Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4552. 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 16-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\xylylene_TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.74769 -1.09288 -0.46937 C 1.60605 -1.5484 0.10098 C 0.60186 -0.63388 0.63793 C 0.86482 0.7934 0.52658 C 2.09406 1.22066 -0.12567 C 3.00065 0.32615 -0.58984 H -1.23426 -0.56537 1.78293 H 3.50469 -1.77694 -0.8531 H 1.40622 -2.61468 0.19647 C -0.60195 -1.11127 1.09343 C -0.09832 1.71436 0.87376 H 2.26212 2.29445 -0.21508 H 3.9288 0.64156 -1.06047 H -0.01368 2.76075 0.6017 S -1.98774 -0.15494 -0.61684 O -1.44667 1.19548 -0.50925 O -3.25473 -0.64784 -0.18345 H -0.88839 1.51532 1.58997 H -0.83964 -2.166 1.08176 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) 1.355 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) 1.3771 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3555 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0905 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0832 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0812 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.0 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0848 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) 120.8101 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4865 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7034 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5693 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.375 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0451 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.495 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4754 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6543 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.3353 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.6736 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4832 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6355 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1212 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2392 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1263 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 118.0266 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8469 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.2211 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.8983 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.726 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 121.8335 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 97.1042 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 123.582 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 97.4385 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.5475 calculate D2E/DX2 analytically ! ! A27 A(16,11,18) 85.2926 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.8087 calculate D2E/DX2 analytically ! ! A29 A(11,16,15) 122.7678 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.2092 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.995 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8525 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0666 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2452 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6427 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.8142 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2979 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.6101 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.6922 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4462 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.4716 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8779 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.7421 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1175 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2533 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 159.006 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 0.7556 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -28.2045 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 173.5451 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.8539 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.8745 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -173.7342 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.9941 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.4341 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -63.0819 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 25.9715 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.2552 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 108.6074 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -162.3393 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.3109 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.8055 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.4473 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.4363 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) 57.7526 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) -178.7214 calculate D2E/DX2 analytically ! ! D37 D(18,11,16,15) -65.5482 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,11) 102.248 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 2.747694 -1.092880 -0.469374 2 6 0 1.606046 -1.548400 0.100977 3 6 0 0.601862 -0.633877 0.637925 4 6 0 0.864815 0.793404 0.526582 5 6 0 2.094057 1.220658 -0.125670 6 6 0 3.000650 0.326151 -0.589837 7 1 0 -1.234264 -0.565371 1.782929 8 1 0 3.504692 -1.776944 -0.853100 9 1 0 1.406224 -2.614678 0.196472 10 6 0 -0.601949 -1.111266 1.093433 11 6 0 -0.098319 1.714359 0.873764 12 1 0 2.262119 2.294446 -0.215078 13 1 0 3.928796 0.641559 -1.060467 14 1 0 -0.013683 2.760754 0.601696 15 16 0 -1.987737 -0.154942 -0.616840 16 8 0 -1.446667 1.195477 -0.509247 17 8 0 -3.254732 -0.647841 -0.183447 18 1 0 -0.888387 1.515316 1.589967 19 1 0 -0.839641 -2.165995 1.081758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355049 0.000000 3 C 2.457924 1.460497 0.000000 4 C 2.845212 2.492912 1.455566 0.000000 5 C 2.428545 2.820852 2.499805 1.455684 0.000000 6 C 1.446426 2.436408 2.860636 2.454895 1.355546 7 H 4.605119 3.444223 2.164968 2.798358 4.232065 8 H 1.090062 2.137136 3.457771 3.934357 3.391852 9 H 2.135126 1.089035 2.182991 3.466572 3.909820 10 C 3.696324 2.459938 1.372789 2.469916 3.767297 11 C 4.217155 3.761337 2.461724 1.377070 2.459496 12 H 3.431388 3.911239 3.472628 2.180744 1.090532 13 H 2.180062 3.397063 3.947121 3.453949 2.139034 14 H 4.860338 4.630664 3.450178 2.155891 2.709894 15 S 4.829677 3.920748 2.917162 3.216182 4.335270 16 O 4.778162 4.149734 2.976409 2.564674 3.561529 17 O 6.025689 4.951673 3.943116 4.421764 5.666054 18 H 4.925917 4.222043 2.783210 2.173859 3.453289 19 H 4.052969 2.706426 2.149954 3.459976 4.640462 6 7 8 9 10 6 C 0.000000 7 H 4.935517 0.000000 8 H 2.178618 5.556461 0.000000 9 H 3.436415 3.699822 2.491379 0.000000 10 C 4.228272 1.083157 4.593106 2.664122 0.000000 11 C 3.697683 2.704463 5.305935 4.632811 2.878551 12 H 2.135429 4.939158 4.304332 5.000143 4.638314 13 H 1.087396 6.016541 2.464147 4.306547 5.314069 14 H 4.053794 3.734734 5.923352 5.574550 3.947202 15 S 5.011605 2.548542 5.731796 4.269748 2.400000 16 O 4.532202 2.898236 5.785281 4.811892 2.933120 17 O 6.343786 2.820590 6.885719 5.073194 2.980343 18 H 4.614138 2.118047 6.008885 4.925842 2.688406 19 H 4.873690 1.791470 4.771610 2.455394 1.081243 11 12 13 14 15 11 C 0.000000 12 H 2.663409 0.000000 13 H 4.594541 2.494901 0.000000 14 H 1.084494 2.462486 4.774611 0.000000 15 S 3.047308 4.921604 5.986366 3.725990 0.000000 16 O 2.000000 3.879351 5.431968 2.395356 1.458754 17 O 4.081743 6.252495 7.350836 4.768581 1.426904 18 H 1.084791 3.713613 5.567181 1.814636 2.977974 19 H 3.956004 5.585538 5.933758 5.018518 2.871880 16 17 18 19 16 O 0.000000 17 O 2.602511 0.000000 18 H 2.195603 3.663855 0.000000 19 H 3.768192 3.120609 3.716545 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 2.747694 -1.092880 -0.469374 2 6 0 1.606046 -1.548400 0.100977 3 6 0 0.601862 -0.633877 0.637925 4 6 0 0.864815 0.793404 0.526582 5 6 0 2.094057 1.220658 -0.125670 6 6 0 3.000650 0.326151 -0.589837 7 1 0 -1.234264 -0.565371 1.782929 8 1 0 3.504692 -1.776944 -0.853100 9 1 0 1.406224 -2.614678 0.196472 10 6 0 -0.601949 -1.111266 1.093433 11 6 0 -0.098319 1.714359 0.873764 12 1 0 2.262119 2.294446 -0.215078 13 1 0 3.928796 0.641559 -1.060467 14 1 0 -0.013683 2.760754 0.601696 15 16 0 -1.987737 -0.154942 -0.616840 16 8 0 -1.446667 1.195477 -0.509247 17 8 0 -3.254732 -0.647841 -0.183447 18 1 0 -0.888387 1.515316 1.589967 19 1 0 -0.839641 -2.165995 1.081758 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0169334 0.6905193 0.5923908 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 337.4707393407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.356311547318E-02 A.U. after 22 cycles NFock= 21 Conv=0.74D-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=6.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=9.05D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.54D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.76D-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=6.13D-07 Max=6.38D-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=3.37D-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 -- -1.17033 -1.10103 -1.08256 -1.01649 -0.99012 Alpha occ. eigenvalues -- -0.90384 -0.84756 -0.77480 -0.75077 -0.71702 Alpha occ. eigenvalues -- -0.63538 -0.61213 -0.59172 -0.56592 -0.54707 Alpha occ. eigenvalues -- -0.54127 -0.52933 -0.51817 -0.51250 -0.49644 Alpha occ. eigenvalues -- -0.48080 -0.45683 -0.44771 -0.43499 -0.42976 Alpha occ. eigenvalues -- -0.39916 -0.37749 -0.34516 -0.31020 Alpha virt. eigenvalues -- -0.03511 -0.01762 0.02042 0.03125 0.04161 Alpha virt. eigenvalues -- 0.08915 0.09992 0.14111 0.14241 0.15937 Alpha virt. eigenvalues -- 0.16801 0.18096 0.18656 0.19130 0.20448 Alpha virt. eigenvalues -- 0.20629 0.20948 0.21163 0.21441 0.22160 Alpha virt. eigenvalues -- 0.22343 0.22484 0.23728 0.27428 0.28389 Alpha virt. eigenvalues -- 0.28944 0.29542 0.32620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055008 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.260855 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.792637 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.163039 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.063957 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.226261 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 0.823963 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859628 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840031 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.548345 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.066259 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858417 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 0.846027 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853295 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808833 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.628014 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624864 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855718 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 0.824848 Mulliken charges: 1 1 C -0.055008 2 C -0.260855 3 C 0.207363 4 C -0.163039 5 C -0.063957 6 C -0.226261 7 H 0.176037 8 H 0.140372 9 H 0.159969 10 C -0.548345 11 C -0.066259 12 H 0.141583 13 H 0.153973 14 H 0.146705 15 S 1.191167 16 O -0.628014 17 O -0.624864 18 H 0.144282 19 H 0.175152 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085364 2 C -0.100886 3 C 0.207363 4 C -0.163039 5 C 0.077626 6 C -0.072288 10 C -0.197156 11 C 0.224728 15 S 1.191167 16 O -0.628014 17 O -0.624864 APT charges: 1 1 C -0.055008 2 C -0.260855 3 C 0.207363 4 C -0.163039 5 C -0.063957 6 C -0.226261 7 H 0.176037 8 H 0.140372 9 H 0.159969 10 C -0.548345 11 C -0.066259 12 H 0.141583 13 H 0.153973 14 H 0.146705 15 S 1.191167 16 O -0.628014 17 O -0.624864 18 H 0.144282 19 H 0.175152 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.085364 2 C -0.100886 3 C 0.207363 4 C -0.163039 5 C 0.077626 6 C -0.072288 10 C -0.197156 11 C 0.224728 15 S 1.191167 16 O -0.628014 17 O -0.624864 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4805 Y= 0.7214 Z= -0.5281 Tot= 2.6367 N-N= 3.374707393407D+02 E-N=-6.034627770920D+02 KE=-3.431272709321D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.175 15.576 106.965 -17.161 -1.727 38.810 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 0.000017295 -0.000005641 -0.000006719 2 6 -0.000011704 0.000002938 0.000028427 3 6 -0.000023624 -0.000024682 -0.000038985 4 6 -0.000032248 0.000011329 0.000008541 5 6 0.000013821 -0.000015669 0.000008522 6 6 0.000011803 0.000012768 -0.000009052 7 1 -0.000003074 -0.000000187 0.000003141 8 1 0.000006049 -0.000002265 -0.000007191 9 1 -0.000003475 -0.000001393 0.000001144 10 6 -0.002698096 0.001873834 -0.003363359 11 6 -0.000719019 -0.000257911 -0.000673901 12 1 -0.000000382 0.000007996 -0.000006943 13 1 0.000007275 -0.000000496 -0.000000831 14 1 0.000015252 0.000010990 0.000002876 15 16 0.002702214 -0.001880942 0.003345172 16 8 0.000679285 0.000234073 0.000710666 17 8 0.000023804 0.000013138 0.000000343 18 1 0.000017707 0.000005314 -0.000009759 19 1 -0.000002884 0.000016806 0.000007908 ------------------------------------------------------------------- Cartesian Forces: Max 0.003363359 RMS 0.000900297 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 0.012863985 RMS 0.002582234 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 --- -0.08586 0.00709 0.00851 0.00910 0.01120 Eigenvalues --- 0.01639 0.01983 0.02269 0.02292 0.02450 Eigenvalues --- 0.02544 0.02797 0.03045 0.03271 0.04340 Eigenvalues --- 0.04960 0.06423 0.07046 0.07879 0.08455 Eigenvalues --- 0.10269 0.10711 0.10934 0.10966 0.11182 Eigenvalues --- 0.11215 0.14194 0.14848 0.15034 0.16484 Eigenvalues --- 0.19993 0.23619 0.25801 0.26252 0.26372 Eigenvalues --- 0.26654 0.27391 0.27500 0.27959 0.28061 Eigenvalues --- 0.29283 0.40557 0.41590 0.42434 0.45499 Eigenvalues --- 0.49582 0.61739 0.63734 0.66885 0.70739 Eigenvalues --- 0.85476 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 D27 1 -0.71069 -0.30478 -0.25662 0.21674 0.18411 A28 R7 R9 D30 D26 1 -0.16322 0.15903 0.14211 0.13902 0.13777 RFO step: Lambda0=1.076004252D-03 Lambda=-1.44331790D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02803392 RMS(Int)= 0.00039972 Iteration 2 RMS(Cart)= 0.00056676 RMS(Int)= 0.00017812 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00017812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56067 0.00037 0.00000 -0.00154 -0.00154 2.55913 R2 2.73335 0.00059 0.00000 0.00302 0.00302 2.73637 R3 2.05992 0.00001 0.00000 0.00020 0.00020 2.06011 R4 2.75994 -0.00021 0.00000 0.00118 0.00118 2.76112 R5 2.05798 0.00000 0.00000 0.00044 0.00044 2.05842 R6 2.75062 -0.00218 0.00000 0.00715 0.00716 2.75778 R7 2.59419 0.00060 0.00000 -0.00143 -0.00143 2.59276 R8 2.75084 -0.00031 0.00000 0.00608 0.00608 2.75693 R9 2.60228 -0.00231 0.00000 -0.01291 -0.01291 2.58937 R10 2.56161 0.00026 0.00000 -0.00272 -0.00272 2.55889 R11 2.06081 0.00001 0.00000 0.00021 0.00021 2.06102 R12 2.05488 0.00001 0.00000 0.00055 0.00055 2.05543 R13 2.04687 0.00000 0.00000 0.00377 0.00377 2.05064 R14 2.04325 -0.00002 0.00000 0.00251 0.00251 2.04577 R15 2.04940 0.00001 0.00000 -0.00172 -0.00172 2.04768 R16 3.77945 -0.00468 0.00000 0.14423 0.14423 3.92368 R17 2.04996 -0.00002 0.00000 -0.00203 -0.00203 2.04793 R18 2.75665 0.00047 0.00000 -0.00965 -0.00965 2.74700 R19 2.69646 -0.00003 0.00000 0.00216 0.00216 2.69862 A1 2.10853 0.00009 0.00000 0.00020 0.00019 2.10873 A2 2.12034 -0.00004 0.00000 0.00081 0.00081 2.12115 A3 2.05431 -0.00005 0.00000 -0.00100 -0.00100 2.05331 A4 2.12179 -0.00065 0.00000 0.00081 0.00080 2.12259 A5 2.11839 0.00035 0.00000 0.00004 0.00004 2.11843 A6 2.04282 0.00031 0.00000 -0.00083 -0.00083 2.04199 A7 2.05067 0.00035 0.00000 0.00032 0.00032 2.05099 A8 2.10269 0.00239 0.00000 0.00000 0.00000 2.10269 A9 2.12327 -0.00291 0.00000 -0.00058 -0.00058 2.12268 A10 2.06534 0.00109 0.00000 -0.00325 -0.00325 2.06209 A11 2.10615 -0.00622 0.00000 0.00432 0.00431 2.11047 A12 2.10283 0.00496 0.00000 -0.00032 -0.00033 2.10250 A13 2.12294 -0.00092 0.00000 0.00101 0.00101 2.12395 A14 2.04415 0.00046 0.00000 -0.00227 -0.00227 2.04188 A15 2.11602 0.00046 0.00000 0.00127 0.00127 2.11729 A16 2.09660 0.00000 0.00000 0.00097 0.00097 2.09757 A17 2.05995 0.00000 0.00000 -0.00156 -0.00155 2.05840 A18 2.12663 0.00000 0.00000 0.00058 0.00058 2.12721 A19 2.15061 0.00000 0.00000 -0.00409 -0.00417 2.14644 A20 2.12753 0.00001 0.00000 -0.00113 -0.00120 2.12632 A21 1.94999 -0.00001 0.00000 -0.00196 -0.00204 1.94795 A22 2.12640 0.00136 0.00000 0.00517 0.00483 2.13122 A23 1.69479 -0.01003 0.00000 -0.02456 -0.02437 1.67042 A24 2.15691 -0.00055 0.00000 0.00834 0.00725 2.16416 A25 1.70062 0.00780 0.00000 0.02389 0.02394 1.72456 A26 1.98178 -0.00024 0.00000 -0.00254 -0.00279 1.97898 A27 1.48864 0.00019 0.00000 -0.05237 -0.05221 1.43643 A28 2.24814 -0.00002 0.00000 -0.00160 -0.00160 2.24653 A29 2.14270 -0.01286 0.00000 -0.01384 -0.01384 2.12887 D1 -0.02110 -0.00050 0.00000 0.00079 0.00078 -0.02032 D2 -3.14151 -0.00097 0.00000 0.00003 0.00003 -3.14147 D3 3.12156 0.00010 0.00000 0.00070 0.00070 3.12226 D4 0.00116 -0.00037 0.00000 -0.00006 -0.00006 0.00111 D5 0.00428 0.00039 0.00000 0.00078 0.00078 0.00506 D6 -3.13536 0.00049 0.00000 0.00078 0.00078 -3.13458 D7 -3.13835 -0.00019 0.00000 0.00087 0.00087 -3.13748 D8 0.00520 -0.00009 0.00000 0.00087 0.00087 0.00607 D9 0.01065 -0.00029 0.00000 -0.00113 -0.00113 0.00952 D10 3.03150 -0.00200 0.00000 -0.00355 -0.00355 3.02795 D11 3.13193 0.00016 0.00000 -0.00039 -0.00039 3.13153 D12 -0.13040 -0.00155 0.00000 -0.00282 -0.00282 -0.13323 D13 0.01532 0.00118 0.00000 -0.00008 -0.00008 0.01525 D14 3.01492 0.00033 0.00000 0.00585 0.00586 3.02078 D15 -3.00402 0.00252 0.00000 0.00234 0.00234 -3.00168 D16 -0.00442 0.00167 0.00000 0.00827 0.00827 0.00385 D17 2.77518 0.00077 0.00000 -0.00467 -0.00466 2.77052 D18 0.01319 0.00077 0.00000 0.01958 0.01957 0.03276 D19 -0.49226 -0.00077 0.00000 -0.00713 -0.00712 -0.49938 D20 3.02893 -0.00076 0.00000 0.01712 0.01710 3.04604 D21 -0.03236 -0.00133 0.00000 0.00163 0.00162 -0.03073 D22 3.12195 -0.00088 0.00000 0.00052 0.00052 3.12247 D23 -3.03223 0.00046 0.00000 -0.00468 -0.00467 -3.03691 D24 0.12207 0.00091 0.00000 -0.00579 -0.00578 0.11629 D25 -2.90482 0.00386 0.00000 0.00994 0.00998 -2.89485 D26 -1.10099 0.00697 0.00000 0.02385 0.02389 -1.07710 D27 0.45329 0.00050 0.00000 -0.05461 -0.05471 0.39858 D28 0.09172 0.00265 0.00000 0.01577 0.01582 0.10754 D29 1.89556 0.00576 0.00000 0.02968 0.02973 1.92529 D30 -2.83335 -0.00071 0.00000 -0.04878 -0.04886 -2.88222 D31 0.02288 0.00053 0.00000 -0.00195 -0.00195 0.02093 D32 -3.12075 0.00043 0.00000 -0.00196 -0.00196 -3.12270 D33 -3.13195 0.00007 0.00000 -0.00083 -0.00082 -3.13277 D34 0.00762 -0.00004 0.00000 -0.00083 -0.00083 0.00679 D35 1.00797 -0.00069 0.00000 -0.01321 -0.01248 0.99549 D36 -3.11928 0.00016 0.00000 -0.00808 -0.00798 -3.12725 D37 -1.14403 -0.00033 0.00000 -0.01704 -0.01788 -1.16191 D38 1.78456 -0.00001 0.00000 0.02877 0.02877 1.81334 Item Value Threshold Converged? Maximum Force 0.012864 0.000450 NO RMS Force 0.002582 0.000300 NO Maximum Displacement 0.124557 0.001800 NO RMS Displacement 0.028289 0.001200 NO Predicted change in Energy=-1.932808D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.737990 -1.092554 -0.475856 2 6 0 1.592634 -1.541364 0.090431 3 6 0 0.595436 -0.622028 0.633838 4 6 0 0.871388 0.807540 0.534367 5 6 0 2.108962 1.226069 -0.114973 6 6 0 3.004891 0.326419 -0.585654 7 1 0 -1.238626 -0.544183 1.778909 8 1 0 3.489214 -1.780157 -0.864861 9 1 0 1.382669 -2.606628 0.177791 10 6 0 -0.613543 -1.091869 1.081151 11 6 0 -0.073424 1.733526 0.891337 12 1 0 2.287442 2.299000 -0.195378 13 1 0 3.936471 0.634920 -1.054742 14 1 0 0.014473 2.779389 0.621888 15 16 0 -1.979715 -0.204938 -0.601728 16 8 0 -1.474874 1.156221 -0.527737 17 8 0 -3.242793 -0.713754 -0.171547 18 1 0 -0.893301 1.531765 1.570699 19 1 0 -0.853718 -2.147443 1.074507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354235 0.000000 3 C 2.458324 1.461121 0.000000 4 C 2.848704 2.496923 1.459352 0.000000 5 C 2.429387 2.822670 2.503386 1.458904 0.000000 6 C 1.448025 2.437246 2.862199 2.457185 1.354104 7 H 4.604145 3.444032 2.163569 2.797892 4.234020 8 H 1.090165 2.136966 3.458514 3.937897 3.391876 9 H 2.134613 1.089269 2.183198 3.470605 3.911877 10 C 3.695544 2.459835 1.372031 2.472195 3.770356 11 C 4.214261 3.760598 2.462177 1.370236 2.456213 12 H 3.432827 3.913162 3.476045 2.182244 1.090643 13 H 2.180741 3.397234 3.948891 3.456848 2.138319 14 H 4.859478 4.630544 3.450695 2.151778 2.709733 15 S 4.802129 3.876441 2.886518 3.231812 4.359127 16 O 4.775763 4.131429 2.966077 2.598959 3.608204 17 O 6.000488 4.912731 3.922889 4.442874 5.692750 18 H 4.925618 4.220804 2.780804 2.170855 3.456664 19 H 4.051763 2.705619 2.149680 3.464053 4.644665 6 7 8 9 10 6 C 0.000000 7 H 4.935234 0.000000 8 H 2.179493 5.556044 0.000000 9 H 3.437618 3.699790 2.491528 0.000000 10 C 4.228811 1.085152 4.592747 2.663722 0.000000 11 C 3.692895 2.708032 5.303074 4.633173 2.882814 12 H 2.134976 4.941119 4.304879 5.002305 4.641469 13 H 1.087685 6.016767 2.463471 4.306817 5.314740 14 H 4.051890 3.735651 5.922306 5.574797 3.948667 15 S 5.012872 2.516294 5.697345 4.204925 2.342041 16 O 4.556338 2.875379 5.777382 4.777275 2.895569 17 O 6.347204 2.801735 6.851118 5.009981 2.936865 18 H 4.615042 2.114748 6.008928 4.924077 2.683538 19 H 4.874934 1.792980 4.770441 2.452831 1.082572 11 12 13 14 15 11 C 0.000000 12 H 2.659774 0.000000 13 H 4.590579 2.495389 0.000000 14 H 1.083586 2.462739 4.774086 0.000000 15 S 3.101746 4.964217 5.992648 3.792127 0.000000 16 O 2.076322 3.946065 5.461881 2.484847 1.453648 17 O 4.142922 6.297678 7.358042 4.841629 1.428046 18 H 1.083715 3.718172 5.569916 1.811315 2.985945 19 H 3.962868 5.590201 5.934741 5.023175 2.801956 16 17 18 19 16 O 0.000000 17 O 2.597925 0.000000 18 H 2.209681 3.687531 0.000000 19 H 3.723871 3.052178 3.712727 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 2.717741 -1.140342 -0.449522 2 6 0 1.563638 -1.555394 0.124700 3 6 0 0.582756 -0.606088 0.645818 4 6 0 0.884973 0.815621 0.514988 5 6 0 2.130830 1.196866 -0.141436 6 6 0 3.010727 0.270712 -0.590454 7 1 0 -1.251025 -0.469203 1.785790 8 1 0 3.456739 -1.850071 -0.821851 9 1 0 1.334086 -2.614428 0.235416 10 6 0 -0.635193 -1.043653 1.101456 11 6 0 -0.043172 1.766458 0.849655 12 1 0 2.329034 2.264294 -0.245423 13 1 0 3.948397 0.551589 -1.064734 14 1 0 0.064209 2.804269 0.557123 15 16 0 -1.982751 -0.169646 -0.603054 16 8 0 -1.453157 1.183367 -0.558556 17 8 0 -3.255482 -0.645563 -0.163765 18 1 0 -0.867470 1.594924 1.531966 19 1 0 -0.894653 -2.094544 1.117925 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0147296 0.6914827 0.5924023 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 337.4071905354 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\yrt13\Desktop\Y3 TS\xylylene_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 0.013693 0.000000 0.005608 Ang= 1.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372350445485E-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 0.000102926 0.000147910 -0.000051925 2 6 -0.000158228 0.000041361 0.000123576 3 6 0.000532528 0.000196036 -0.000050921 4 6 0.000658371 -0.000630440 -0.000330841 5 6 -0.000186915 0.000018927 0.000171502 6 6 0.000070660 -0.000192691 -0.000035180 7 1 0.000090603 -0.000022400 0.000208582 8 1 -0.000002490 -0.000001157 -0.000000841 9 1 0.000003745 0.000001995 -0.000000683 10 6 -0.000419136 0.000002241 -0.000097869 11 6 -0.000812787 0.000130159 -0.000379529 12 1 0.000000394 -0.000002432 -0.000004155 13 1 -0.000006960 0.000000536 -0.000004066 14 1 0.000130930 0.000188202 0.000195616 15 16 -0.000158236 -0.000554677 -0.000242189 16 8 0.000247854 0.000767196 0.000241323 17 8 -0.000098029 -0.000012629 0.000026646 18 1 -0.000073781 0.000018984 0.000100921 19 1 0.000078549 -0.000097122 0.000130033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812787 RMS 0.000256797 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 0.000874981 RMS 0.000185943 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 --- -0.08594 0.00707 0.00846 0.00909 0.01120 Eigenvalues --- 0.01652 0.01952 0.02275 0.02287 0.02472 Eigenvalues --- 0.02598 0.02783 0.03047 0.03260 0.04341 Eigenvalues --- 0.04960 0.06422 0.07048 0.07878 0.08459 Eigenvalues --- 0.10271 0.10715 0.10943 0.11010 0.11191 Eigenvalues --- 0.11217 0.14193 0.14848 0.15034 0.16484 Eigenvalues --- 0.20006 0.23625 0.25801 0.26252 0.26371 Eigenvalues --- 0.26652 0.27392 0.27500 0.27960 0.28061 Eigenvalues --- 0.29265 0.40556 0.41595 0.42435 0.45498 Eigenvalues --- 0.49614 0.61777 0.63734 0.66902 0.70744 Eigenvalues --- 0.85795 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 D27 1 -0.70947 -0.30526 -0.25544 0.21397 0.18634 A28 R7 D26 R9 D30 1 -0.16279 0.15834 0.14182 0.13913 0.13888 RFO step: Lambda0=7.452783335D-07 Lambda=-1.11430669D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00330475 RMS(Int)= 0.00000714 Iteration 2 RMS(Cart)= 0.00000912 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55913 0.00008 0.00000 0.00009 0.00009 2.55922 R2 2.73637 -0.00015 0.00000 -0.00010 -0.00010 2.73627 R3 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R4 2.76112 -0.00011 0.00000 -0.00010 -0.00010 2.76102 R5 2.05842 0.00000 0.00000 -0.00004 -0.00004 2.05838 R6 2.75778 -0.00014 0.00000 -0.00011 -0.00011 2.75766 R7 2.59276 0.00034 0.00000 -0.00023 -0.00023 2.59253 R8 2.75693 -0.00014 0.00000 -0.00048 -0.00048 2.75644 R9 2.58937 0.00087 0.00000 0.00080 0.00080 2.59017 R10 2.55889 0.00011 0.00000 0.00019 0.00019 2.55908 R11 2.06102 0.00000 0.00000 -0.00002 -0.00002 2.06100 R12 2.05543 0.00000 0.00000 -0.00004 -0.00004 2.05539 R13 2.05064 0.00007 0.00000 -0.00014 -0.00014 2.05050 R14 2.04577 0.00008 0.00000 0.00005 0.00005 2.04581 R15 2.04768 0.00014 0.00000 0.00036 0.00036 2.04804 R16 3.92368 -0.00007 0.00000 -0.00083 -0.00083 3.92285 R17 2.04793 0.00012 0.00000 0.00046 0.00046 2.04839 R18 2.74700 0.00063 0.00000 0.00082 0.00082 2.74782 R19 2.69862 0.00010 0.00000 -0.00030 -0.00030 2.69831 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 2.11846 A6 2.04199 0.00000 0.00000 0.00012 0.00012 2.04211 A7 2.05099 0.00003 0.00000 -0.00003 -0.00003 2.05097 A8 2.10269 -0.00004 0.00000 0.00045 0.00045 2.10314 A9 2.12268 0.00003 0.00000 -0.00027 -0.00028 2.12241 A10 2.06209 0.00000 0.00000 0.00027 0.00027 2.06236 A11 2.11047 0.00015 0.00000 -0.00045 -0.00045 2.11001 A12 2.10250 -0.00014 0.00000 0.00052 0.00052 2.10302 A13 2.12395 0.00003 0.00000 -0.00015 -0.00015 2.12380 A14 2.04188 -0.00001 0.00000 0.00019 0.00019 2.04208 A15 2.11729 -0.00002 0.00000 -0.00004 -0.00004 2.11726 A16 2.09757 -0.00003 0.00000 0.00000 0.00000 2.09757 A17 2.05840 0.00002 0.00000 0.00006 0.00006 2.05845 A18 2.12721 0.00001 0.00000 -0.00006 -0.00006 2.12716 A19 2.14644 -0.00008 0.00000 0.00010 0.00010 2.14654 A20 2.12632 -0.00006 0.00000 -0.00007 -0.00007 2.12626 A21 1.94795 0.00003 0.00000 0.00000 0.00000 1.94794 A22 2.13122 -0.00003 0.00000 0.00025 0.00024 2.13146 A23 1.67042 0.00061 0.00000 0.00279 0.00279 1.67321 A24 2.16416 0.00001 0.00000 0.00004 0.00004 2.16420 A25 1.72456 -0.00031 0.00000 0.00340 0.00339 1.72796 A26 1.97898 -0.00002 0.00000 -0.00092 -0.00092 1.97806 A27 1.43643 -0.00002 0.00000 -0.00204 -0.00204 1.43439 A28 2.24653 -0.00006 0.00000 0.00014 0.00014 2.24667 A29 2.12887 0.00050 0.00000 -0.00090 -0.00090 2.12796 D1 -0.02032 0.00004 0.00000 0.00019 0.00019 -0.02013 D2 -3.14147 0.00007 0.00000 0.00013 0.00013 -3.14135 D3 3.12226 0.00000 0.00000 0.00007 0.00007 3.12233 D4 0.00111 0.00003 0.00000 0.00001 0.00001 0.00112 D5 0.00506 -0.00003 0.00000 -0.00017 -0.00017 0.00489 D6 -3.13458 -0.00003 0.00000 -0.00017 -0.00017 -3.13475 D7 -3.13748 0.00001 0.00000 -0.00006 -0.00006 -3.13754 D8 0.00607 0.00001 0.00000 -0.00006 -0.00006 0.00601 D9 0.00952 0.00002 0.00000 0.00043 0.00043 0.00995 D10 3.02795 0.00014 0.00000 0.00171 0.00171 3.02966 D11 3.13153 -0.00001 0.00000 0.00049 0.00049 3.13202 D12 -0.13323 0.00011 0.00000 0.00176 0.00176 -0.13146 D13 0.01525 -0.00009 0.00000 -0.00103 -0.00103 0.01422 D14 3.02078 0.00001 0.00000 0.00187 0.00186 3.02264 D15 -3.00168 -0.00020 0.00000 -0.00237 -0.00237 -3.00405 D16 0.00385 -0.00010 0.00000 0.00052 0.00052 0.00437 D17 2.77052 -0.00025 0.00000 0.00115 0.00115 2.77167 D18 0.03276 0.00008 0.00000 0.00107 0.00107 0.03382 D19 -0.49938 -0.00013 0.00000 0.00250 0.00250 -0.49688 D20 3.04604 0.00020 0.00000 0.00242 0.00242 3.04845 D21 -0.03073 0.00010 0.00000 0.00108 0.00109 -0.02965 D22 3.12247 0.00006 0.00000 0.00063 0.00063 3.12309 D23 -3.03691 -0.00002 0.00000 -0.00172 -0.00172 -3.03862 D24 0.11629 -0.00006 0.00000 -0.00217 -0.00218 0.11411 D25 -2.89485 -0.00042 0.00000 -0.00912 -0.00912 -2.90397 D26 -1.07710 -0.00039 0.00000 -0.00307 -0.00307 -1.08017 D27 0.39858 -0.00001 0.00000 -0.00367 -0.00367 0.39491 D28 0.10754 -0.00030 0.00000 -0.00618 -0.00618 0.10136 D29 1.92529 -0.00028 0.00000 -0.00013 -0.00013 1.92516 D30 -2.88222 0.00010 0.00000 -0.00073 -0.00073 -2.88295 D31 0.02093 -0.00004 0.00000 -0.00048 -0.00048 0.02044 D32 -3.12270 -0.00004 0.00000 -0.00048 -0.00048 -3.12319 D33 -3.13277 0.00000 0.00000 0.00000 0.00000 -3.13277 D34 0.00679 0.00000 0.00000 0.00000 0.00000 0.00678 D35 0.99549 -0.00008 0.00000 -0.00481 -0.00481 0.99068 D36 -3.12725 -0.00003 0.00000 -0.00309 -0.00308 -3.13033 D37 -1.16191 -0.00003 0.00000 -0.00452 -0.00452 -1.16644 D38 1.81334 0.00002 0.00000 0.00510 0.00510 1.81844 Item Value Threshold Converged? Maximum Force 0.000875 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.013718 0.001800 NO RMS Displacement 0.003308 0.001200 NO Predicted change in Energy=-5.198909D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.738549 -1.092987 -0.475752 2 6 0 1.593508 -1.542056 0.091076 3 6 0 0.595964 -0.622768 0.633791 4 6 0 0.870963 0.806796 0.532511 5 6 0 2.108318 1.225601 -0.116492 6 6 0 3.004741 0.325983 -0.586582 7 1 0 -1.237105 -0.543301 1.780117 8 1 0 3.490065 -1.780508 -0.864329 9 1 0 1.384173 -2.607354 0.179296 10 6 0 -0.612001 -1.092442 1.083639 11 6 0 -0.074199 1.732434 0.891078 12 1 0 2.286304 2.298547 -0.197696 13 1 0 3.936124 0.634654 -1.055904 14 1 0 0.016057 2.779896 0.627924 15 16 0 -1.981434 -0.201053 -0.605584 16 8 0 -1.479128 1.161214 -0.526374 17 8 0 -3.243882 -0.713836 -0.178806 18 1 0 -0.894449 1.529437 1.570012 19 1 0 -0.850993 -2.148327 1.080519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354281 0.000000 3 C 2.458224 1.461070 0.000000 4 C 2.848447 2.496807 1.459292 0.000000 5 C 2.429426 2.822773 2.503320 1.458647 0.000000 6 C 1.447971 2.437288 2.862106 2.456941 1.354205 7 H 4.604013 3.444233 2.163451 2.797005 4.232967 8 H 1.090161 2.136957 3.458402 3.937638 3.391928 9 H 2.134650 1.089249 2.183214 3.470528 3.911960 10 C 3.695659 2.460001 1.371910 2.471848 3.770117 11 C 4.214592 3.760789 2.462172 1.370660 2.456717 12 H 3.432833 3.913258 3.476017 2.182135 1.090635 13 H 2.180712 3.397275 3.948778 3.456574 2.138360 14 H 4.860997 4.632044 3.451731 2.152462 2.710635 15 S 4.805272 3.881215 2.890825 3.232211 4.358971 16 O 4.782551 4.138842 2.972303 2.601880 3.611360 17 O 6.001784 4.915193 3.925942 4.444124 5.693096 18 H 4.925539 4.220338 2.780256 2.171474 3.457343 19 H 4.052226 2.705946 2.149554 3.463841 4.644756 6 7 8 9 10 6 C 0.000000 7 H 4.934591 0.000000 8 H 2.179447 5.556070 0.000000 9 H 3.437627 3.700546 2.491507 0.000000 10 C 4.228759 1.085078 4.592925 2.664114 0.000000 11 C 3.693434 2.705867 5.303413 4.633276 2.882055 12 H 2.135039 4.939864 4.304895 5.002382 4.641207 13 H 1.087664 6.016053 2.463468 4.306831 5.314692 14 H 4.053263 3.733846 5.923920 5.576332 3.949321 15 S 5.013988 2.522445 5.700782 4.211131 2.350190 16 O 4.561395 2.878168 5.784533 4.785245 2.902244 17 O 6.347661 2.809557 6.852282 5.013236 2.943451 18 H 4.615505 2.111351 6.008803 4.923338 2.681527 19 H 4.875257 1.792938 4.771007 2.453340 1.082598 11 12 13 14 15 11 C 0.000000 12 H 2.660429 0.000000 13 H 4.591138 2.495389 0.000000 14 H 1.083777 2.463202 4.775381 0.000000 15 S 3.100954 4.962657 5.993220 3.794413 0.000000 16 O 2.075883 3.947155 5.466500 2.487592 1.454084 17 O 4.144367 6.297441 7.358003 4.846048 1.427887 18 H 1.083960 3.719342 5.570503 1.811132 2.984854 19 H 3.962273 5.590273 5.935130 5.024341 2.812955 16 17 18 19 16 O 0.000000 17 O 2.598263 0.000000 18 H 2.207323 3.689238 0.000000 19 H 3.732255 3.060977 3.710451 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 2.719856 -1.137861 -0.451745 2 6 0 1.567084 -1.555082 0.123686 3 6 0 0.585203 -0.607493 0.645903 4 6 0 0.884653 0.814671 0.514329 5 6 0 2.129239 1.198307 -0.142544 6 6 0 3.010323 0.273661 -0.592648 7 1 0 -1.246677 -0.472238 1.788900 8 1 0 3.459650 -1.846270 -0.824992 9 1 0 1.339524 -2.614518 0.234475 10 6 0 -0.630791 -1.046735 1.104773 11 6 0 -0.044674 1.763778 0.852343 12 1 0 2.325583 2.266073 -0.246504 13 1 0 3.947028 0.556271 -1.067756 14 1 0 0.063586 2.803684 0.566952 15 16 0 -1.984130 -0.168356 -0.604120 16 8 0 -1.458627 1.186508 -0.553640 17 8 0 -3.255327 -0.650252 -0.167435 18 1 0 -0.868536 1.589380 1.534843 19 1 0 -0.887807 -2.098206 1.124020 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0117890 0.6907839 0.5919411 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 337.3182938438 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\yrt13\Desktop\Y3 TS\xylylene_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000741 -0.000210 -0.000455 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372757550844E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-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 0.000000315 0.000000478 0.000001219 2 6 0.000001012 -0.000003125 -0.000004352 3 6 -0.000045611 0.000003095 -0.000016750 4 6 0.000018470 0.000022050 0.000021534 5 6 -0.000001947 -0.000006234 0.000001429 6 6 -0.000001308 -0.000001762 -0.000000453 7 1 -0.000008371 -0.000008866 -0.000033341 8 1 -0.000000364 -0.000000003 0.000000071 9 1 -0.000000665 -0.000000018 -0.000000530 10 6 -0.000016488 0.000036335 -0.000019135 11 6 -0.000065908 -0.000000617 -0.000041119 12 1 0.000000603 -0.000000350 0.000000175 13 1 0.000000160 0.000000331 0.000000466 14 1 0.000028824 -0.000001961 -0.000007590 15 16 0.000064183 -0.000042513 0.000071124 16 8 0.000009645 -0.000026661 0.000052140 17 8 0.000020846 0.000000976 0.000000834 18 1 0.000016973 0.000000760 0.000006326 19 1 -0.000020366 0.000028082 -0.000032049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071124 RMS 0.000023468 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 0.000334920 RMS 0.000077612 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 --- -0.08052 0.00390 0.00739 0.00899 0.01117 Eigenvalues --- 0.01656 0.01683 0.02193 0.02281 0.02387 Eigenvalues --- 0.02636 0.02768 0.03046 0.03254 0.04345 Eigenvalues --- 0.04962 0.06458 0.07049 0.07881 0.08474 Eigenvalues --- 0.10279 0.10723 0.10945 0.11122 0.11211 Eigenvalues --- 0.11331 0.14196 0.14848 0.15032 0.16484 Eigenvalues --- 0.20050 0.23714 0.25812 0.26253 0.26371 Eigenvalues --- 0.26652 0.27395 0.27500 0.27967 0.28061 Eigenvalues --- 0.29221 0.40557 0.41603 0.42471 0.45496 Eigenvalues --- 0.49674 0.61943 0.63734 0.66925 0.70764 Eigenvalues --- 0.86742 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 A28 1 -0.72691 -0.29494 -0.25172 0.21636 -0.16468 D27 R7 R9 R6 A25 1 0.15986 0.15647 0.13967 -0.13666 0.13436 RFO step: Lambda0=7.683295494D-07 Lambda=-1.50404246D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186725 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55922 0.00001 0.00000 -0.00004 -0.00004 2.55918 R2 2.73627 0.00002 0.00000 0.00006 0.00006 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76102 0.00000 0.00000 0.00005 0.00005 2.76107 R5 2.05838 0.00000 0.00000 0.00001 0.00001 2.05839 R6 2.75766 -0.00006 0.00000 0.00017 0.00017 2.75783 R7 2.59253 -0.00001 0.00000 -0.00010 -0.00010 2.59244 R8 2.75644 -0.00001 0.00000 0.00013 0.00013 2.75657 R9 2.59017 -0.00008 0.00000 -0.00028 -0.00028 2.58989 R10 2.55908 0.00001 0.00000 -0.00006 -0.00006 2.55902 R11 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R12 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R13 2.05050 -0.00002 0.00000 0.00001 0.00001 2.05051 R14 2.04581 -0.00002 0.00000 -0.00001 -0.00001 2.04581 R15 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R16 3.92285 -0.00013 0.00000 0.00375 0.00375 3.92660 R17 2.04839 -0.00001 0.00000 -0.00009 -0.00009 2.04830 R18 2.74782 0.00001 0.00000 -0.00028 -0.00028 2.74754 R19 2.69831 -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 2.11846 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 0.00022 0.00022 2.11023 A12 2.10302 0.00016 0.00000 -0.00001 -0.00001 2.10301 A13 2.12380 -0.00003 0.00000 0.00006 0.00006 2.12386 A14 2.04208 0.00001 0.00000 -0.00004 -0.00004 2.04203 A15 2.11726 0.00001 0.00000 -0.00002 -0.00002 2.11724 A16 2.09757 0.00000 0.00000 0.00003 0.00003 2.09760 A17 2.05845 0.00000 0.00000 -0.00003 -0.00003 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12716 A19 2.14654 0.00002 0.00000 0.00011 0.00011 2.14665 A20 2.12626 0.00001 0.00000 0.00014 0.00014 2.12640 A21 1.94794 -0.00001 0.00000 -0.00003 -0.00003 1.94791 A22 2.13146 0.00003 0.00000 -0.00040 -0.00040 2.13106 A23 1.67321 -0.00031 0.00000 -0.00020 -0.00020 1.67301 A24 2.16420 -0.00003 0.00000 0.00041 0.00041 2.16462 A25 1.72796 0.00025 0.00000 0.00244 0.00244 1.73040 A26 1.97806 0.00001 0.00000 0.00004 0.00004 1.97811 A27 1.43439 0.00001 0.00000 -0.00253 -0.00253 1.43186 A28 2.24667 0.00001 0.00000 0.00041 0.00041 2.24708 A29 2.12796 -0.00033 0.00000 0.00034 0.00034 2.12830 D1 -0.02013 -0.00002 0.00000 -0.00018 -0.00018 -0.02031 D2 -3.14135 -0.00003 0.00000 -0.00028 -0.00028 3.14156 D3 3.12233 0.00000 0.00000 -0.00006 -0.00006 3.12228 D4 0.00112 -0.00001 0.00000 -0.00016 -0.00016 0.00096 D5 0.00489 0.00001 0.00000 0.00001 0.00001 0.00490 D6 -3.13475 0.00002 0.00000 0.00008 0.00008 -3.13466 D7 -3.13754 -0.00001 0.00000 -0.00011 -0.00011 -3.13765 D8 0.00601 0.00000 0.00000 -0.00003 -0.00003 0.00597 D9 0.00995 -0.00001 0.00000 0.00023 0.00023 0.01018 D10 3.02966 -0.00006 0.00000 0.00031 0.00031 3.02997 D11 3.13202 0.00001 0.00000 0.00033 0.00033 3.13235 D12 -0.13146 -0.00005 0.00000 0.00041 0.00041 -0.13105 D13 0.01422 0.00003 0.00000 -0.00013 -0.00013 0.01409 D14 3.02264 0.00000 0.00000 0.00047 0.00047 3.02311 D15 -3.00405 0.00008 0.00000 -0.00020 -0.00020 -3.00425 D16 0.00437 0.00005 0.00000 0.00040 0.00040 0.00477 D17 2.77167 0.00005 0.00000 0.00068 0.00068 2.77236 D18 0.03382 -0.00001 0.00000 0.00000 0.00000 0.03383 D19 -0.49688 0.00000 0.00000 0.00076 0.00076 -0.49611 D20 3.04845 -0.00006 0.00000 0.00009 0.00009 3.04854 D21 -0.02965 -0.00004 0.00000 -0.00003 -0.00003 -0.02968 D22 3.12309 -0.00003 0.00000 -0.00010 -0.00010 3.12299 D23 -3.03862 0.00002 0.00000 -0.00064 -0.00064 -3.03926 D24 0.11411 0.00003 0.00000 -0.00071 -0.00071 0.11340 D25 -2.90397 0.00012 0.00000 -0.00118 -0.00118 -2.90515 D26 -1.08017 0.00022 0.00000 0.00154 0.00154 -1.07863 D27 0.39491 0.00003 0.00000 -0.00162 -0.00162 0.39328 D28 0.10136 0.00007 0.00000 -0.00058 -0.00058 0.10078 D29 1.92516 0.00018 0.00000 0.00214 0.00214 1.92729 D30 -2.88295 -0.00001 0.00000 -0.00103 -0.00103 -2.88398 D31 0.02044 0.00002 0.00000 0.00009 0.00009 0.02054 D32 -3.12319 0.00001 0.00000 0.00002 0.00002 -3.12317 D33 -3.13277 0.00000 0.00000 0.00017 0.00017 -3.13260 D34 0.00678 0.00000 0.00000 0.00009 0.00009 0.00688 D35 0.99068 -0.00003 0.00000 -0.00439 -0.00439 0.98629 D36 -3.13033 -0.00002 0.00000 -0.00430 -0.00429 -3.13463 D37 -1.16644 -0.00003 0.00000 -0.00475 -0.00475 -1.17118 D38 1.81844 -0.00002 0.00000 0.00498 0.00498 1.82341 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.010675 0.001800 NO RMS Displacement 0.001866 0.001200 NO Predicted change in Energy=-3.679089D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.737975 -1.093095 -0.475977 2 6 0 1.592727 -1.541739 0.090719 3 6 0 0.595612 -0.622095 0.633689 4 6 0 0.871127 0.807470 0.532558 5 6 0 2.108724 1.225744 -0.116482 6 6 0 3.004758 0.325811 -0.586616 7 1 0 -1.237551 -0.541996 1.779863 8 1 0 3.489188 -1.780869 -0.864695 9 1 0 1.382812 -2.606959 0.178571 10 6 0 -0.612362 -1.091447 1.083694 11 6 0 -0.073168 1.733514 0.891788 12 1 0 2.287127 2.298624 -0.197706 13 1 0 3.936272 0.634133 -1.055922 14 1 0 0.018464 2.781067 0.629457 15 16 0 -1.980384 -0.202875 -0.605251 16 8 0 -1.481619 1.160434 -0.524328 17 8 0 -3.242259 -0.719485 -0.181480 18 1 0 -0.894072 1.530922 1.569979 19 1 0 -0.851797 -2.147227 1.080581 --------------------------------------------------------------------- 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 2.848581 2.496940 1.459381 0.000000 5 C 2.429446 2.822790 2.503353 1.458716 0.000000 6 C 1.448001 2.437284 2.862107 2.457016 1.354173 7 H 4.604057 3.444296 2.163474 2.797026 4.233036 8 H 1.090163 2.136952 3.458424 3.937773 3.391935 9 H 2.134639 1.089256 2.183232 3.470656 3.911984 10 C 3.695583 2.459915 1.371859 2.471917 3.770160 11 C 4.214620 3.760877 2.462270 1.370509 2.456642 12 H 3.432850 3.913280 3.476067 2.182173 1.090640 13 H 2.180727 3.397265 3.948786 3.456650 2.138337 14 H 4.860747 4.631975 3.451758 2.152095 2.710100 15 S 4.803344 3.878666 2.889026 3.232108 4.358974 16 O 4.783901 4.139037 2.972087 2.603268 3.614024 17 O 5.999126 4.911954 3.924696 4.445378 5.693959 18 H 4.925766 4.220619 2.780518 2.171533 3.457465 19 H 4.052225 2.705946 2.149589 3.463962 4.644844 6 7 8 9 10 6 C 0.000000 7 H 4.934623 0.000000 8 H 2.179472 5.556128 0.000000 9 H 3.437639 3.700610 2.491515 0.000000 10 C 4.228725 1.085085 4.592846 2.663972 0.000000 11 C 3.693363 2.705996 5.303442 4.633386 2.882353 12 H 2.135003 4.939966 4.304891 5.002411 4.641293 13 H 1.087672 6.016096 2.463471 4.306833 5.314664 14 H 4.052785 3.734135 5.923654 5.576341 3.949764 15 S 5.013132 2.521026 5.698560 4.207741 2.348100 16 O 4.563776 2.875262 5.785848 4.784588 2.900397 17 O 6.346810 2.810200 6.848774 5.008341 2.942002 18 H 4.615633 2.111640 6.009040 4.923645 2.681912 19 H 4.875293 1.792922 4.771003 2.453254 1.082595 11 12 13 14 15 11 C 0.000000 12 H 2.660326 0.000000 13 H 4.591058 2.495344 0.000000 14 H 1.083781 2.462475 4.774835 0.000000 15 S 3.102934 4.963390 5.992538 3.797868 0.000000 16 O 2.077869 3.950393 5.469290 2.491570 1.453934 17 O 4.148765 6.299473 7.357190 4.852195 1.427865 18 H 1.083915 3.719422 5.570620 1.811123 2.986260 19 H 3.962582 5.590389 5.935168 5.024834 2.810025 16 17 18 19 16 O 0.000000 17 O 2.598363 0.000000 18 H 2.206489 3.694039 0.000000 19 H 3.730017 3.057050 3.710806 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 2.718135 -1.140485 -0.450526 2 6 0 1.564827 -1.555386 0.125456 3 6 0 0.584283 -0.605786 0.646604 4 6 0 0.885537 0.815906 0.513077 5 6 0 2.130656 1.196908 -0.144470 6 6 0 3.010468 0.270493 -0.593323 7 1 0 -1.247471 -0.466557 1.789369 8 1 0 3.456948 -1.850365 -0.822925 9 1 0 1.335731 -2.614372 0.237442 10 6 0 -0.632080 -1.042921 1.106354 11 6 0 -0.042026 1.766758 0.850423 12 1 0 2.328381 2.264269 -0.250027 13 1 0 3.947521 0.551203 -1.068888 14 1 0 0.068538 2.806232 0.564324 15 16 0 -1.983383 -0.168644 -0.603381 16 8 0 -1.460163 1.186956 -0.553235 17 8 0 -3.254483 -0.652645 -0.168818 18 1 0 -0.866643 1.594511 1.532485 19 1 0 -0.890495 -2.094015 1.127163 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0109144 0.6910024 0.5919964 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 337.3186057044 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\yrt13\Desktop\Y3 TS\xylylene_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000741 -0.000013 0.000240 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372756537047E-02 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001220 0.000000186 -0.000004881 2 6 -0.000002588 0.000001144 0.000000876 3 6 0.000016067 0.000001824 -0.000011382 4 6 0.000016746 -0.000010909 0.000035517 5 6 -0.000000981 0.000001653 -0.000005627 6 6 -0.000000071 0.000000418 -0.000001179 7 1 0.000009688 -0.000000341 0.000023548 8 1 0.000000423 0.000000126 0.000000376 9 1 0.000002752 -0.000000275 0.000005674 10 6 -0.000001871 -0.000013057 0.000006118 11 6 0.000009437 0.000015281 0.000029213 12 1 0.000001559 0.000000134 0.000004310 13 1 0.000000542 -0.000000315 0.000000587 14 1 -0.000031045 -0.000003777 -0.000033718 15 16 -0.000053464 0.000022697 -0.000054873 16 8 0.000022813 0.000008764 -0.000024238 17 8 -0.000005098 -0.000003409 0.000014288 18 1 0.000010670 -0.000008039 0.000011900 19 1 0.000005641 -0.000012106 0.000003492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054873 RMS 0.000016036 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 0.000176370 RMS 0.000036705 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 --- -0.08917 0.00607 0.00753 0.00896 0.01117 Eigenvalues --- 0.01639 0.01935 0.02252 0.02277 0.02423 Eigenvalues --- 0.02559 0.02780 0.03044 0.03264 0.04340 Eigenvalues --- 0.04961 0.06458 0.07054 0.07897 0.08477 Eigenvalues --- 0.10281 0.10723 0.10946 0.11128 0.11212 Eigenvalues --- 0.11353 0.14196 0.14848 0.15034 0.16484 Eigenvalues --- 0.20059 0.23860 0.25836 0.26253 0.26374 Eigenvalues --- 0.26663 0.27398 0.27500 0.27970 0.28061 Eigenvalues --- 0.29309 0.40561 0.41604 0.42509 0.45500 Eigenvalues --- 0.49686 0.62022 0.63734 0.66927 0.70773 Eigenvalues --- 0.87040 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 D27 1 -0.73710 -0.28078 -0.23734 0.21460 0.17187 A28 R7 R9 D30 R6 1 -0.15923 0.15479 0.13888 0.13865 -0.13584 RFO step: Lambda0=1.262898193D-07 Lambda=-5.73144309D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00094254 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000123 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 2.76109 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75783 0.00003 0.00000 0.00000 0.00000 2.75783 R7 2.59244 0.00001 0.00000 0.00000 0.00000 2.59243 R8 2.75657 0.00001 0.00000 -0.00001 -0.00001 2.75656 R9 2.58989 0.00004 0.00000 0.00006 0.00006 2.58995 R10 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05051 0.00001 0.00000 -0.00002 -0.00002 2.05050 R14 2.04581 0.00001 0.00000 0.00000 0.00000 2.04581 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92660 0.00006 0.00000 -0.00087 -0.00087 3.92573 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 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 2.11023 0.00008 0.00000 -0.00007 -0.00007 2.11015 A12 2.10301 -0.00007 0.00000 -0.00002 -0.00002 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 2.14665 -0.00001 0.00000 -0.00003 -0.00003 2.14662 A20 2.12640 -0.00001 0.00000 -0.00004 -0.00004 2.12636 A21 1.94791 0.00001 0.00000 0.00005 0.00005 1.94796 A22 2.13106 -0.00001 0.00000 0.00015 0.00015 2.13121 A23 1.67301 0.00015 0.00000 0.00001 0.00001 1.67302 A24 2.16462 0.00000 0.00000 -0.00024 -0.00024 2.16438 A25 1.73040 -0.00014 0.00000 -0.00149 -0.00149 1.72891 A26 1.97811 0.00000 0.00000 0.00013 0.00013 1.97823 A27 1.43186 0.00000 0.00000 0.00115 0.00115 1.43301 A28 2.24708 -0.00001 0.00000 -0.00016 -0.00016 2.24692 A29 2.12830 0.00018 0.00000 -0.00004 -0.00004 2.12826 D1 -0.02031 0.00001 0.00000 0.00017 0.00017 -0.02013 D2 3.14156 0.00001 0.00000 0.00029 0.00029 -3.14134 D3 3.12228 0.00000 0.00000 0.00006 0.00006 3.12233 D4 0.00096 0.00001 0.00000 0.00017 0.00017 0.00113 D5 0.00490 -0.00001 0.00000 -0.00004 -0.00004 0.00486 D6 -3.13466 -0.00001 0.00000 -0.00013 -0.00013 -3.13479 D7 -3.13765 0.00000 0.00000 0.00007 0.00007 -3.13758 D8 0.00597 0.00000 0.00000 -0.00001 -0.00001 0.00596 D9 0.01018 0.00000 0.00000 -0.00016 -0.00016 0.01002 D10 3.02997 0.00002 0.00000 -0.00020 -0.00020 3.02976 D11 3.13235 -0.00001 0.00000 -0.00027 -0.00027 3.13208 D12 -0.13105 0.00002 0.00000 -0.00031 -0.00031 -0.13136 D13 0.01409 -0.00001 0.00000 0.00003 0.00003 0.01412 D14 3.02311 -0.00001 0.00000 -0.00059 -0.00059 3.02251 D15 -3.00425 -0.00003 0.00000 0.00007 0.00007 -3.00418 D16 0.00477 -0.00003 0.00000 -0.00055 -0.00055 0.00422 D17 2.77236 -0.00003 0.00000 -0.00026 -0.00026 2.77209 D18 0.03383 0.00000 0.00000 -0.00021 -0.00021 0.03361 D19 -0.49611 -0.00001 0.00000 -0.00031 -0.00031 -0.49643 D20 3.04854 0.00002 0.00000 -0.00026 -0.00026 3.04828 D21 -0.02968 0.00001 0.00000 0.00010 0.00010 -0.02958 D22 3.12299 0.00001 0.00000 0.00019 0.00019 3.12318 D23 -3.03926 0.00000 0.00000 0.00072 0.00072 -3.03854 D24 0.11340 0.00000 0.00000 0.00082 0.00082 0.11422 D25 -2.90515 -0.00002 0.00000 0.00146 0.00146 -2.90369 D26 -1.07863 -0.00009 0.00000 -0.00029 -0.00029 -1.07892 D27 0.39328 0.00001 0.00000 0.00109 0.00109 0.39438 D28 0.10078 -0.00001 0.00000 0.00083 0.00083 0.10161 D29 1.92729 -0.00009 0.00000 -0.00093 -0.00093 1.92637 D30 -2.88398 0.00001 0.00000 0.00046 0.00046 -2.88352 D31 0.02054 -0.00001 0.00000 -0.00010 -0.00010 0.02044 D32 -3.12317 0.00000 0.00000 -0.00001 -0.00001 -3.12318 D33 -3.13260 0.00000 0.00000 -0.00019 -0.00019 -3.13280 D34 0.00688 0.00000 0.00000 -0.00011 -0.00011 0.00677 D35 0.98629 0.00001 0.00000 0.00233 0.00233 0.98862 D36 -3.13463 0.00001 0.00000 0.00215 0.00215 -3.13248 D37 -1.17118 0.00002 0.00000 0.00254 0.00254 -1.16865 D38 1.82341 -0.00002 0.00000 -0.00314 -0.00314 1.82027 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.004685 0.001800 NO RMS Displacement 0.000943 0.001200 YES Predicted change in Energy=-2.234277D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.738155 -1.093010 -0.475995 2 6 0 1.593005 -1.541810 0.090774 3 6 0 0.595758 -0.622323 0.633787 4 6 0 0.871170 0.807269 0.532786 5 6 0 2.108735 1.225724 -0.116182 6 6 0 3.004818 0.325927 -0.586489 7 1 0 -1.237364 -0.542681 1.780009 8 1 0 3.489426 -1.780678 -0.864784 9 1 0 1.383306 -2.607062 0.178752 10 6 0 -0.612194 -1.091877 1.083634 11 6 0 -0.073547 1.733161 0.891424 12 1 0 2.287112 2.298629 -0.197124 13 1 0 3.936310 0.634380 -1.055750 14 1 0 0.017250 2.780530 0.628077 15 16 0 -1.981093 -0.202361 -0.605381 16 8 0 -1.480459 1.160341 -0.525653 17 8 0 -3.243069 -0.717006 -0.179488 18 1 0 -0.894202 1.530453 1.569884 19 1 0 -0.851539 -2.147676 1.080165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458257 1.461103 0.000000 4 C 2.848567 2.496917 1.459378 0.000000 5 C 2.429437 2.822775 2.503364 1.458709 0.000000 6 C 1.447999 2.437282 2.862136 2.457015 1.354175 7 H 4.604038 3.444236 2.163447 2.797113 4.233104 8 H 1.090162 2.136951 3.458441 3.937758 3.391927 9 H 2.134634 1.089255 2.183227 3.470632 3.911967 10 C 3.695576 2.459902 1.371857 2.471954 3.770184 11 C 4.214587 3.760834 2.462244 1.370542 2.456647 12 H 3.432844 3.913265 3.476068 2.182158 1.090639 13 H 2.180726 3.397263 3.948812 3.456649 2.138342 14 H 4.860722 4.631882 3.451683 2.152213 2.710286 15 S 4.804300 3.879811 2.889994 3.232674 4.359523 16 O 4.782965 4.138573 2.972014 2.602904 3.613067 17 O 6.000361 4.913345 3.925172 4.444964 5.693858 18 H 4.925667 4.220517 2.780414 2.171429 3.457355 19 H 4.052142 2.705876 2.149564 3.463965 4.644814 6 7 8 9 10 6 C 0.000000 7 H 4.934663 0.000000 8 H 2.179467 5.556088 0.000000 9 H 3.437633 3.700487 2.491510 0.000000 10 C 4.228742 1.085077 4.592828 2.663948 0.000000 11 C 3.693354 2.706198 5.303405 4.633342 2.882346 12 H 2.135008 4.940043 4.304889 5.002395 4.641319 13 H 1.087670 6.016136 2.463469 4.306828 5.314679 14 H 4.052877 3.734265 5.923619 5.576214 3.949591 15 S 5.013857 2.521714 5.699557 4.209113 2.349020 16 O 4.562637 2.876710 5.784838 4.784419 2.901064 17 O 6.347398 2.809426 6.850366 5.010389 2.942365 18 H 4.615537 2.111823 6.008942 4.923548 2.681899 19 H 4.875238 1.792945 4.770901 2.453184 1.082595 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591052 2.495359 0.000000 14 H 1.083780 2.462815 4.774962 0.000000 15 S 3.102483 4.963789 5.993215 3.796372 0.000000 16 O 2.077409 3.949458 5.467999 2.489826 1.453943 17 O 4.146811 6.298989 7.357823 4.849186 1.427875 18 H 1.083915 3.719297 5.570524 1.811198 2.985927 19 H 3.962548 5.590369 5.935104 5.024580 2.810909 16 17 18 19 16 O 0.000000 17 O 2.598280 0.000000 18 H 2.207251 3.691687 0.000000 19 H 3.730573 3.058261 3.710833 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 2.718747 -1.139530 -0.451115 2 6 0 1.565626 -1.555281 0.124626 3 6 0 0.584630 -0.606442 0.646332 4 6 0 0.885360 0.815452 0.513803 5 6 0 2.130374 1.197407 -0.143373 6 6 0 3.010544 0.271658 -0.592904 7 1 0 -1.247200 -0.468908 1.789129 8 1 0 3.457856 -1.848861 -0.823969 9 1 0 1.337057 -2.614436 0.236090 10 6 0 -0.631610 -1.044426 1.105595 11 6 0 -0.042935 1.765664 0.851077 12 1 0 2.327758 2.264921 -0.247997 13 1 0 3.947520 0.553067 -1.068204 14 1 0 0.066496 2.805151 0.564595 15 16 0 -1.983937 -0.168575 -0.603789 16 8 0 -1.459269 1.186487 -0.553978 17 8 0 -3.254982 -0.651206 -0.167513 18 1 0 -0.867292 1.592644 1.533258 19 1 0 -0.889619 -2.095639 1.125402 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113738 0.6908586 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 337.3165781204 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\yrt13\Desktop\Y3 TS\xylylene_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000275 0.000002 -0.000067 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778317865E-02 A.U. after 13 cycles NFock= 12 Conv=0.38D-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 0.000001346 0.000001955 -0.000000579 2 6 -0.000001772 0.000000294 0.000001112 3 6 0.000003605 0.000002901 -0.000003113 4 6 0.000009370 -0.000009234 -0.000000194 5 6 -0.000002992 0.000000865 0.000002785 6 6 0.000000723 -0.000002835 -0.000000658 7 1 0.000000436 -0.000000800 -0.000001101 8 1 -0.000000049 0.000000005 -0.000000011 9 1 -0.000000011 0.000000045 -0.000000120 10 6 -0.000006553 0.000003431 -0.000001113 11 6 -0.000018124 0.000000767 -0.000014291 12 1 0.000000089 -0.000000066 0.000000034 13 1 -0.000000079 0.000000006 0.000000003 14 1 0.000002571 0.000001694 0.000002860 15 16 0.000001964 -0.000012137 0.000004180 16 8 0.000007776 0.000012381 0.000007133 17 8 0.000000639 -0.000000134 0.000000590 18 1 0.000001385 -0.000000234 0.000003351 19 1 -0.000000324 0.000001098 -0.000000868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018124 RMS 0.000004775 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 0.000024395 RMS 0.000005064 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 --- -0.08584 0.00546 0.00735 0.00884 0.01114 Eigenvalues --- 0.01656 0.01881 0.02241 0.02280 0.02430 Eigenvalues --- 0.02587 0.02776 0.03045 0.03252 0.04320 Eigenvalues --- 0.04962 0.06452 0.07044 0.07894 0.08479 Eigenvalues --- 0.10283 0.10724 0.10946 0.11135 0.11212 Eigenvalues --- 0.11418 0.14196 0.14848 0.15033 0.16484 Eigenvalues --- 0.20068 0.23874 0.25838 0.26253 0.26374 Eigenvalues --- 0.26663 0.27398 0.27500 0.27973 0.28062 Eigenvalues --- 0.29294 0.40562 0.41607 0.42514 0.45499 Eigenvalues --- 0.49700 0.62057 0.63734 0.66931 0.70777 Eigenvalues --- 0.87252 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 A28 1 -0.72565 -0.28793 -0.24500 0.21504 -0.16529 D27 R7 R9 R6 D30 1 0.16448 0.15478 0.13795 -0.13502 0.13089 RFO step: Lambda0=8.429144667D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008262 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 2.76109 0.00000 0.00000 0.00001 0.00001 2.76109 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75783 -0.00001 0.00000 0.00002 0.00002 2.75784 R7 2.59243 0.00000 0.00000 -0.00002 -0.00002 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 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R14 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92573 -0.00002 0.00000 0.00020 0.00020 3.92593 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 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 2.14662 0.00000 0.00000 0.00002 0.00002 2.14664 A20 2.12636 0.00000 0.00000 0.00002 0.00002 2.12638 A21 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.13121 0.00000 0.00000 0.00000 0.00000 2.13121 A23 1.67302 -0.00001 0.00000 0.00005 0.00005 1.67307 A24 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A25 1.72891 0.00001 0.00000 0.00007 0.00007 1.72899 A26 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A27 1.43301 0.00000 0.00000 -0.00010 -0.00010 1.43291 A28 2.24692 0.00000 0.00000 0.00004 0.00004 2.24696 A29 2.12826 -0.00002 0.00000 0.00000 0.00000 2.12826 D1 -0.02013 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 -3.13759 D8 0.00596 0.00000 0.00000 -0.00001 -0.00001 0.00595 D9 0.01002 0.00000 0.00000 0.00002 0.00002 0.01004 D10 3.02976 0.00000 0.00000 0.00005 0.00005 3.02981 D11 3.13208 0.00000 0.00000 0.00002 0.00002 3.13210 D12 -0.13136 0.00000 0.00000 0.00005 0.00005 -0.13131 D13 0.01412 0.00000 0.00000 -0.00003 -0.00003 0.01409 D14 3.02251 0.00000 0.00000 -0.00001 -0.00001 3.02250 D15 -3.00418 0.00000 0.00000 -0.00006 -0.00006 -3.00424 D16 0.00422 0.00000 0.00000 -0.00005 -0.00005 0.00417 D17 2.77209 0.00000 0.00000 0.00013 0.00013 2.77222 D18 0.03361 0.00000 0.00000 -0.00003 -0.00003 0.03359 D19 -0.49643 0.00000 0.00000 0.00016 0.00016 -0.49627 D20 3.04828 0.00000 0.00000 0.00001 0.00001 3.04829 D21 -0.02958 0.00000 0.00000 0.00002 0.00002 -0.02955 D22 3.12318 0.00000 0.00000 0.00002 0.00002 3.12320 D23 -3.03854 0.00000 0.00000 0.00001 0.00001 -3.03853 D24 0.11422 0.00000 0.00000 0.00001 0.00001 0.11422 D25 -2.90369 0.00000 0.00000 -0.00007 -0.00007 -2.90376 D26 -1.07892 0.00001 0.00000 0.00005 0.00005 -1.07888 D27 0.39438 0.00000 0.00000 -0.00004 -0.00004 0.39433 D28 0.10161 0.00000 0.00000 -0.00006 -0.00006 0.10155 D29 1.92637 0.00001 0.00000 0.00006 0.00006 1.92643 D30 -2.88352 0.00000 0.00000 -0.00003 -0.00003 -2.88354 D31 0.02044 0.00000 0.00000 -0.00001 -0.00001 0.02044 D32 -3.12318 0.00000 0.00000 0.00000 0.00000 -3.12318 D33 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D34 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D35 0.98862 0.00000 0.00000 -0.00022 -0.00022 0.98840 D36 -3.13248 0.00000 0.00000 -0.00020 -0.00020 -3.13267 D37 -1.16865 0.00000 0.00000 -0.00022 -0.00022 -1.16886 D38 1.82027 0.00000 0.00000 0.00020 0.00020 1.82047 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000429 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy= 1.307411D-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) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,16) 2.0774 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0839 -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) 120.4923 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9992 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1829 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9394 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9921 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.8316 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.61 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1093 -DE/DX = 0.0 ! ! A23 A(4,11,16) 95.8571 -DE/DX = 0.0 ! ! A24 A(4,11,18) 124.0099 -DE/DX = 0.0 ! ! A25 A(14,11,16) 99.0595 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3444 -DE/DX = 0.0 ! ! A27 A(16,11,18) 82.1056 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7392 -DE/DX = 0.0 ! ! A29 A(11,16,15) 121.9402 -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) -179.77 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3415 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5741 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5927 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.455 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5264 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.809 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1773 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1267 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2416 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8291 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 1.9259 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.4431 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 174.6537 -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) 6.5442 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3689 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -61.8177 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 22.5961 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.8216 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 110.3728 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.2134 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1712 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9448 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.496 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.388 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) 56.6438 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) -179.4778 -DE/DX = 0.0 ! ! D37 D(18,11,16,15) -66.9586 -DE/DX = 0.0 ! ! D38 D(17,15,16,11) 104.2938 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.738155 -1.093010 -0.475995 2 6 0 1.593005 -1.541810 0.090774 3 6 0 0.595758 -0.622323 0.633787 4 6 0 0.871170 0.807269 0.532786 5 6 0 2.108735 1.225724 -0.116182 6 6 0 3.004818 0.325927 -0.586489 7 1 0 -1.237364 -0.542681 1.780009 8 1 0 3.489426 -1.780678 -0.864784 9 1 0 1.383306 -2.607062 0.178752 10 6 0 -0.612194 -1.091877 1.083634 11 6 0 -0.073547 1.733161 0.891424 12 1 0 2.287112 2.298629 -0.197124 13 1 0 3.936310 0.634380 -1.055750 14 1 0 0.017250 2.780530 0.628077 15 16 0 -1.981093 -0.202361 -0.605381 16 8 0 -1.480459 1.160341 -0.525653 17 8 0 -3.243069 -0.717006 -0.179488 18 1 0 -0.894202 1.530453 1.569884 19 1 0 -0.851539 -2.147676 1.080165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458257 1.461103 0.000000 4 C 2.848567 2.496917 1.459378 0.000000 5 C 2.429437 2.822775 2.503364 1.458709 0.000000 6 C 1.447999 2.437282 2.862136 2.457015 1.354175 7 H 4.604038 3.444236 2.163447 2.797113 4.233104 8 H 1.090162 2.136951 3.458441 3.937758 3.391927 9 H 2.134634 1.089255 2.183227 3.470632 3.911967 10 C 3.695576 2.459902 1.371857 2.471954 3.770184 11 C 4.214587 3.760834 2.462244 1.370542 2.456647 12 H 3.432844 3.913265 3.476068 2.182158 1.090639 13 H 2.180726 3.397263 3.948812 3.456649 2.138342 14 H 4.860722 4.631882 3.451683 2.152213 2.710286 15 S 4.804300 3.879811 2.889994 3.232674 4.359523 16 O 4.782965 4.138573 2.972014 2.602904 3.613067 17 O 6.000361 4.913345 3.925172 4.444964 5.693858 18 H 4.925667 4.220517 2.780414 2.171429 3.457355 19 H 4.052142 2.705876 2.149564 3.463965 4.644814 6 7 8 9 10 6 C 0.000000 7 H 4.934663 0.000000 8 H 2.179467 5.556088 0.000000 9 H 3.437633 3.700487 2.491510 0.000000 10 C 4.228742 1.085077 4.592828 2.663948 0.000000 11 C 3.693354 2.706198 5.303405 4.633342 2.882346 12 H 2.135008 4.940043 4.304889 5.002395 4.641319 13 H 1.087670 6.016136 2.463469 4.306828 5.314679 14 H 4.052877 3.734265 5.923619 5.576214 3.949591 15 S 5.013857 2.521714 5.699557 4.209113 2.349020 16 O 4.562637 2.876710 5.784838 4.784419 2.901064 17 O 6.347398 2.809426 6.850366 5.010389 2.942365 18 H 4.615537 2.111823 6.008942 4.923548 2.681899 19 H 4.875238 1.792945 4.770901 2.453184 1.082595 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591052 2.495359 0.000000 14 H 1.083780 2.462815 4.774962 0.000000 15 S 3.102483 4.963789 5.993215 3.796372 0.000000 16 O 2.077409 3.949458 5.467999 2.489826 1.453943 17 O 4.146811 6.298989 7.357823 4.849186 1.427875 18 H 1.083915 3.719297 5.570524 1.811198 2.985927 19 H 3.962548 5.590369 5.935104 5.024580 2.810909 16 17 18 19 16 O 0.000000 17 O 2.598280 0.000000 18 H 2.207251 3.691687 0.000000 19 H 3.730573 3.058261 3.710833 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 2.718747 -1.139530 -0.451115 2 6 0 1.565626 -1.555281 0.124626 3 6 0 0.584630 -0.606442 0.646332 4 6 0 0.885360 0.815452 0.513803 5 6 0 2.130374 1.197407 -0.143373 6 6 0 3.010544 0.271658 -0.592904 7 1 0 -1.247200 -0.468908 1.789129 8 1 0 3.457856 -1.848861 -0.823969 9 1 0 1.337057 -2.614436 0.236090 10 6 0 -0.631610 -1.044426 1.105595 11 6 0 -0.042935 1.765664 0.851077 12 1 0 2.327758 2.264921 -0.247997 13 1 0 3.947520 0.553067 -1.068204 14 1 0 0.066496 2.805151 0.564595 15 16 0 -1.983937 -0.168575 -0.603789 16 8 0 -1.459269 1.186487 -0.553978 17 8 0 -3.254982 -0.651206 -0.167513 18 1 0 -0.867292 1.592644 1.533258 19 1 0 -0.889619 -2.095639 1.125402 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113738 0.6908586 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 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055096 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259802 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795477 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142571 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069768 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221148 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821415 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 4.543475 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089122 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 0.852235 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801845 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638809 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633190 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852408 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 0.823307 Mulliken charges: 1 1 C -0.055096 2 C -0.259802 3 C 0.204523 4 C -0.142571 5 C -0.069768 6 C -0.221148 7 H 0.178585 8 H 0.141272 9 H 0.160587 10 C -0.543475 11 C -0.089122 12 H 0.143321 13 H 0.154487 14 H 0.147765 15 S 1.198155 16 O -0.638809 17 O -0.633190 18 H 0.147592 19 H 0.176693 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086177 2 C -0.099215 3 C 0.204523 4 C -0.142571 5 C 0.073553 6 C -0.066661 10 C -0.188198 11 C 0.206235 15 S 1.198155 16 O -0.638809 17 O -0.633190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373165781204D+02 E-N=-6.031499504991D+02 KE=-3.430472184150D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FTS|RPM6|ZDO|C8H8O2S1|YRT13|16-Oct-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,2.738154916,-1.0930099626,-0.47 59947567|C,1.5930050853,-1.5418102887,0.0907737021|C,0.5957579186,-0.6 223225189,0.6337867219|C,0.8711695217,0.8072691106,0.5327855289|C,2.10 87348597,1.2257244355,-0.1161816327|C,3.0048182631,0.3259270267,-0.586 4888109|H,-1.237363606,-0.5426807975,1.7800093117|H,3.4894256716,-1.78 0678158,-0.8647844635|H,1.3833057363,-2.6070624652,0.178751613|C,-0.61 2194133,-1.0918766531,1.08363429|C,-0.0735473965,1.7331606781,0.891423 6127|H,2.2871118142,2.2986286684,-0.1971243698|H,3.9363095919,0.634379 7942,-1.0557498454|H,0.0172497544,2.7805304309,0.6280766104|S,-1.98109 33858,-0.2023613255,-0.6053814053|O,-1.4804585097,1.160341312,-0.52565 31938|O,-3.2430691378,-0.7170060224,-0.1794884829|H,-0.8942016911,1.53 04530737,1.5698837392|H,-0.8515392731,-2.147676338,1.080164831||Versio n=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=3.804e-009|RMSF=4.775e -006|Dipole=1.1055293,0.2425953,-0.1450674|PG=C01 [X(C8H8O2S1)]||@ THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 16 14:48:24 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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\yrt13\Desktop\Y3 TS\xylylene_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.738154916,-1.0930099626,-0.4759947567 C,0,1.5930050853,-1.5418102887,0.0907737021 C,0,0.5957579186,-0.6223225189,0.6337867219 C,0,0.8711695217,0.8072691106,0.5327855289 C,0,2.1087348597,1.2257244355,-0.1161816327 C,0,3.0048182631,0.3259270267,-0.5864888109 H,0,-1.237363606,-0.5426807975,1.7800093117 H,0,3.4894256716,-1.780678158,-0.8647844635 H,0,1.3833057363,-2.6070624652,0.178751613 C,0,-0.612194133,-1.0918766531,1.08363429 C,0,-0.0735473965,1.7331606781,0.8914236127 H,0,2.2871118142,2.2986286684,-0.1971243698 H,0,3.9363095919,0.6343797942,-1.0557498454 H,0,0.0172497544,2.7805304309,0.6280766104 S,0,-1.9810933858,-0.2023613255,-0.6053814053 O,0,-1.4804585097,1.160341312,-0.5256531938 O,0,-3.2430691378,-0.7170060224,-0.1794884829 H,0,-0.8942016911,1.5304530737,1.5698837392 H,0,-0.8515392731,-2.147676338,1.080164831 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) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.0774 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0839 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) 120.4923 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6885 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9992 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3092 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1829 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9394 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8776 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.9921 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.8316 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.61 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.1093 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 95.8571 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 124.0099 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 99.0595 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3444 calculate D2E/DX2 analytically ! ! A27 A(16,11,18) 82.1056 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.7392 calculate D2E/DX2 analytically ! ! A29 A(11,16,15) 121.9402 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) -179.77 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3415 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5741 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.5927 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.455 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.5264 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.809 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.1773 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1267 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2416 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 158.8291 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 1.9259 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -28.4431 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 174.6537 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) 6.5442 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.3689 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -61.8177 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 22.5961 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.8216 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 110.3728 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -165.2134 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1712 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9448 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.496 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.388 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) 56.6438 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) -179.4778 calculate D2E/DX2 analytically ! ! D37 D(18,11,16,15) -66.9586 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,11) 104.2938 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.738155 -1.093010 -0.475995 2 6 0 1.593005 -1.541810 0.090774 3 6 0 0.595758 -0.622323 0.633787 4 6 0 0.871170 0.807269 0.532786 5 6 0 2.108735 1.225724 -0.116182 6 6 0 3.004818 0.325927 -0.586489 7 1 0 -1.237364 -0.542681 1.780009 8 1 0 3.489426 -1.780678 -0.864784 9 1 0 1.383306 -2.607062 0.178752 10 6 0 -0.612194 -1.091877 1.083634 11 6 0 -0.073547 1.733161 0.891424 12 1 0 2.287112 2.298629 -0.197124 13 1 0 3.936310 0.634380 -1.055750 14 1 0 0.017250 2.780530 0.628077 15 16 0 -1.981093 -0.202361 -0.605381 16 8 0 -1.480459 1.160341 -0.525653 17 8 0 -3.243069 -0.717006 -0.179488 18 1 0 -0.894202 1.530453 1.569884 19 1 0 -0.851539 -2.147676 1.080165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458257 1.461103 0.000000 4 C 2.848567 2.496917 1.459378 0.000000 5 C 2.429437 2.822775 2.503364 1.458709 0.000000 6 C 1.447999 2.437282 2.862136 2.457015 1.354175 7 H 4.604038 3.444236 2.163447 2.797113 4.233104 8 H 1.090162 2.136951 3.458441 3.937758 3.391927 9 H 2.134634 1.089255 2.183227 3.470632 3.911967 10 C 3.695576 2.459902 1.371857 2.471954 3.770184 11 C 4.214587 3.760834 2.462244 1.370542 2.456647 12 H 3.432844 3.913265 3.476068 2.182158 1.090639 13 H 2.180726 3.397263 3.948812 3.456649 2.138342 14 H 4.860722 4.631882 3.451683 2.152213 2.710286 15 S 4.804300 3.879811 2.889994 3.232674 4.359523 16 O 4.782965 4.138573 2.972014 2.602904 3.613067 17 O 6.000361 4.913345 3.925172 4.444964 5.693858 18 H 4.925667 4.220517 2.780414 2.171429 3.457355 19 H 4.052142 2.705876 2.149564 3.463965 4.644814 6 7 8 9 10 6 C 0.000000 7 H 4.934663 0.000000 8 H 2.179467 5.556088 0.000000 9 H 3.437633 3.700487 2.491510 0.000000 10 C 4.228742 1.085077 4.592828 2.663948 0.000000 11 C 3.693354 2.706198 5.303405 4.633342 2.882346 12 H 2.135008 4.940043 4.304889 5.002395 4.641319 13 H 1.087670 6.016136 2.463469 4.306828 5.314679 14 H 4.052877 3.734265 5.923619 5.576214 3.949591 15 S 5.013857 2.521714 5.699557 4.209113 2.349020 16 O 4.562637 2.876710 5.784838 4.784419 2.901064 17 O 6.347398 2.809426 6.850366 5.010389 2.942365 18 H 4.615537 2.111823 6.008942 4.923548 2.681899 19 H 4.875238 1.792945 4.770901 2.453184 1.082595 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591052 2.495359 0.000000 14 H 1.083780 2.462815 4.774962 0.000000 15 S 3.102483 4.963789 5.993215 3.796372 0.000000 16 O 2.077409 3.949458 5.467999 2.489826 1.453943 17 O 4.146811 6.298989 7.357823 4.849186 1.427875 18 H 1.083915 3.719297 5.570524 1.811198 2.985927 19 H 3.962548 5.590369 5.935104 5.024580 2.810909 16 17 18 19 16 O 0.000000 17 O 2.598280 0.000000 18 H 2.207251 3.691687 0.000000 19 H 3.730573 3.058261 3.710833 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 2.718747 -1.139530 -0.451115 2 6 0 1.565626 -1.555281 0.124626 3 6 0 0.584630 -0.606442 0.646332 4 6 0 0.885360 0.815452 0.513803 5 6 0 2.130374 1.197407 -0.143373 6 6 0 3.010544 0.271658 -0.592904 7 1 0 -1.247200 -0.468908 1.789129 8 1 0 3.457856 -1.848861 -0.823969 9 1 0 1.337057 -2.614436 0.236090 10 6 0 -0.631610 -1.044426 1.105595 11 6 0 -0.042935 1.765664 0.851077 12 1 0 2.327758 2.264921 -0.247997 13 1 0 3.947520 0.553067 -1.068204 14 1 0 0.066496 2.805151 0.564595 15 16 0 -1.983937 -0.168575 -0.603789 16 8 0 -1.459269 1.186487 -0.553978 17 8 0 -3.254982 -0.651206 -0.167513 18 1 0 -0.867292 1.592644 1.533258 19 1 0 -0.889619 -2.095639 1.125402 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113738 0.6908586 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 337.3165781204 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\yrt13\Desktop\Y3 TS\xylylene_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778318160E-02 A.U. after 2 cycles NFock= 1 Conv=0.35D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055096 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259802 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795477 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142571 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069768 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221148 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821415 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 4.543475 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089122 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 0.852235 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801845 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638809 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633190 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852408 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 0.823307 Mulliken charges: 1 1 C -0.055096 2 C -0.259802 3 C 0.204523 4 C -0.142571 5 C -0.069768 6 C -0.221148 7 H 0.178585 8 H 0.141272 9 H 0.160587 10 C -0.543475 11 C -0.089122 12 H 0.143321 13 H 0.154487 14 H 0.147765 15 S 1.198155 16 O -0.638809 17 O -0.633190 18 H 0.147592 19 H 0.176693 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086177 2 C -0.099215 3 C 0.204523 4 C -0.142571 5 C 0.073553 6 C -0.066661 10 C -0.188198 11 C 0.206235 15 S 1.198155 16 O -0.638809 17 O -0.633190 APT charges: 1 1 C 0.118611 2 C -0.407817 3 C 0.488961 4 C -0.430177 5 C 0.039200 6 C -0.439011 7 H 0.186822 8 H 0.172897 9 H 0.183926 10 C -0.885608 11 C 0.039428 12 H 0.161255 13 H 0.201006 14 H 0.185734 15 S 1.399859 16 O -0.536315 17 O -0.835923 18 H 0.129416 19 H 0.227718 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291508 2 C -0.223891 3 C 0.488961 4 C -0.430177 5 C 0.200455 6 C -0.238005 10 C -0.471068 11 C 0.354578 15 S 1.399859 16 O -0.536315 17 O -0.835923 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373165781204D+02 E-N=-6.031499504989D+02 KE=-3.430472184112D+01 Exact polarizability: 159.977 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 --- -351.7765 -1.4212 -0.4267 -0.1218 0.3617 0.5432 Low frequencies --- 1.3289 66.1132 96.0153 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2712350 37.4149171 41.2726918 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 -- -351.7765 66.1132 96.0153 Red. masses -- 7.2555 7.5121 5.8483 Frc consts -- 0.5290 0.0193 0.0318 IR Inten -- 33.3690 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 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 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 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 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 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 19 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 4 5 6 A A A Frequencies -- 107.7858 158.3598 218.3079 Red. masses -- 4.9990 13.1319 5.5491 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9393 6.9541 38.8474 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 -0.06 -0.17 -0.05 0.17 0.08 0.15 -0.15 0.08 -0.22 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 -0.11 -0.09 0.17 0.04 0.01 -0.13 0.22 0.13 0.33 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 -0.16 0.12 0.11 0.06 0.00 0.12 0.06 0.13 19 1 0.07 -0.15 -0.02 0.16 0.04 0.20 -0.17 0.13 -0.37 7 8 9 A A A Frequencies -- 239.2875 291.8212 304.0108 Red. masses -- 3.7029 10.5490 10.8846 Frc consts -- 0.1249 0.5293 0.5927 IR Inten -- 8.2959 42.1473 109.5387 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 -0.06 -0.04 -0.11 -0.02 -0.23 0.03 -0.02 -0.30 0.02 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 -0.28 0.23 0.06 0.18 0.19 0.07 0.04 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 0.05 -0.14 -0.05 0.10 -0.09 -0.14 0.14 -0.24 19 1 0.00 0.00 -0.16 -0.11 -0.08 -0.43 0.03 -0.15 -0.34 10 11 12 A A A Frequencies -- 348.0503 419.6492 436.5633 Red. masses -- 2.7379 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6221 4.4568 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 0.14 0.46 0.00 -0.06 -0.31 -0.04 0.08 -0.15 0.11 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 -0.29 -0.14 0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 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 -0.06 -0.48 0.10 -0.04 -0.28 0.13 -0.11 -0.07 -0.06 19 1 -0.21 0.29 0.20 0.34 -0.14 -0.22 0.13 -0.04 -0.13 13 14 15 A A A Frequencies -- 448.2748 489.4005 558.2163 Red. masses -- 2.8239 4.8024 6.7800 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6055 0.5121 1.3803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 -0.16 -0.08 0.25 -0.04 -0.13 2 6 -0.02 0.02 -0.06 0.13 -0.14 -0.06 0.12 0.33 -0.05 3 6 0.09 -0.02 0.22 0.18 -0.02 -0.08 -0.15 0.05 0.05 4 6 0.10 -0.03 0.19 -0.15 0.07 0.10 -0.16 0.02 0.06 5 6 -0.07 -0.02 -0.14 -0.18 -0.06 0.07 -0.03 -0.35 0.02 6 6 0.07 0.01 0.08 -0.17 -0.08 0.11 0.24 -0.08 -0.12 7 1 -0.05 -0.02 -0.01 0.28 0.36 -0.13 -0.15 -0.01 0.10 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 -0.05 -0.09 -0.29 0.11 0.16 -0.07 -0.07 0.09 0.12 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 0.07 0.08 0.05 -0.15 0.41 0.00 -0.14 0.10 0.08 19 1 -0.14 0.05 -0.26 -0.03 0.20 0.05 -0.13 0.00 0.11 16 17 18 A A A Frequencies -- 707.5666 712.6971 747.5116 Red. masses -- 1.4231 1.7250 1.1258 Frc consts -- 0.4198 0.5162 0.3706 IR Inten -- 21.3509 0.7179 7.5473 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 0.02 0.03 -0.01 -0.23 0.07 -0.29 0.29 -0.19 0.47 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 0.31 0.08 0.43 0.23 0.11 0.45 0.15 0.05 0.24 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 -0.40 -0.08 -0.52 -0.20 -0.09 -0.27 -0.13 -0.04 -0.18 19 1 0.05 -0.02 0.14 0.10 -0.02 0.15 -0.28 0.09 -0.62 19 20 21 A A A Frequencies -- 813.7911 822.3798 855.4529 Red. masses -- 1.2855 5.2306 2.8849 Frc consts -- 0.5016 2.0842 1.2439 IR Inten -- 51.6962 5.3847 28.6708 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 0.15 -0.08 0.24 0.34 0.16 0.01 -0.10 0.18 -0.15 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 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.13 -0.03 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 -0.02 0.17 -0.09 0.25 0.12 -0.13 -0.14 -0.11 19 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 -0.56 0.04 -0.05 22 23 24 A A A Frequencies -- 893.3391 897.8424 945.4783 Red. masses -- 4.4576 1.6002 1.5382 Frc consts -- 2.0960 0.7600 0.8101 IR Inten -- 84.3385 16.2918 6.3010 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.03 0.00 -0.07 -0.03 0.02 -0.01 2 6 0.06 -0.12 0.03 -0.04 -0.04 -0.11 -0.02 0.10 0.03 3 6 -0.02 -0.05 0.00 0.04 -0.01 0.08 0.03 -0.02 0.02 4 6 0.04 0.06 0.05 -0.03 0.00 -0.06 0.02 0.00 -0.01 5 6 0.06 0.09 -0.07 0.04 0.00 0.07 -0.03 -0.04 0.05 6 6 0.01 0.00 -0.07 0.04 0.00 0.06 -0.04 -0.02 0.00 7 1 0.14 -0.12 0.31 -0.15 -0.07 -0.06 0.46 0.40 -0.05 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 0.17 0.30 -0.03 0.06 0.10 -0.23 0.12 0.20 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 0.05 0.10 0.16 0.08 -0.04 0.08 0.17 -0.38 0.02 19 1 -0.03 -0.09 0.35 0.10 -0.02 0.02 -0.42 0.05 0.18 25 26 27 A A A Frequencies -- 955.6367 962.5815 985.6938 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0117 1.4696 3.7766 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 2 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 3 6 0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 0.01 0.00 0.02 5 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 6 6 0.03 -0.02 0.05 0.02 0.00 0.07 0.06 0.00 0.12 7 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 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 0.34 -0.14 -0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 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 -0.21 0.45 -0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 19 1 -0.31 0.04 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 28 29 30 A A A Frequencies -- 1040.5410 1058.0271 1106.3713 Red. masses -- 1.3833 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.4931 19.8795 4.0105 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.16 0.02 2 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 0.06 -0.01 3 6 0.02 0.00 0.04 0.00 0.00 0.01 0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.02 0.03 -0.01 5 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 -0.13 0.05 7 1 0.43 -0.20 0.55 0.11 -0.06 0.15 -0.06 -0.02 -0.02 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 0.06 0.04 0.11 -0.38 -0.10 -0.47 0.05 -0.02 -0.02 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 0.07 0.02 0.10 -0.43 -0.16 -0.56 -0.02 0.05 0.01 19 1 0.31 -0.08 0.54 0.11 -0.02 0.13 0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1166.9201 1178.5219 1194.4454 Red. masses -- 1.3701 11.5428 1.0587 Frc consts -- 1.0992 9.4457 0.8900 IR Inten -- 11.9932 266.7686 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 0.04 0.05 -0.01 0.11 -0.12 0.20 0.03 0.03 -0.01 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 0.16 -0.07 -0.08 0.18 -0.02 0.14 -0.03 0.00 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 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 -0.04 -0.01 19 1 -0.18 0.01 0.07 -0.03 0.01 0.25 -0.02 0.01 0.00 34 35 36 A A A Frequencies -- 1271.4444 1301.9200 1322.5803 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1461 1.2397 IR Inten -- 1.0049 27.1095 23.0341 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 0.11 0.13 -0.01 0.33 0.51 -0.10 -0.11 -0.16 0.02 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 0.10 -0.04 -0.03 -0.15 0.04 0.09 -0.52 0.14 0.33 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 0.01 -0.01 0.09 0.01 -0.12 0.61 -0.01 19 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 -0.10 0.04 0.07 37 38 39 A A A Frequencies -- 1359.6754 1382.1716 1448.0938 Red. masses -- 1.9050 1.9547 6.5206 Frc consts -- 2.0750 2.2001 8.0562 IR Inten -- 7.2001 14.5439 16.7483 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 0.01 0.14 -0.01 0.00 0.19 0.00 2 6 0.08 -0.09 -0.04 0.06 -0.01 -0.03 0.18 -0.15 -0.09 3 6 -0.04 0.09 0.03 0.04 -0.09 -0.02 -0.11 0.35 0.06 4 6 0.08 0.06 -0.05 0.07 0.07 -0.03 -0.25 -0.28 0.12 5 6 -0.10 -0.06 0.05 0.05 -0.02 -0.03 0.22 0.06 -0.12 6 6 -0.03 0.07 0.01 -0.04 -0.14 0.02 -0.07 -0.18 0.03 7 1 0.13 0.23 -0.02 0.04 0.17 -0.03 0.06 0.04 0.00 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 -0.27 0.03 0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 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 -0.06 0.45 -0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 19 1 0.11 -0.07 -0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 40 41 42 A A A Frequencies -- 1572.6713 1651.0556 1658.7780 Red. masses -- 8.3345 9.6258 9.8553 Frc consts -- 12.1452 15.4601 15.9770 IR Inten -- 140.3677 98.5124 18.0582 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 0.15 -0.18 0.13 -0.15 0.14 0.05 0.10 -0.07 -0.04 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 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 -0.05 0.02 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 0.22 0.06 0.05 0.19 0.07 -0.08 0.06 0.02 -0.03 19 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 0.09 0.03 43 44 45 A A A Frequencies -- 1734.2652 2707.7579 2709.9202 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0369 4.7355 4.7331 IR Inten -- 48.6937 34.7695 63.6604 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 -0.02 -0.01 -0.01 -0.07 0.06 0.07 -0.49 0.40 0.53 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 -0.02 0.00 0.03 0.59 -0.14 0.00 -0.09 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.01 0.59 0.08 -0.49 -0.08 -0.01 0.07 19 1 0.00 -0.02 0.00 0.02 0.08 0.00 0.16 0.52 -0.03 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 -- 62.5685 50.1987 71.8207 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 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 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 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 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 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 19 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 49 50 51 A A A Frequencies -- 2761.2225 2765.5642 2776.0003 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1348 209.5191 111.9378 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 -0.03 -0.04 0.09 -0.09 -0.10 -0.29 0.28 0.33 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 0.07 0.69 -0.19 0.02 0.21 -0.06 0.02 0.17 -0.05 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 -0.44 -0.10 0.37 -0.13 -0.03 0.11 -0.10 -0.02 0.09 19 1 0.03 0.11 0.00 0.06 0.23 0.00 -0.19 -0.76 0.01 ------------------- - 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 -- 897.267922612.316233048.83158 X 0.99981 -0.00227 -0.01922 Y 0.00237 0.99999 0.00493 Z 0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01137 0.69086 0.59195 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.0 (Joules/Mol) 82.76792 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.14 155.08 227.84 314.10 (Kelvin) 344.28 419.87 437.40 500.77 603.78 628.12 644.97 704.14 803.15 1018.03 1025.41 1075.50 1170.86 1183.22 1230.80 1285.31 1291.79 1360.33 1374.95 1384.94 1418.19 1497.10 1522.26 1591.82 1678.94 1695.63 1718.54 1829.32 1873.17 1902.90 1956.27 1988.63 2083.48 2262.72 2375.50 2386.61 2495.22 3895.85 3898.97 3947.85 3952.08 3965.98 3972.78 3979.03 3994.04 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139342 Sum of electronic and thermal Free Energies= 0.092078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.223 99.477 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.261 27.865 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.308 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856345D-44 -44.067351 -101.468826 Total V=0 0.399837D+17 16.601883 38.227249 Vib (Bot) 0.104532D-57 -57.980752 -133.505616 Vib (Bot) 1 0.312114D+01 0.494313 1.138199 Vib (Bot) 2 0.213906D+01 0.330224 0.760368 Vib (Bot) 3 0.190106D+01 0.278996 0.642411 Vib (Bot) 4 0.127726D+01 0.106280 0.244720 Vib (Bot) 5 0.906718D+00 -0.042528 -0.097924 Vib (Bot) 6 0.819702D+00 -0.086344 -0.198814 Vib (Bot) 7 0.654658D+00 -0.183986 -0.423643 Vib (Bot) 8 0.624140D+00 -0.204718 -0.471381 Vib (Bot) 9 0.530764D+00 -0.275099 -0.633438 Vib (Bot) 10 0.418532D+00 -0.378272 -0.871003 Vib (Bot) 11 0.397063D+00 -0.401141 -0.923661 Vib (Bot) 12 0.383085D+00 -0.416705 -0.959499 Vib (Bot) 13 0.338971D+00 -0.469837 -1.081840 Vib (Bot) 14 0.278910D+00 -0.554535 -1.276865 Vib (V=0) 0.488070D+03 2.688482 6.190458 Vib (V=0) 1 0.366094D+01 0.563592 1.297719 Vib (V=0) 2 0.269672D+01 0.430836 0.992038 Vib (V=0) 3 0.246571D+01 0.391942 0.902481 Vib (V=0) 4 0.187164D+01 0.272223 0.626816 Vib (V=0) 5 0.153544D+01 0.186233 0.428817 Vib (V=0) 6 0.146016D+01 0.164401 0.378547 Vib (V=0) 7 0.132376D+01 0.121808 0.280474 Vib (V=0) 8 0.129972D+01 0.113850 0.262148 Vib (V=0) 9 0.122918D+01 0.089617 0.206351 Vib (V=0) 10 0.115205D+01 0.061471 0.141543 Vib (V=0) 11 0.113848D+01 0.056326 0.129695 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 0.956945D+06 5.980887 13.771501 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001346 0.000001955 -0.000000579 2 6 -0.000001772 0.000000294 0.000001112 3 6 0.000003606 0.000002900 -0.000003113 4 6 0.000009369 -0.000009234 -0.000000193 5 6 -0.000002992 0.000000865 0.000002784 6 6 0.000000723 -0.000002835 -0.000000658 7 1 0.000000436 -0.000000800 -0.000001101 8 1 -0.000000049 0.000000005 -0.000000011 9 1 -0.000000011 0.000000045 -0.000000120 10 6 -0.000006553 0.000003431 -0.000001113 11 6 -0.000018124 0.000000767 -0.000014292 12 1 0.000000089 -0.000000066 0.000000034 13 1 -0.000000080 0.000000006 0.000000003 14 1 0.000002570 0.000001694 0.000002860 15 16 0.000001965 -0.000012137 0.000004179 16 8 0.000007775 0.000012381 0.000007134 17 8 0.000000640 -0.000000134 0.000000590 18 1 0.000001385 -0.000000234 0.000003352 19 1 -0.000000324 0.000001098 -0.000000868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018124 RMS 0.000004775 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024397 RMS 0.000005064 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 --- 0.96930 Eigenvectors required to have negative eigenvalues: R16 D19 D17 D27 R18 1 0.74601 0.32284 0.27505 -0.21020 -0.16788 D30 A28 R7 R6 R9 1 -0.16630 0.15394 -0.12897 0.11371 -0.11289 Angle between quadratic step and forces= 97.79 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008873 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 2.76109 0.00000 0.00000 0.00001 0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75783 -0.00001 0.00000 0.00002 0.00002 2.75785 R7 2.59243 0.00000 0.00000 -0.00003 -0.00003 2.59240 R8 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R9 2.58995 0.00001 0.00000 -0.00002 -0.00002 2.58993 R10 2.55902 0.00000 0.00000 -0.00001 -0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R14 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92573 -0.00002 0.00000 0.00029 0.00029 3.92602 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.74755 0.00001 0.00000 -0.00003 -0.00003 2.74753 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 2.10303 A9 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A12 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A13 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14662 0.00000 0.00000 0.00003 0.00003 2.14664 A20 2.12636 0.00000 0.00000 0.00002 0.00002 2.12638 A21 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.13121 0.00000 0.00000 0.00001 0.00001 2.13122 A23 1.67302 -0.00001 0.00000 0.00003 0.00003 1.67305 A24 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A25 1.72891 0.00001 0.00000 0.00011 0.00011 1.72903 A26 1.97823 0.00000 0.00000 -0.00001 -0.00001 1.97823 A27 1.43301 0.00000 0.00000 -0.00012 -0.00012 1.43289 A28 2.24692 0.00000 0.00000 0.00005 0.00005 2.24697 A29 2.12826 -0.00002 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 0.00001 0.00001 -3.14134 D3 3.12233 0.00000 0.00000 0.00000 0.00000 3.12234 D4 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D5 0.00486 0.00000 0.00000 -0.00001 -0.00001 0.00484 D6 -3.13479 0.00000 0.00000 -0.00002 -0.00002 -3.13481 D7 -3.13758 0.00000 0.00000 -0.00001 -0.00001 -3.13759 D8 0.00596 0.00000 0.00000 -0.00001 -0.00001 0.00595 D9 0.01002 0.00000 0.00000 0.00002 0.00002 0.01004 D10 3.02976 0.00000 0.00000 0.00006 0.00006 3.02983 D11 3.13208 0.00000 0.00000 0.00003 0.00003 3.13211 D12 -0.13136 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 -0.00002 -0.00002 3.02249 D15 -3.00418 0.00000 0.00000 -0.00009 -0.00009 -3.00427 D16 0.00422 0.00000 0.00000 -0.00006 -0.00006 0.00415 D17 2.77209 0.00000 0.00000 0.00016 0.00016 2.77225 D18 0.03361 0.00000 0.00000 -0.00003 -0.00003 0.03359 D19 -0.49643 0.00000 0.00000 0.00020 0.00020 -0.49622 D20 3.04828 0.00000 0.00000 0.00002 0.00002 3.04830 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 -2.90369 0.00000 0.00000 -0.00012 -0.00012 -2.90380 D26 -1.07892 0.00001 0.00000 0.00004 0.00004 -1.07889 D27 0.39438 0.00000 0.00000 -0.00010 -0.00010 0.39428 D28 0.10161 0.00000 0.00000 -0.00009 -0.00009 0.10151 D29 1.92637 0.00001 0.00000 0.00006 0.00006 1.92643 D30 -2.88352 0.00000 0.00000 -0.00007 -0.00007 -2.88359 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 0.98862 0.00000 0.00000 -0.00017 -0.00017 0.98845 D36 -3.13248 0.00000 0.00000 -0.00013 -0.00013 -3.13261 D37 -1.16865 0.00000 0.00000 -0.00016 -0.00016 -1.16881 D38 1.82027 0.00000 0.00000 0.00014 0.00014 1.82042 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000434 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy= 1.878139D-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) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,16) 2.0774 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0839 -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) 120.4923 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9992 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1829 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9394 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9921 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.8316 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.61 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1093 -DE/DX = 0.0 ! ! A23 A(4,11,16) 95.8571 -DE/DX = 0.0 ! ! A24 A(4,11,18) 124.0099 -DE/DX = 0.0 ! ! A25 A(14,11,16) 99.0595 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3444 -DE/DX = 0.0 ! ! A27 A(16,11,18) 82.1056 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7392 -DE/DX = 0.0 ! ! A29 A(11,16,15) 121.9402 -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) -179.77 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3415 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5741 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5927 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.455 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5264 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.809 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1773 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1267 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2416 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8291 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 1.9259 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.4431 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 174.6537 -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) 6.5442 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3689 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -61.8177 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 22.5961 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.8216 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 110.3728 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.2134 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1712 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9448 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.496 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.388 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) 56.6438 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) -179.4778 -DE/DX = 0.0 ! ! D37 D(18,11,16,15) -66.9586 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 16 14:48:29 2017.