Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7872. 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 21-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Xylylene-SO2 Diels Alder TS Opt.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 2.76599 -1.10009 -0.42447 C 1.58883 -1.54448 0.09171 C 0.58599 -0.62085 0.59154 C 0.8685 0.79184 0.50399 C 2.12234 1.21408 -0.08873 C 3.04224 0.31016 -0.51978 H -1.23588 -0.57687 1.76599 H 3.5266 -1.79564 -0.78025 H 1.37064 -2.60907 0.16362 C -0.66278 -1.08336 0.99391 C -0.10975 1.72647 0.81983 H 2.30719 2.28616 -0.1648 H 3.99332 0.622 -0.94527 H -0.01572 2.76641 0.5259 O -1.41989 1.17172 -0.5858 S -1.98942 -0.1928 -0.6006 O -3.2715 -0.5681 -0.07369 H -0.89855 1.54192 1.54132 H -0.89409 -2.14168 0.97102 Add virtual bond connecting atoms O15 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) 1.36 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4402 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4521 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4433 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3911 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4497 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3893 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3598 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0876 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0868 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0835 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0848 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0848 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4787 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.436 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7375 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.2775 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.9849 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.3695 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.1895 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.4305 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.8081 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.5317 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.2431 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.6306 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.4533 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.3964 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4042 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.4797 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.1114 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.0116 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 118.32 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.6678 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.5948 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 120.6811 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 110.9547 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 121.4863 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 96.5966 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 123.2802 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 97.6007 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.9741 calculate D2E/DX2 analytically ! ! A27 A(15,11,18) 86.7852 calculate D2E/DX2 analytically ! ! A28 A(11,15,16) 121.0179 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 125.5461 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.4494 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.756 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.7091 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0856 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1307 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.5897 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.9774 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2569 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.9768 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.6568 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.8151 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.5049 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.733 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.4969 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.8921 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.1282 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 150.5715 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 2.0173 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -37.0029 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 174.443 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -2.0509 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.7245 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -173.8196 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.9558 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -164.1077 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -60.9891 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 29.491 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 7.5102 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 110.6288 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -158.8911 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.6377 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.6515 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.1658 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.545 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) 61.1287 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,16) -175.7873 calculate D2E/DX2 analytically ! ! D37 D(18,11,15,16) -62.0167 calculate D2E/DX2 analytically ! ! D38 D(11,15,16,17) 98.2349 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 2.765986 -1.100085 -0.424470 2 6 0 1.588830 -1.544483 0.091710 3 6 0 0.585992 -0.620845 0.591544 4 6 0 0.868498 0.791836 0.503994 5 6 0 2.122344 1.214078 -0.088730 6 6 0 3.042236 0.310158 -0.519782 7 1 0 -1.235877 -0.576874 1.765991 8 1 0 3.526601 -1.795641 -0.780251 9 1 0 1.370644 -2.609069 0.163617 10 6 0 -0.662775 -1.083364 0.993912 11 6 0 -0.109745 1.726467 0.819826 12 1 0 2.307192 2.286159 -0.164800 13 1 0 3.993324 0.622004 -0.945273 14 1 0 -0.015715 2.766414 0.525903 15 8 0 -1.419888 1.171716 -0.585797 16 16 0 -1.989416 -0.192798 -0.600604 17 8 0 -3.271496 -0.568096 -0.073689 18 1 0 -0.898549 1.541924 1.541322 19 1 0 -0.894089 -2.141685 0.971023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360010 0.000000 3 C 2.452413 1.452111 0.000000 4 C 2.835819 2.479363 1.443309 0.000000 5 C 2.425355 2.815467 2.487990 1.449738 0.000000 6 C 1.440203 2.434339 2.852183 2.450565 1.359808 7 H 4.592034 3.423223 2.168056 2.809697 4.233810 8 H 1.090373 2.139709 3.450963 3.925536 3.392425 9 H 2.137723 1.089091 2.179870 3.454586 3.904508 10 C 3.710591 2.469074 1.391130 2.470059 3.769249 11 C 4.219893 3.756917 2.458869 1.389332 2.463785 12 H 3.427035 3.905849 3.461973 2.179479 1.090556 13 H 2.177885 3.398616 3.939085 3.448732 2.141211 14 H 4.857045 4.620273 3.440913 2.163624 2.712714 15 O 4.765359 4.109639 2.936488 2.562940 3.577189 16 S 4.844382 3.887183 2.870047 3.218278 4.375830 17 O 6.071017 4.960187 3.914784 4.395757 5.680658 18 H 4.926801 4.220703 2.789894 2.182003 3.448238 19 H 4.053206 2.700875 2.155829 3.454037 4.634985 6 7 8 9 10 6 C 0.000000 7 H 4.930906 0.000000 8 H 2.176429 5.536239 0.000000 9 H 3.432658 3.673060 2.490121 0.000000 10 C 4.237957 1.086777 4.604983 2.674315 0.000000 11 C 3.706139 2.732907 5.309285 4.628070 2.869024 12 H 2.137962 4.947550 4.304280 4.994821 4.638642 13 H 1.087593 6.011057 2.467807 4.306730 5.324282 14 H 4.059275 3.768844 5.921688 5.563188 3.931731 15 O 4.545018 2.936381 5.771549 4.758469 2.855536 16 S 5.057373 2.513187 5.746984 4.208611 2.257336 17 O 6.390113 2.743765 6.944078 5.076549 2.865432 18 H 4.614670 2.157214 6.009242 4.927276 2.692097 19 H 4.871210 1.788135 4.767516 2.449361 1.083547 11 12 13 14 15 11 C 0.000000 12 H 2.669144 0.000000 13 H 4.601151 2.494312 0.000000 14 H 1.084768 2.470549 4.778624 0.000000 15 O 2.000000 3.912844 5.452914 2.398049 0.000000 16 S 3.038809 4.979558 6.047799 3.731146 1.478675 17 O 4.007500 6.267123 7.413070 4.698785 2.591843 18 H 1.084815 3.706955 5.564156 1.819299 2.221145 19 H 3.949767 5.580690 5.932704 5.005907 3.698483 16 17 18 19 16 S 0.000000 17 O 1.436042 0.000000 18 H 2.964304 3.562488 0.000000 19 H 2.732748 3.036391 3.727497 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 2.765986 -1.100085 -0.424470 2 6 0 1.588830 -1.544483 0.091710 3 6 0 0.585992 -0.620845 0.591544 4 6 0 0.868498 0.791836 0.503994 5 6 0 2.122344 1.214078 -0.088730 6 6 0 3.042236 0.310158 -0.519782 7 1 0 -1.235877 -0.576874 1.765991 8 1 0 3.526601 -1.795641 -0.780251 9 1 0 1.370644 -2.609069 0.163617 10 6 0 -0.662775 -1.083364 0.993912 11 6 0 -0.109745 1.726467 0.819826 12 1 0 2.307192 2.286159 -0.164800 13 1 0 3.993324 0.622004 -0.945273 14 1 0 -0.015715 2.766414 0.525903 15 8 0 -1.419888 1.171716 -0.585797 16 16 0 -1.989416 -0.192798 -0.600604 17 8 0 -3.271496 -0.568096 -0.073689 18 1 0 -0.898549 1.541924 1.541322 19 1 0 -0.894089 -2.141685 0.971023 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0961505 0.6898709 0.5891916 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 338.0804369486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.531812492795E-02 A.U. after 23 cycles NFock= 22 Conv=0.50D-08 -V/T= 0.9998 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=1.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.10D-04 Max=6.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.94D-05 Max=7.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.88D-06 Max=7.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.21D-06 Max=2.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.40D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=2.03D-07 Max=1.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.62D-08 Max=4.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.39D-09 Max=7.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16029 -1.10446 -1.06713 -1.01783 -0.99253 Alpha occ. eigenvalues -- -0.90576 -0.85334 -0.77984 -0.75262 -0.71717 Alpha occ. eigenvalues -- -0.63826 -0.61431 -0.59304 -0.56666 -0.54642 Alpha occ. eigenvalues -- -0.53781 -0.53246 -0.51711 -0.51490 -0.49698 Alpha occ. eigenvalues -- -0.48017 -0.46049 -0.44475 -0.44025 -0.42380 Alpha occ. eigenvalues -- -0.40010 -0.37683 -0.34455 -0.30980 Alpha virt. eigenvalues -- -0.04152 -0.01355 0.02103 0.02932 0.04253 Alpha virt. eigenvalues -- 0.08599 0.09715 0.13860 0.13904 0.15808 Alpha virt. eigenvalues -- 0.16541 0.17434 0.17889 0.18622 0.19878 Alpha virt. eigenvalues -- 0.20146 0.20271 0.20754 0.21076 0.21750 Alpha virt. eigenvalues -- 0.22055 0.22174 0.23549 0.26784 0.27731 Alpha virt. eigenvalues -- 0.28443 0.28851 0.32012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.043355 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.271521 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.773495 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.183183 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.054229 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.231717 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.816802 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859228 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.837795 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.580281 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020549 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858276 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.844144 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853587 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.651782 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.786482 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.655797 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855805 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821971 Mulliken charges: 1 1 C -0.043355 2 C -0.271521 3 C 0.226505 4 C -0.183183 5 C -0.054229 6 C -0.231717 7 H 0.183198 8 H 0.140772 9 H 0.162205 10 C -0.580281 11 C -0.020549 12 H 0.141724 13 H 0.155856 14 H 0.146413 15 O -0.651782 16 S 1.213518 17 O -0.655797 18 H 0.144195 19 H 0.178029 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.097417 2 C -0.109316 3 C 0.226505 4 C -0.183183 5 C 0.087496 6 C -0.075861 10 C -0.219054 11 C 0.270058 15 O -0.651782 16 S 1.213518 17 O -0.655797 APT charges: 1 1 C -0.043355 2 C -0.271521 3 C 0.226505 4 C -0.183183 5 C -0.054229 6 C -0.231717 7 H 0.183198 8 H 0.140772 9 H 0.162205 10 C -0.580281 11 C -0.020549 12 H 0.141724 13 H 0.155856 14 H 0.146413 15 O -0.651782 16 S 1.213518 17 O -0.655797 18 H 0.144195 19 H 0.178029 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.097417 2 C -0.109316 3 C 0.226505 4 C -0.183183 5 C 0.087496 6 C -0.075861 10 C -0.219054 11 C 0.270058 15 O -0.651782 16 S 1.213518 17 O -0.655797 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3018 Y= 0.5970 Z= -0.2383 Tot= 3.3638 N-N= 3.380804369486D+02 E-N=-6.047036412369D+02 KE=-3.428857383521D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 138.474 14.394 107.943 -12.091 -1.803 39.966 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 -0.000007508 -0.000003628 0.000001351 2 6 -0.000000635 0.000012078 0.000000993 3 6 -0.000037874 -0.000029697 0.000013166 4 6 0.000010222 0.000007291 -0.000002008 5 6 0.000004608 -0.000018605 0.000000409 6 6 -0.000003870 0.000009709 0.000003800 7 1 0.000003352 -0.000002076 0.000001528 8 1 0.000002150 0.000000019 -0.000000848 9 1 -0.000000865 0.000001220 -0.000000416 10 6 -0.005188362 0.003510378 -0.006291186 11 6 -0.009931422 -0.004188203 -0.010666003 12 1 -0.000002322 0.000001781 -0.000001922 13 1 0.000002295 -0.000001054 0.000000596 14 1 -0.000006890 -0.000009343 0.000011701 15 8 0.009917741 0.004181184 0.010645103 16 16 0.005197988 -0.003488561 0.006291350 17 8 0.000034201 0.000006791 -0.000013107 18 1 0.000005415 0.000002334 0.000003900 19 1 0.000001776 0.000008380 0.000001593 ------------------------------------------------------------------- Cartesian Forces: Max 0.010666003 RMS 0.003289260 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 0.024323341 RMS 0.005400792 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 --- -0.12011 0.00838 0.00922 0.01130 0.01199 Eigenvalues --- 0.01563 0.02005 0.02280 0.02326 0.02499 Eigenvalues --- 0.02722 0.02821 0.03044 0.03383 0.04826 Eigenvalues --- 0.05576 0.06452 0.07689 0.08123 0.09297 Eigenvalues --- 0.10231 0.10935 0.10962 0.11153 0.11541 Eigenvalues --- 0.13179 0.14841 0.14956 0.15224 0.16586 Eigenvalues --- 0.23093 0.25768 0.25870 0.26253 0.26478 Eigenvalues --- 0.26635 0.27328 0.27521 0.28055 0.28412 Eigenvalues --- 0.33303 0.41181 0.41740 0.44120 0.46972 Eigenvalues --- 0.50205 0.62289 0.63376 0.66783 0.71008 Eigenvalues --- 1.20007 Eigenvectors required to have negative eigenvalues: R16 D19 R18 D17 R7 1 0.72704 0.26451 -0.25506 0.23723 -0.19981 R9 A29 D27 R6 D30 1 -0.16953 0.15915 -0.15205 0.14071 -0.12644 RFO step: Lambda0=5.156579945D-03 Lambda=-2.73672359D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04091756 RMS(Int)= 0.00133843 Iteration 2 RMS(Cart)= 0.00139857 RMS(Int)= 0.00040074 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00040074 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57005 0.00070 0.00000 -0.01023 -0.01023 2.55981 R2 2.72159 0.00118 0.00000 0.01344 0.01343 2.73502 R3 2.06051 0.00000 0.00000 -0.00030 -0.00030 2.06021 R4 2.74409 -0.00043 0.00000 0.01577 0.01577 2.75986 R5 2.05808 0.00000 0.00000 0.00021 0.00021 2.05829 R6 2.72746 -0.00395 0.00000 0.02366 0.02367 2.75113 R7 2.62885 0.00166 0.00000 -0.03212 -0.03212 2.59674 R8 2.73961 -0.00070 0.00000 0.01561 0.01562 2.75522 R9 2.62546 -0.00460 0.00000 -0.03095 -0.03095 2.59450 R10 2.56967 0.00047 0.00000 -0.01006 -0.01007 2.55960 R11 2.06085 0.00000 0.00000 0.00017 0.00017 2.06102 R12 2.05525 0.00000 0.00000 -0.00003 -0.00003 2.05522 R13 2.05371 0.00000 0.00000 -0.00233 -0.00233 2.05138 R14 2.04761 -0.00001 0.00000 -0.00150 -0.00150 2.04611 R15 2.04991 -0.00001 0.00000 -0.00145 -0.00145 2.04846 R16 3.77945 -0.02201 0.00000 0.09556 0.09556 3.87501 R17 2.05000 0.00000 0.00000 -0.00138 -0.00138 2.04862 R18 2.79429 0.00113 0.00000 -0.04231 -0.04231 2.75198 R19 2.71373 -0.00004 0.00000 -0.01217 -0.01217 2.70156 A1 2.10727 0.00024 0.00000 0.00120 0.00118 2.10845 A2 2.11669 -0.00012 0.00000 0.00419 0.00420 2.12089 A3 2.05922 -0.00013 0.00000 -0.00539 -0.00538 2.05385 A4 2.11830 -0.00127 0.00000 0.00392 0.00392 2.12222 A5 2.11516 0.00067 0.00000 0.00311 0.00311 2.11827 A6 2.04955 0.00061 0.00000 -0.00705 -0.00705 2.04250 A7 2.05614 0.00055 0.00000 -0.00466 -0.00464 2.05150 A8 2.10367 0.00460 0.00000 -0.00163 -0.00163 2.10204 A9 2.11609 -0.00547 0.00000 0.00619 0.00618 2.12227 A10 2.07049 0.00228 0.00000 -0.00705 -0.00703 2.06346 A11 2.10231 -0.01245 0.00000 0.00628 0.00627 2.10857 A12 2.10131 0.00988 0.00000 0.00034 0.00033 2.10165 A13 2.11890 -0.00189 0.00000 0.00477 0.00477 2.12367 A14 2.05041 0.00094 0.00000 -0.00788 -0.00788 2.04252 A15 2.11379 0.00094 0.00000 0.00313 0.00313 2.11692 A16 2.09460 0.00002 0.00000 0.00197 0.00196 2.09655 A17 2.06507 -0.00001 0.00000 -0.00579 -0.00578 2.05929 A18 2.12350 -0.00001 0.00000 0.00382 0.00383 2.12734 A19 2.12223 0.00000 0.00000 0.02249 0.02061 2.14284 A20 2.10628 0.00000 0.00000 0.01788 0.01599 2.12227 A21 1.93652 0.00000 0.00000 0.01068 0.00864 1.94516 A22 2.12034 0.00302 0.00000 0.00937 0.00897 2.12931 A23 1.68593 -0.01953 0.00000 -0.01522 -0.01502 1.67091 A24 2.15164 -0.00126 0.00000 0.01138 0.01041 2.16205 A25 1.70345 0.01476 0.00000 0.01820 0.01825 1.72170 A26 1.98922 -0.00053 0.00000 -0.00873 -0.00906 1.98016 A27 1.51469 0.00065 0.00000 -0.05702 -0.05679 1.45789 A28 2.11216 -0.02432 0.00000 0.01348 0.01348 2.12564 A29 2.19119 0.00001 0.00000 0.04508 0.04508 2.23627 D1 -0.02530 -0.00096 0.00000 0.00190 0.00191 -0.02338 D2 3.13733 -0.00183 0.00000 0.00309 0.00310 3.14044 D3 3.11906 0.00017 0.00000 0.00072 0.00072 3.11978 D4 -0.00149 -0.00070 0.00000 0.00191 0.00191 0.00042 D5 0.00228 0.00072 0.00000 0.00102 0.00102 0.00330 D6 -3.13443 0.00092 0.00000 -0.00088 -0.00089 -3.13532 D7 3.14120 -0.00037 0.00000 0.00218 0.00218 -3.13981 D8 0.00448 -0.00017 0.00000 0.00027 0.00027 0.00476 D9 0.01705 -0.00051 0.00000 -0.00161 -0.00160 0.01545 D10 3.03088 -0.00379 0.00000 -0.00199 -0.00198 3.02891 D11 3.13836 0.00033 0.00000 -0.00264 -0.00263 3.13573 D12 -0.13099 -0.00296 0.00000 -0.00302 -0.00301 -0.13399 D13 0.01279 0.00220 0.00000 -0.00164 -0.00164 0.01115 D14 3.01064 0.00070 0.00000 -0.00498 -0.00498 3.00566 D15 -3.00008 0.00473 0.00000 -0.00065 -0.00065 -3.00073 D16 -0.00224 0.00323 0.00000 -0.00399 -0.00398 -0.00622 D17 2.62797 0.00145 0.00000 0.11444 0.11477 2.74274 D18 0.03521 0.00146 0.00000 0.00172 0.00139 0.03660 D19 -0.64582 -0.00146 0.00000 0.11322 0.11355 -0.53227 D20 3.04460 -0.00146 0.00000 0.00051 0.00017 3.04478 D21 -0.03579 -0.00250 0.00000 0.00459 0.00459 -0.03120 D22 3.11933 -0.00166 0.00000 0.00349 0.00349 3.12282 D23 -3.03372 0.00090 0.00000 0.00742 0.00741 -3.02632 D24 0.12140 0.00174 0.00000 0.00631 0.00630 0.12771 D25 -2.86422 0.00725 0.00000 -0.02039 -0.02033 -2.88455 D26 -1.06446 0.01296 0.00000 -0.00606 -0.00597 -1.07043 D27 0.51472 0.00075 0.00000 -0.08323 -0.08335 0.43136 D28 0.13108 0.00506 0.00000 -0.02438 -0.02433 0.10675 D29 1.93084 0.01077 0.00000 -0.01005 -0.00998 1.92086 D30 -2.77317 -0.00144 0.00000 -0.08722 -0.08736 -2.86053 D31 0.02858 0.00101 0.00000 -0.00417 -0.00419 0.02440 D32 -3.11806 0.00080 0.00000 -0.00223 -0.00223 -3.12029 D33 -3.12703 0.00014 0.00000 -0.00311 -0.00312 -3.13015 D34 0.00951 -0.00007 0.00000 -0.00117 -0.00117 0.00835 D35 1.06690 -0.00217 0.00000 -0.02954 -0.02897 1.03793 D36 -3.06807 -0.00031 0.00000 -0.01933 -0.01925 -3.08732 D37 -1.08240 -0.00081 0.00000 -0.03508 -0.03573 -1.11812 D38 1.71452 0.00000 0.00000 0.05180 0.05180 1.76632 Item Value Threshold Converged? Maximum Force 0.024323 0.000450 NO RMS Force 0.005401 0.000300 NO Maximum Displacement 0.201908 0.001800 NO RMS Displacement 0.040610 0.001200 NO Predicted change in Energy= 1.277643D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.746863 -1.104608 -0.439788 2 6 0 1.584382 -1.545743 0.097768 3 6 0 0.584264 -0.619962 0.622770 4 6 0 0.871396 0.804314 0.530861 5 6 0 2.125269 1.216444 -0.088591 6 6 0 3.027196 0.311827 -0.538942 7 1 0 -1.262601 -0.541010 1.747291 8 1 0 3.501303 -1.797476 -0.813054 9 1 0 1.363515 -2.609448 0.175917 10 6 0 -0.640338 -1.082005 1.041231 11 6 0 -0.082949 1.736493 0.855309 12 1 0 2.312262 2.288327 -0.163481 13 1 0 3.972109 0.615195 -0.983835 14 1 0 0.015936 2.779988 0.578913 15 8 0 -1.427211 1.162696 -0.582936 16 16 0 -1.971687 -0.187179 -0.629304 17 8 0 -3.251786 -0.638531 -0.180534 18 1 0 -0.909609 1.545317 1.530086 19 1 0 -0.884216 -2.136823 1.025765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354596 0.000000 3 C 2.457793 1.460456 0.000000 4 C 2.846668 2.493729 1.455835 0.000000 5 C 2.428374 2.820809 2.500623 1.458001 0.000000 6 C 1.447310 2.436735 2.861070 2.456520 1.354481 7 H 4.601822 3.440309 2.163722 2.800633 4.235183 8 H 1.090217 2.137183 3.457924 3.935966 3.391464 9 H 2.134781 1.089201 2.182880 3.467267 3.909947 10 C 3.696899 2.460601 1.374134 2.470632 3.769343 11 C 4.213901 3.758581 2.460107 1.372952 2.457157 12 H 3.431797 3.911285 3.473084 2.181856 1.090646 13 H 2.180582 3.397169 3.947693 3.456080 2.138639 14 H 4.856522 4.626388 3.447402 2.153464 2.709154 15 O 4.752268 4.107151 2.945782 2.579258 3.587112 16 S 4.810645 3.875558 2.878868 3.226789 4.364353 17 O 6.022311 4.928387 3.919302 4.425892 5.688770 18 H 4.926692 4.222106 2.782681 2.172445 3.455251 19 H 4.049450 2.702689 2.149350 3.460837 4.641463 6 7 8 9 10 6 C 0.000000 7 H 4.935236 0.000000 8 H 2.179237 5.552374 0.000000 9 H 3.436962 3.693797 2.491485 0.000000 10 C 4.229719 1.085545 4.593850 2.664072 0.000000 11 C 3.694131 2.715554 5.302756 4.630446 2.879094 12 H 2.135100 4.943262 4.304596 5.000351 4.639862 13 H 1.087576 6.016481 2.464104 4.306752 5.315642 14 H 4.050815 3.745503 5.919335 5.569955 3.944544 15 O 4.535157 2.891310 5.753765 4.753218 2.880238 16 S 5.024540 2.505236 5.707928 4.199921 2.316008 17 O 6.360601 2.771801 6.880948 5.031160 2.917026 18 H 4.615280 2.127097 6.010051 4.925743 2.685946 19 H 4.872713 1.791757 4.767513 2.449063 1.082754 11 12 13 14 15 11 C 0.000000 12 H 2.660730 0.000000 13 H 4.591650 2.495484 0.000000 14 H 1.084000 2.462923 4.772820 0.000000 15 O 2.050568 3.927676 5.441794 2.459309 0.000000 16 S 3.077649 4.969642 6.008178 3.770214 1.456286 17 O 4.093316 6.286924 7.375756 4.789680 2.595269 18 H 1.084085 3.714927 5.569209 1.812671 2.208885 19 H 3.958997 5.586924 5.932620 5.018464 3.710740 16 17 18 19 16 S 0.000000 17 O 1.429603 0.000000 18 H 2.965218 3.630593 0.000000 19 H 2.779021 3.050480 3.716603 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 2.728810 -1.128348 -0.444772 2 6 0 1.568209 -1.552833 0.109978 3 6 0 0.580681 -0.612049 0.632131 4 6 0 0.878185 0.808503 0.518200 5 6 0 2.129134 1.202149 -0.118932 6 6 0 3.019382 0.284320 -0.565774 7 1 0 -1.254350 -0.503108 1.773398 8 1 0 3.474021 -1.832229 -0.815966 9 1 0 1.339690 -2.613577 0.204634 10 6 0 -0.643374 -1.058538 1.068690 11 6 0 -0.065497 1.752621 0.839295 12 1 0 2.323880 2.271386 -0.210110 13 1 0 3.962250 0.574055 -1.023896 14 1 0 0.038940 2.791479 0.547879 15 8 0 -1.428351 1.170421 -0.577921 16 16 0 -1.983949 -0.175521 -0.600750 17 8 0 -3.263112 -0.610465 -0.133491 18 1 0 -0.886970 1.577199 1.524604 19 1 0 -0.895752 -2.111467 1.069848 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0434177 0.6919005 0.5924891 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 337.7760039672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Xylylene-SO2 Diels Alder TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005013 -0.001443 0.002372 Ang= 0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.383077234289E-02 A.U. after 16 cycles NFock= 15 Conv=0.50D-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 0.000737483 0.000784456 -0.000331611 2 6 -0.000921327 0.000148668 0.000774380 3 6 0.002745834 0.000580918 -0.000955740 4 6 0.002004635 -0.001582338 -0.001251131 5 6 -0.000874606 0.000376415 0.000718395 6 6 0.000296229 -0.001077565 -0.000160645 7 1 0.000165852 -0.000039232 0.000543271 8 1 -0.000023619 0.000000087 -0.000024033 9 1 0.000007646 -0.000017907 -0.000021732 10 6 -0.003190688 -0.000006474 -0.000606095 11 6 -0.003438604 0.000335926 -0.001741286 12 1 0.000012174 0.000001124 -0.000003230 13 1 -0.000000213 0.000012682 -0.000036364 14 1 0.000104061 0.000141228 0.000134540 15 8 0.002395320 0.003601669 0.002234097 16 16 0.000262823 -0.003046904 0.000198650 17 8 -0.000324927 -0.000081310 0.000129649 18 1 0.000015871 0.000096882 0.000210831 19 1 0.000026056 -0.000228325 0.000188055 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601669 RMS 0.001196289 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 0.003459272 RMS 0.000855029 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 --- -0.09723 0.00829 0.00918 0.01082 0.01166 Eigenvalues --- 0.01503 0.01942 0.02262 0.02300 0.02471 Eigenvalues --- 0.02707 0.02788 0.03044 0.03341 0.04660 Eigenvalues --- 0.05564 0.06438 0.07681 0.08156 0.09291 Eigenvalues --- 0.10233 0.10934 0.10962 0.11153 0.11540 Eigenvalues --- 0.13145 0.14842 0.14956 0.15226 0.16586 Eigenvalues --- 0.23098 0.25746 0.25865 0.26253 0.26492 Eigenvalues --- 0.26632 0.27328 0.27519 0.28055 0.28432 Eigenvalues --- 0.33344 0.41185 0.41739 0.44136 0.46980 Eigenvalues --- 0.50227 0.62289 0.63377 0.66776 0.71024 Eigenvalues --- 1.19879 Eigenvectors required to have negative eigenvalues: R16 D19 R18 D17 R7 1 -0.74869 -0.26219 0.23869 -0.22987 0.18616 R9 A29 D27 R6 D30 1 0.16046 -0.15831 0.15292 -0.13915 0.11978 RFO step: Lambda0=3.222034936D-04 Lambda=-1.57949716D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01581229 RMS(Int)= 0.00016451 Iteration 2 RMS(Cart)= 0.00025995 RMS(Int)= 0.00001941 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55981 0.00079 0.00000 -0.00026 -0.00027 2.55955 R2 2.73502 -0.00043 0.00000 0.00091 0.00091 2.73593 R3 2.06021 -0.00001 0.00000 -0.00006 -0.00006 2.06015 R4 2.75986 -0.00065 0.00000 0.00069 0.00069 2.76055 R5 2.05829 0.00001 0.00000 0.00005 0.00005 2.05835 R6 2.75113 -0.00070 0.00000 0.00526 0.00526 2.75639 R7 2.59674 0.00280 0.00000 -0.00291 -0.00291 2.59382 R8 2.75522 -0.00070 0.00000 0.00095 0.00096 2.75618 R9 2.59450 0.00167 0.00000 -0.00330 -0.00330 2.59120 R10 2.55960 0.00075 0.00000 -0.00026 -0.00026 2.55934 R11 2.06102 0.00000 0.00000 -0.00004 -0.00004 2.06098 R12 2.05522 0.00002 0.00000 0.00014 0.00014 2.05536 R13 2.05138 0.00024 0.00000 -0.00070 -0.00070 2.05069 R14 2.04611 0.00021 0.00000 -0.00031 -0.00031 2.04580 R15 2.04846 0.00011 0.00000 -0.00036 -0.00036 2.04810 R16 3.87501 -0.00346 0.00000 0.03725 0.03725 3.91227 R17 2.04862 0.00010 0.00000 -0.00031 -0.00031 2.04831 R18 2.75198 0.00291 0.00000 -0.00246 -0.00246 2.74952 R19 2.70156 0.00036 0.00000 -0.00248 -0.00248 2.69908 A1 2.10845 -0.00003 0.00000 0.00042 0.00041 2.10886 A2 2.12089 0.00001 0.00000 0.00003 0.00003 2.12092 A3 2.05385 0.00002 0.00000 -0.00045 -0.00045 2.05340 A4 2.12222 -0.00021 0.00000 0.00006 0.00006 2.12227 A5 2.11827 0.00009 0.00000 0.00016 0.00016 2.11842 A6 2.04250 0.00012 0.00000 -0.00019 -0.00019 2.04231 A7 2.05150 0.00014 0.00000 -0.00041 -0.00040 2.05109 A8 2.10204 0.00075 0.00000 0.00141 0.00140 2.10344 A9 2.12227 -0.00091 0.00000 -0.00056 -0.00056 2.12171 A10 2.06346 0.00049 0.00000 -0.00067 -0.00068 2.06279 A11 2.10857 -0.00194 0.00000 0.00117 0.00115 2.10973 A12 2.10165 0.00143 0.00000 0.00078 0.00076 2.10241 A13 2.12367 -0.00036 0.00000 -0.00011 -0.00010 2.12357 A14 2.04252 0.00019 0.00000 -0.00022 -0.00022 2.04230 A15 2.11692 0.00017 0.00000 0.00034 0.00034 2.11726 A16 2.09655 -0.00004 0.00000 0.00084 0.00083 2.09739 A17 2.05929 0.00003 0.00000 -0.00066 -0.00066 2.05863 A18 2.12734 0.00001 0.00000 -0.00017 -0.00017 2.12716 A19 2.14284 -0.00023 0.00000 0.00322 0.00314 2.14597 A20 2.12227 0.00001 0.00000 0.00332 0.00324 2.12551 A21 1.94516 0.00001 0.00000 0.00214 0.00205 1.94721 A22 2.12931 0.00056 0.00000 0.00172 0.00169 2.13100 A23 1.67091 -0.00230 0.00000 -0.00035 -0.00034 1.67056 A24 2.16205 -0.00041 0.00000 0.00230 0.00225 2.16430 A25 1.72170 0.00166 0.00000 0.00615 0.00614 1.72784 A26 1.98016 -0.00009 0.00000 -0.00202 -0.00203 1.97813 A27 1.45789 0.00037 0.00000 -0.01835 -0.01834 1.43955 A28 2.12564 -0.00274 0.00000 0.00028 0.00028 2.12592 A29 2.23627 -0.00010 0.00000 0.00779 0.00779 2.24406 D1 -0.02338 -0.00005 0.00000 0.00297 0.00297 -0.02041 D2 3.14044 -0.00015 0.00000 0.00151 0.00151 -3.14124 D3 3.11978 0.00005 0.00000 0.00234 0.00234 3.12212 D4 0.00042 -0.00005 0.00000 0.00088 0.00088 0.00130 D5 0.00330 0.00005 0.00000 0.00066 0.00066 0.00396 D6 -3.13532 0.00008 0.00000 -0.00013 -0.00013 -3.13545 D7 -3.13981 -0.00004 0.00000 0.00127 0.00127 -3.13853 D8 0.00476 -0.00001 0.00000 0.00048 0.00048 0.00523 D9 0.01545 -0.00007 0.00000 -0.00338 -0.00338 0.01207 D10 3.02891 -0.00031 0.00000 0.00039 0.00039 3.02929 D11 3.13573 0.00003 0.00000 -0.00197 -0.00197 3.13376 D12 -0.13399 -0.00021 0.00000 0.00179 0.00179 -0.13220 D13 0.01115 0.00018 0.00000 0.00032 0.00032 0.01148 D14 3.00566 0.00016 0.00000 0.01024 0.01024 3.01590 D15 -3.00073 0.00030 0.00000 -0.00364 -0.00363 -3.00436 D16 -0.00622 0.00028 0.00000 0.00628 0.00628 0.00005 D17 2.74274 -0.00035 0.00000 0.02441 0.02442 2.76717 D18 0.03660 0.00027 0.00000 -0.00082 -0.00083 0.03577 D19 -0.53227 -0.00052 0.00000 0.02835 0.02836 -0.50391 D20 3.04478 0.00010 0.00000 0.00312 0.00311 3.04789 D21 -0.03120 -0.00018 0.00000 0.00323 0.00323 -0.02797 D22 3.12282 -0.00015 0.00000 0.00196 0.00196 3.12478 D23 -3.02632 0.00013 0.00000 -0.00667 -0.00667 -3.03299 D24 0.12771 0.00017 0.00000 -0.00794 -0.00794 0.11977 D25 -2.88455 0.00055 0.00000 -0.01605 -0.01606 -2.90061 D26 -1.07043 0.00117 0.00000 -0.00843 -0.00842 -1.07886 D27 0.43136 0.00006 0.00000 -0.03066 -0.03067 0.40069 D28 0.10675 0.00045 0.00000 -0.00604 -0.00604 0.10070 D29 1.92086 0.00106 0.00000 0.00158 0.00159 1.92245 D30 -2.86053 -0.00005 0.00000 -0.02065 -0.02066 -2.88119 D31 0.02440 0.00006 0.00000 -0.00377 -0.00377 0.02062 D32 -3.12029 0.00002 0.00000 -0.00294 -0.00294 -3.12323 D33 -3.13015 0.00002 0.00000 -0.00245 -0.00245 -3.13261 D34 0.00835 -0.00001 0.00000 -0.00163 -0.00162 0.00672 D35 1.03793 -0.00068 0.00000 -0.02511 -0.02508 1.01284 D36 -3.08732 -0.00031 0.00000 -0.02206 -0.02204 -3.10936 D37 -1.11812 -0.00045 0.00000 -0.02662 -0.02666 -1.14479 D38 1.76632 -0.00002 0.00000 0.03307 0.03307 1.79939 Item Value Threshold Converged? Maximum Force 0.003459 0.000450 NO RMS Force 0.000855 0.000300 NO Maximum Displacement 0.086658 0.001800 NO RMS Displacement 0.015816 0.001200 NO Predicted change in Energy= 8.225757D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.743602 -1.106252 -0.443038 2 6 0 1.584756 -1.547006 0.102271 3 6 0 0.585449 -0.620516 0.628580 4 6 0 0.872599 0.806338 0.532626 5 6 0 2.125028 1.216584 -0.092167 6 6 0 3.023213 0.310501 -0.546619 7 1 0 -1.265856 -0.528723 1.745000 8 1 0 3.496374 -1.799341 -0.819156 9 1 0 1.365372 -2.610706 0.184931 10 6 0 -0.635165 -1.080653 1.055643 11 6 0 -0.074778 1.738981 0.868571 12 1 0 2.312890 2.288200 -0.168389 13 1 0 3.965650 0.612478 -0.997842 14 1 0 0.027604 2.784989 0.603955 15 8 0 -1.444112 1.171849 -0.576889 16 16 0 -1.969969 -0.183050 -0.645453 17 8 0 -3.247598 -0.664779 -0.226392 18 1 0 -0.909076 1.543646 1.532403 19 1 0 -0.881885 -2.134724 1.047412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354455 0.000000 3 C 2.458033 1.460821 0.000000 4 C 2.847906 2.496117 1.458620 0.000000 5 C 2.429261 2.822610 2.502941 1.458508 0.000000 6 C 1.447791 2.437324 2.861918 2.456779 1.354344 7 H 4.603998 3.444045 2.163828 2.797361 4.233128 8 H 1.090185 2.137050 3.458186 3.937140 3.391888 9 H 2.134770 1.089230 2.183109 3.469857 3.911778 10 C 3.696318 2.460580 1.372592 2.471363 3.770070 11 C 4.214134 3.760183 2.461853 1.371206 2.456636 12 H 3.432674 3.913086 3.475606 2.182149 1.090626 13 H 2.180651 3.397392 3.948579 3.456426 2.138477 14 H 4.859485 4.630615 3.450980 2.152711 2.709920 15 O 4.769131 4.126436 2.963925 2.594566 3.602182 16 S 4.807392 3.880147 2.888719 3.232174 4.362808 17 O 6.011348 4.923209 3.927491 4.440306 5.694089 18 H 4.926092 4.220972 2.781024 2.171991 3.457164 19 H 4.052574 2.706109 2.149725 3.463101 4.644505 6 7 8 9 10 6 C 0.000000 7 H 4.934767 0.000000 8 H 2.179355 5.555915 0.000000 9 H 3.437594 3.700247 2.491520 0.000000 10 C 4.229218 1.085177 4.593583 2.664837 0.000000 11 C 3.693354 2.707264 5.302949 4.632621 2.880861 12 H 2.135161 4.939994 4.304895 5.002191 4.640954 13 H 1.087649 6.016160 2.463537 4.306891 5.315167 14 H 4.052232 3.735734 5.922305 5.574831 3.947971 15 O 4.549706 2.883555 5.770188 4.772976 2.897123 16 S 5.018488 2.515856 5.702935 4.208035 2.341179 17 O 6.354272 2.798606 6.864383 5.023476 2.939620 18 H 4.615829 2.113576 6.009441 4.924169 2.681281 19 H 4.875433 1.792568 4.771343 2.453691 1.082592 11 12 13 14 15 11 C 0.000000 12 H 2.660429 0.000000 13 H 4.591031 2.495527 0.000000 14 H 1.083807 2.462894 4.774282 0.000000 15 O 2.070283 3.940581 5.454872 2.482451 0.000000 16 S 3.094870 4.967650 5.999051 3.789535 1.454984 17 O 4.128413 6.296227 7.365967 4.828801 2.597809 18 H 1.083920 3.718618 5.570653 1.811165 2.207625 19 H 3.960934 5.589904 5.935384 5.022689 3.726645 16 17 18 19 16 S 0.000000 17 O 1.428290 0.000000 18 H 2.974900 3.665949 0.000000 19 H 2.803347 3.062664 3.710305 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 2.722295 -1.134639 -0.451373 2 6 0 1.567579 -1.554763 0.118431 3 6 0 0.584498 -0.609747 0.642355 4 6 0 0.883144 0.812426 0.516630 5 6 0 2.129993 1.199757 -0.133437 6 6 0 3.013200 0.277370 -0.584432 7 1 0 -1.249415 -0.480782 1.783530 8 1 0 3.463184 -1.841321 -0.825787 9 1 0 1.339788 -2.614726 0.223358 10 6 0 -0.633878 -1.050784 1.095184 11 6 0 -0.050736 1.759712 0.849382 12 1 0 2.326432 2.268044 -0.231616 13 1 0 3.951654 0.562443 -1.054558 14 1 0 0.057255 2.799831 0.564553 15 8 0 -1.446098 1.179672 -0.565746 16 16 0 -1.985162 -0.171272 -0.602347 17 8 0 -3.260857 -0.633508 -0.156307 18 1 0 -0.876998 1.584045 1.528583 19 1 0 -0.890239 -2.102488 1.109465 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0216382 0.6906653 0.5919739 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 337.4305900189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Xylylene-SO2 Diels Alder TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001227 -0.000910 0.000107 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372948269580E-02 A.U. after 15 cycles NFock= 14 Conv=0.79D-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 0.000101505 0.000139832 -0.000041298 2 6 -0.000131185 0.000060322 0.000194087 3 6 0.000377523 0.000264677 -0.000250535 4 6 0.000457921 -0.000358533 -0.000229027 5 6 -0.000136508 -0.000026562 0.000166912 6 6 0.000020080 -0.000194166 -0.000006954 7 1 0.000113329 -0.000026247 0.000212017 8 1 -0.000009342 0.000000967 -0.000002488 9 1 -0.000000281 -0.000000039 -0.000010065 10 6 -0.000735751 0.000020637 -0.000241960 11 6 -0.000828706 0.000045053 -0.000544434 12 1 -0.000001545 -0.000005153 -0.000011948 13 1 -0.000001223 0.000004233 -0.000003505 14 1 0.000057790 0.000034234 0.000003664 15 8 0.000307683 0.000528445 0.000660880 16 16 0.000332201 -0.000438297 -0.000172076 17 8 -0.000029058 -0.000023999 0.000105217 18 1 0.000075015 0.000026584 0.000143682 19 1 0.000030551 -0.000051986 0.000027832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000828706 RMS 0.000253986 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 0.000836878 RMS 0.000234399 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 --- -0.07970 0.00615 0.00875 0.00919 0.01158 Eigenvalues --- 0.01501 0.01892 0.02250 0.02292 0.02457 Eigenvalues --- 0.02676 0.02778 0.03044 0.03322 0.04619 Eigenvalues --- 0.05567 0.06440 0.07678 0.08137 0.09293 Eigenvalues --- 0.10232 0.10934 0.10962 0.11153 0.11540 Eigenvalues --- 0.13141 0.14841 0.14956 0.15226 0.16588 Eigenvalues --- 0.23105 0.25709 0.25854 0.26253 0.26480 Eigenvalues --- 0.26617 0.27328 0.27518 0.28055 0.28398 Eigenvalues --- 0.33366 0.41186 0.41740 0.44137 0.46984 Eigenvalues --- 0.50233 0.62289 0.63378 0.66778 0.71022 Eigenvalues --- 1.19962 Eigenvectors required to have negative eigenvalues: R16 D19 R18 D17 R7 1 -0.76411 -0.25228 0.23778 -0.21669 0.18158 A29 R9 R6 D27 D18 1 -0.15849 0.15720 -0.13804 0.13606 0.13108 RFO step: Lambda0=2.088591048D-05 Lambda=-1.40861039D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00643695 RMS(Int)= 0.00003926 Iteration 2 RMS(Cart)= 0.00007612 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55955 0.00010 0.00000 -0.00035 -0.00035 2.55920 R2 2.73593 -0.00009 0.00000 0.00035 0.00035 2.73628 R3 2.06015 -0.00001 0.00000 -0.00004 -0.00004 2.06011 R4 2.76055 -0.00016 0.00000 0.00044 0.00044 2.76099 R5 2.05835 0.00000 0.00000 0.00004 0.00004 2.05839 R6 2.75639 -0.00027 0.00000 0.00130 0.00130 2.75770 R7 2.59382 0.00054 0.00000 -0.00123 -0.00123 2.59259 R8 2.75618 -0.00019 0.00000 0.00035 0.00035 2.75653 R9 2.59120 0.00022 0.00000 -0.00114 -0.00114 2.59007 R10 2.55934 0.00009 0.00000 -0.00030 -0.00030 2.55904 R11 2.06098 0.00000 0.00000 0.00002 0.00002 2.06100 R12 2.05536 0.00000 0.00000 0.00004 0.00004 2.05540 R13 2.05069 0.00006 0.00000 -0.00015 -0.00015 2.05054 R14 2.04580 0.00004 0.00000 0.00003 0.00003 2.04584 R15 2.04810 0.00004 0.00000 -0.00003 -0.00003 2.04807 R16 3.91227 -0.00084 0.00000 0.01278 0.01278 3.92505 R17 2.04831 0.00003 0.00000 -0.00010 -0.00010 2.04822 R18 2.74952 0.00032 0.00000 -0.00196 -0.00196 2.74756 R19 2.69908 0.00006 0.00000 -0.00069 -0.00069 2.69839 A1 2.10886 -0.00001 0.00000 -0.00007 -0.00007 2.10879 A2 2.12092 0.00000 0.00000 0.00015 0.00015 2.12108 A3 2.05340 0.00001 0.00000 -0.00008 -0.00008 2.05332 A4 2.12227 -0.00004 0.00000 0.00019 0.00019 2.12247 A5 2.11842 0.00002 0.00000 0.00002 0.00002 2.11844 A6 2.04231 0.00002 0.00000 -0.00020 -0.00020 2.04211 A7 2.05109 0.00001 0.00000 -0.00011 -0.00011 2.05099 A8 2.10344 0.00014 0.00000 -0.00034 -0.00034 2.10310 A9 2.12171 -0.00015 0.00000 0.00073 0.00073 2.12244 A10 2.06279 0.00015 0.00000 -0.00046 -0.00046 2.06233 A11 2.10973 -0.00074 0.00000 0.00039 0.00039 2.11012 A12 2.10241 0.00058 0.00000 0.00054 0.00054 2.10295 A13 2.12357 -0.00010 0.00000 0.00024 0.00024 2.12381 A14 2.04230 0.00005 0.00000 -0.00024 -0.00024 2.04206 A15 2.11726 0.00004 0.00000 0.00000 0.00000 2.11727 A16 2.09739 -0.00001 0.00000 0.00020 0.00020 2.09759 A17 2.05863 0.00001 0.00000 -0.00019 -0.00019 2.05844 A18 2.12716 0.00000 0.00000 -0.00001 -0.00001 2.12715 A19 2.14597 -0.00010 0.00000 0.00060 0.00059 2.14657 A20 2.12551 -0.00002 0.00000 0.00074 0.00073 2.12624 A21 1.94721 0.00004 0.00000 0.00065 0.00064 1.94785 A22 2.13100 0.00028 0.00000 0.00007 0.00007 2.13106 A23 1.67056 -0.00082 0.00000 0.00112 0.00112 1.67168 A24 2.16430 -0.00027 0.00000 0.00033 0.00032 2.16462 A25 1.72784 0.00050 0.00000 0.00160 0.00160 1.72944 A26 1.97813 0.00001 0.00000 0.00001 0.00001 1.97814 A27 1.43955 0.00025 0.00000 -0.00557 -0.00557 1.43398 A28 2.12592 -0.00078 0.00000 0.00177 0.00177 2.12768 A29 2.24406 -0.00004 0.00000 0.00262 0.00262 2.24669 D1 -0.02041 -0.00001 0.00000 0.00042 0.00042 -0.01999 D2 -3.14124 -0.00003 0.00000 0.00003 0.00003 -3.14121 D3 3.12212 0.00001 0.00000 0.00030 0.00030 3.12243 D4 0.00130 -0.00001 0.00000 -0.00008 -0.00008 0.00121 D5 0.00396 0.00001 0.00000 0.00060 0.00060 0.00456 D6 -3.13545 0.00002 0.00000 0.00038 0.00038 -3.13507 D7 -3.13853 -0.00001 0.00000 0.00071 0.00071 -3.13783 D8 0.00523 0.00000 0.00000 0.00049 0.00049 0.00572 D9 0.01207 -0.00002 0.00000 -0.00149 -0.00149 0.01058 D10 3.02929 -0.00004 0.00000 0.00112 0.00112 3.03042 D11 3.13376 0.00000 0.00000 -0.00112 -0.00112 3.13265 D12 -0.13220 -0.00002 0.00000 0.00150 0.00150 -0.13071 D13 0.01148 0.00005 0.00000 0.00156 0.00156 0.01304 D14 3.01590 0.00004 0.00000 0.00551 0.00551 3.02141 D15 -3.00436 0.00005 0.00000 -0.00100 -0.00100 -3.00537 D16 0.00005 0.00004 0.00000 0.00295 0.00295 0.00300 D17 2.76717 -0.00019 0.00000 0.00433 0.00433 2.77149 D18 0.03577 0.00005 0.00000 -0.00186 -0.00187 0.03391 D19 -0.50391 -0.00021 0.00000 0.00698 0.00698 -0.49692 D20 3.04789 0.00004 0.00000 0.00079 0.00079 3.04868 D21 -0.02797 -0.00006 0.00000 -0.00063 -0.00063 -0.02860 D22 3.12478 -0.00005 0.00000 -0.00086 -0.00086 3.12392 D23 -3.03299 0.00006 0.00000 -0.00455 -0.00455 -3.03754 D24 0.11977 0.00006 0.00000 -0.00479 -0.00479 0.11498 D25 -2.90061 0.00018 0.00000 -0.00329 -0.00329 -2.90389 D26 -1.07886 0.00031 0.00000 -0.00058 -0.00058 -1.07944 D27 0.40069 0.00005 0.00000 -0.00655 -0.00655 0.39414 D28 0.10070 0.00013 0.00000 0.00068 0.00068 0.10138 D29 1.92245 0.00026 0.00000 0.00339 0.00339 1.92584 D30 -2.88119 0.00001 0.00000 -0.00258 -0.00258 -2.88377 D31 0.02062 0.00002 0.00000 -0.00046 -0.00046 0.02016 D32 -3.12323 0.00001 0.00000 -0.00024 -0.00024 -3.12347 D33 -3.13261 0.00002 0.00000 -0.00022 -0.00022 -3.13283 D34 0.00672 0.00001 0.00000 0.00001 0.00001 0.00673 D35 1.01284 -0.00044 0.00000 -0.01631 -0.01631 0.99653 D36 -3.10936 -0.00025 0.00000 -0.01559 -0.01559 -3.12495 D37 -1.14479 -0.00025 0.00000 -0.01636 -0.01636 -1.16115 D38 1.79939 -0.00019 0.00000 0.01599 0.01599 1.81539 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.033579 0.001800 NO RMS Displacement 0.006437 0.001200 NO Predicted change in Energy= 3.394023D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.742475 -1.107155 -0.443195 2 6 0 1.584225 -1.546971 0.103680 3 6 0 0.584933 -0.619698 0.629282 4 6 0 0.872801 0.807650 0.532360 5 6 0 2.124919 1.216444 -0.094434 6 6 0 3.022085 0.309627 -0.548955 7 1 0 -1.266439 -0.525598 1.744788 8 1 0 3.494966 -1.800704 -0.818963 9 1 0 1.364794 -2.610552 0.188043 10 6 0 -0.634059 -1.079791 1.058928 11 6 0 -0.071352 1.740858 0.873323 12 1 0 2.313044 2.287916 -0.172172 13 1 0 3.964044 0.610766 -1.001788 14 1 0 0.032214 2.787335 0.611095 15 8 0 -1.454280 1.176241 -0.569884 16 16 0 -1.969234 -0.181010 -0.651435 17 8 0 -3.244143 -0.678708 -0.244161 18 1 0 -0.905768 1.544976 1.536763 19 1 0 -0.881128 -2.133809 1.052172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354272 0.000000 3 C 2.458212 1.461053 0.000000 4 C 2.848485 2.496824 1.459310 0.000000 5 C 2.429428 2.822776 2.503347 1.458693 0.000000 6 C 1.447977 2.437279 2.862097 2.456968 1.354184 7 H 4.604006 3.444230 2.163512 2.797120 4.233056 8 H 1.090163 2.136957 3.458393 3.937682 3.391925 9 H 2.134636 1.089253 2.183203 3.470551 3.911967 10 C 3.695687 2.459988 1.371941 2.471909 3.770266 11 C 4.214501 3.760732 2.462213 1.370605 2.456659 12 H 3.432837 3.913264 3.476049 2.182167 1.090636 13 H 2.180714 3.397268 3.948776 3.456611 2.138345 14 H 4.860462 4.631676 3.451624 2.152194 2.710145 15 O 4.779403 4.135466 2.970149 2.601174 3.610863 16 S 4.806382 3.881124 2.890753 3.233571 4.361791 17 O 6.005229 4.918131 3.927876 4.445388 5.695687 18 H 4.925820 4.220655 2.780562 2.171585 3.457427 19 H 4.052238 2.705916 2.149582 3.463907 4.644914 6 7 8 9 10 6 C 0.000000 7 H 4.934602 0.000000 8 H 2.179453 5.556051 0.000000 9 H 3.437619 3.700524 2.491495 0.000000 10 C 4.228849 1.085098 4.592934 2.664036 0.000000 11 C 3.693325 2.706383 5.303313 4.633239 2.882213 12 H 2.135025 4.939970 4.304892 5.002392 4.641387 13 H 1.087672 6.016059 2.463463 4.306819 5.314799 14 H 4.052664 3.734607 5.923329 5.576014 3.949575 15 O 4.559528 2.879105 5.780941 4.781363 2.900944 16 S 5.016423 2.520823 5.701663 4.209886 2.348583 17 O 6.351009 2.809034 6.856009 5.016086 2.944732 18 H 4.615662 2.112021 6.009116 4.923709 2.681707 19 H 4.875352 1.792909 4.770986 2.453195 1.082609 11 12 13 14 15 11 C 0.000000 12 H 2.660391 0.000000 13 H 4.591032 2.495375 0.000000 14 H 1.083791 2.462745 4.774739 0.000000 15 O 2.077048 3.948003 5.464846 2.489980 0.000000 16 S 3.101681 4.966206 5.996120 3.796163 1.453946 17 O 4.143630 6.299871 7.361705 4.845558 2.598181 18 H 1.083869 3.719297 5.570643 1.811113 2.207894 19 H 3.962420 5.590475 5.935245 5.024580 3.730416 16 17 18 19 16 S 0.000000 17 O 1.427924 0.000000 18 H 2.982985 3.685710 0.000000 19 H 2.810636 3.062946 3.710646 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 2.719976 -1.138252 -0.451692 2 6 0 1.566596 -1.555168 0.122717 3 6 0 0.585064 -0.607379 0.645180 4 6 0 0.885149 0.814733 0.514293 5 6 0 2.130776 1.198062 -0.140884 6 6 0 3.011559 0.273199 -0.591065 7 1 0 -1.246850 -0.471957 1.788221 8 1 0 3.459467 -1.846842 -0.825201 9 1 0 1.338260 -2.614551 0.232464 10 6 0 -0.631159 -1.046350 1.103798 11 6 0 -0.044211 1.764134 0.851169 12 1 0 2.327996 2.265782 -0.243666 13 1 0 3.948878 0.555565 -1.065124 14 1 0 0.065211 2.803949 0.565837 15 8 0 -1.455930 1.184091 -0.557635 16 16 0 -1.985295 -0.169305 -0.602939 17 8 0 -3.258154 -0.645766 -0.165012 18 1 0 -0.869546 1.590216 1.531866 19 1 0 -0.888522 -2.097754 1.122706 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0139263 0.6903987 0.5916996 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 337.3163218949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Xylylene-SO2 Diels Alder TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000799 -0.000359 0.000050 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372679686524E-02 A.U. after 15 cycles NFock= 14 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 0.000013093 0.000008278 -0.000004098 2 6 -0.000012815 -0.000009532 0.000006504 3 6 -0.000021131 0.000021688 -0.000006828 4 6 0.000039620 -0.000023046 0.000038202 5 6 -0.000020928 -0.000000845 -0.000005460 6 6 0.000010601 -0.000012764 -0.000001485 7 1 0.000024726 -0.000005909 0.000017641 8 1 -0.000000427 0.000000407 0.000001152 9 1 -0.000000136 0.000000039 -0.000001565 10 6 -0.000106731 -0.000002170 0.000001311 11 6 -0.000042020 0.000006765 -0.000119688 12 1 0.000000068 -0.000000838 -0.000000729 13 1 0.000000803 0.000000081 0.000002080 14 1 0.000003331 0.000001925 0.000001313 15 8 -0.000021549 0.000101475 0.000125820 16 16 0.000054479 -0.000088993 -0.000113327 17 8 0.000060531 -0.000005932 0.000047943 18 1 0.000014726 -0.000003217 0.000023698 19 1 0.000003758 0.000012588 -0.000012484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125820 RMS 0.000040127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219623 RMS 0.000062481 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 --- -0.08013 0.00344 0.00857 0.00924 0.01159 Eigenvalues --- 0.01512 0.01897 0.02256 0.02291 0.02459 Eigenvalues --- 0.02668 0.02781 0.03044 0.03329 0.04634 Eigenvalues --- 0.05567 0.06439 0.07680 0.08120 0.09286 Eigenvalues --- 0.10231 0.10934 0.10962 0.11153 0.11540 Eigenvalues --- 0.13147 0.14843 0.14956 0.15225 0.16585 Eigenvalues --- 0.23083 0.25689 0.25848 0.26253 0.26458 Eigenvalues --- 0.26612 0.27329 0.27518 0.28055 0.28369 Eigenvalues --- 0.33300 0.41185 0.41739 0.44125 0.46956 Eigenvalues --- 0.50218 0.62289 0.63377 0.66772 0.71015 Eigenvalues --- 1.19928 Eigenvectors required to have negative eigenvalues: R16 D19 R18 D17 R7 1 0.75831 0.25193 -0.23916 0.22113 -0.18403 A29 R9 R6 D18 D27 1 0.15940 -0.15930 0.13961 -0.13007 -0.12825 RFO step: Lambda0=2.858220165D-07 Lambda=-2.38828404D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00378124 RMS(Int)= 0.00001497 Iteration 2 RMS(Cart)= 0.00003046 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55920 0.00003 0.00000 0.00000 0.00000 2.55921 R2 2.73628 0.00001 0.00000 0.00001 0.00001 2.73629 R3 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R4 2.76099 0.00000 0.00000 0.00004 0.00004 2.76103 R5 2.05839 0.00000 0.00000 0.00001 0.00001 2.05840 R6 2.75770 -0.00002 0.00000 0.00016 0.00016 2.75786 R7 2.59259 0.00007 0.00000 -0.00014 -0.00014 2.59245 R8 2.75653 -0.00002 0.00000 0.00000 0.00000 2.75653 R9 2.59007 -0.00005 0.00000 -0.00009 -0.00009 2.58997 R10 2.55904 0.00002 0.00000 0.00001 0.00001 2.55905 R11 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05541 R13 2.05054 -0.00001 0.00000 -0.00002 -0.00002 2.05052 R14 2.04584 -0.00001 0.00000 -0.00005 -0.00005 2.04579 R15 2.04807 0.00000 0.00000 -0.00001 -0.00001 2.04806 R16 3.92505 -0.00011 0.00000 0.00174 0.00174 3.92679 R17 2.04822 0.00000 0.00000 0.00008 0.00008 2.04830 R18 2.74756 0.00005 0.00000 0.00016 0.00016 2.74772 R19 2.69839 -0.00004 0.00000 -0.00020 -0.00020 2.69818 A1 2.10879 0.00001 0.00000 -0.00003 -0.00003 2.10876 A2 2.12108 -0.00001 0.00000 0.00003 0.00003 2.12110 A3 2.05332 0.00000 0.00000 0.00001 0.00001 2.05332 A4 2.12247 -0.00001 0.00000 -0.00002 -0.00002 2.12245 A5 2.11844 0.00001 0.00000 0.00003 0.00003 2.11847 A6 2.04211 0.00001 0.00000 -0.00001 -0.00001 2.04210 A7 2.05099 -0.00002 0.00000 0.00008 0.00008 2.05107 A8 2.10310 0.00005 0.00000 -0.00004 -0.00004 2.10307 A9 2.12244 -0.00003 0.00000 -0.00003 -0.00003 2.12241 A10 2.06233 0.00005 0.00000 -0.00015 -0.00016 2.06217 A11 2.11012 -0.00021 0.00000 0.00016 0.00016 2.11027 A12 2.10295 0.00016 0.00000 0.00008 0.00008 2.10303 A13 2.12381 -0.00003 0.00000 0.00007 0.00007 2.12388 A14 2.04206 0.00002 0.00000 -0.00004 -0.00004 2.04202 A15 2.11727 0.00002 0.00000 -0.00004 -0.00004 2.11723 A16 2.09759 0.00000 0.00000 0.00003 0.00003 2.09762 A17 2.05844 0.00000 0.00000 -0.00002 -0.00002 2.05842 A18 2.12715 0.00000 0.00000 -0.00001 -0.00001 2.12714 A19 2.14657 -0.00002 0.00000 0.00001 0.00001 2.14658 A20 2.12624 0.00000 0.00000 0.00025 0.00025 2.12649 A21 1.94785 0.00001 0.00000 0.00036 0.00036 1.94822 A22 2.13106 0.00012 0.00000 -0.00002 -0.00002 2.13105 A23 1.67168 -0.00021 0.00000 0.00149 0.00149 1.67317 A24 2.16462 -0.00012 0.00000 0.00007 0.00007 2.16470 A25 1.72944 0.00010 0.00000 0.00052 0.00052 1.72997 A26 1.97814 0.00000 0.00000 -0.00002 -0.00002 1.97812 A27 1.43398 0.00008 0.00000 -0.00243 -0.00243 1.43155 A28 2.12768 -0.00022 0.00000 0.00086 0.00086 2.12854 A29 2.24669 0.00002 0.00000 0.00066 0.00066 2.24735 D1 -0.01999 -0.00001 0.00000 0.00000 0.00000 -0.01999 D2 -3.14121 -0.00001 0.00000 -0.00010 -0.00010 -3.14131 D3 3.12243 0.00000 0.00000 0.00007 0.00007 3.12249 D4 0.00121 0.00000 0.00000 -0.00004 -0.00004 0.00118 D5 0.00456 0.00000 0.00000 0.00047 0.00047 0.00503 D6 -3.13507 0.00001 0.00000 0.00049 0.00049 -3.13459 D7 -3.13783 0.00000 0.00000 0.00041 0.00041 -3.13742 D8 0.00572 0.00000 0.00000 0.00042 0.00042 0.00615 D9 0.01058 0.00000 0.00000 -0.00096 -0.00096 0.00962 D10 3.03042 0.00000 0.00000 -0.00081 -0.00081 3.02961 D11 3.13265 0.00000 0.00000 -0.00086 -0.00086 3.13179 D12 -0.13071 -0.00001 0.00000 -0.00071 -0.00071 -0.13141 D13 0.01304 0.00001 0.00000 0.00142 0.00142 0.01446 D14 3.02141 0.00000 0.00000 0.00215 0.00215 3.02356 D15 -3.00537 0.00001 0.00000 0.00127 0.00127 -3.00410 D16 0.00300 0.00000 0.00000 0.00200 0.00200 0.00500 D17 2.77149 -0.00002 0.00000 0.00217 0.00217 2.77366 D18 0.03391 0.00000 0.00000 0.00015 0.00015 0.03406 D19 -0.49692 -0.00003 0.00000 0.00233 0.00233 -0.49459 D20 3.04868 -0.00001 0.00000 0.00031 0.00031 3.04899 D21 -0.02860 -0.00002 0.00000 -0.00102 -0.00102 -0.02961 D22 3.12392 -0.00001 0.00000 -0.00093 -0.00093 3.12299 D23 -3.03754 0.00002 0.00000 -0.00175 -0.00175 -3.03929 D24 0.11498 0.00003 0.00000 -0.00166 -0.00166 0.11332 D25 -2.90389 0.00004 0.00000 -0.00150 -0.00151 -2.90540 D26 -1.07944 0.00005 0.00000 0.00013 0.00013 -1.07931 D27 0.39414 0.00000 0.00000 -0.00180 -0.00180 0.39234 D28 0.10138 0.00002 0.00000 -0.00078 -0.00078 0.10060 D29 1.92584 0.00003 0.00000 0.00086 0.00086 1.92670 D30 -2.88377 -0.00002 0.00000 -0.00108 -0.00108 -2.88484 D31 0.02016 0.00001 0.00000 0.00006 0.00006 0.02022 D32 -3.12347 0.00001 0.00000 0.00004 0.00004 -3.12343 D33 -3.13283 0.00001 0.00000 -0.00003 -0.00003 -3.13286 D34 0.00673 0.00000 0.00000 -0.00004 -0.00004 0.00668 D35 0.99653 -0.00020 0.00000 -0.01096 -0.01096 0.98556 D36 -3.12495 -0.00011 0.00000 -0.01047 -0.01047 -3.13542 D37 -1.16115 -0.00010 0.00000 -0.01082 -0.01082 -1.17196 D38 1.81539 -0.00014 0.00000 0.00977 0.00977 1.82516 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.018533 0.001800 NO RMS Displacement 0.003781 0.001200 NO Predicted change in Energy=-1.051243D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.741741 -1.107673 -0.443228 2 6 0 1.583853 -1.547048 0.104768 3 6 0 0.584796 -0.619312 0.630055 4 6 0 0.872972 0.808032 0.532708 5 6 0 2.124401 1.216225 -0.095852 6 6 0 3.021133 0.309043 -0.550521 7 1 0 -1.267280 -0.523495 1.744107 8 1 0 3.494052 -1.801502 -0.818826 9 1 0 1.364488 -2.610558 0.190231 10 6 0 -0.634180 -1.078970 1.059968 11 6 0 -0.069972 1.741645 0.875702 12 1 0 2.312442 2.287634 -0.174731 13 1 0 3.962592 0.609837 -1.004627 14 1 0 0.034239 2.788316 0.614519 15 8 0 -1.458848 1.179602 -0.564120 16 16 0 -1.966664 -0.179886 -0.654264 17 8 0 -3.239976 -0.686940 -0.253968 18 1 0 -0.904059 1.545741 1.539621 19 1 0 -0.881635 -2.132877 1.053905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354273 0.000000 3 C 2.458219 1.461073 0.000000 4 C 2.848626 2.496975 1.459395 0.000000 5 C 2.429461 2.822786 2.503302 1.458692 0.000000 6 C 1.447983 2.437263 2.862052 2.457024 1.354191 7 H 4.604123 3.444424 2.163442 2.796629 4.232679 8 H 1.090158 2.136968 3.458410 3.937813 3.391949 9 H 2.134657 1.089256 2.183214 3.470682 3.911979 10 C 3.695573 2.459913 1.371864 2.471899 3.770094 11 C 4.214726 3.760981 2.462353 1.370555 2.456675 12 H 3.432856 3.913279 3.476030 2.182148 1.090642 13 H 2.180707 3.397250 3.948734 3.456650 2.138347 14 H 4.860877 4.632119 3.451853 2.152137 2.710142 15 O 4.784473 4.140055 2.972983 2.603551 3.613902 16 S 4.803582 3.879617 2.890072 3.232401 4.358642 17 O 5.999480 4.913023 3.926188 4.446362 5.694170 18 H 4.925865 4.220646 2.780550 2.171619 3.457589 19 H 4.052320 2.706046 2.149638 3.463991 4.644854 6 7 8 9 10 6 C 0.000000 7 H 4.934463 0.000000 8 H 2.179459 5.556277 0.000000 9 H 3.437623 3.700888 2.491548 0.000000 10 C 4.228660 1.085088 4.592844 2.663997 0.000000 11 C 3.693425 2.705279 5.303544 4.633489 2.882387 12 H 2.135014 4.939514 4.304892 5.002410 4.641238 13 H 1.087674 6.015941 2.463455 4.306829 5.314596 14 H 4.052857 3.733365 5.923784 5.576507 3.949824 15 O 4.563802 2.874917 5.786456 4.785978 2.901532 16 S 5.012777 2.521783 5.698784 4.209265 2.349991 17 O 6.346763 2.812570 6.848974 5.009861 2.944535 18 H 4.615761 2.110801 6.009134 4.923615 2.681792 19 H 4.875320 1.793101 4.771117 2.453402 1.082585 11 12 13 14 15 11 C 0.000000 12 H 2.660340 0.000000 13 H 4.591100 2.495341 0.000000 14 H 1.083788 2.462480 4.774868 0.000000 15 O 2.077969 3.949935 5.469066 2.491277 0.000000 16 S 3.103307 4.962797 5.991868 3.797847 1.454032 17 O 4.150073 6.299501 7.356772 4.853056 2.598574 18 H 1.083914 3.719582 5.570763 1.811135 2.206259 19 H 3.962635 5.590402 5.935197 5.024940 3.731447 16 17 18 19 16 S 0.000000 17 O 1.427818 0.000000 18 H 2.986645 3.695719 0.000000 19 H 2.812348 3.059908 3.710614 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 2.718242 -1.140146 -0.451215 2 6 0 1.565544 -1.555332 0.125816 3 6 0 0.584916 -0.605956 0.647149 4 6 0 0.885631 0.815836 0.513327 5 6 0 2.130165 1.197107 -0.145120 6 6 0 3.009900 0.270893 -0.594594 7 1 0 -1.246827 -0.466455 1.789837 8 1 0 3.457065 -1.849833 -0.823949 9 1 0 1.337058 -2.614373 0.238529 10 6 0 -0.631076 -1.043384 1.107621 11 6 0 -0.041948 1.766494 0.851362 12 1 0 2.327526 2.264514 -0.250900 13 1 0 3.946428 0.551847 -1.071053 14 1 0 0.068240 2.806027 0.565310 15 8 0 -1.460741 1.187324 -0.552043 16 16 0 -1.983576 -0.168482 -0.603445 17 8 0 -3.254872 -0.653380 -0.170613 18 1 0 -0.866497 1.593904 1.533418 19 1 0 -0.889113 -2.094547 1.129103 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0099037 0.6908661 0.5919494 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 337.2989143266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Xylylene-SO2 Diels Alder TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000479 -0.000087 -0.000014 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372749366051E-02 A.U. after 15 cycles NFock= 14 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 -0.000037543 -0.000041846 0.000016052 2 6 0.000054965 -0.000014322 -0.000028736 3 6 -0.000170577 -0.000065122 0.000052020 4 6 -0.000087563 0.000109639 0.000077372 5 6 0.000047201 -0.000003262 -0.000029823 6 6 -0.000013647 0.000056283 0.000004795 7 1 0.000009469 -0.000025309 -0.000001438 8 1 0.000000288 -0.000000905 0.000001507 9 1 0.000000406 0.000000603 -0.000000829 10 6 0.000106191 0.000041761 -0.000006113 11 6 0.000127889 -0.000040239 0.000013375 12 1 0.000001963 -0.000000575 0.000001608 13 1 0.000000578 0.000000534 0.000004147 14 1 -0.000023741 -0.000010111 -0.000021860 15 8 -0.000088952 -0.000203132 -0.000081941 16 16 0.000002322 0.000184316 -0.000027005 17 8 0.000049328 0.000004533 0.000023506 18 1 0.000027984 -0.000010162 0.000020623 19 1 -0.000006561 0.000017314 -0.000017261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203132 RMS 0.000059878 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 0.000194391 RMS 0.000034708 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 --- -0.08983 0.00596 0.00856 0.00943 0.01162 Eigenvalues --- 0.01564 0.01927 0.02267 0.02298 0.02467 Eigenvalues --- 0.02678 0.02784 0.03045 0.03336 0.04682 Eigenvalues --- 0.05556 0.06439 0.07689 0.08128 0.09255 Eigenvalues --- 0.10231 0.10934 0.10962 0.11153 0.11539 Eigenvalues --- 0.13125 0.14839 0.14956 0.15225 0.16583 Eigenvalues --- 0.23052 0.25721 0.25853 0.26253 0.26457 Eigenvalues --- 0.26621 0.27329 0.27519 0.28055 0.28383 Eigenvalues --- 0.33204 0.41193 0.41738 0.44109 0.46945 Eigenvalues --- 0.50201 0.62289 0.63368 0.66774 0.71011 Eigenvalues --- 1.19897 Eigenvectors required to have negative eigenvalues: R16 D19 R18 D17 R7 1 -0.74747 -0.26143 0.24397 -0.23233 0.18766 A29 R9 R6 D27 D18 1 -0.16236 0.16161 -0.14047 0.13648 0.12319 RFO step: Lambda0=3.876887799D-07 Lambda=-8.49972388D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00142423 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55921 -0.00003 0.00000 -0.00003 -0.00003 2.55918 R2 2.73629 0.00004 0.00000 0.00003 0.00003 2.73632 R3 2.06010 0.00000 0.00000 0.00001 0.00001 2.06011 R4 2.76103 0.00004 0.00000 0.00006 0.00006 2.76108 R5 2.05840 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75786 0.00006 0.00000 -0.00005 -0.00005 2.75781 R7 2.59245 -0.00012 0.00000 -0.00002 -0.00002 2.59243 R8 2.75653 0.00003 0.00000 0.00004 0.00004 2.75656 R9 2.58997 -0.00013 0.00000 -0.00003 -0.00003 2.58994 R10 2.55905 -0.00003 0.00000 -0.00003 -0.00003 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05541 0.00000 0.00000 -0.00001 -0.00001 2.05540 R13 2.05052 -0.00002 0.00000 -0.00003 -0.00003 2.05049 R14 2.04579 -0.00002 0.00000 0.00002 0.00002 2.04581 R15 2.04806 -0.00001 0.00000 0.00000 0.00000 2.04806 R16 3.92679 0.00009 0.00000 -0.00087 -0.00087 3.92593 R17 2.04830 -0.00001 0.00000 -0.00001 -0.00001 2.04829 R18 2.74772 -0.00019 0.00000 -0.00020 -0.00020 2.74753 R19 2.69818 -0.00004 0.00000 0.00009 0.00009 2.69827 A1 2.10876 0.00001 0.00000 0.00002 0.00002 2.10878 A2 2.12110 -0.00001 0.00000 -0.00001 -0.00001 2.12109 A3 2.05332 -0.00001 0.00000 -0.00001 -0.00001 2.05332 A4 2.12245 0.00000 0.00000 0.00003 0.00003 2.12249 A5 2.11847 0.00000 0.00000 -0.00002 -0.00002 2.11845 A6 2.04210 0.00000 0.00000 -0.00002 -0.00002 2.04208 A7 2.05107 -0.00002 0.00000 -0.00008 -0.00008 2.05098 A8 2.10307 0.00000 0.00000 -0.00005 -0.00005 2.10301 A9 2.12241 0.00003 0.00000 0.00013 0.00013 2.12254 A10 2.06217 0.00001 0.00000 0.00007 0.00007 2.06224 A11 2.11027 0.00000 0.00000 -0.00007 -0.00007 2.11020 A12 2.10303 0.00000 0.00000 -0.00007 -0.00007 2.10296 A13 2.12388 0.00000 0.00000 -0.00001 -0.00001 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04203 A15 2.11723 0.00000 0.00000 0.00001 0.00001 2.11724 A16 2.09762 0.00000 0.00000 -0.00003 -0.00003 2.09759 A17 2.05842 0.00000 0.00000 0.00001 0.00001 2.05843 A18 2.12714 0.00000 0.00000 0.00002 0.00002 2.12716 A19 2.14658 0.00002 0.00000 0.00004 0.00004 2.14662 A20 2.12649 0.00000 0.00000 -0.00016 -0.00016 2.12633 A21 1.94822 -0.00001 0.00000 -0.00024 -0.00024 1.94797 A22 2.13105 0.00002 0.00000 0.00007 0.00007 2.13112 A23 1.67317 0.00001 0.00000 -0.00012 -0.00012 1.67305 A24 2.16470 -0.00003 0.00000 -0.00024 -0.00024 2.16446 A25 1.72997 -0.00003 0.00000 -0.00083 -0.00083 1.72914 A26 1.97812 0.00001 0.00000 0.00011 0.00011 1.97823 A27 1.43155 0.00002 0.00000 0.00128 0.00128 1.43283 A28 2.12854 0.00000 0.00000 -0.00024 -0.00024 2.12831 A29 2.24735 0.00001 0.00000 -0.00034 -0.00034 2.24700 D1 -0.01999 0.00000 0.00000 -0.00016 -0.00016 -0.02015 D2 -3.14131 0.00000 0.00000 -0.00006 -0.00006 -3.14136 D3 3.12249 0.00000 0.00000 -0.00017 -0.00017 3.12232 D4 0.00118 0.00000 0.00000 -0.00007 -0.00007 0.00110 D5 0.00503 0.00000 0.00000 -0.00015 -0.00015 0.00489 D6 -3.13459 0.00000 0.00000 -0.00015 -0.00015 -3.13474 D7 -3.13742 0.00000 0.00000 -0.00013 -0.00013 -3.13755 D8 0.00615 0.00000 0.00000 -0.00014 -0.00014 0.00601 D9 0.00962 0.00000 0.00000 0.00036 0.00036 0.00998 D10 3.02961 0.00000 0.00000 0.00026 0.00026 3.02987 D11 3.13179 0.00000 0.00000 0.00026 0.00026 3.13205 D12 -0.13141 0.00000 0.00000 0.00017 0.00017 -0.13124 D13 0.01446 0.00000 0.00000 -0.00027 -0.00027 0.01419 D14 3.02356 -0.00001 0.00000 -0.00078 -0.00078 3.02278 D15 -3.00410 0.00000 0.00000 -0.00016 -0.00016 -3.00425 D16 0.00500 -0.00001 0.00000 -0.00067 -0.00067 0.00434 D17 2.77366 -0.00001 0.00000 -0.00171 -0.00171 2.77195 D18 0.03406 -0.00002 0.00000 -0.00053 -0.00053 0.03352 D19 -0.49459 -0.00001 0.00000 -0.00183 -0.00183 -0.49641 D20 3.04899 -0.00002 0.00000 -0.00065 -0.00065 3.04834 D21 -0.02961 0.00000 0.00000 -0.00002 -0.00002 -0.02964 D22 3.12299 0.00000 0.00000 0.00010 0.00010 3.12309 D23 -3.03929 0.00001 0.00000 0.00049 0.00049 -3.03880 D24 0.11332 0.00001 0.00000 0.00061 0.00061 0.11392 D25 -2.90540 0.00002 0.00000 0.00151 0.00151 -2.90389 D26 -1.07931 -0.00001 0.00000 0.00044 0.00044 -1.07886 D27 0.39234 0.00002 0.00000 0.00191 0.00191 0.39424 D28 0.10060 0.00001 0.00000 0.00099 0.00099 0.10160 D29 1.92670 -0.00002 0.00000 -0.00007 -0.00007 1.92663 D30 -2.88484 0.00001 0.00000 0.00139 0.00139 -2.88345 D31 0.02022 0.00000 0.00000 0.00023 0.00023 0.02045 D32 -3.12343 0.00000 0.00000 0.00024 0.00024 -3.12318 D33 -3.13286 0.00000 0.00000 0.00011 0.00011 -3.13275 D34 0.00668 0.00000 0.00000 0.00012 0.00012 0.00680 D35 0.98556 -0.00002 0.00000 0.00276 0.00276 0.98833 D36 -3.13542 -0.00001 0.00000 0.00262 0.00262 -3.13280 D37 -1.17196 0.00001 0.00000 0.00295 0.00295 -1.16901 D38 1.82516 -0.00008 0.00000 -0.00375 -0.00375 1.82141 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.008280 0.001800 NO RMS Displacement 0.001424 0.001200 NO Predicted change in Energy=-2.311413D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.742024 -1.107519 -0.443017 2 6 0 1.583876 -1.546974 0.104328 3 6 0 0.584677 -0.619352 0.629628 4 6 0 0.872920 0.807969 0.532541 5 6 0 2.124618 1.216305 -0.095435 6 6 0 3.021576 0.309219 -0.549800 7 1 0 -1.266993 -0.524670 1.744458 8 1 0 3.494465 -1.801299 -0.818456 9 1 0 1.364404 -2.610497 0.189339 10 6 0 -0.634368 -1.079186 1.059123 11 6 0 -0.070401 1.741494 0.874669 12 1 0 2.312688 2.287729 -0.174011 13 1 0 3.963320 0.610074 -1.003265 14 1 0 0.033240 2.787961 0.612443 15 8 0 -1.457808 1.178723 -0.565622 16 16 0 -1.967508 -0.180112 -0.653260 17 8 0 -3.240791 -0.684689 -0.249587 18 1 0 -0.904052 1.545750 1.539175 19 1 0 -0.881790 -2.133109 1.052196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354257 0.000000 3 C 2.458256 1.461103 0.000000 4 C 2.848572 2.496915 1.459369 0.000000 5 C 2.429437 2.822767 2.503352 1.458711 0.000000 6 C 1.447998 2.437276 2.862127 2.457018 1.354174 7 H 4.604018 3.444211 2.163445 2.797123 4.233110 8 H 1.090161 2.136951 3.458440 3.937762 3.391928 9 H 2.134632 1.089255 2.183228 3.470628 3.911960 10 C 3.695572 2.459892 1.371855 2.471955 3.770184 11 C 4.214607 3.760862 2.462269 1.370539 2.456631 12 H 3.432842 3.913257 3.476058 2.182163 1.090639 13 H 2.180727 3.397259 3.948804 3.456651 2.138340 14 H 4.860687 4.631880 3.451690 2.152165 2.710176 15 O 4.783359 4.138853 2.972111 2.603021 3.613346 16 S 4.804579 3.880024 2.890049 3.232717 4.359661 17 O 6.000856 4.913879 3.925747 4.445489 5.694308 18 H 4.925728 4.220606 2.780514 2.171465 3.457358 19 H 4.052102 2.705831 2.149546 3.463956 4.644794 6 7 8 9 10 6 C 0.000000 7 H 4.934654 0.000000 8 H 2.179469 5.556059 0.000000 9 H 3.437628 3.700448 2.491508 0.000000 10 C 4.228739 1.085074 4.592822 2.663931 0.000000 11 C 3.693352 2.706264 5.303426 4.633376 2.882416 12 H 2.135003 4.940064 4.304887 5.002387 4.641323 13 H 1.087670 6.016128 2.463473 4.306825 5.314676 14 H 4.052792 3.734380 5.923585 5.576232 3.949690 15 O 4.563023 2.876531 5.785280 4.784667 2.901035 16 S 5.014091 2.521606 5.699884 4.209321 2.349011 17 O 6.347852 2.810285 6.850846 5.010910 2.943092 18 H 4.615559 2.111991 6.009003 4.923651 2.682064 19 H 4.875205 1.792953 4.770854 2.453123 1.082598 11 12 13 14 15 11 C 0.000000 12 H 2.660304 0.000000 13 H 4.591041 2.495350 0.000000 14 H 1.083788 2.462646 4.774854 0.000000 15 O 2.077511 3.949671 5.468412 2.490123 0.000000 16 S 3.102604 4.963869 5.993464 3.796638 1.453928 17 O 4.147491 6.299374 7.358237 4.849915 2.598308 18 H 1.083908 3.719269 5.570530 1.811198 2.207153 19 H 3.962627 5.590356 5.935071 5.024698 3.730598 16 17 18 19 16 S 0.000000 17 O 1.427865 0.000000 18 H 2.986019 3.692542 0.000000 19 H 2.810972 3.058994 3.711016 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 2.718895 -1.139565 -0.451067 2 6 0 1.565771 -1.555275 0.124698 3 6 0 0.584738 -0.606399 0.646262 4 6 0 0.885440 0.815479 0.513612 5 6 0 2.130438 1.197390 -0.143625 6 6 0 3.010640 0.271615 -0.593037 7 1 0 -1.246990 -0.468841 1.789215 8 1 0 3.458039 -1.848920 -0.823804 9 1 0 1.337229 -2.614423 0.236280 10 6 0 -0.631445 -1.044385 1.105666 11 6 0 -0.042732 1.765757 0.851023 12 1 0 2.327771 2.264897 -0.248428 13 1 0 3.947599 0.552998 -1.068387 14 1 0 0.066868 2.805242 0.564572 15 8 0 -1.459550 1.186505 -0.553664 16 16 0 -1.984078 -0.168594 -0.603493 17 8 0 -3.255364 -0.651306 -0.168039 18 1 0 -0.867046 1.592869 1.533279 19 1 0 -0.889375 -2.095619 1.125599 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114243 0.6907788 0.5918728 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 337.3106658882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Xylylene-SO2 Diels Alder TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000174 0.000042 0.000001 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372775705472E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-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 0.000000638 -0.000000588 0.000000238 2 6 -0.000001386 -0.000001748 -0.000005369 3 6 -0.000001907 -0.000004975 0.000004639 4 6 0.000005559 0.000001267 0.000010948 5 6 -0.000001571 0.000001416 -0.000005149 6 6 0.000000385 0.000000446 -0.000001629 7 1 0.000000286 0.000000563 -0.000001698 8 1 -0.000000029 0.000000168 -0.000000099 9 1 -0.000000043 -0.000000015 0.000000076 10 6 -0.000011073 0.000000533 0.000007449 11 6 -0.000003313 0.000004259 -0.000009824 12 1 0.000000669 -0.000000042 0.000001713 13 1 0.000000329 -0.000000183 0.000000509 14 1 -0.000005998 -0.000000578 0.000000489 15 8 0.000008145 0.000006296 0.000005691 16 16 -0.000007525 -0.000002131 -0.000021609 17 8 0.000016761 -0.000003170 0.000014565 18 1 0.000002015 -0.000004043 0.000001652 19 1 -0.000001943 0.000002525 -0.000002592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021609 RMS 0.000005663 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 0.000042107 RMS 0.000010703 Search for a saddle point. Step number 6 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 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08365 0.00507 0.00859 0.00966 0.01163 Eigenvalues --- 0.01628 0.01880 0.02244 0.02290 0.02447 Eigenvalues --- 0.02662 0.02765 0.03045 0.03305 0.04677 Eigenvalues --- 0.05521 0.06436 0.07695 0.08130 0.09195 Eigenvalues --- 0.10231 0.10934 0.10962 0.11153 0.11539 Eigenvalues --- 0.13041 0.14835 0.14956 0.15225 0.16584 Eigenvalues --- 0.23043 0.25716 0.25854 0.26253 0.26466 Eigenvalues --- 0.26616 0.27330 0.27518 0.28055 0.28394 Eigenvalues --- 0.33160 0.41193 0.41734 0.44111 0.46958 Eigenvalues --- 0.50205 0.62289 0.63362 0.66780 0.71014 Eigenvalues --- 1.19992 Eigenvectors required to have negative eigenvalues: R16 D19 R18 D17 R7 1 -0.74882 -0.26583 0.23815 -0.23559 0.18417 A29 R9 D27 R6 D18 1 -0.16344 0.15787 0.13763 -0.13760 0.12313 RFO step: Lambda0=1.947793621D-09 Lambda=-3.30906107D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016435 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 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 0.00001 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76108 0.00000 0.00000 0.00002 0.00002 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75781 0.00000 0.00000 0.00004 0.00004 2.75785 R7 2.59243 0.00001 0.00000 -0.00003 -0.00003 2.59240 R8 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R9 2.58994 -0.00001 0.00000 -0.00002 -0.00002 2.58993 R10 2.55902 0.00000 0.00000 0.00000 0.00000 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 2.05049 0.00000 0.00000 -0.00001 -0.00001 2.05049 R14 2.04581 0.00000 0.00000 -0.00001 -0.00001 2.04580 R15 2.04806 0.00000 0.00000 -0.00001 -0.00001 2.04805 R16 3.92593 -0.00001 0.00000 0.00010 0.00010 3.92602 R17 2.04829 0.00000 0.00000 0.00001 0.00001 2.04830 R18 2.74753 0.00000 0.00000 0.00000 0.00000 2.74753 R19 2.69827 -0.00001 0.00000 0.00000 0.00000 2.69827 A1 2.10878 0.00000 0.00000 0.00001 0.00001 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12249 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 -0.00001 -0.00001 2.04207 A7 2.05098 0.00000 0.00000 -0.00001 -0.00001 2.05098 A8 2.10301 0.00001 0.00000 0.00000 0.00000 2.10301 A9 2.12254 -0.00001 0.00000 0.00000 0.00000 2.12253 A10 2.06224 0.00001 0.00000 0.00000 0.00000 2.06224 A11 2.11020 -0.00004 0.00000 -0.00003 -0.00003 2.11017 A12 2.10296 0.00003 0.00000 0.00002 0.00002 2.10298 A13 2.12387 -0.00001 0.00000 0.00000 0.00000 2.12387 A14 2.04203 0.00000 0.00000 -0.00001 -0.00001 2.04202 A15 2.11724 0.00000 0.00000 0.00001 0.00001 2.11724 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 -0.00001 -0.00001 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14662 0.00000 0.00000 0.00002 0.00002 2.14664 A20 2.12633 0.00000 0.00000 0.00004 0.00004 2.12637 A21 1.94797 0.00000 0.00000 0.00000 0.00000 1.94798 A22 2.13112 0.00002 0.00000 0.00008 0.00008 2.13120 A23 1.67305 -0.00003 0.00000 0.00001 0.00001 1.67306 A24 2.16446 -0.00002 0.00000 -0.00007 -0.00007 2.16439 A25 1.72914 0.00001 0.00000 -0.00013 -0.00013 1.72901 A26 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A27 1.43283 0.00001 0.00000 0.00008 0.00008 1.43291 A28 2.12831 -0.00004 0.00000 -0.00008 -0.00008 2.12822 A29 2.24700 0.00001 0.00000 -0.00002 -0.00002 2.24699 D1 -0.02015 0.00000 0.00000 0.00000 0.00000 -0.02015 D2 -3.14136 0.00000 0.00000 0.00001 0.00001 -3.14136 D3 3.12232 0.00000 0.00000 0.00000 0.00000 3.12232 D4 0.00110 0.00000 0.00000 0.00001 0.00001 0.00111 D5 0.00489 0.00000 0.00000 -0.00004 -0.00004 0.00485 D6 -3.13474 0.00000 0.00000 -0.00005 -0.00005 -3.13479 D7 -3.13755 0.00000 0.00000 -0.00004 -0.00004 -3.13759 D8 0.00601 0.00000 0.00000 -0.00005 -0.00005 0.00596 D9 0.00998 0.00000 0.00000 0.00006 0.00006 0.01005 D10 3.02987 0.00000 0.00000 -0.00003 -0.00003 3.02984 D11 3.13205 0.00000 0.00000 0.00005 0.00005 3.13210 D12 -0.13124 0.00000 0.00000 -0.00004 -0.00004 -0.13129 D13 0.01419 0.00000 0.00000 -0.00009 -0.00009 0.01411 D14 3.02278 0.00000 0.00000 -0.00026 -0.00026 3.02252 D15 -3.00425 0.00000 0.00000 0.00001 0.00001 -3.00424 D16 0.00434 0.00000 0.00000 -0.00016 -0.00016 0.00417 D17 2.77195 0.00000 0.00000 0.00023 0.00023 2.77218 D18 0.03352 0.00000 0.00000 0.00003 0.00003 0.03355 D19 -0.49641 0.00000 0.00000 0.00013 0.00013 -0.49628 D20 3.04834 0.00000 0.00000 -0.00007 -0.00007 3.04827 D21 -0.02964 0.00000 0.00000 0.00005 0.00005 -0.02959 D22 3.12309 0.00000 0.00000 0.00008 0.00008 3.12317 D23 -3.03880 0.00001 0.00000 0.00023 0.00023 -3.03857 D24 0.11392 0.00001 0.00000 0.00026 0.00026 0.11418 D25 -2.90389 0.00001 0.00000 0.00012 0.00012 -2.90378 D26 -1.07886 0.00001 0.00000 -0.00001 -0.00001 -1.07888 D27 0.39424 0.00000 0.00000 0.00009 0.00009 0.39433 D28 0.10160 0.00000 0.00000 -0.00006 -0.00006 0.10153 D29 1.92663 0.00000 0.00000 -0.00019 -0.00019 1.92643 D30 -2.88345 -0.00001 0.00000 -0.00009 -0.00009 -2.88355 D31 0.02045 0.00000 0.00000 0.00001 0.00001 0.02046 D32 -3.12318 0.00000 0.00000 0.00002 0.00002 -3.12316 D33 -3.13275 0.00000 0.00000 -0.00002 -0.00002 -3.13277 D34 0.00680 0.00000 0.00000 -0.00001 -0.00001 0.00679 D35 0.98833 -0.00003 0.00000 0.00022 0.00022 0.98855 D36 -3.13280 -0.00001 0.00000 0.00028 0.00028 -3.13252 D37 -1.16901 -0.00001 0.00000 0.00030 0.00030 -1.16872 D38 1.82141 -0.00004 0.00000 -0.00074 -0.00074 1.82067 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000854 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-1.557141D-08 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(11,15) 2.0775 -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(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.824 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5297 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6463 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3783 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0025 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5128 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4937 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6124 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1579 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9058 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.491 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6886 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9994 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3088 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.183 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9395 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8775 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9922 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.8298 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6106 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1043 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.8588 -DE/DX = 0.0 ! ! A24 A(4,11,18) 124.0145 -DE/DX = 0.0 ! ! A25 A(14,11,15) 99.0723 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3443 -DE/DX = 0.0 ! ! A27 A(15,11,18) 82.0951 -DE/DX = 0.0 ! ! A28 A(11,15,16) 121.943 -DE/DX = 0.0 ! ! A29 A(15,16,17) 128.7438 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1545 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9869 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8957 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0632 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2799 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6076 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7683 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3442 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5721 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.599 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4533 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5197 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8132 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1925 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1309 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2484 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8211 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 1.9207 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.4425 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 174.6572 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6981 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9396 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.1103 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5274 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3807 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -61.8142 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 22.5884 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.8212 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 110.3877 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.2097 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1717 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9453 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4933 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3896 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) 56.6271 -DE/DX = 0.0 ! ! D36 D(14,11,15,16) -179.4963 -DE/DX = 0.0 ! ! D37 D(18,11,15,16) -66.9795 -DE/DX = 0.0 ! ! D38 D(11,15,16,17) 104.3589 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.742024 -1.107519 -0.443017 2 6 0 1.583876 -1.546974 0.104328 3 6 0 0.584677 -0.619352 0.629628 4 6 0 0.872920 0.807969 0.532541 5 6 0 2.124618 1.216305 -0.095435 6 6 0 3.021576 0.309219 -0.549800 7 1 0 -1.266993 -0.524670 1.744458 8 1 0 3.494465 -1.801299 -0.818456 9 1 0 1.364404 -2.610497 0.189339 10 6 0 -0.634368 -1.079186 1.059123 11 6 0 -0.070401 1.741494 0.874669 12 1 0 2.312688 2.287729 -0.174011 13 1 0 3.963320 0.610074 -1.003265 14 1 0 0.033240 2.787961 0.612443 15 8 0 -1.457808 1.178723 -0.565622 16 16 0 -1.967508 -0.180112 -0.653260 17 8 0 -3.240791 -0.684689 -0.249587 18 1 0 -0.904052 1.545750 1.539175 19 1 0 -0.881790 -2.133109 1.052196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354257 0.000000 3 C 2.458256 1.461103 0.000000 4 C 2.848572 2.496915 1.459369 0.000000 5 C 2.429437 2.822767 2.503352 1.458711 0.000000 6 C 1.447998 2.437276 2.862127 2.457018 1.354174 7 H 4.604018 3.444211 2.163445 2.797123 4.233110 8 H 1.090161 2.136951 3.458440 3.937762 3.391928 9 H 2.134632 1.089255 2.183228 3.470628 3.911960 10 C 3.695572 2.459892 1.371855 2.471955 3.770184 11 C 4.214607 3.760862 2.462269 1.370539 2.456631 12 H 3.432842 3.913257 3.476058 2.182163 1.090639 13 H 2.180727 3.397259 3.948804 3.456651 2.138340 14 H 4.860687 4.631880 3.451690 2.152165 2.710176 15 O 4.783359 4.138853 2.972111 2.603021 3.613346 16 S 4.804579 3.880024 2.890049 3.232717 4.359661 17 O 6.000856 4.913879 3.925747 4.445489 5.694308 18 H 4.925728 4.220606 2.780514 2.171465 3.457358 19 H 4.052102 2.705831 2.149546 3.463956 4.644794 6 7 8 9 10 6 C 0.000000 7 H 4.934654 0.000000 8 H 2.179469 5.556059 0.000000 9 H 3.437628 3.700448 2.491508 0.000000 10 C 4.228739 1.085074 4.592822 2.663931 0.000000 11 C 3.693352 2.706264 5.303426 4.633376 2.882416 12 H 2.135003 4.940064 4.304887 5.002387 4.641323 13 H 1.087670 6.016128 2.463473 4.306825 5.314676 14 H 4.052792 3.734380 5.923585 5.576232 3.949690 15 O 4.563023 2.876531 5.785280 4.784667 2.901035 16 S 5.014091 2.521606 5.699884 4.209321 2.349011 17 O 6.347852 2.810285 6.850846 5.010910 2.943092 18 H 4.615559 2.111991 6.009003 4.923651 2.682064 19 H 4.875205 1.792953 4.770854 2.453123 1.082598 11 12 13 14 15 11 C 0.000000 12 H 2.660304 0.000000 13 H 4.591041 2.495350 0.000000 14 H 1.083788 2.462646 4.774854 0.000000 15 O 2.077511 3.949671 5.468412 2.490123 0.000000 16 S 3.102604 4.963869 5.993464 3.796638 1.453928 17 O 4.147491 6.299374 7.358237 4.849915 2.598308 18 H 1.083908 3.719269 5.570530 1.811198 2.207153 19 H 3.962627 5.590356 5.935071 5.024698 3.730598 16 17 18 19 16 S 0.000000 17 O 1.427865 0.000000 18 H 2.986019 3.692542 0.000000 19 H 2.810972 3.058994 3.711016 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 2.718895 -1.139565 -0.451067 2 6 0 1.565771 -1.555275 0.124698 3 6 0 0.584738 -0.606399 0.646262 4 6 0 0.885440 0.815479 0.513612 5 6 0 2.130438 1.197390 -0.143625 6 6 0 3.010640 0.271615 -0.593037 7 1 0 -1.246990 -0.468841 1.789215 8 1 0 3.458039 -1.848920 -0.823804 9 1 0 1.337229 -2.614423 0.236280 10 6 0 -0.631445 -1.044385 1.105666 11 6 0 -0.042732 1.765757 0.851023 12 1 0 2.327771 2.264897 -0.248428 13 1 0 3.947599 0.552998 -1.068387 14 1 0 0.066868 2.805242 0.564572 15 8 0 -1.459550 1.186505 -0.553664 16 16 0 -1.984078 -0.168594 -0.603493 17 8 0 -3.255364 -0.651306 -0.168039 18 1 0 -0.867046 1.592869 1.533279 19 1 0 -0.889375 -2.095619 1.125599 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114243 0.6907788 0.5918728 ********************************************************************** 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 -1.08057 -1.01845 -0.99244 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71677 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56140 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42762 Alpha occ. eigenvalues -- -0.40142 -0.38039 -0.34387 -0.31283 Alpha virt. eigenvalues -- -0.03883 -0.01312 0.02281 0.03063 0.04075 Alpha virt. eigenvalues -- 0.08867 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 0.22268 0.23445 0.27923 0.28863 Alpha virt. eigenvalues -- 0.29453 0.29987 0.33108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055118 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259778 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795507 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142522 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069801 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221125 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.821433 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858725 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839416 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543449 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089175 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856677 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.845515 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852243 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638803 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.801843 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633151 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852403 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823316 Mulliken charges: 1 1 C -0.055118 2 C -0.259778 3 C 0.204493 4 C -0.142522 5 C -0.069801 6 C -0.221125 7 H 0.178567 8 H 0.141275 9 H 0.160584 10 C -0.543449 11 C -0.089175 12 H 0.143323 13 H 0.154485 14 H 0.147757 15 O -0.638803 16 S 1.198157 17 O -0.633151 18 H 0.147597 19 H 0.176684 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086156 2 C -0.099194 3 C 0.204493 4 C -0.142522 5 C 0.073523 6 C -0.066640 10 C -0.188198 11 C 0.206179 15 O -0.638803 16 S 1.198157 17 O -0.633151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8209 Y= 0.5583 Z= -0.3784 Tot= 2.9005 N-N= 3.373106658882D+02 E-N=-6.031381460898D+02 KE=-3.430464323118D+01 1|1| IMPERIAL COLLEGE-CHWS-109|FTS|RPM6|ZDO|C8H8O2S1|LCL114|21-Nov-201 6|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,2.7420239171,-1.1075194521,-0. 4430174807|C,1.5838764912,-1.5469737674,0.1043282486|C,0.5846769592,-0 .619352204,0.6296275891|C,0.8729201644,0.807969463,0.532541015|C,2.124 6177167,1.2163045761,-0.0954350326|C,3.0215762153,0.3092188128,-0.5497 997723|H,-1.2669926479,-0.5246703476,1.7444584368|H,3.4944645995,-1.80 12993598,-0.8184564047|H,1.364404228,-2.6104969862,0.1893391086|C,-0.6 343682652,-1.0791862558,1.0591228927|C,-0.0704013192,1.7414944628,0.87 46692609|H,2.3126883895,2.2877285764,-0.1740114487|H,3.9633199947,0.61 00740487,-1.0032649492|H,0.0332403085,2.7879611539,0.6124431044|O,-1.4 578084884,1.1787228231,-0.5656224935|S,-1.9675078558,-0.1801119979,-0. 653260412|O,-3.2407907959,-0.6846886591,-0.2495867374|H,-0.9040523478, 1.5457496883,1.5391746405|H,-0.881790264,-2.1331085753,1.0521964342||V ersion=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=4.342e-009|RMSF=5 .663e-006|Dipole=1.1098372,0.2338128,-0.1255419|PG=C01 [X(C8H8O2S1)]|| @ ABALONE: AN EXPRESSION OF DISBELIEF. Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 21 21:48:23 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Xylylene-SO2 Diels Alder TS Opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.7420239171,-1.1075194521,-0.4430174807 C,0,1.5838764912,-1.5469737674,0.1043282486 C,0,0.5846769592,-0.619352204,0.6296275891 C,0,0.8729201644,0.807969463,0.532541015 C,0,2.1246177167,1.2163045761,-0.0954350326 C,0,3.0215762153,0.3092188128,-0.5497997723 H,0,-1.2669926479,-0.5246703476,1.7444584368 H,0,3.4944645995,-1.8012993598,-0.8184564047 H,0,1.364404228,-2.6104969862,0.1893391086 C,0,-0.6343682652,-1.0791862558,1.0591228927 C,0,-0.0704013192,1.7414944628,0.8746692609 H,0,2.3126883895,2.2877285764,-0.1740114487 H,0,3.9633199947,0.6100740487,-1.0032649492 H,0,0.0332403085,2.7879611539,0.6124431044 O,0,-1.4578084884,1.1787228231,-0.5656224935 S,0,-1.9675078558,-0.1801119979,-0.653260412 O,0,-3.2407907959,-0.6846886591,-0.2495867374 H,0,-0.9040523478,1.5457496883,1.5391746405 H,0,-0.881790264,-2.1331085753,1.0521964342 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(11,15) 2.0775 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(16,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.824 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5297 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6463 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6094 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3783 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0025 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5128 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4937 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6124 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1579 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9058 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.491 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6886 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9994 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3088 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.183 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9395 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8775 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.9922 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.8298 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.6106 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.1043 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 95.8588 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 124.0145 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 99.0723 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3443 calculate D2E/DX2 analytically ! ! A27 A(15,11,18) 82.0951 calculate D2E/DX2 analytically ! ! A28 A(11,15,16) 121.943 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 128.7438 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1545 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9869 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8957 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0632 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2799 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6076 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7683 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3442 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5721 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.599 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4533 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.5197 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8132 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.1925 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1309 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2484 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 158.8211 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 1.9207 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -28.4425 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 174.6572 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.6981 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.9396 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.1103 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.5274 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.3807 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -61.8142 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 22.5884 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.8212 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 110.3877 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -165.2097 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1717 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9453 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.4933 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.3896 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) 56.6271 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,16) -179.4963 calculate D2E/DX2 analytically ! ! D37 D(18,11,15,16) -66.9795 calculate D2E/DX2 analytically ! ! D38 D(11,15,16,17) 104.3589 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 2.742024 -1.107519 -0.443017 2 6 0 1.583876 -1.546974 0.104328 3 6 0 0.584677 -0.619352 0.629628 4 6 0 0.872920 0.807969 0.532541 5 6 0 2.124618 1.216305 -0.095435 6 6 0 3.021576 0.309219 -0.549800 7 1 0 -1.266993 -0.524670 1.744458 8 1 0 3.494465 -1.801299 -0.818456 9 1 0 1.364404 -2.610497 0.189339 10 6 0 -0.634368 -1.079186 1.059123 11 6 0 -0.070401 1.741494 0.874669 12 1 0 2.312688 2.287729 -0.174011 13 1 0 3.963320 0.610074 -1.003265 14 1 0 0.033240 2.787961 0.612443 15 8 0 -1.457808 1.178723 -0.565622 16 16 0 -1.967508 -0.180112 -0.653260 17 8 0 -3.240791 -0.684689 -0.249587 18 1 0 -0.904052 1.545750 1.539175 19 1 0 -0.881790 -2.133109 1.052196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354257 0.000000 3 C 2.458256 1.461103 0.000000 4 C 2.848572 2.496915 1.459369 0.000000 5 C 2.429437 2.822767 2.503352 1.458711 0.000000 6 C 1.447998 2.437276 2.862127 2.457018 1.354174 7 H 4.604018 3.444211 2.163445 2.797123 4.233110 8 H 1.090161 2.136951 3.458440 3.937762 3.391928 9 H 2.134632 1.089255 2.183228 3.470628 3.911960 10 C 3.695572 2.459892 1.371855 2.471955 3.770184 11 C 4.214607 3.760862 2.462269 1.370539 2.456631 12 H 3.432842 3.913257 3.476058 2.182163 1.090639 13 H 2.180727 3.397259 3.948804 3.456651 2.138340 14 H 4.860687 4.631880 3.451690 2.152165 2.710176 15 O 4.783359 4.138853 2.972111 2.603021 3.613346 16 S 4.804579 3.880024 2.890049 3.232717 4.359661 17 O 6.000856 4.913879 3.925747 4.445489 5.694308 18 H 4.925728 4.220606 2.780514 2.171465 3.457358 19 H 4.052102 2.705831 2.149546 3.463956 4.644794 6 7 8 9 10 6 C 0.000000 7 H 4.934654 0.000000 8 H 2.179469 5.556059 0.000000 9 H 3.437628 3.700448 2.491508 0.000000 10 C 4.228739 1.085074 4.592822 2.663931 0.000000 11 C 3.693352 2.706264 5.303426 4.633376 2.882416 12 H 2.135003 4.940064 4.304887 5.002387 4.641323 13 H 1.087670 6.016128 2.463473 4.306825 5.314676 14 H 4.052792 3.734380 5.923585 5.576232 3.949690 15 O 4.563023 2.876531 5.785280 4.784667 2.901035 16 S 5.014091 2.521606 5.699884 4.209321 2.349011 17 O 6.347852 2.810285 6.850846 5.010910 2.943092 18 H 4.615559 2.111991 6.009003 4.923651 2.682064 19 H 4.875205 1.792953 4.770854 2.453123 1.082598 11 12 13 14 15 11 C 0.000000 12 H 2.660304 0.000000 13 H 4.591041 2.495350 0.000000 14 H 1.083788 2.462646 4.774854 0.000000 15 O 2.077511 3.949671 5.468412 2.490123 0.000000 16 S 3.102604 4.963869 5.993464 3.796638 1.453928 17 O 4.147491 6.299374 7.358237 4.849915 2.598308 18 H 1.083908 3.719269 5.570530 1.811198 2.207153 19 H 3.962627 5.590356 5.935071 5.024698 3.730598 16 17 18 19 16 S 0.000000 17 O 1.427865 0.000000 18 H 2.986019 3.692542 0.000000 19 H 2.810972 3.058994 3.711016 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 2.718895 -1.139565 -0.451067 2 6 0 1.565771 -1.555275 0.124698 3 6 0 0.584738 -0.606399 0.646262 4 6 0 0.885440 0.815479 0.513612 5 6 0 2.130438 1.197390 -0.143625 6 6 0 3.010640 0.271615 -0.593037 7 1 0 -1.246990 -0.468841 1.789215 8 1 0 3.458039 -1.848920 -0.823804 9 1 0 1.337229 -2.614423 0.236280 10 6 0 -0.631445 -1.044385 1.105666 11 6 0 -0.042732 1.765757 0.851023 12 1 0 2.327771 2.264897 -0.248428 13 1 0 3.947599 0.552998 -1.068387 14 1 0 0.066868 2.805242 0.564572 15 8 0 -1.459550 1.186505 -0.553664 16 16 0 -1.984078 -0.168594 -0.603493 17 8 0 -3.255364 -0.651306 -0.168039 18 1 0 -0.867046 1.592869 1.533279 19 1 0 -0.889375 -2.095619 1.125599 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114243 0.6907788 0.5918728 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 337.3106658882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Xylylene-SO2 Diels Alder TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372775705853E-02 A.U. after 2 cycles NFock= 1 Conv=0.38D-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=4.70D+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=4.97D-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=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.15D-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=3.88D-09 Max=3.49D-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 -1.08057 -1.01845 -0.99244 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71677 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56140 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42762 Alpha occ. eigenvalues -- -0.40142 -0.38039 -0.34387 -0.31283 Alpha virt. eigenvalues -- -0.03883 -0.01312 0.02281 0.03063 0.04075 Alpha virt. eigenvalues -- 0.08867 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 0.22268 0.23445 0.27923 0.28863 Alpha virt. eigenvalues -- 0.29453 0.29987 0.33108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055118 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259778 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795507 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142522 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069800 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221125 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.821433 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858725 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839416 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543449 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089175 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856677 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.845515 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852243 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638803 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.801843 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633151 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852403 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823316 Mulliken charges: 1 1 C -0.055118 2 C -0.259778 3 C 0.204493 4 C -0.142522 5 C -0.069800 6 C -0.221125 7 H 0.178567 8 H 0.141275 9 H 0.160584 10 C -0.543449 11 C -0.089175 12 H 0.143323 13 H 0.154485 14 H 0.147757 15 O -0.638803 16 S 1.198157 17 O -0.633151 18 H 0.147597 19 H 0.176684 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086156 2 C -0.099194 3 C 0.204493 4 C -0.142522 5 C 0.073523 6 C -0.066640 10 C -0.188198 11 C 0.206179 15 O -0.638803 16 S 1.198157 17 O -0.633151 APT charges: 1 1 C 0.118528 2 C -0.407749 3 C 0.488809 4 C -0.430067 5 C 0.039139 6 C -0.438930 7 H 0.186823 8 H 0.172903 9 H 0.183921 10 C -0.885570 11 C 0.039300 12 H 0.161258 13 H 0.201002 14 H 0.185737 15 O -0.536278 16 S 1.399908 17 O -0.835911 18 H 0.129438 19 H 0.227722 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291431 2 C -0.223829 3 C 0.488809 4 C -0.430067 5 C 0.200397 6 C -0.237927 10 C -0.471025 11 C 0.354475 15 O -0.536278 16 S 1.399908 17 O -0.835911 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8209 Y= 0.5583 Z= -0.3784 Tot= 2.9005 N-N= 3.373106658882D+02 E-N=-6.031381460926D+02 KE=-3.430464323124D+01 Exact polarizability: 159.982 11.127 117.261 -17.451 0.064 47.184 Approx polarizability: 127.273 14.942 106.604 -18.804 -1.831 37.921 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 --- -351.6209 -1.5961 -0.6328 -0.1045 0.3360 0.5662 Low frequencies --- 0.9537 66.1198 95.9982 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2703778 37.3927591 41.2747788 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 -- -351.6209 66.1198 95.9982 Red. masses -- 7.2516 7.5097 5.8445 Frc consts -- 0.5282 0.0193 0.0317 IR Inten -- 33.3277 3.0354 0.9184 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 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.16 16 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 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 -- 107.7799 158.2773 218.2562 Red. masses -- 5.0038 13.1221 5.5517 Frc consts -- 0.0342 0.1937 0.1558 IR Inten -- 3.9401 6.9597 38.8174 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 -0.14 0.22 0.13 0.33 15 8 0.16 -0.04 -0.10 0.12 -0.22 0.12 0.04 -0.13 0.09 16 16 0.03 0.01 -0.06 -0.11 -0.14 0.18 -0.01 -0.13 -0.06 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 0.21 -0.17 0.13 -0.37 7 8 9 A A A Frequencies -- 239.2783 291.7305 304.0231 Red. masses -- 3.7026 10.5427 10.8816 Frc consts -- 0.1249 0.5286 0.5926 IR Inten -- 8.2830 42.1299 109.4981 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 -0.02 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 -0.05 -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 8 -0.05 0.03 -0.01 -0.26 0.00 0.39 0.47 -0.19 0.20 16 16 -0.08 0.04 -0.04 0.08 -0.16 -0.30 -0.25 0.13 -0.20 17 8 -0.02 -0.06 0.02 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 -- 348.0290 419.6568 436.5494 Red. masses -- 2.7382 2.6538 2.5807 Frc consts -- 0.1954 0.2754 0.2898 IR Inten -- 15.6381 4.4580 8.3274 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 0.15 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 -0.12 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 -0.28 -0.14 0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 15 8 -0.05 0.04 -0.09 0.01 0.00 -0.03 -0.02 0.01 0.00 16 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 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 -- 448.2594 489.3935 558.2165 Red. masses -- 2.8237 4.8018 6.7799 Frc consts -- 0.3343 0.6776 1.2447 IR Inten -- 7.5963 0.5110 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 -0.07 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 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.01 16 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -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 -- 707.5545 712.6833 747.4910 Red. masses -- 1.4212 1.7281 1.1258 Frc consts -- 0.4192 0.5171 0.3706 IR Inten -- 21.3725 0.7066 7.5533 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 -0.09 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 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.41 -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 -- 813.7880 822.3796 855.4698 Red. masses -- 1.2856 5.2287 2.8850 Frc consts -- 0.5016 2.0835 1.2439 IR Inten -- 51.6674 5.3896 28.6604 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 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.03 16 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 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 -- 893.3422 897.8418 945.4894 Red. masses -- 4.4539 1.6006 1.5381 Frc consts -- 2.0942 0.7602 0.8101 IR Inten -- 84.3941 16.3393 6.3002 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 -0.07 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 8 0.10 0.29 -0.03 0.02 0.05 -0.01 0.01 0.02 0.00 16 16 0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 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 -- 955.6372 962.5798 985.6921 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0102 1.4713 3.7735 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 0.28 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 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 16 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 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 -- 1040.5230 1058.0165 1106.3780 Red. masses -- 1.3833 1.2669 1.7928 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5073 19.8472 4.0092 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 8 -0.03 -0.06 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 16 16 -0.03 0.02 0.00 0.01 0.00 -0.01 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 -- 1166.9241 1178.5404 1194.4483 Red. masses -- 1.3700 11.5508 1.0587 Frc consts -- 1.0992 9.4526 0.8900 IR Inten -- 11.9904 266.7984 1.8179 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 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 16 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 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 -- 1271.4478 1301.9351 1322.5885 Red. masses -- 1.3234 1.1477 1.2030 Frc consts -- 1.2604 1.1462 1.2398 IR Inten -- 1.0042 27.1068 23.0323 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 -- 1359.6742 1382.1831 1448.1155 Red. masses -- 1.9050 1.9546 6.5210 Frc consts -- 2.0750 2.2000 8.0570 IR Inten -- 7.1946 14.5379 16.7507 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 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 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 -- 1572.7093 1651.0611 1658.7958 Red. masses -- 8.3347 9.6258 9.8553 Frc consts -- 12.1461 15.4601 15.9774 IR Inten -- 140.3014 98.4680 18.0366 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 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 16 16 0.00 -0.03 0.01 -0.01 0.00 0.00 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 -- 1734.2697 2707.7605 2709.9212 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0370 4.7356 4.7331 IR Inten -- 48.6641 34.7662 63.6478 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 -- 2743.8969 2746.8367 2756.4942 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5937 50.1842 71.7580 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 0.07 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 -- 2761.2172 2765.5624 2775.9933 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7462 4.8425 4.7895 IR Inten -- 225.1747 209.5943 111.9065 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 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 -- 897.245422612.618303049.20467 X 0.99981 -0.00228 -0.01922 Y 0.00237 0.99999 0.00492 Z 0.01921 -0.00496 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 0.03315 0.02841 Rotational constants (GHZ): 2.01142 0.69078 0.59187 1 imaginary frequencies ignored. Zero-point vibrational energy 346299.8 (Joules/Mol) 82.76764 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.13 138.12 155.07 227.73 314.02 (Kelvin) 344.27 419.73 437.42 500.74 603.79 628.10 644.94 704.13 803.15 1018.01 1025.39 1075.47 1170.86 1183.22 1230.83 1285.32 1291.79 1360.35 1374.95 1384.94 1418.19 1497.08 1522.25 1591.83 1678.94 1695.65 1718.54 1829.33 1873.19 1902.91 1956.27 1988.65 2083.51 2262.78 2375.51 2386.63 2495.22 3895.86 3898.97 3947.85 3952.08 3965.98 3972.77 3979.02 3994.03 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= 0.095804 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= 0.092076 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.224 99.480 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.867 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.974 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 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 0.838 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 0.857494D-44 -44.066769 -101.467486 Total V=0 0.400187D+17 16.602263 38.228122 Vib (Bot) 0.104661D-57 -57.980217 -133.504382 Vib (Bot) 1 0.312083D+01 0.494270 1.138098 Vib (Bot) 2 0.213945D+01 0.330302 0.760549 Vib (Bot) 3 0.190117D+01 0.279020 0.642467 Vib (Bot) 4 0.127796D+01 0.106517 0.245265 Vib (Bot) 5 0.906952D+00 -0.042416 -0.097666 Vib (Bot) 6 0.819737D+00 -0.086326 -0.198772 Vib (Bot) 7 0.654894D+00 -0.183829 -0.423282 Vib (Bot) 8 0.624110D+00 -0.204739 -0.471428 Vib (Bot) 9 0.530804D+00 -0.275066 -0.633363 Vib (Bot) 10 0.418522D+00 -0.378282 -0.871027 Vib (Bot) 11 0.397080D+00 -0.401122 -0.923618 Vib (Bot) 12 0.383103D+00 -0.416685 -0.959453 Vib (Bot) 13 0.338978D+00 -0.469828 -1.081819 Vib (Bot) 14 0.278910D+00 -0.554536 -1.276865 Vib (V=0) 0.488444D+03 2.688815 6.191226 Vib (V=0) 1 0.366063D+01 0.563556 1.297635 Vib (V=0) 2 0.269710D+01 0.430897 0.992177 Vib (V=0) 3 0.246582D+01 0.391961 0.902523 Vib (V=0) 4 0.187229D+01 0.272373 0.627163 Vib (V=0) 5 0.153565D+01 0.186291 0.428951 Vib (V=0) 6 0.146019D+01 0.164410 0.378568 Vib (V=0) 7 0.132395D+01 0.121870 0.280616 Vib (V=0) 8 0.129970D+01 0.113842 0.262130 Vib (V=0) 9 0.122921D+01 0.089627 0.206375 Vib (V=0) 10 0.115204D+01 0.061469 0.141537 Vib (V=0) 11 0.113849D+01 0.056330 0.129705 Vib (V=0) 12 0.112989D+01 0.053038 0.122125 Vib (V=0) 13 0.110407D+01 0.042998 0.099008 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 0.957047D+06 5.980933 13.771608 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000637 -0.000000589 0.000000238 2 6 -0.000001386 -0.000001748 -0.000005368 3 6 -0.000001909 -0.000004976 0.000004639 4 6 0.000005558 0.000001268 0.000010948 5 6 -0.000001571 0.000001416 -0.000005149 6 6 0.000000384 0.000000447 -0.000001630 7 1 0.000000286 0.000000563 -0.000001699 8 1 -0.000000029 0.000000168 -0.000000098 9 1 -0.000000043 -0.000000015 0.000000077 10 6 -0.000011071 0.000000533 0.000007450 11 6 -0.000003311 0.000004259 -0.000009823 12 1 0.000000668 -0.000000042 0.000001713 13 1 0.000000329 -0.000000183 0.000000508 14 1 -0.000005998 -0.000000578 0.000000489 15 8 0.000008145 0.000006295 0.000005690 16 16 -0.000007526 -0.000002131 -0.000021609 17 8 0.000016761 -0.000003169 0.000014565 18 1 0.000002015 -0.000004043 0.000001652 19 1 -0.000001942 0.000002525 -0.000002592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021609 RMS 0.000005663 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042106 RMS 0.000010702 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 --- -0.04915 0.00558 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02620 0.02789 0.03048 0.03307 0.04253 Eigenvalues --- 0.04717 0.06361 0.07159 0.08028 0.08474 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11379 0.14278 0.14804 0.14990 0.16467 Eigenvalues --- 0.20328 0.24763 0.26095 0.26240 0.26409 Eigenvalues --- 0.26901 0.27405 0.27553 0.27992 0.28044 Eigenvalues --- 0.31114 0.40351 0.41658 0.43522 0.45663 Eigenvalues --- 0.49731 0.64045 0.64513 0.67269 0.71103 Eigenvalues --- 0.96882 Eigenvectors required to have negative eigenvalues: R16 D19 D17 D27 R18 1 0.74606 0.32291 0.27509 -0.21025 -0.16780 D30 A29 R7 R6 R9 1 -0.16635 0.15386 -0.12894 0.11366 -0.11284 Angle between quadratic step and forces= 68.05 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023075 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 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 0.00000 0.00000 2.55917 R2 2.73632 0.00001 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76108 0.00000 0.00000 0.00001 0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75781 0.00000 0.00000 0.00004 0.00004 2.75785 R7 2.59243 0.00001 0.00000 -0.00003 -0.00003 2.59240 R8 2.75656 0.00000 0.00000 0.00000 0.00000 2.75657 R9 2.58994 -0.00001 0.00000 -0.00001 -0.00001 2.58993 R10 2.55902 0.00000 0.00000 0.00000 0.00000 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 2.05049 0.00000 0.00000 -0.00001 -0.00001 2.05049 R14 2.04581 0.00000 0.00000 -0.00001 -0.00001 2.04580 R15 2.04806 0.00000 0.00000 -0.00002 -0.00002 2.04805 R16 3.92593 -0.00001 0.00000 0.00010 0.00010 3.92602 R17 2.04829 0.00000 0.00000 0.00001 0.00001 2.04830 R18 2.74753 0.00000 0.00000 0.00000 0.00000 2.74753 R19 2.69827 -0.00001 0.00000 0.00000 0.00000 2.69828 A1 2.10878 0.00000 0.00000 0.00001 0.00001 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11845 0.00000 0.00000 0.00001 0.00001 2.11846 A6 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04207 A7 2.05098 0.00000 0.00000 -0.00001 -0.00001 2.05097 A8 2.10301 0.00001 0.00000 0.00001 0.00001 2.10303 A9 2.12254 -0.00001 0.00000 -0.00002 -0.00002 2.12252 A10 2.06224 0.00001 0.00000 0.00000 0.00000 2.06225 A11 2.11020 -0.00004 0.00000 -0.00005 -0.00005 2.11016 A12 2.10296 0.00003 0.00000 0.00002 0.00002 2.10299 A13 2.12387 -0.00001 0.00000 0.00000 0.00000 2.12387 A14 2.04203 0.00000 0.00000 -0.00001 -0.00001 2.04202 A15 2.11724 0.00000 0.00000 0.00001 0.00001 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 -0.00001 -0.00001 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14662 0.00000 0.00000 0.00002 0.00002 2.14664 A20 2.12633 0.00000 0.00000 0.00005 0.00005 2.12638 A21 1.94797 0.00000 0.00000 0.00000 0.00000 1.94797 A22 2.13112 0.00002 0.00000 0.00009 0.00009 2.13122 A23 1.67305 -0.00003 0.00000 0.00000 0.00000 1.67305 A24 2.16446 -0.00002 0.00000 -0.00008 -0.00008 2.16438 A25 1.72914 0.00001 0.00000 -0.00011 -0.00011 1.72903 A26 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A27 1.43283 0.00001 0.00000 0.00006 0.00006 1.43289 A28 2.12831 -0.00004 0.00000 -0.00007 -0.00007 2.12823 A29 2.24700 0.00001 0.00000 -0.00004 -0.00004 2.24697 D1 -0.02015 0.00000 0.00000 0.00002 0.00002 -0.02013 D2 -3.14136 0.00000 0.00000 0.00003 0.00003 -3.14134 D3 3.12232 0.00000 0.00000 0.00002 0.00002 3.12234 D4 0.00110 0.00000 0.00000 0.00003 0.00003 0.00113 D5 0.00489 0.00000 0.00000 -0.00004 -0.00004 0.00484 D6 -3.13474 0.00000 0.00000 -0.00006 -0.00006 -3.13481 D7 -3.13755 0.00000 0.00000 -0.00004 -0.00004 -3.13759 D8 0.00601 0.00000 0.00000 -0.00006 -0.00006 0.00595 D9 0.00998 0.00000 0.00000 0.00006 0.00006 0.01004 D10 3.02987 0.00000 0.00000 -0.00005 -0.00005 3.02983 D11 3.13205 0.00000 0.00000 0.00006 0.00006 3.13211 D12 -0.13124 0.00000 0.00000 -0.00005 -0.00005 -0.13130 D13 0.01419 0.00000 0.00000 -0.00012 -0.00012 0.01407 D14 3.02278 0.00000 0.00000 -0.00029 -0.00029 3.02249 D15 -3.00425 0.00000 0.00000 -0.00001 -0.00001 -3.00427 D16 0.00434 0.00000 0.00000 -0.00018 -0.00018 0.00415 D17 2.77195 0.00000 0.00000 0.00030 0.00030 2.77225 D18 0.03352 0.00000 0.00000 0.00007 0.00007 0.03359 D19 -0.49641 0.00000 0.00000 0.00019 0.00019 -0.49622 D20 3.04834 0.00000 0.00000 -0.00005 -0.00005 3.04830 D21 -0.02964 0.00000 0.00000 0.00011 0.00011 -0.02953 D22 3.12309 0.00000 0.00000 0.00013 0.00013 3.12322 D23 -3.03880 0.00001 0.00000 0.00028 0.00028 -3.03852 D24 0.11392 0.00001 0.00000 0.00031 0.00031 0.11423 D25 -2.90389 0.00001 0.00000 0.00009 0.00009 -2.90380 D26 -1.07886 0.00001 0.00000 -0.00003 -0.00003 -1.07889 D27 0.39424 0.00000 0.00000 0.00004 0.00004 0.39428 D28 0.10160 0.00000 0.00000 -0.00009 -0.00009 0.10151 D29 1.92663 0.00000 0.00000 -0.00020 -0.00020 1.92643 D30 -2.88345 -0.00001 0.00000 -0.00014 -0.00014 -2.88359 D31 0.02045 0.00000 0.00000 -0.00002 -0.00002 0.02043 D32 -3.12318 0.00000 0.00000 0.00000 0.00000 -3.12319 D33 -3.13275 0.00000 0.00000 -0.00005 -0.00005 -3.13280 D34 0.00680 0.00000 0.00000 -0.00003 -0.00003 0.00677 D35 0.98833 -0.00003 0.00000 0.00013 0.00013 0.98845 D36 -3.13280 -0.00001 0.00000 0.00020 0.00020 -3.13261 D37 -1.16901 -0.00001 0.00000 0.00021 0.00021 -1.16881 D38 1.82141 -0.00004 0.00000 -0.00099 -0.00099 1.82041 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001022 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-2.425030D-08 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(11,15) 2.0775 -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(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.824 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5297 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6463 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3783 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0025 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5128 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4937 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6124 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1579 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9058 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.491 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6886 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9994 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3088 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.183 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9395 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8775 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9922 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.8298 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6106 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1043 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.8588 -DE/DX = 0.0 ! ! A24 A(4,11,18) 124.0145 -DE/DX = 0.0 ! ! A25 A(14,11,15) 99.0723 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3443 -DE/DX = 0.0 ! ! A27 A(15,11,18) 82.0951 -DE/DX = 0.0 ! ! A28 A(11,15,16) 121.943 -DE/DX = 0.0 ! ! A29 A(15,16,17) 128.7438 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1545 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9869 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8957 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0632 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2799 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6076 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7683 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3442 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5721 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.599 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4533 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5197 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8132 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1925 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1309 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2484 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8211 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 1.9207 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.4425 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 174.6572 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6981 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9396 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.1103 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5274 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3807 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -61.8142 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 22.5884 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.8212 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 110.3877 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.2097 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1717 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9453 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4933 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3896 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) 56.6271 -DE/DX = 0.0 ! ! D36 D(14,11,15,16) -179.4963 -DE/DX = 0.0 ! ! D37 D(18,11,15,16) -66.9795 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 21 21:48:28 2016.