Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7128. 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 23-Feb-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Al der\Endo\wlt_exercise 3_other DA_endo_postfrozen_TS_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcall,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine ---------------------------------------------------------------------- 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=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ---------------------------------------------- wlt_exercise 3_other DA_endo_postfrozen_TS_opt ---------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.14551 1.37771 0. C -1.54173 2.57368 -0.55998 C -2.74745 2.65568 -1.40526 C -3.23018 1.36099 -1.9578 C -2.33795 0.19209 -1.71999 C -1.55771 0.14883 -0.57686 H -0.42166 1.3599 0.81742 H -1.14265 3.51666 -0.18583 H -2.53165 -0.70785 -2.30757 H -1.1446 -0.78535 -0.21129 C -4.39342 1.21079 -2.60541 C -3.35751 3.8274 -1.64186 H -5.09111 2.01892 -2.77503 H -4.73314 0.26726 -3.00825 H -3.01842 4.76663 -1.2326 H -4.24334 3.92895 -2.24974 S -0.27129 2.1028 -2.56514 O 1.07891 2.26279 -2.1392 O -1.01132 0.88984 -2.91567 Add virtual bond connecting atoms O19 and C5 Dist= 3.62D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3787 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4187 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.092 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4748 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0902 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4881 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.342 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4896 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3398 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3847 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0921 calculate D2E/DX2 analytically ! ! R12 R(5,19) 1.9174 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0849 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.081 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0807 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0792 calculate D2E/DX2 analytically ! ! R17 R(12,16) 1.0791 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4248 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4635 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.18 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.5757 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.87 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.0624 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.3792 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.6094 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.445 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 121.415 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 123.1391 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.4115 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.9619 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.6126 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.5918 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.0329 calculate D2E/DX2 analytically ! ! A15 A(4,5,19) 91.6796 calculate D2E/DX2 analytically ! ! A16 A(6,5,9) 121.2224 calculate D2E/DX2 analytically ! ! A17 A(6,5,19) 97.8347 calculate D2E/DX2 analytically ! ! A18 A(9,5,19) 94.9951 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.1845 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 119.8811 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 121.3088 calculate D2E/DX2 analytically ! ! A22 A(4,11,13) 123.5307 calculate D2E/DX2 analytically ! ! A23 A(4,11,14) 123.434 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 113.0346 calculate D2E/DX2 analytically ! ! A25 A(3,12,15) 123.3792 calculate D2E/DX2 analytically ! ! A26 A(3,12,16) 123.6839 calculate D2E/DX2 analytically ! ! A27 A(15,12,16) 112.933 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.0797 calculate D2E/DX2 analytically ! ! A29 A(5,19,17) 120.1393 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 22.9647 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -173.4574 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -164.1382 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.5604 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.2446 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 172.2979 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.7728 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.7195 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -18.7798 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 160.8652 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 177.0504 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,12) -3.3045 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -7.2053 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 171.4365 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 173.1564 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) -8.2017 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,15) -0.4542 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,16) -179.683 calculate D2E/DX2 analytically ! ! D19 D(4,3,12,15) 179.1631 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,16) -0.0658 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 30.8896 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -165.5749 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,19) -69.1008 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) -147.8015 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,9) 15.734 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,19) 112.2081 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,13) -0.6592 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,14) 179.6401 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,13) 177.9154 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) -1.7853 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -28.4363 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 160.6443 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 168.7341 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -2.1853 calculate D2E/DX2 analytically ! ! D35 D(19,5,6,1) 68.0039 calculate D2E/DX2 analytically ! ! D36 D(19,5,6,10) -102.9155 calculate D2E/DX2 analytically ! ! D37 D(4,5,19,17) 67.9894 calculate D2E/DX2 analytically ! ! D38 D(6,5,19,17) -52.1907 calculate D2E/DX2 analytically ! ! D39 D(9,5,19,17) -174.6884 calculate D2E/DX2 analytically ! ! D40 D(18,17,19,5) 106.3994 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.145511 1.377709 0.000000 2 6 0 -1.541735 2.573681 -0.559981 3 6 0 -2.747449 2.655681 -1.405257 4 6 0 -3.230183 1.360992 -1.957800 5 6 0 -2.337951 0.192095 -1.719987 6 6 0 -1.557711 0.148828 -0.576860 7 1 0 -0.421656 1.359896 0.817415 8 1 0 -1.142649 3.516660 -0.185825 9 1 0 -2.531646 -0.707847 -2.307573 10 1 0 -1.144600 -0.785350 -0.211285 11 6 0 -4.393419 1.210793 -2.605407 12 6 0 -3.357507 3.827405 -1.641861 13 1 0 -5.091110 2.018916 -2.775030 14 1 0 -4.733144 0.267265 -3.008253 15 1 0 -3.018425 4.766632 -1.232602 16 1 0 -4.243339 3.928946 -2.249742 17 16 0 -0.271290 2.102805 -2.565135 18 8 0 1.078906 2.262787 -2.139202 19 8 0 -1.011322 0.889842 -2.915672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378739 0.000000 3 C 2.484787 1.474775 0.000000 4 C 2.859916 2.505069 1.488138 0.000000 5 C 2.405400 2.766139 2.517141 1.489615 0.000000 6 C 1.418741 2.424964 2.895864 2.484653 1.384697 7 H 1.091994 2.150598 3.468233 3.948372 3.387382 8 H 2.147010 1.090171 2.191730 3.484910 3.851640 9 H 3.405262 3.847392 3.489135 2.211423 1.092095 10 H 2.173354 3.400352 3.979370 3.465076 2.157699 11 C 4.167123 3.764749 2.497454 1.339803 2.458996 12 C 3.686413 2.457502 1.342047 2.489824 3.776384 13 H 4.866178 4.220458 2.788278 2.136300 3.468469 14 H 4.811838 4.636667 3.495299 2.135084 2.720704 15 H 4.063485 2.728015 2.135264 3.488429 4.650481 16 H 4.600727 3.462759 2.138234 2.775987 4.227907 17 S 2.805342 2.419999 2.789687 3.110336 2.938737 18 O 3.210542 3.075444 3.915869 4.406176 4.017265 19 O 2.959251 2.943795 2.900634 2.462285 1.917409 6 7 8 9 10 6 C 0.000000 7 H 2.168250 0.000000 8 H 3.415769 2.485549 0.000000 9 H 2.162824 4.300368 4.927229 0.000000 10 H 1.084894 2.486554 4.302086 2.514821 0.000000 11 C 3.644724 5.245269 4.662500 2.689997 4.502358 12 C 4.231480 4.555860 2.668745 4.657653 5.312345 13 H 4.562246 5.928218 4.953541 3.768900 5.478288 14 H 4.001134 5.866729 5.605026 2.507666 4.669976 15 H 4.887514 4.748856 2.485298 5.600218 5.948009 16 H 4.929546 5.532877 3.747534 4.942984 5.998506 17 S 3.070202 3.466435 2.901615 3.615980 3.826842 18 O 3.723101 3.436347 3.212971 4.678579 4.236978 19 O 2.513500 3.808490 3.790710 2.287746 3.183982 11 12 13 14 15 11 C 0.000000 12 C 2.974591 0.000000 13 H 1.081021 2.749561 0.000000 14 H 1.080714 4.053887 1.803001 0.000000 15 H 4.052060 1.079174 3.771611 5.132008 0.000000 16 H 2.745428 1.079133 2.154729 3.771360 1.799085 17 S 4.217731 3.653959 4.825117 4.844967 4.051959 18 O 5.591992 4.730448 6.207483 6.206229 4.886643 19 O 3.411430 3.969440 4.235476 3.774670 4.678749 16 17 18 19 16 H 0.000000 17 S 4.383085 0.000000 18 O 5.578046 1.424796 0.000000 19 O 4.486151 1.463490 2.618575 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.536254 -0.364497 1.766329 2 6 0 0.140030 0.831475 1.206348 3 6 0 -1.065684 0.913475 0.361072 4 6 0 -1.548418 -0.381214 -0.191471 5 6 0 -0.656186 -1.550111 0.046342 6 6 0 0.124054 -1.593378 1.189469 7 1 0 1.260109 -0.382310 2.583744 8 1 0 0.539116 1.774454 1.580504 9 1 0 -0.849881 -2.450053 -0.541244 10 1 0 0.537165 -2.527556 1.555044 11 6 0 -2.711654 -0.531413 -0.839078 12 6 0 -1.675742 2.085199 0.124468 13 1 0 -3.409345 0.276710 -1.008701 14 1 0 -3.051379 -1.474941 -1.241924 15 1 0 -1.336660 3.024426 0.533727 16 1 0 -2.561574 2.186740 -0.483413 17 16 0 1.410475 0.360599 -0.798806 18 8 0 2.760671 0.520581 -0.372873 19 8 0 0.670443 -0.852364 -1.149343 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5346484 0.9368278 0.8602980 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 347.2852308703 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) = 0.682846713204E-02 A.U. after 20 cycles NFock= 19 Conv=0.88D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=2.71D-01 Max=4.09D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.37D-02 Max=8.99D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.74D-02 Max=2.69D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.14D-03 Max=6.70D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.92D-03 Max=2.65D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.73D-04 Max=6.03D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=2.09D-04 Max=2.06D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.94D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.11D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.40D-06 Max=3.34D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=6.75D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.39D-07 Max=9.81D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.45D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.37D-09 Max=3.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.11 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 -- -1.17468 -1.11105 -1.07644 -1.01608 -0.99305 Alpha occ. eigenvalues -- -0.90139 -0.84704 -0.77385 -0.75008 -0.71892 Alpha occ. eigenvalues -- -0.63402 -0.61039 -0.60263 -0.58460 -0.55045 Alpha occ. eigenvalues -- -0.54425 -0.52623 -0.52277 -0.51320 -0.49237 Alpha occ. eigenvalues -- -0.47677 -0.45586 -0.44563 -0.43657 -0.42832 Alpha occ. eigenvalues -- -0.40375 -0.37384 -0.35256 -0.31237 Alpha virt. eigenvalues -- -0.03024 -0.01839 0.01241 0.02733 0.04801 Alpha virt. eigenvalues -- 0.08108 0.09835 0.13345 0.13688 0.15068 Alpha virt. eigenvalues -- 0.16600 0.17436 0.18811 0.19544 0.20520 Alpha virt. eigenvalues -- 0.20997 0.21129 0.21356 0.21831 0.22181 Alpha virt. eigenvalues -- 0.22378 0.22931 0.23534 0.27162 0.28200 Alpha virt. eigenvalues -- 0.28690 0.29359 0.32406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005569 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.335955 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.903281 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.004948 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.887784 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.356106 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.855042 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.831547 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.855370 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829299 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.332152 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.402073 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839977 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842090 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839207 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838714 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822981 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.609448 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.608458 Mulliken charges: 1 1 C -0.005569 2 C -0.335955 3 C 0.096719 4 C -0.004948 5 C 0.112216 6 C -0.356106 7 H 0.144958 8 H 0.168453 9 H 0.144630 10 H 0.170701 11 C -0.332152 12 C -0.402073 13 H 0.160023 14 H 0.157910 15 H 0.160793 16 H 0.161286 17 S 1.177019 18 O -0.609448 19 O -0.608458 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.139389 2 C -0.167502 3 C 0.096719 4 C -0.004948 5 C 0.256847 6 C -0.185405 11 C -0.014218 12 C -0.079994 17 S 1.177019 18 O -0.609448 19 O -0.608458 APT charges: 1 1 C 0.286329 2 C -0.577330 3 C 0.214074 4 C -0.017093 5 C 0.338873 6 C -0.733252 7 H 0.160640 8 H 0.181670 9 H 0.147491 10 H 0.213883 11 C -0.404739 12 C -0.523630 13 H 0.165942 14 H 0.215251 15 H 0.218867 16 H 0.170737 17 S 1.274955 18 O -0.746518 19 O -0.586166 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.446969 2 C -0.395660 3 C 0.214074 4 C -0.017093 5 C 0.486363 6 C -0.519369 11 C -0.023547 12 C -0.134026 17 S 1.274955 18 O -0.746518 19 O -0.586166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0862 Y= 0.3045 Z= -0.2472 Tot= 2.1227 N-N= 3.472852308703D+02 E-N=-6.227980498390D+02 KE=-3.450046968983D+01 Exact polarizability: 117.642 9.193 120.297 20.085 3.593 77.404 Approx polarizability: 93.172 14.329 99.045 22.724 3.007 65.379 Calling FoFJK, ICntrl= 100127 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 -0.000008818 -0.000016882 0.000001918 2 6 0.000983090 -0.000350589 -0.001524544 3 6 -0.000000871 -0.000021506 0.000010055 4 6 0.000012595 0.000017331 -0.000024948 5 6 -0.004706626 -0.002462017 0.004201983 6 6 0.000035891 0.000006629 0.000039354 7 1 0.000005326 0.000000358 0.000003636 8 1 0.000002741 0.000000698 -0.000002208 9 1 0.000007154 -0.000000861 -0.000014170 10 1 -0.000000156 0.000000973 0.000001642 11 6 -0.000013775 -0.000001017 0.000004655 12 6 -0.000020917 0.000001996 -0.000008553 13 1 0.000001559 0.000002718 -0.000001121 14 1 0.000001644 -0.000000211 -0.000001929 15 1 0.000006614 0.000006164 -0.000000553 16 1 0.000002741 -0.000000062 -0.000000319 17 16 -0.000981296 0.000344297 0.001526889 18 8 0.000005889 0.000007681 0.000004281 19 8 0.004667216 0.002464298 -0.004216069 ------------------------------------------------------------------- Cartesian Forces: Max 0.004706626 RMS 0.001313453 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005253443 RMS 0.000936774 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05832 0.00214 0.01064 0.01102 0.01151 Eigenvalues --- 0.01707 0.01845 0.01937 0.01939 0.02074 Eigenvalues --- 0.02487 0.02900 0.04161 0.04407 0.04590 Eigenvalues --- 0.05207 0.06846 0.07719 0.08332 0.08523 Eigenvalues --- 0.08605 0.10176 0.10475 0.10683 0.10789 Eigenvalues --- 0.10951 0.13909 0.14490 0.14769 0.15710 Eigenvalues --- 0.17803 0.19686 0.24688 0.25970 0.26501 Eigenvalues --- 0.26848 0.26957 0.27351 0.27948 0.28040 Eigenvalues --- 0.28115 0.36739 0.37879 0.38829 0.45418 Eigenvalues --- 0.49837 0.55569 0.59382 0.70412 0.75642 Eigenvalues --- 0.77044 Eigenvectors required to have negative eigenvalues: R12 R19 D1 D9 D31 1 0.75639 -0.21243 -0.19820 0.19315 0.16116 D3 R2 D21 D10 R10 1 -0.16036 0.15570 -0.15197 0.14672 -0.13985 RFO step: Lambda0=1.122783700D-04 Lambda=-9.47495310D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03658723 RMS(Int)= 0.00066152 Iteration 2 RMS(Cart)= 0.00107904 RMS(Int)= 0.00021433 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00021433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60544 -0.00004 0.00000 0.01604 0.01602 2.62146 R2 2.68103 -0.00033 0.00000 -0.01164 -0.01157 2.66946 R3 2.06357 0.00001 0.00000 0.00011 0.00011 2.06368 R4 2.78692 -0.00009 0.00000 0.00547 0.00539 2.79231 R5 2.06012 0.00000 0.00000 0.00245 0.00245 2.06258 R6 2.81217 -0.00029 0.00000 -0.00035 -0.00043 2.81175 R7 2.53610 0.00001 0.00000 -0.00116 -0.00116 2.53494 R8 2.81496 -0.00023 0.00000 -0.00230 -0.00228 2.81268 R9 2.53186 0.00001 0.00000 0.00011 0.00011 2.53197 R10 2.61670 -0.00023 0.00000 0.00597 0.00606 2.62276 R11 2.06376 0.00001 0.00000 -0.00129 -0.00129 2.06247 R12 3.62338 0.00525 0.00000 0.05769 0.05769 3.68106 R13 2.05015 0.00000 0.00000 0.00107 0.00107 2.05122 R14 2.04283 0.00000 0.00000 0.00028 0.00028 2.04312 R15 2.04225 0.00000 0.00000 0.00022 0.00022 2.04247 R16 2.03934 0.00001 0.00000 0.00021 0.00021 2.03955 R17 2.03927 0.00000 0.00000 0.00034 0.00034 2.03961 R18 2.69247 0.00001 0.00000 0.00901 0.00901 2.70149 R19 2.76560 0.00017 0.00000 0.01397 0.01397 2.77957 A1 2.09754 -0.00014 0.00000 -0.00630 -0.00660 2.09094 A2 2.10444 0.00003 0.00000 -0.00281 -0.00271 2.10173 A3 2.07467 0.00007 0.00000 0.00752 0.00762 2.08229 A4 2.11294 0.00026 0.00000 -0.01206 -0.01336 2.09957 A5 2.10101 -0.00016 0.00000 -0.00677 -0.00756 2.09346 A6 2.03522 -0.00014 0.00000 -0.00091 -0.00179 2.03343 A7 2.01489 -0.00007 0.00000 -0.00430 -0.00476 2.01013 A8 2.11909 0.00005 0.00000 0.00081 0.00104 2.12013 A9 2.14918 0.00003 0.00000 0.00351 0.00374 2.15292 A10 2.01431 -0.00043 0.00000 -0.00185 -0.00220 2.01211 A11 2.16354 0.00023 0.00000 0.00136 0.00153 2.16507 A12 2.10509 0.00021 0.00000 0.00057 0.00074 2.10583 A13 2.08727 0.00078 0.00000 0.00060 0.00033 2.08760 A14 2.04261 -0.00027 0.00000 0.00287 0.00294 2.04555 A15 1.60011 -0.00117 0.00000 -0.01380 -0.01379 1.58633 A16 2.11573 -0.00032 0.00000 0.00056 0.00063 2.11636 A17 1.70754 -0.00124 0.00000 -0.01052 -0.01053 1.69701 A18 1.65798 0.00178 0.00000 0.01059 0.01060 1.66858 A19 2.06271 -0.00043 0.00000 -0.00268 -0.00283 2.05988 A20 2.09232 0.00007 0.00000 0.00441 0.00448 2.09680 A21 2.11724 0.00028 0.00000 -0.00216 -0.00208 2.11516 A22 2.15602 0.00000 0.00000 -0.00021 -0.00022 2.15580 A23 2.15433 0.00000 0.00000 0.00021 0.00021 2.15454 A24 1.97283 0.00000 0.00000 0.00002 0.00001 1.97284 A25 2.15337 0.00000 0.00000 0.00060 0.00060 2.15397 A26 2.15869 0.00000 0.00000 -0.00025 -0.00025 2.15844 A27 1.97105 0.00000 0.00000 -0.00035 -0.00035 1.97071 A28 2.27032 0.00002 0.00000 -0.02477 -0.02477 2.24555 A29 2.09683 -0.00508 0.00000 -0.01856 -0.01856 2.07827 D1 0.40081 0.00037 0.00000 0.06769 0.06750 0.46831 D2 -3.02740 0.00018 0.00000 -0.01376 -0.01360 -3.04100 D3 -2.86475 -0.00003 0.00000 0.05326 0.05308 -2.81168 D4 -0.00978 -0.00022 0.00000 -0.02819 -0.02802 -0.03780 D5 0.02172 -0.00029 0.00000 -0.01820 -0.01827 0.00345 D6 3.00717 -0.00076 0.00000 -0.02138 -0.02146 2.98571 D7 -2.99800 0.00011 0.00000 -0.00330 -0.00330 -3.00130 D8 -0.01256 -0.00036 0.00000 -0.00648 -0.00648 -0.01904 D9 -0.32777 -0.00040 0.00000 -0.08065 -0.08049 -0.40826 D10 2.80763 -0.00008 0.00000 -0.07761 -0.07747 2.73016 D11 3.09011 -0.00021 0.00000 -0.00129 -0.00125 3.08886 D12 -0.05767 0.00012 0.00000 0.00174 0.00177 -0.05591 D13 -0.12576 0.00037 0.00000 0.04646 0.04656 -0.07920 D14 2.99213 0.00070 0.00000 0.05058 0.05063 3.04276 D15 3.02215 0.00003 0.00000 0.04338 0.04349 3.06564 D16 -0.14315 0.00037 0.00000 0.04750 0.04756 -0.09559 D17 -0.00793 -0.00017 0.00000 -0.00106 -0.00106 -0.00899 D18 -3.13606 -0.00018 0.00000 -0.00090 -0.00090 -3.13696 D19 3.12699 0.00018 0.00000 0.00218 0.00218 3.12916 D20 -0.00115 0.00017 0.00000 0.00234 0.00234 0.00119 D21 0.53912 -0.00006 0.00000 0.00044 0.00041 0.53953 D22 -2.88983 0.00059 0.00000 0.01552 0.01549 -2.87433 D23 -1.20604 0.00196 0.00000 0.02057 0.02053 -1.18551 D24 -2.57962 -0.00038 0.00000 -0.00354 -0.00352 -2.58315 D25 0.27461 0.00026 0.00000 0.01154 0.01156 0.28617 D26 1.95840 0.00163 0.00000 0.01659 0.01660 1.97500 D27 -0.01150 -0.00017 0.00000 0.00036 0.00039 -0.01112 D28 3.13531 -0.00018 0.00000 -0.00169 -0.00166 3.13365 D29 3.10521 0.00018 0.00000 0.00465 0.00463 3.10984 D30 -0.03116 0.00017 0.00000 0.00260 0.00257 -0.02858 D31 -0.49631 0.00002 0.00000 -0.01676 -0.01678 -0.51308 D32 2.80377 0.00052 0.00000 -0.01414 -0.01417 2.78960 D33 2.94496 -0.00067 0.00000 -0.03288 -0.03287 2.91209 D34 -0.03814 -0.00017 0.00000 -0.03026 -0.03027 -0.06841 D35 1.18689 -0.00192 0.00000 -0.03894 -0.03894 1.14795 D36 -1.79621 -0.00142 0.00000 -0.03632 -0.03633 -1.83255 D37 1.18664 0.00008 0.00000 0.00947 0.00947 1.19611 D38 -0.91090 -0.00036 0.00000 0.01250 0.01250 -0.89840 D39 -3.04889 -0.00018 0.00000 0.01162 0.01161 -3.03728 D40 1.85702 0.00000 0.00000 0.00374 0.00374 1.86076 Item Value Threshold Converged? Maximum Force 0.005253 0.000450 NO RMS Force 0.000937 0.000300 NO Maximum Displacement 0.146618 0.001800 NO RMS Displacement 0.036695 0.001200 NO Predicted change in Energy=-4.370943D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.135915 1.375699 -0.021443 2 6 0 -1.500508 2.568687 -0.628258 3 6 0 -2.743540 2.651413 -1.422873 4 6 0 -3.236005 1.355920 -1.964225 5 6 0 -2.350614 0.185500 -1.716121 6 6 0 -1.568470 0.147999 -0.570205 7 1 0 -0.414126 1.370146 0.798046 8 1 0 -1.091843 3.512712 -0.263412 9 1 0 -2.537373 -0.714862 -2.304044 10 1 0 -1.171881 -0.788438 -0.190704 11 6 0 -4.398454 1.207622 -2.613799 12 6 0 -3.368612 3.820849 -1.625716 13 1 0 -5.089437 2.019399 -2.794051 14 1 0 -4.743492 0.262810 -3.009369 15 1 0 -3.018342 4.759458 -1.224243 16 1 0 -4.279438 3.921473 -2.195971 17 16 0 -0.273784 2.133114 -2.513804 18 8 0 1.078251 2.261665 -2.067563 19 8 0 -0.998154 0.916567 -2.912300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387217 0.000000 3 C 2.485138 1.477628 0.000000 4 C 2.860974 2.503510 1.487913 0.000000 5 C 2.400833 2.754216 2.514182 1.488407 0.000000 6 C 1.412619 2.422338 2.893944 2.486572 1.387904 7 H 1.092050 2.156634 3.464144 3.948841 3.387389 8 H 2.151119 1.091468 2.194149 3.484530 3.842552 9 H 3.397763 3.829496 3.485796 2.211719 1.091414 10 H 2.171044 3.401432 3.977553 3.464716 2.159830 11 C 4.170458 3.767355 2.498315 1.339861 2.458497 12 C 3.679319 2.460213 1.341433 2.491595 3.776275 13 H 4.871553 4.227622 2.789767 2.136358 3.467891 14 H 4.814648 4.637209 3.496026 2.135353 2.721090 15 H 4.054637 2.731025 2.135140 3.489845 4.648537 16 H 4.592523 3.465574 2.137689 2.779302 4.231797 17 S 2.743867 2.291257 2.749265 3.111401 2.956809 18 O 3.142304 2.969151 3.895332 4.409518 4.023815 19 O 2.930330 2.863338 2.876535 2.469788 1.947935 6 7 8 9 10 6 C 0.000000 7 H 2.167548 0.000000 8 H 3.412124 2.485273 0.000000 9 H 2.165525 4.298650 4.911834 0.000000 10 H 1.085458 2.492249 4.302509 2.517179 0.000000 11 C 3.647998 5.248045 4.665987 2.693606 4.501825 12 C 4.224269 4.539775 2.671049 4.660875 5.303812 13 H 4.565614 5.931544 4.961338 3.772177 5.478011 14 H 4.005429 5.870776 5.606843 2.514018 4.669733 15 H 4.878058 4.728534 2.487764 5.600489 5.937742 16 H 4.922557 5.514893 3.750018 4.953995 5.988428 17 S 3.065040 3.401495 2.763471 3.644008 3.839119 18 O 3.703350 3.351673 3.086970 4.689176 4.229518 19 O 2.530092 3.783317 3.710169 2.323947 3.216257 11 12 13 14 15 11 C 0.000000 12 C 2.977556 0.000000 13 H 1.081170 2.751629 0.000000 14 H 1.080831 4.057639 1.803232 0.000000 15 H 4.055997 1.079285 3.776460 5.136405 0.000000 16 H 2.748405 1.079314 2.152134 3.776609 1.799122 17 S 4.228408 3.635260 4.825140 4.870514 4.011639 18 O 5.603898 4.732956 6.215050 6.226966 4.871573 19 O 3.425764 3.963486 4.238964 3.803206 4.658165 16 17 18 19 16 H 0.000000 17 S 4.398239 0.000000 18 O 5.610372 1.429565 0.000000 19 O 4.506596 1.470882 2.614254 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.575949 -0.398638 1.719492 2 6 0 0.214266 0.805788 1.133902 3 6 0 -1.043885 0.913442 0.366534 4 6 0 -1.564262 -0.369374 -0.178878 5 6 0 -0.689123 -1.553730 0.037424 6 6 0 0.116187 -1.614348 1.166175 7 1 0 1.314531 -0.422790 2.523535 8 1 0 0.642638 1.740284 1.500670 9 1 0 -0.899741 -2.444824 -0.556525 10 1 0 0.508441 -2.560053 1.526725 11 6 0 -2.741823 -0.495402 -0.805532 12 6 0 -1.657853 2.092986 0.190006 13 1 0 -3.425842 0.327112 -0.962110 14 1 0 -3.107238 -1.431140 -1.204359 15 1 0 -1.287164 3.022387 0.594555 16 1 0 -2.578989 2.211731 -0.359838 17 16 0 1.395674 0.376370 -0.781752 18 8 0 2.758269 0.482584 -0.362575 19 8 0 0.647462 -0.826206 -1.178594 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5634604 0.9446419 0.8588020 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 347.8982628623 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Endo\wlt_exercise 3_other DA_endo_postfrozen_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.008176 -0.006548 0.005304 Ang= -1.35 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) = 0.646647155077E-02 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.20D-02 Max=8.94D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.83D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.75D-03 Max=2.12D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.90D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.88D-04 Max=1.81D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.58D-05 Max=4.18D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.12D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.60D-06 Max=3.32D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.20D-07 Max=6.85D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.76D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.53D-09 Max=3.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.51 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. Calling FoFJK, ICntrl= 100127 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 0.000080465 -0.001505953 0.000745809 2 6 0.000149067 0.001048995 -0.000403353 3 6 -0.000658723 0.000181040 -0.000029641 4 6 -0.000102495 -0.000034702 -0.000008755 5 6 -0.000106102 0.000045034 -0.000471864 6 6 0.000441337 0.000369451 0.000511056 7 1 -0.000066885 -0.000005007 0.000070029 8 1 -0.000219699 0.000324595 0.000555323 9 1 0.000014141 -0.000033315 -0.000018330 10 1 -0.000060646 -0.000015081 0.000049006 11 6 0.000040255 0.000030008 -0.000016408 12 6 -0.000012642 -0.000117460 0.000069862 13 1 0.000004687 0.000003635 -0.000006393 14 1 -0.000001633 -0.000003738 0.000000627 15 1 -0.000001574 0.000008216 0.000004027 16 1 0.000004446 0.000000120 -0.000018657 17 16 0.000573565 0.000331409 -0.001133862 18 8 0.000423859 -0.000009569 0.000157162 19 8 -0.000501424 -0.000617679 -0.000055639 ------------------------------------------------------------------- Cartesian Forces: Max 0.001505953 RMS 0.000385940 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003732214 RMS 0.000601446 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.06150 0.00217 0.01079 0.01101 0.01210 Eigenvalues --- 0.01718 0.01859 0.01938 0.01949 0.02077 Eigenvalues --- 0.02517 0.02948 0.04203 0.04424 0.04663 Eigenvalues --- 0.06100 0.07904 0.08028 0.08516 0.08591 Eigenvalues --- 0.09381 0.10133 0.10416 0.10657 0.10774 Eigenvalues --- 0.10880 0.14155 0.14725 0.14940 0.16166 Eigenvalues --- 0.18577 0.23299 0.25927 0.26397 0.26833 Eigenvalues --- 0.26940 0.27275 0.27814 0.27937 0.28118 Eigenvalues --- 0.29299 0.36876 0.37816 0.39088 0.45035 Eigenvalues --- 0.49997 0.54148 0.62024 0.75671 0.76904 Eigenvalues --- 0.87164 Eigenvectors required to have negative eigenvalues: R12 R19 D1 D9 D3 1 0.78315 -0.21460 -0.18772 0.18116 -0.16139 R2 D31 R1 R10 D21 1 0.15610 0.15072 -0.14826 -0.14431 -0.14346 RFO step: Lambda0=3.592076846D-06 Lambda=-5.44020438D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00802606 RMS(Int)= 0.00001403 Iteration 2 RMS(Cart)= 0.00002193 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62146 0.00137 0.00000 0.00152 0.00152 2.62298 R2 2.66946 -0.00018 0.00000 -0.00099 -0.00099 2.66847 R3 2.06368 0.00001 0.00000 -0.00016 -0.00016 2.06352 R4 2.79231 0.00060 0.00000 0.00040 0.00040 2.79271 R5 2.06258 0.00038 0.00000 0.00046 0.00046 2.06303 R6 2.81175 0.00027 0.00000 0.00011 0.00011 2.81186 R7 2.53494 -0.00010 0.00000 -0.00007 -0.00007 2.53487 R8 2.81268 0.00027 0.00000 0.00020 0.00020 2.81288 R9 2.53197 -0.00003 0.00000 0.00002 0.00002 2.53199 R10 2.62276 0.00079 0.00000 0.00111 0.00111 2.62387 R11 2.06247 0.00003 0.00000 0.00022 0.00022 2.06270 R12 3.68106 0.00087 0.00000 -0.00725 -0.00725 3.67382 R13 2.05122 0.00001 0.00000 -0.00002 -0.00002 2.05120 R14 2.04312 0.00000 0.00000 0.00001 0.00001 2.04312 R15 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03955 0.00001 0.00000 0.00000 0.00000 2.03956 R17 2.03961 0.00001 0.00000 -0.00002 -0.00002 2.03958 R18 2.70149 0.00045 0.00000 0.00024 0.00024 2.70173 R19 2.77957 0.00049 0.00000 0.00111 0.00111 2.78068 A1 2.09094 -0.00002 0.00000 0.00007 0.00007 2.09100 A2 2.10173 0.00004 0.00000 -0.00030 -0.00030 2.10143 A3 2.08229 0.00001 0.00000 0.00051 0.00051 2.08280 A4 2.09957 -0.00040 0.00000 -0.00121 -0.00122 2.09835 A5 2.09346 0.00014 0.00000 -0.00074 -0.00075 2.09271 A6 2.03343 0.00015 0.00000 -0.00032 -0.00033 2.03310 A7 2.01013 0.00007 0.00000 0.00062 0.00061 2.01075 A8 2.12013 0.00001 0.00000 -0.00024 -0.00024 2.11989 A9 2.15292 -0.00008 0.00000 -0.00038 -0.00038 2.15254 A10 2.01211 0.00038 0.00000 0.00026 0.00026 2.01237 A11 2.16507 -0.00023 0.00000 -0.00016 -0.00016 2.16491 A12 2.10583 -0.00016 0.00000 -0.00007 -0.00007 2.10576 A13 2.08760 -0.00053 0.00000 0.00015 0.00014 2.08774 A14 2.04555 0.00019 0.00000 0.00015 0.00015 2.04571 A15 1.58633 0.00076 0.00000 0.00021 0.00021 1.58653 A16 2.11636 0.00019 0.00000 -0.00077 -0.00077 2.11559 A17 1.69701 0.00109 0.00000 0.00309 0.00309 1.70010 A18 1.66858 -0.00134 0.00000 -0.00164 -0.00164 1.66694 A19 2.05988 0.00043 0.00000 0.00067 0.00067 2.06055 A20 2.09680 -0.00012 0.00000 0.00040 0.00040 2.09720 A21 2.11516 -0.00024 0.00000 -0.00066 -0.00066 2.11450 A22 2.15580 0.00000 0.00000 -0.00002 -0.00002 2.15578 A23 2.15454 0.00000 0.00000 -0.00001 -0.00001 2.15453 A24 1.97284 0.00000 0.00000 0.00003 0.00003 1.97287 A25 2.15397 0.00001 0.00000 -0.00006 -0.00006 2.15391 A26 2.15844 -0.00001 0.00000 0.00009 0.00009 2.15853 A27 1.97071 0.00000 0.00000 -0.00003 -0.00003 1.97067 A28 2.24555 -0.00013 0.00000 -0.00070 -0.00070 2.24485 A29 2.07827 0.00373 0.00000 0.00244 0.00244 2.08070 D1 0.46831 -0.00009 0.00000 0.00093 0.00092 0.46923 D2 -3.04100 -0.00040 0.00000 -0.00623 -0.00623 -3.04724 D3 -2.81168 0.00022 0.00000 0.00325 0.00325 -2.80843 D4 -0.03780 -0.00009 0.00000 -0.00391 -0.00391 -0.04171 D5 0.00345 0.00009 0.00000 0.00058 0.00057 0.00402 D6 2.98571 0.00050 0.00000 0.00339 0.00339 2.98910 D7 -3.00130 -0.00022 0.00000 -0.00166 -0.00166 -3.00296 D8 -0.01904 0.00019 0.00000 0.00116 0.00116 -0.01788 D9 -0.40826 0.00013 0.00000 -0.00454 -0.00454 -0.41280 D10 2.73016 -0.00012 0.00000 -0.00632 -0.00631 2.72384 D11 3.08886 0.00042 0.00000 0.00246 0.00246 3.09132 D12 -0.05591 0.00017 0.00000 0.00068 0.00068 -0.05523 D13 -0.07920 -0.00017 0.00000 0.00624 0.00624 -0.07296 D14 3.04276 -0.00045 0.00000 0.00795 0.00795 3.05071 D15 3.06564 0.00008 0.00000 0.00805 0.00805 3.07369 D16 -0.09559 -0.00019 0.00000 0.00976 0.00976 -0.08583 D17 -0.00899 0.00013 0.00000 0.00158 0.00158 -0.00741 D18 -3.13696 0.00012 0.00000 0.00125 0.00125 -3.13571 D19 3.12916 -0.00014 0.00000 -0.00034 -0.00034 3.12882 D20 0.00119 -0.00015 0.00000 -0.00067 -0.00067 0.00052 D21 0.53953 0.00011 0.00000 -0.00500 -0.00500 0.53454 D22 -2.87433 -0.00044 0.00000 -0.00698 -0.00698 -2.88132 D23 -1.18551 -0.00154 0.00000 -0.00871 -0.00871 -1.19421 D24 -2.58315 0.00037 0.00000 -0.00665 -0.00664 -2.58979 D25 0.28617 -0.00017 0.00000 -0.00863 -0.00863 0.27754 D26 1.97500 -0.00127 0.00000 -0.01036 -0.01035 1.96465 D27 -0.01112 0.00015 0.00000 -0.00027 -0.00027 -0.01138 D28 3.13365 0.00014 0.00000 -0.00034 -0.00034 3.13331 D29 3.10984 -0.00013 0.00000 0.00154 0.00154 3.11137 D30 -0.02858 -0.00014 0.00000 0.00147 0.00146 -0.02712 D31 -0.51308 -0.00006 0.00000 0.00129 0.00129 -0.51179 D32 2.78960 -0.00049 0.00000 -0.00166 -0.00166 2.78794 D33 2.91209 0.00051 0.00000 0.00321 0.00321 2.91530 D34 -0.06841 0.00008 0.00000 0.00026 0.00026 -0.06815 D35 1.14795 0.00137 0.00000 0.00336 0.00336 1.15132 D36 -1.83255 0.00093 0.00000 0.00041 0.00042 -1.83213 D37 1.19611 -0.00007 0.00000 0.00077 0.00077 1.19688 D38 -0.89840 0.00024 0.00000 0.00030 0.00030 -0.89809 D39 -3.03728 0.00012 0.00000 0.00084 0.00084 -3.03644 D40 1.86076 -0.00005 0.00000 -0.00479 -0.00479 1.85597 Item Value Threshold Converged? Maximum Force 0.003732 0.000450 NO RMS Force 0.000601 0.000300 NO Maximum Displacement 0.026134 0.001800 NO RMS Displacement 0.008025 0.001200 NO Predicted change in Energy=-2.542856D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.134817 1.378498 -0.019737 2 6 0 -1.499744 2.571794 -0.627582 3 6 0 -2.744173 2.652667 -1.420593 4 6 0 -3.234208 1.357341 -1.964697 5 6 0 -2.349830 0.186625 -1.713765 6 6 0 -1.567471 0.150868 -0.567232 7 1 0 -0.414389 1.374004 0.800844 8 1 0 -1.094894 3.516350 -0.259151 9 1 0 -2.538422 -0.715722 -2.298270 10 1 0 -1.173389 -0.785641 -0.185337 11 6 0 -4.393118 1.209771 -2.620752 12 6 0 -3.373791 3.820527 -1.618136 13 1 0 -5.082702 2.021941 -2.804583 14 1 0 -4.736363 0.265243 -3.018556 15 1 0 -3.025705 4.759046 -1.214555 16 1 0 -4.286242 3.919930 -2.185979 17 16 0 -0.271733 2.125450 -2.526045 18 8 0 1.081285 2.250542 -2.081393 19 8 0 -1.002030 0.908501 -2.914539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388021 0.000000 3 C 2.485143 1.477840 0.000000 4 C 2.861950 2.504224 1.487970 0.000000 5 C 2.401364 2.755262 2.514522 1.488512 0.000000 6 C 1.412096 2.422624 2.893416 2.487267 1.388490 7 H 1.091966 2.157103 3.463763 3.949668 3.388076 8 H 2.151586 1.091711 2.194315 3.485237 3.844195 9 H 3.398173 3.831163 3.486932 2.212008 1.091532 10 H 2.170808 3.402125 3.976831 3.464891 2.159955 11 C 4.172562 3.768216 2.498270 1.339872 2.458553 12 C 3.678504 2.460201 1.341394 2.491360 3.776624 13 H 4.873929 4.228388 2.789617 2.136359 3.467976 14 H 4.816989 4.638171 3.496012 2.135360 2.721065 15 H 4.053535 2.730781 2.135074 3.489668 4.648983 16 H 4.591618 3.465637 2.137696 2.778957 4.232049 17 S 2.753985 2.304647 2.759156 3.111489 2.955897 18 O 3.149920 2.979678 3.902882 4.408504 4.020877 19 O 2.935713 2.871313 2.882543 2.467038 1.944101 6 7 8 9 10 6 C 0.000000 7 H 2.167324 0.000000 8 H 3.412435 2.485220 0.000000 9 H 2.165691 4.299184 4.914490 0.000000 10 H 1.085446 2.492529 4.303340 2.516484 0.000000 11 C 3.650001 5.250198 4.666450 2.692846 4.503285 12 C 4.222983 4.538171 2.670719 4.662401 5.302025 13 H 4.567658 5.933976 4.961361 3.771540 5.479570 14 H 4.007985 5.873383 5.607523 2.512379 4.671859 15 H 4.876553 4.726447 2.486990 5.602228 5.935816 16 H 4.921167 5.513083 3.749700 4.955477 5.986219 17 S 3.068364 3.413680 2.784063 3.641706 3.842700 18 O 3.703677 3.363428 3.107827 4.684873 4.230483 19 O 2.530530 3.790263 3.722981 2.319135 3.216835 11 12 13 14 15 11 C 0.000000 12 C 2.976628 0.000000 13 H 1.081175 2.750081 0.000000 14 H 1.080832 4.056824 1.803253 0.000000 15 H 4.055189 1.079286 3.775072 5.135662 0.000000 16 H 2.746891 1.079302 2.149275 3.775252 1.799092 17 S 4.222944 3.649706 4.820138 4.861672 4.029912 18 O 5.598500 4.746279 6.210475 6.218095 4.889925 19 O 3.417097 3.973136 4.231279 3.790757 4.670321 16 17 18 19 16 H 0.000000 17 S 4.410452 0.000000 18 O 5.622112 1.429692 0.000000 19 O 4.515036 1.471471 2.614461 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571948 -0.376497 1.729466 2 6 0 0.205501 0.821347 1.131565 3 6 0 -1.051542 0.913763 0.359998 4 6 0 -1.560141 -0.376235 -0.179711 5 6 0 -0.680203 -1.554118 0.052601 6 6 0 0.121157 -1.599205 1.185603 7 1 0 1.306102 -0.388830 2.537709 8 1 0 0.623401 1.761765 1.495991 9 1 0 -0.885228 -2.453201 -0.531400 10 1 0 0.514805 -2.539759 1.557884 11 6 0 -2.731028 -0.513314 -0.816493 12 6 0 -1.675881 2.086775 0.176743 13 1 0 -3.417683 0.304409 -0.986116 14 1 0 -3.087828 -1.454055 -1.211331 15 1 0 -1.314184 3.021453 0.577257 16 1 0 -2.597057 2.194595 -0.375254 17 16 0 1.397937 0.372206 -0.788791 18 8 0 2.759158 0.486079 -0.366738 19 8 0 0.652319 -0.838176 -1.168603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588925 0.9422778 0.8590071 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 347.7651010996 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Endo\wlt_exercise 3_other DA_endo_postfrozen_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.004829 0.001106 -0.002203 Ang= 0.62 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) = 0.644063252872E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.61D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.34D-07 Max=6.89D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.63 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. Calling FoFJK, ICntrl= 100127 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 -0.000002141 -0.000007840 0.000010292 2 6 -0.000009675 0.000006360 0.000014030 3 6 -0.000013950 0.000004539 -0.000002812 4 6 0.000003141 0.000000497 0.000004467 5 6 0.000000352 0.000002391 0.000001981 6 6 0.000005294 0.000000238 -0.000001021 7 1 -0.000000206 -0.000000143 0.000000410 8 1 -0.000003507 0.000005668 0.000009855 9 1 -0.000001427 -0.000000170 0.000000049 10 1 -0.000000996 -0.000000568 -0.000000190 11 6 0.000000617 0.000001787 -0.000000886 12 6 -0.000000623 -0.000000729 0.000000600 13 1 0.000000164 -0.000000043 0.000000001 14 1 0.000000034 -0.000000031 0.000000169 15 1 -0.000000068 0.000000165 -0.000000043 16 1 -0.000000011 -0.000000126 -0.000000046 17 16 0.000017226 -0.000010780 -0.000034268 18 8 0.000002239 -0.000000348 0.000000433 19 8 0.000003537 -0.000000867 -0.000003022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034268 RMS 0.000006703 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000110387 RMS 0.000017727 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.06410 0.00216 0.01086 0.01138 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02516 0.02944 0.04199 0.04422 0.04655 Eigenvalues --- 0.06076 0.07779 0.07990 0.08516 0.08589 Eigenvalues --- 0.09253 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14121 0.14727 0.14867 0.16121 Eigenvalues --- 0.18473 0.22907 0.25904 0.26380 0.26833 Eigenvalues --- 0.26938 0.27187 0.27656 0.27936 0.28115 Eigenvalues --- 0.28728 0.36841 0.37731 0.39065 0.45015 Eigenvalues --- 0.49933 0.53990 0.61823 0.75673 0.76880 Eigenvalues --- 0.83833 Eigenvectors required to have negative eigenvalues: R12 R19 D1 D9 D3 1 0.77753 -0.21958 -0.18900 0.18259 -0.16070 R2 R1 D31 R10 D21 1 0.15866 -0.15181 0.14980 -0.14607 -0.14251 RFO step: Lambda0=2.894941897D-08 Lambda=-6.44524478D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016042 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62298 0.00001 0.00000 0.00002 0.00002 2.62300 R2 2.66847 0.00001 0.00000 -0.00004 -0.00004 2.66843 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.79271 0.00001 0.00000 -0.00001 -0.00001 2.79270 R5 2.06303 0.00001 0.00000 0.00000 0.00000 2.06304 R6 2.81186 0.00000 0.00000 -0.00001 -0.00001 2.81185 R7 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R8 2.81288 0.00001 0.00000 0.00003 0.00003 2.81291 R9 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R10 2.62387 0.00001 0.00000 0.00007 0.00007 2.62393 R11 2.06270 0.00000 0.00000 0.00001 0.00001 2.06271 R12 3.67382 0.00003 0.00000 -0.00077 -0.00077 3.67305 R13 2.05120 0.00000 0.00000 -0.00001 -0.00001 2.05119 R14 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03956 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R18 2.70173 0.00000 0.00000 -0.00002 -0.00002 2.70171 R19 2.78068 -0.00001 0.00000 0.00005 0.00005 2.78073 A1 2.09100 0.00000 0.00000 0.00001 0.00001 2.09101 A2 2.10143 0.00000 0.00000 -0.00001 -0.00001 2.10142 A3 2.08280 0.00000 0.00000 0.00001 0.00001 2.08281 A4 2.09835 -0.00001 0.00000 0.00002 0.00002 2.09838 A5 2.09271 0.00000 0.00000 -0.00002 -0.00002 2.09269 A6 2.03310 0.00000 0.00000 -0.00001 -0.00001 2.03309 A7 2.01075 0.00000 0.00000 -0.00002 -0.00002 2.01072 A8 2.11989 0.00000 0.00000 0.00002 0.00002 2.11991 A9 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A10 2.01237 0.00001 0.00000 0.00000 0.00000 2.01237 A11 2.16491 -0.00001 0.00000 -0.00001 -0.00001 2.16491 A12 2.10576 -0.00001 0.00000 0.00000 0.00000 2.10577 A13 2.08774 -0.00002 0.00000 -0.00004 -0.00004 2.08770 A14 2.04571 0.00000 0.00000 -0.00002 -0.00002 2.04569 A15 1.58653 0.00003 0.00000 0.00019 0.00019 1.58672 A16 2.11559 0.00001 0.00000 -0.00002 -0.00002 2.11557 A17 1.70010 0.00003 0.00000 0.00014 0.00014 1.70025 A18 1.66694 -0.00004 0.00000 -0.00004 -0.00004 1.66690 A19 2.06055 0.00001 0.00000 -0.00002 -0.00002 2.06052 A20 2.09720 0.00000 0.00000 0.00005 0.00005 2.09725 A21 2.11450 -0.00001 0.00000 -0.00002 -0.00002 2.11449 A22 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A23 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A26 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A27 1.97067 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24485 0.00000 0.00000 0.00001 0.00001 2.24486 A29 2.08070 0.00011 0.00000 0.00007 0.00007 2.08077 D1 0.46923 -0.00001 0.00000 0.00000 0.00000 0.46924 D2 -3.04724 -0.00001 0.00000 -0.00002 -0.00002 -3.04726 D3 -2.80843 0.00000 0.00000 0.00004 0.00004 -2.80839 D4 -0.04171 0.00000 0.00000 0.00001 0.00001 -0.04170 D5 0.00402 0.00001 0.00000 0.00004 0.00004 0.00406 D6 2.98910 0.00002 0.00000 0.00009 0.00009 2.98920 D7 -3.00296 0.00000 0.00000 0.00000 0.00000 -3.00296 D8 -0.01788 0.00001 0.00000 0.00006 0.00006 -0.01782 D9 -0.41280 0.00001 0.00000 0.00005 0.00005 -0.41275 D10 2.72384 0.00000 0.00000 0.00004 0.00004 2.72388 D11 3.09132 0.00001 0.00000 0.00008 0.00008 3.09140 D12 -0.05523 0.00000 0.00000 0.00008 0.00008 -0.05515 D13 -0.07296 -0.00001 0.00000 -0.00013 -0.00013 -0.07309 D14 3.05071 -0.00002 0.00000 -0.00010 -0.00010 3.05061 D15 3.07369 0.00000 0.00000 -0.00012 -0.00012 3.07357 D16 -0.08583 -0.00001 0.00000 -0.00009 -0.00009 -0.08592 D17 -0.00741 0.00000 0.00000 0.00001 0.00001 -0.00740 D18 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13571 D19 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D20 0.00052 0.00000 0.00000 0.00000 0.00000 0.00051 D21 0.53454 0.00000 0.00000 0.00016 0.00016 0.53469 D22 -2.88132 -0.00001 0.00000 -0.00017 -0.00017 -2.88149 D23 -1.19421 -0.00005 0.00000 -0.00011 -0.00011 -1.19432 D24 -2.58979 0.00001 0.00000 0.00013 0.00013 -2.58967 D25 0.27754 -0.00001 0.00000 -0.00020 -0.00020 0.27734 D26 1.96465 -0.00004 0.00000 -0.00014 -0.00014 1.96450 D27 -0.01138 0.00000 0.00000 -0.00002 -0.00002 -0.01140 D28 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D29 3.11137 0.00000 0.00000 0.00001 0.00001 3.11138 D30 -0.02712 0.00000 0.00000 0.00003 0.00003 -0.02709 D31 -0.51179 0.00000 0.00000 -0.00010 -0.00010 -0.51189 D32 2.78794 -0.00001 0.00000 -0.00017 -0.00017 2.78777 D33 2.91530 0.00002 0.00000 0.00023 0.00023 2.91553 D34 -0.06815 0.00000 0.00000 0.00017 0.00017 -0.06798 D35 1.15132 0.00005 0.00000 0.00019 0.00019 1.15151 D36 -1.83213 0.00003 0.00000 0.00013 0.00013 -1.83201 D37 1.19688 0.00000 0.00000 -0.00005 -0.00005 1.19683 D38 -0.89809 0.00001 0.00000 -0.00005 -0.00005 -0.89814 D39 -3.03644 0.00000 0.00000 -0.00004 -0.00004 -3.03648 D40 1.85597 0.00000 0.00000 -0.00010 -0.00010 1.85587 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000533 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-1.775151D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,7) 1.092 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4778 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,4) 1.488 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4885 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3399 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3885 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0915 -DE/DX = 0.0 ! ! R12 R(5,19) 1.9441 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0854 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0812 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0808 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0793 -DE/DX = 0.0 ! ! R17 R(12,16) 1.0793 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4297 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8057 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.4031 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.3356 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2268 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9034 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.4882 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2074 -DE/DX = 0.0 ! ! A8 A(2,3,12) 121.4605 -DE/DX = 0.0 ! ! A9 A(4,3,12) 123.3315 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.3003 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.0403 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.6513 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.6189 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.2103 -DE/DX = 0.0 ! ! A15 A(4,5,19) 90.9017 -DE/DX = 0.0 ! ! A16 A(6,5,9) 121.2143 -DE/DX = 0.0 ! ! A17 A(6,5,19) 97.4088 -DE/DX = 0.0 ! ! A18 A(9,5,19) 95.5086 -DE/DX = 0.0 ! ! A19 A(1,6,5) 118.0607 -DE/DX = 0.0 ! ! A20 A(1,6,10) 120.1608 -DE/DX = 0.0 ! ! A21 A(5,6,10) 121.1521 -DE/DX = 0.0 ! ! A22 A(4,11,13) 123.5172 -DE/DX = 0.0 ! ! A23 A(4,11,14) 123.4455 -DE/DX = 0.0 ! ! A24 A(13,11,14) 113.0371 -DE/DX = 0.0 ! ! A25 A(3,12,15) 123.4101 -DE/DX = 0.0 ! ! A26 A(3,12,16) 123.6748 -DE/DX = 0.0 ! ! A27 A(15,12,16) 112.9112 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6207 -DE/DX = 0.0 ! ! A29 A(5,19,17) 119.2154 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 26.885 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -174.5938 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -160.9111 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -2.3899 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2305 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 171.2628 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -172.0569 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -1.0245 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -23.6516 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 156.0646 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 177.1196 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) -3.1642 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -4.1804 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.7926 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 176.1094 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) -4.9176 -DE/DX = 0.0 ! ! D17 D(2,3,12,15) -0.4245 -DE/DX = 0.0 ! ! D18 D(2,3,12,16) -179.6631 -DE/DX = 0.0 ! ! D19 D(4,3,12,15) 179.2682 -DE/DX = 0.0 ! ! D20 D(4,3,12,16) 0.0295 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 30.6266 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -165.0873 -DE/DX = 0.0 ! ! D23 D(3,4,5,19) -68.4233 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) -148.3841 -DE/DX = 0.0 ! ! D25 D(11,4,5,9) 15.9019 -DE/DX = 0.0 ! ! D26 D(11,4,5,19) 112.5659 -DE/DX = 0.0 ! ! D27 D(3,4,11,13) -0.6523 -DE/DX = 0.0 ! ! D28 D(3,4,11,14) 179.5255 -DE/DX = 0.0 ! ! D29 D(5,4,11,13) 178.2684 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) -1.5538 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -29.3234 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 159.7374 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 167.0343 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -3.9049 -DE/DX = 0.0 ! ! D35 D(19,5,6,1) 65.9656 -DE/DX = 0.0 ! ! D36 D(19,5,6,10) -104.9735 -DE/DX = 0.0 ! ! D37 D(4,5,19,17) 68.5761 -DE/DX = 0.0 ! ! D38 D(6,5,19,17) -51.4568 -DE/DX = 0.0 ! ! D39 D(9,5,19,17) -173.9751 -DE/DX = 0.0 ! ! D40 D(18,17,19,5) 106.3393 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.134817 1.378498 -0.019737 2 6 0 -1.499744 2.571794 -0.627582 3 6 0 -2.744173 2.652667 -1.420593 4 6 0 -3.234208 1.357341 -1.964697 5 6 0 -2.349830 0.186625 -1.713765 6 6 0 -1.567471 0.150868 -0.567232 7 1 0 -0.414389 1.374004 0.800844 8 1 0 -1.094894 3.516350 -0.259151 9 1 0 -2.538422 -0.715722 -2.298270 10 1 0 -1.173389 -0.785641 -0.185337 11 6 0 -4.393118 1.209771 -2.620752 12 6 0 -3.373791 3.820527 -1.618136 13 1 0 -5.082702 2.021941 -2.804583 14 1 0 -4.736363 0.265243 -3.018556 15 1 0 -3.025705 4.759046 -1.214555 16 1 0 -4.286242 3.919930 -2.185979 17 16 0 -0.271733 2.125450 -2.526045 18 8 0 1.081285 2.250542 -2.081393 19 8 0 -1.002030 0.908501 -2.914539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388021 0.000000 3 C 2.485143 1.477840 0.000000 4 C 2.861950 2.504224 1.487970 0.000000 5 C 2.401364 2.755262 2.514522 1.488512 0.000000 6 C 1.412096 2.422624 2.893416 2.487267 1.388490 7 H 1.091966 2.157103 3.463763 3.949668 3.388076 8 H 2.151586 1.091711 2.194315 3.485237 3.844195 9 H 3.398173 3.831163 3.486932 2.212008 1.091532 10 H 2.170808 3.402125 3.976831 3.464891 2.159955 11 C 4.172562 3.768216 2.498270 1.339872 2.458553 12 C 3.678504 2.460201 1.341394 2.491360 3.776624 13 H 4.873929 4.228388 2.789617 2.136359 3.467976 14 H 4.816989 4.638171 3.496012 2.135360 2.721065 15 H 4.053535 2.730781 2.135074 3.489668 4.648983 16 H 4.591618 3.465637 2.137696 2.778957 4.232049 17 S 2.753985 2.304647 2.759156 3.111489 2.955897 18 O 3.149920 2.979678 3.902882 4.408504 4.020877 19 O 2.935713 2.871313 2.882543 2.467038 1.944101 6 7 8 9 10 6 C 0.000000 7 H 2.167324 0.000000 8 H 3.412435 2.485220 0.000000 9 H 2.165691 4.299184 4.914490 0.000000 10 H 1.085446 2.492529 4.303340 2.516484 0.000000 11 C 3.650001 5.250198 4.666450 2.692846 4.503285 12 C 4.222983 4.538171 2.670719 4.662401 5.302025 13 H 4.567658 5.933976 4.961361 3.771540 5.479570 14 H 4.007985 5.873383 5.607523 2.512379 4.671859 15 H 4.876553 4.726447 2.486990 5.602228 5.935816 16 H 4.921167 5.513083 3.749700 4.955477 5.986219 17 S 3.068364 3.413680 2.784063 3.641706 3.842700 18 O 3.703677 3.363428 3.107827 4.684873 4.230483 19 O 2.530530 3.790263 3.722981 2.319135 3.216835 11 12 13 14 15 11 C 0.000000 12 C 2.976628 0.000000 13 H 1.081175 2.750081 0.000000 14 H 1.080832 4.056824 1.803253 0.000000 15 H 4.055189 1.079286 3.775072 5.135662 0.000000 16 H 2.746891 1.079302 2.149275 3.775252 1.799092 17 S 4.222944 3.649706 4.820138 4.861672 4.029912 18 O 5.598500 4.746279 6.210475 6.218095 4.889925 19 O 3.417097 3.973136 4.231279 3.790757 4.670321 16 17 18 19 16 H 0.000000 17 S 4.410452 0.000000 18 O 5.622112 1.429692 0.000000 19 O 4.515036 1.471471 2.614461 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571948 -0.376497 1.729466 2 6 0 0.205501 0.821347 1.131565 3 6 0 -1.051542 0.913763 0.359998 4 6 0 -1.560141 -0.376235 -0.179711 5 6 0 -0.680203 -1.554118 0.052601 6 6 0 0.121157 -1.599205 1.185603 7 1 0 1.306102 -0.388830 2.537709 8 1 0 0.623401 1.761765 1.495991 9 1 0 -0.885228 -2.453201 -0.531400 10 1 0 0.514805 -2.539759 1.557884 11 6 0 -2.731028 -0.513314 -0.816493 12 6 0 -1.675881 2.086775 0.176743 13 1 0 -3.417683 0.304409 -0.986116 14 1 0 -3.087828 -1.454055 -1.211331 15 1 0 -1.314184 3.021453 0.577257 16 1 0 -2.597057 2.194595 -0.375254 17 16 0 1.397937 0.372206 -0.788791 18 8 0 2.759158 0.486079 -0.366738 19 8 0 0.652319 -0.838176 -1.168603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588925 0.9422778 0.8590071 ********************************************************************** 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 -- -1.17073 -1.10936 -1.07008 -1.01844 -0.99500 Alpha occ. eigenvalues -- -0.90241 -0.85087 -0.77492 -0.74982 -0.71957 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58616 -0.54762 Alpha occ. eigenvalues -- -0.54386 -0.52824 -0.52117 -0.51494 -0.49413 Alpha occ. eigenvalues -- -0.47358 -0.45719 -0.44427 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40589 -0.37557 -0.35052 -0.31416 Alpha virt. eigenvalues -- -0.03288 -0.01500 0.01499 0.02436 0.04754 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13077 0.13464 0.14823 Alpha virt. eigenvalues -- 0.16323 0.16933 0.18461 0.19320 0.20271 Alpha virt. eigenvalues -- 0.20749 0.20904 0.21112 0.21596 0.21939 Alpha virt. eigenvalues -- 0.22190 0.22621 0.23367 0.26999 0.28012 Alpha virt. eigenvalues -- 0.28581 0.29141 0.32248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996889 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349634 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900582 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.008046 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877235 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353647 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853425 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828579 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854855 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.827422 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.327590 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.400756 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839670 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841804 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838673 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838100 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810095 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628765 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.624234 Mulliken charges: 1 1 C 0.003111 2 C -0.349634 3 C 0.099418 4 C -0.008046 5 C 0.122765 6 C -0.353647 7 H 0.146575 8 H 0.171421 9 H 0.145145 10 H 0.172578 11 C -0.327590 12 C -0.400756 13 H 0.160330 14 H 0.158196 15 H 0.161327 16 H 0.161900 17 S 1.189905 18 O -0.628765 19 O -0.624234 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149685 2 C -0.178213 3 C 0.099418 4 C -0.008046 5 C 0.267911 6 C -0.181069 11 C -0.009064 12 C -0.077528 17 S 1.189905 18 O -0.628765 19 O -0.624234 APT charges: 1 1 C 0.309424 2 C -0.612311 3 C 0.219113 4 C -0.023503 5 C 0.338811 6 C -0.744387 7 H 0.163285 8 H 0.185995 9 H 0.145228 10 H 0.217044 11 C -0.397938 12 C -0.519240 13 H 0.166717 14 H 0.215843 15 H 0.218234 16 H 0.170379 17 S 1.275711 18 O -0.762043 19 O -0.566389 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472709 2 C -0.426316 3 C 0.219113 4 C -0.023503 5 C 0.484040 6 C -0.527343 11 C -0.015378 12 C -0.130627 17 S 1.275711 18 O -0.762043 19 O -0.566389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4738 Y= 0.3401 Z= 0.0834 Tot= 2.4985 N-N= 3.477651010996D+02 E-N=-6.237577986665D+02 KE=-3.449013129035D+01 Exact polarizability: 120.740 11.418 119.320 18.447 3.484 76.838 Approx polarizability: 95.250 15.573 98.083 20.935 3.372 65.967 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -453.2562 -2.2417 -1.7725 -0.2528 0.1357 0.2761 Low frequencies --- 1.3197 57.3890 91.9054 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2467946 41.3825475 34.4066007 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 -- -453.2562 57.3890 91.9054 Red. masses -- 9.1952 3.7856 7.4143 Frc consts -- 1.1130 0.0073 0.0369 IR Inten -- 35.5509 0.1062 6.8410 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.01 -0.03 -0.06 -0.01 -0.06 -0.15 0.10 2 6 -0.20 0.01 0.32 -0.04 -0.04 0.03 0.03 -0.11 0.11 3 6 -0.01 -0.02 0.02 0.02 -0.01 -0.06 0.10 -0.02 0.01 4 6 -0.01 -0.03 0.04 -0.04 -0.03 0.04 0.04 0.01 -0.01 5 6 -0.35 -0.17 0.37 0.02 -0.01 -0.08 -0.03 -0.05 0.01 6 6 -0.07 -0.05 -0.04 0.02 -0.04 -0.08 -0.10 -0.11 0.06 7 1 0.19 -0.05 -0.16 -0.06 -0.08 0.02 -0.10 -0.20 0.13 8 1 -0.11 0.04 0.14 -0.07 -0.05 0.09 0.06 -0.15 0.15 9 1 -0.28 -0.10 0.24 0.05 0.03 -0.14 -0.07 -0.03 0.00 10 1 0.24 0.03 -0.12 0.06 -0.05 -0.14 -0.18 -0.14 0.07 11 6 0.00 0.02 -0.02 -0.16 -0.07 0.27 0.06 0.09 -0.06 12 6 0.01 -0.01 -0.02 0.14 0.02 -0.25 0.25 0.04 -0.13 13 1 0.08 0.05 -0.14 -0.22 -0.09 0.40 0.11 0.13 -0.07 14 1 -0.04 0.02 0.03 -0.21 -0.08 0.34 0.01 0.12 -0.08 15 1 -0.01 -0.01 0.01 0.18 0.04 -0.32 0.32 0.02 -0.13 16 1 0.05 0.00 -0.08 0.20 0.03 -0.35 0.33 0.12 -0.24 17 16 0.09 -0.04 -0.11 0.02 0.05 0.04 -0.11 -0.01 0.00 18 8 0.02 0.04 -0.02 0.01 -0.01 0.08 -0.09 0.41 -0.20 19 8 0.27 0.16 -0.27 0.00 0.09 -0.04 0.06 -0.16 0.13 4 5 6 A A A Frequencies -- 145.7803 175.8892 223.0732 Red. masses -- 6.3135 10.7417 5.6711 Frc consts -- 0.0791 0.1958 0.1663 IR Inten -- 4.2275 6.3352 16.4334 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.09 0.20 0.02 -0.14 -0.10 0.05 0.13 2 6 -0.01 -0.01 0.14 0.11 0.02 -0.10 -0.19 0.08 0.29 3 6 0.04 -0.03 0.05 0.06 0.03 0.00 -0.04 0.09 0.09 4 6 0.06 -0.04 0.05 0.04 0.02 0.03 0.10 0.08 -0.03 5 6 0.06 -0.04 0.10 0.00 -0.01 0.04 0.20 0.11 -0.16 6 6 0.13 -0.02 0.05 0.14 0.01 -0.06 0.12 0.06 -0.10 7 1 0.08 0.00 0.08 0.33 0.04 -0.25 -0.19 0.02 0.21 8 1 -0.07 -0.01 0.19 0.16 0.02 -0.15 -0.23 0.07 0.35 9 1 0.06 -0.05 0.13 -0.10 -0.03 0.11 0.21 0.13 -0.20 10 1 0.19 -0.01 0.01 0.19 0.02 -0.09 0.21 0.07 -0.20 11 6 0.19 -0.03 -0.18 0.05 0.07 0.01 0.06 0.01 0.06 12 6 0.15 -0.01 -0.17 0.10 0.05 0.01 -0.05 0.07 0.00 13 1 0.24 -0.02 -0.33 0.09 0.10 -0.01 -0.06 -0.06 0.22 14 1 0.26 -0.03 -0.25 0.00 0.08 0.02 0.14 0.01 -0.01 15 1 0.16 0.01 -0.23 0.16 0.04 -0.02 -0.18 0.07 0.11 16 1 0.23 -0.01 -0.30 0.08 0.08 0.05 0.06 0.05 -0.19 17 16 -0.14 0.10 0.02 -0.13 -0.07 -0.12 -0.04 -0.11 -0.05 18 8 -0.09 -0.22 -0.04 -0.35 0.12 0.55 -0.06 -0.06 -0.05 19 8 -0.23 0.17 -0.06 0.03 -0.16 -0.14 0.06 -0.16 -0.08 7 8 9 A A A Frequencies -- 261.7484 307.3528 329.2994 Red. masses -- 4.4650 12.7439 2.6941 Frc consts -- 0.1802 0.7093 0.1721 IR Inten -- 0.1911 57.4290 7.4831 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.01 -0.17 0.06 -0.03 -0.09 -0.02 -0.01 0.05 2 6 -0.07 0.03 0.03 -0.01 0.00 -0.01 0.04 0.00 0.02 3 6 -0.10 0.00 0.07 0.00 0.00 -0.01 0.06 -0.04 0.01 4 6 -0.10 0.00 0.07 0.03 -0.01 -0.03 0.06 -0.03 0.01 5 6 -0.07 0.01 0.01 -0.05 -0.05 0.02 0.04 -0.04 -0.01 6 6 0.19 0.01 -0.17 -0.01 -0.04 -0.03 0.00 -0.01 0.04 7 1 0.37 0.01 -0.33 0.17 -0.05 -0.19 -0.07 -0.02 0.10 8 1 -0.15 0.04 0.09 -0.06 -0.01 0.08 0.05 0.00 0.01 9 1 -0.18 0.00 0.06 -0.05 -0.03 -0.02 0.06 -0.03 -0.01 10 1 0.36 0.02 -0.34 0.05 -0.04 -0.07 -0.04 -0.01 0.08 11 6 -0.04 0.10 -0.08 -0.04 0.16 0.05 0.01 0.24 0.05 12 6 -0.06 0.00 -0.11 -0.06 -0.04 -0.05 -0.14 -0.17 -0.10 13 1 0.02 0.15 -0.10 0.06 0.27 0.15 0.18 0.42 0.17 14 1 -0.05 0.15 -0.18 -0.20 0.23 0.03 -0.22 0.37 -0.03 15 1 -0.06 0.05 -0.23 -0.15 -0.01 -0.03 -0.37 -0.05 -0.18 16 1 -0.03 -0.05 -0.17 -0.04 -0.10 -0.10 -0.15 -0.43 -0.15 17 16 0.01 -0.08 0.14 -0.18 0.30 -0.02 0.03 -0.01 -0.04 18 8 0.05 0.06 -0.06 -0.05 -0.35 -0.06 0.00 0.03 0.02 19 8 -0.03 -0.05 0.11 0.49 -0.25 0.21 -0.06 0.03 -0.01 10 11 12 A A A Frequencies -- 340.1970 402.0439 429.1102 Red. masses -- 11.7695 2.5724 3.0366 Frc consts -- 0.8025 0.2450 0.3294 IR Inten -- 82.1136 0.1833 7.8678 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.01 0.08 -0.08 -0.10 -0.05 0.01 0.06 2 6 -0.13 -0.06 0.14 0.05 0.00 0.05 0.07 -0.01 -0.09 3 6 -0.15 -0.03 0.21 0.03 0.12 0.08 -0.11 -0.04 0.19 4 6 -0.16 0.01 0.14 0.07 0.12 0.03 -0.12 -0.03 0.20 5 6 0.01 0.08 -0.03 -0.03 0.05 -0.02 0.04 0.05 -0.03 6 6 -0.02 -0.07 0.01 -0.14 -0.06 0.03 -0.03 0.03 0.03 7 1 0.16 -0.11 -0.13 0.25 -0.17 -0.25 -0.12 0.02 0.12 8 1 -0.12 -0.09 0.16 0.14 -0.05 0.08 0.16 -0.01 -0.21 9 1 0.02 0.11 -0.10 -0.10 0.09 -0.06 0.13 0.10 -0.13 10 1 -0.04 -0.10 -0.07 -0.36 -0.11 0.13 -0.05 0.01 0.02 11 6 -0.02 -0.05 -0.10 0.10 -0.09 0.04 0.00 0.02 -0.05 12 6 0.03 0.03 -0.06 -0.12 0.01 -0.08 0.02 -0.01 -0.06 13 1 -0.12 -0.13 -0.08 -0.10 -0.27 0.02 -0.09 -0.02 0.13 14 1 0.19 -0.04 -0.33 0.32 -0.19 0.06 0.22 0.11 -0.46 15 1 0.13 0.04 -0.19 -0.35 0.13 -0.16 0.27 0.08 -0.50 16 1 0.09 0.06 -0.15 -0.08 -0.24 -0.20 -0.12 -0.07 0.17 17 16 0.19 0.09 -0.37 -0.01 -0.01 0.02 0.00 0.00 0.01 18 8 0.04 -0.01 0.14 0.00 0.00 0.00 0.02 0.00 -0.01 19 8 -0.13 0.00 0.42 0.00 0.00 -0.03 0.10 -0.03 -0.15 13 14 15 A A A Frequencies -- 454.9105 492.4217 550.1794 Red. masses -- 2.7982 3.6327 3.5545 Frc consts -- 0.3412 0.5190 0.6339 IR Inten -- 7.3099 3.6314 2.4757 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.06 -0.02 0.04 0.01 0.15 -0.11 0.11 -0.12 2 6 -0.03 0.03 0.09 0.17 0.01 0.08 0.05 0.20 0.06 3 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 0.08 -0.04 0.04 4 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 0.09 -0.06 0.03 5 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 -0.09 -0.18 -0.11 6 6 -0.13 0.12 0.10 0.02 0.14 -0.12 -0.10 0.07 -0.14 7 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 -0.14 -0.05 -0.08 8 1 -0.10 0.09 0.01 0.14 0.03 0.06 0.04 0.19 0.08 9 1 0.16 -0.03 0.00 -0.14 0.10 0.03 -0.12 -0.18 -0.07 10 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 0.15 -0.02 11 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 0.10 -0.03 0.04 12 6 0.08 -0.08 0.01 0.02 -0.16 0.00 0.07 -0.06 0.03 13 1 -0.17 0.02 0.27 -0.20 -0.21 -0.30 -0.07 -0.09 0.40 14 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 0.27 0.06 -0.32 15 1 0.07 -0.15 0.20 -0.16 -0.05 -0.11 0.26 -0.01 -0.26 16 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 -0.11 -0.11 0.33 17 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 18 8 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 19 8 0.01 0.00 -0.04 0.02 -0.02 0.03 -0.04 0.02 0.10 16 17 18 A A A Frequencies -- 599.2535 604.6177 721.5773 Red. masses -- 1.1493 1.4051 3.4742 Frc consts -- 0.2432 0.3026 1.0658 IR Inten -- 6.5196 4.0125 4.1403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.02 0.04 -0.03 0.04 0.00 0.00 0.07 2 6 0.04 0.00 -0.06 -0.02 -0.06 0.00 0.03 -0.05 -0.06 3 6 -0.02 0.00 0.04 0.02 0.02 -0.08 -0.18 -0.03 0.26 4 6 0.01 0.01 0.00 0.02 0.04 -0.09 0.16 0.05 -0.26 5 6 -0.04 -0.02 0.03 -0.01 0.03 0.06 -0.05 -0.05 0.01 6 6 0.03 0.00 -0.02 0.05 -0.03 0.03 0.03 0.04 -0.05 7 1 -0.09 0.02 0.07 0.01 0.02 0.06 -0.04 0.00 0.10 8 1 0.12 0.00 -0.14 -0.08 -0.06 0.08 0.23 -0.03 -0.33 9 1 -0.08 -0.03 0.06 -0.10 -0.02 0.16 -0.25 -0.17 0.26 10 1 0.11 0.02 -0.07 0.03 -0.05 -0.01 0.06 0.04 -0.08 11 6 0.01 0.00 0.00 -0.03 0.01 0.00 0.01 -0.01 0.04 12 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 0.03 -0.03 13 1 -0.16 -0.08 0.30 -0.32 -0.12 0.54 0.07 0.03 -0.03 14 1 0.18 0.06 -0.30 0.22 0.11 -0.47 -0.21 -0.08 0.41 15 1 -0.30 -0.08 0.45 0.12 0.06 -0.24 0.21 0.10 -0.39 16 1 0.31 0.08 -0.51 -0.22 -0.04 0.30 -0.04 0.01 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 0.02 0.02 19 20 21 A A A Frequencies -- 783.7412 824.2715 840.9444 Red. masses -- 1.3363 5.2225 3.0407 Frc consts -- 0.4836 2.0906 1.2669 IR Inten -- 115.6767 0.1228 1.1994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 0.19 -0.01 0.24 -0.06 0.02 -0.04 2 6 0.00 -0.02 0.01 -0.06 -0.21 -0.02 -0.12 -0.06 -0.09 3 6 0.01 0.01 -0.02 -0.04 0.04 -0.15 -0.02 -0.15 -0.03 4 6 0.01 -0.01 -0.02 0.04 -0.08 0.15 0.09 0.11 0.05 5 6 0.02 0.01 0.01 -0.09 -0.10 -0.14 -0.04 0.18 0.03 6 6 -0.06 -0.02 0.03 -0.11 0.27 -0.13 -0.05 0.02 0.01 7 1 0.32 -0.04 -0.28 0.27 -0.14 0.14 0.07 0.14 -0.16 8 1 0.31 -0.01 -0.36 -0.03 -0.12 -0.25 -0.31 0.02 -0.04 9 1 0.40 0.14 -0.34 -0.16 -0.19 0.04 -0.21 0.22 0.02 10 1 0.41 0.04 -0.31 -0.25 0.16 -0.19 0.14 -0.01 -0.29 11 6 0.00 0.00 -0.01 0.14 -0.02 0.06 0.13 0.07 0.09 12 6 0.00 0.01 0.00 -0.09 0.08 -0.04 0.04 -0.18 -0.01 13 1 -0.02 0.00 0.06 0.29 0.12 0.08 -0.01 -0.10 -0.02 14 1 -0.01 0.01 -0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 15 1 -0.01 0.02 -0.02 0.02 -0.02 0.13 0.33 -0.33 0.12 16 1 -0.04 -0.01 0.05 -0.11 0.30 0.06 0.06 0.08 0.05 17 16 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 8 -0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 19 8 0.03 0.07 0.06 0.00 0.01 0.02 -0.01 -0.01 0.00 22 23 24 A A A Frequencies -- 863.6019 920.2445 945.9397 Red. masses -- 2.6217 1.4088 1.5571 Frc consts -- 1.1520 0.7029 0.8209 IR Inten -- 4.6556 4.4321 7.6683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.04 0.08 -0.01 -0.04 -0.02 -0.02 -0.03 2 6 0.02 0.02 0.02 0.06 -0.01 -0.07 0.03 0.04 0.03 3 6 0.01 0.03 0.00 -0.03 0.01 0.03 0.00 0.00 -0.01 4 6 0.00 -0.02 -0.02 0.02 -0.01 -0.02 0.01 -0.04 0.01 5 6 -0.01 -0.04 -0.01 -0.03 0.00 0.02 0.01 0.14 0.02 6 6 -0.09 0.02 0.08 -0.08 0.03 0.04 -0.02 -0.02 -0.01 7 1 0.34 -0.07 -0.31 -0.27 0.01 0.27 -0.03 -0.10 -0.02 8 1 -0.05 -0.01 0.18 -0.47 -0.01 0.55 0.16 0.01 -0.05 9 1 -0.04 -0.12 0.12 0.25 0.07 -0.19 -0.28 0.07 0.20 10 1 0.62 0.09 -0.44 0.28 0.05 -0.26 -0.05 -0.09 -0.17 11 6 -0.01 -0.02 -0.01 0.02 -0.02 0.00 0.04 -0.13 -0.01 12 6 0.00 0.03 0.01 -0.01 0.02 0.01 -0.02 -0.01 -0.02 13 1 0.02 0.02 0.05 0.09 0.06 0.08 0.44 0.33 0.29 14 1 -0.07 0.02 -0.05 -0.09 0.03 -0.01 -0.48 0.20 -0.21 15 1 -0.05 0.06 -0.04 -0.03 0.05 -0.05 0.10 -0.08 0.06 16 1 -0.02 -0.04 0.02 0.04 0.00 -0.08 -0.02 0.15 0.02 17 16 0.01 0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 18 8 0.14 0.03 0.04 -0.03 0.00 -0.01 -0.01 0.00 0.00 19 8 -0.11 -0.18 -0.10 0.02 0.04 0.01 0.01 0.01 0.00 25 26 27 A A A Frequencies -- 950.0894 981.7766 988.0620 Red. masses -- 1.5578 1.6265 1.5646 Frc consts -- 0.8285 0.9237 0.9000 IR Inten -- 3.4843 13.6054 43.9339 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.01 0.09 0.01 -0.07 0.08 -0.01 -0.08 2 6 0.09 0.07 0.07 -0.09 -0.01 0.04 -0.05 0.00 0.04 3 6 -0.04 0.00 -0.02 0.00 -0.01 -0.01 0.00 0.00 -0.01 4 6 0.00 0.01 -0.01 0.02 0.01 -0.01 -0.02 -0.01 0.02 5 6 -0.01 -0.02 0.02 -0.08 0.02 0.05 0.09 0.00 -0.06 6 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 -0.09 -0.01 0.07 7 1 -0.16 -0.15 0.19 -0.39 0.10 0.36 -0.36 0.03 0.31 8 1 0.19 0.03 0.00 0.20 0.04 -0.41 0.21 0.01 -0.29 9 1 0.14 0.03 -0.12 0.35 0.21 -0.41 -0.36 -0.20 0.41 10 1 0.05 -0.03 -0.03 -0.09 -0.03 0.00 0.36 0.04 -0.25 11 6 -0.02 0.04 0.00 0.03 -0.03 0.00 -0.02 0.03 0.00 12 6 -0.12 -0.04 -0.08 0.04 0.01 0.01 0.02 0.01 0.00 13 1 -0.14 -0.10 -0.06 0.08 0.06 0.15 -0.09 -0.07 -0.14 14 1 0.12 -0.06 0.07 -0.08 0.03 -0.01 0.12 -0.04 0.01 15 1 0.42 -0.31 0.19 -0.12 0.06 -0.01 -0.10 0.03 0.04 16 1 -0.07 0.65 0.07 -0.03 -0.20 0.06 -0.03 -0.09 0.05 17 16 0.00 0.01 0.00 -0.01 0.03 0.00 0.01 0.00 0.00 18 8 0.02 0.00 0.01 0.07 0.01 0.02 -0.03 -0.01 -0.01 19 8 -0.01 -0.02 -0.01 -0.05 -0.07 -0.01 0.02 0.03 0.00 28 29 30 A A A Frequencies -- 1026.0107 1039.1583 1137.2868 Red. masses -- 1.3821 1.3604 1.5415 Frc consts -- 0.8572 0.8655 1.1747 IR Inten -- 50.1326 115.9693 13.2734 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 -0.06 -0.04 -0.10 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 3 6 0.03 0.01 -0.05 0.01 0.00 -0.01 0.03 0.03 0.02 4 6 -0.01 -0.01 0.02 0.02 0.01 -0.05 0.00 -0.02 0.00 5 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.05 0.05 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 7 1 -0.03 0.01 0.03 -0.01 0.00 0.01 -0.10 -0.14 -0.06 8 1 0.06 0.00 -0.08 0.02 0.00 -0.03 0.42 -0.39 0.29 9 1 -0.03 0.00 0.01 0.06 0.01 -0.03 0.48 -0.25 0.33 10 1 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.07 0.22 0.16 11 6 0.02 0.01 -0.05 -0.07 -0.03 0.14 0.00 0.01 0.00 12 6 -0.08 -0.02 0.14 -0.02 -0.01 0.04 -0.01 -0.02 -0.01 13 1 -0.10 -0.04 0.18 0.30 0.13 -0.57 0.00 0.00 0.01 14 1 -0.09 -0.04 0.18 0.30 0.13 -0.58 0.04 -0.02 0.02 15 1 0.33 0.11 -0.56 0.11 0.03 -0.18 0.07 -0.06 0.03 16 1 0.34 0.08 -0.55 0.11 0.03 -0.17 -0.01 0.02 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1146.7283 1160.5628 1182.5720 Red. masses -- 1.4845 11.1996 1.0783 Frc consts -- 1.1501 8.8877 0.8885 IR Inten -- 40.8328 200.9558 2.6771 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 2 6 -0.04 -0.06 -0.01 0.00 0.05 0.02 -0.02 0.02 -0.01 3 6 0.07 0.03 0.05 -0.02 -0.01 -0.01 0.04 0.03 0.03 4 6 -0.02 0.10 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.00 5 6 -0.01 -0.07 -0.05 -0.08 0.00 0.05 -0.02 -0.01 -0.02 6 6 0.01 0.00 0.03 0.03 0.01 0.00 0.00 -0.02 0.01 7 1 0.02 0.49 0.00 0.01 -0.23 -0.01 0.05 0.70 -0.01 8 1 0.15 -0.18 0.12 -0.08 0.17 -0.26 0.15 -0.10 0.13 9 1 -0.30 0.16 -0.28 0.33 -0.07 0.01 0.15 -0.14 0.11 10 1 0.33 0.28 0.39 -0.23 -0.21 -0.28 -0.31 -0.32 -0.43 11 6 -0.01 -0.05 -0.02 0.01 0.02 0.01 -0.01 0.00 0.00 12 6 -0.02 -0.04 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 13 1 0.08 0.06 0.04 -0.01 -0.01 0.03 -0.03 -0.02 -0.02 14 1 -0.20 0.07 -0.09 0.10 -0.04 0.04 0.01 -0.01 0.01 15 1 0.16 -0.13 0.07 -0.05 0.06 -0.05 0.05 -0.03 0.02 16 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 17 16 0.02 0.01 0.01 0.33 0.14 0.11 0.00 0.00 0.00 18 8 -0.04 0.00 -0.01 -0.53 -0.05 -0.16 0.00 0.00 0.00 19 8 0.00 -0.01 -0.01 -0.11 -0.21 -0.08 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1244.5106 1305.5643 1328.9132 Red. masses -- 1.3881 1.3337 1.2449 Frc consts -- 1.2667 1.3393 1.2954 IR Inten -- 0.3003 15.3301 17.5577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.01 0.05 0.00 0.02 0.01 0.03 2 6 -0.02 -0.02 -0.01 -0.07 0.01 -0.05 0.02 0.04 0.00 3 6 0.08 0.04 0.05 0.02 0.04 0.02 -0.07 -0.01 -0.04 4 6 -0.03 0.12 0.02 0.01 0.06 0.01 -0.04 0.07 -0.01 5 6 -0.01 -0.03 -0.02 0.05 -0.08 0.03 -0.01 -0.02 -0.03 6 6 0.00 -0.02 -0.01 0.02 0.04 0.04 0.00 -0.04 0.01 7 1 -0.01 -0.05 0.00 -0.02 -0.43 0.02 0.03 0.01 0.03 8 1 -0.47 0.33 -0.39 0.11 -0.12 0.10 0.12 -0.05 0.10 9 1 0.43 -0.35 0.32 -0.11 0.07 -0.12 0.10 -0.11 0.07 10 1 0.02 -0.01 0.02 -0.21 -0.21 -0.32 0.03 -0.01 0.03 11 6 0.00 -0.04 -0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.02 12 6 -0.02 -0.03 -0.02 -0.01 0.00 -0.01 0.00 0.03 0.00 13 1 0.07 0.06 0.05 -0.18 -0.19 -0.13 0.33 0.35 0.25 14 1 -0.14 0.05 -0.05 -0.32 0.18 -0.13 0.36 -0.22 0.14 15 1 0.11 -0.09 0.05 0.33 -0.20 0.17 0.32 -0.18 0.17 16 1 0.00 0.10 0.02 0.00 -0.34 -0.06 -0.02 -0.50 -0.10 17 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.2684 1371.2659 1435.2431 Red. masses -- 1.3860 2.4107 4.2105 Frc consts -- 1.4757 2.6708 5.1102 IR Inten -- 5.1501 31.9510 6.5598 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 2 6 -0.06 0.00 -0.04 0.03 0.06 0.01 0.19 -0.13 0.17 3 6 0.06 -0.01 0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 4 6 -0.04 0.06 -0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 5 6 0.04 -0.07 0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 6 6 0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 0.00 7 1 -0.02 -0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 8 1 0.09 -0.10 0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 9 1 -0.12 0.06 -0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 10 1 -0.15 -0.15 -0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 11 6 -0.05 -0.02 -0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 12 6 0.02 -0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 13 1 0.27 0.31 0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 14 1 0.31 -0.21 0.12 -0.36 0.24 -0.13 0.00 0.00 0.00 15 1 -0.32 0.15 -0.17 -0.39 0.19 -0.19 0.01 0.00 0.01 16 1 0.03 0.45 0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1500.0114 1604.9483 1763.8525 Red. masses -- 10.2228 8.7247 9.9427 Frc consts -- 13.5521 13.2410 18.2255 IR Inten -- 258.6015 48.8167 7.7041 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.52 0.01 -0.11 0.39 -0.17 0.01 -0.02 0.00 2 6 0.11 -0.29 0.03 0.18 -0.34 0.18 0.05 -0.02 0.04 3 6 0.00 0.04 0.03 -0.03 -0.03 -0.02 -0.27 0.57 -0.07 4 6 -0.03 0.01 0.00 -0.01 -0.04 -0.01 -0.27 -0.10 -0.16 5 6 0.28 0.02 0.22 -0.26 0.06 -0.29 0.00 -0.02 0.00 6 6 -0.29 -0.28 -0.39 0.23 -0.04 0.31 0.02 0.01 0.02 7 1 -0.06 0.09 0.05 -0.12 -0.30 -0.09 0.00 0.01 0.03 8 1 -0.02 -0.20 0.17 -0.12 -0.08 -0.08 -0.09 0.08 -0.06 9 1 0.12 0.01 0.23 0.04 -0.18 -0.02 -0.06 0.00 -0.04 10 1 -0.10 0.01 0.01 -0.09 -0.28 -0.18 0.00 -0.01 0.01 11 6 -0.03 0.00 -0.02 0.06 0.00 0.03 0.21 0.03 0.11 12 6 -0.02 -0.01 -0.02 -0.04 0.06 -0.01 0.23 -0.43 0.06 13 1 0.02 0.04 0.02 0.02 -0.05 -0.02 0.08 -0.10 0.02 14 1 0.00 -0.02 0.01 0.00 0.03 0.01 0.08 0.09 0.05 15 1 0.02 -0.03 0.03 0.03 0.02 0.02 -0.08 -0.23 -0.09 16 1 -0.01 0.05 -0.02 -0.05 -0.03 -0.03 0.22 -0.01 0.13 17 16 0.01 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.08 -0.08 0.02 0.01 0.00 0.00 0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1768.1950 2723.4179 2729.5696 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0618 4.7830 4.8046 IR Inten -- 7.0305 37.1519 41.5783 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 3 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.54 0.04 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.05 0.03 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.01 0.00 0.01 0.05 0.00 0.05 8 1 -0.05 0.00 -0.03 -0.01 -0.02 -0.01 -0.06 -0.14 -0.05 9 1 0.09 -0.05 0.03 -0.03 -0.13 -0.09 0.00 -0.01 0.00 10 1 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.01 0.00 11 6 -0.44 -0.05 -0.23 0.02 -0.08 -0.01 0.00 0.01 0.00 12 6 0.12 -0.22 0.04 -0.01 0.00 0.00 -0.06 -0.04 -0.05 13 1 -0.16 0.22 -0.04 -0.48 0.51 -0.13 0.05 -0.05 0.01 14 1 -0.07 -0.24 -0.09 0.26 0.56 0.26 -0.03 -0.06 -0.03 15 1 -0.08 -0.10 -0.07 0.02 0.06 0.02 0.19 0.60 0.23 16 1 0.11 -0.01 0.07 0.06 -0.01 0.04 0.61 -0.12 0.35 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1678 2739.2810 2750.0954 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7824 IR Inten -- 101.5593 34.8753 135.0660 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 2 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 8 1 0.06 0.13 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.28 9 1 0.18 0.79 0.51 0.03 0.14 0.09 -0.01 -0.05 -0.03 10 1 0.06 -0.14 0.06 -0.04 0.08 -0.03 -0.07 0.18 -0.07 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 13 1 -0.09 0.10 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 14 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 16 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.2338 2780.2975 2790.1330 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5176 217.5363 151.8143 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 -0.06 0.03 0.00 0.01 0.00 0.00 0.01 0.00 7 1 -0.13 0.00 -0.15 0.01 0.00 0.01 0.03 0.00 0.03 8 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 0.02 0.05 0.02 9 1 0.03 0.12 0.08 -0.01 -0.04 -0.02 -0.01 -0.03 -0.02 10 1 -0.34 0.82 -0.33 0.04 -0.09 0.04 0.02 -0.06 0.02 11 6 0.01 0.00 0.00 0.05 0.01 0.03 0.02 0.00 0.01 12 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.03 -0.05 0.01 13 1 -0.06 0.08 -0.02 -0.39 0.46 -0.10 -0.17 0.20 -0.04 14 1 -0.03 -0.09 -0.04 -0.22 -0.58 -0.24 -0.10 -0.25 -0.11 15 1 0.01 0.02 0.01 -0.10 -0.26 -0.11 0.22 0.58 0.25 16 1 -0.03 0.00 -0.02 0.23 -0.03 0.14 -0.53 0.06 -0.32 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.707311915.296232100.96181 X 0.99861 -0.02362 0.04718 Y 0.02260 0.99950 0.02200 Z -0.04767 -0.02090 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07481 0.04522 0.04123 Rotational constants (GHZ): 1.55889 0.94228 0.85901 1 imaginary frequencies ignored. Zero-point vibrational energy 344899.6 (Joules/Mol) 82.43298 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.57 132.23 209.75 253.06 320.95 (Kelvin) 376.60 442.21 473.79 489.47 578.45 617.39 654.51 708.48 791.58 862.19 869.91 1038.19 1127.63 1185.94 1209.93 1242.53 1324.02 1360.99 1366.96 1412.56 1421.60 1476.20 1495.12 1636.30 1649.88 1669.79 1701.46 1790.57 1878.41 1912.01 1934.10 1972.94 2064.99 2158.18 2309.16 2537.79 2544.04 3918.39 3927.24 3936.73 3941.21 3956.77 3984.30 4000.22 4014.37 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141590 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095630 Sum of electronic and zero-point Energies= 0.137806 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102071 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.717 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.922 Vibrational 87.071 32.776 27.529 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.727 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.934 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.211 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103089D-43 -43.986789 -101.283325 Total V=0 0.273484D+17 16.436932 37.847435 Vib (Bot) 0.155856D-57 -57.807276 -133.106172 Vib (Bot) 1 0.359937D+01 0.556226 1.280758 Vib (Bot) 2 0.223639D+01 0.349547 0.804862 Vib (Bot) 3 0.139259D+01 0.143824 0.331168 Vib (Bot) 4 0.114352D+01 0.058243 0.134111 Vib (Bot) 5 0.885572D+00 -0.052776 -0.121521 Vib (Bot) 6 0.741415D+00 -0.129938 -0.299194 Vib (Bot) 7 0.616173D+00 -0.210297 -0.484228 Vib (Bot) 8 0.567650D+00 -0.245920 -0.566251 Vib (Bot) 9 0.545748D+00 -0.263008 -0.605597 Vib (Bot) 10 0.442661D+00 -0.353928 -0.814950 Vib (Bot) 11 0.406328D+00 -0.391123 -0.900593 Vib (Bot) 12 0.375463D+00 -0.425433 -0.979595 Vib (Bot) 13 0.336003D+00 -0.473657 -1.090635 Vib (Bot) 14 0.285190D+00 -0.544866 -1.254601 Vib (Bot) 15 0.249368D+00 -0.603160 -1.388827 Vib (Bot) 16 0.245792D+00 -0.609432 -1.403270 Vib (V=0) 0.413471D+03 2.616445 6.024588 Vib (V=0) 1 0.413393D+01 0.616363 1.419228 Vib (V=0) 2 0.279160D+01 0.445853 1.026615 Vib (V=0) 3 0.197963D+01 0.296585 0.682912 Vib (V=0) 4 0.174805D+01 0.242555 0.558503 Vib (V=0) 5 0.151698D+01 0.180978 0.416718 Vib (V=0) 6 0.139426D+01 0.144343 0.332362 Vib (V=0) 7 0.129352D+01 0.111772 0.257365 Vib (V=0) 8 0.125646D+01 0.099147 0.228295 Vib (V=0) 9 0.124016D+01 0.093479 0.215243 Vib (V=0) 10 0.116779D+01 0.067366 0.155117 Vib (V=0) 11 0.114428D+01 0.058534 0.134780 Vib (V=0) 12 0.112528D+01 0.051260 0.118030 Vib (V=0) 13 0.110241D+01 0.042343 0.097499 Vib (V=0) 14 0.107562D+01 0.031657 0.072893 Vib (V=0) 15 0.105873D+01 0.024787 0.057074 Vib (V=0) 16 0.105715D+01 0.024136 0.055575 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772632D+06 5.887973 13.557559 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002141 -0.000007840 0.000010292 2 6 -0.000009675 0.000006360 0.000014030 3 6 -0.000013950 0.000004539 -0.000002812 4 6 0.000003141 0.000000497 0.000004467 5 6 0.000000352 0.000002391 0.000001981 6 6 0.000005294 0.000000238 -0.000001021 7 1 -0.000000206 -0.000000143 0.000000410 8 1 -0.000003507 0.000005668 0.000009855 9 1 -0.000001427 -0.000000170 0.000000049 10 1 -0.000000996 -0.000000568 -0.000000190 11 6 0.000000617 0.000001787 -0.000000886 12 6 -0.000000623 -0.000000729 0.000000600 13 1 0.000000164 -0.000000043 0.000000001 14 1 0.000000034 -0.000000031 0.000000169 15 1 -0.000000068 0.000000165 -0.000000043 16 1 -0.000000011 -0.000000126 -0.000000046 17 16 0.000017226 -0.000010780 -0.000034268 18 8 0.000002239 -0.000000348 0.000000433 19 8 0.000003537 -0.000000867 -0.000003022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034268 RMS 0.000006703 1|1| IMPERIAL COLLEGE-CHWS-134|Freq|RPM6|ZDO|C8H8O2S1|WLT113|23-Feb-20 17|0||# opt=(calcall,ts,noeigen) freq pm6 geom=connectivity integral=g rid=ultrafine||wlt_exercise 3_other DA_endo_postfrozen_TS_opt||0,1|C,- 1.1348173912,1.3784979244,-0.0197367986|C,-1.4997440749,2.5717935002,- 0.6275817068|C,-2.744173197,2.6526674867,-1.4205933655|C,-3.2342080942 ,1.3573409986,-1.9646973459|C,-2.3498301765,0.186624986,-1.7137651844| C,-1.567471193,0.1508682457,-0.5672315924|H,-0.4143894185,1.3740044809 ,0.8008442589|H,-1.094893716,3.5163498517,-0.259150545|H,-2.538422023, -0.7157218912,-2.2982703613|H,-1.1733891327,-0.7856406361,-0.185336887 7|C,-4.3931184666,1.2097713846,-2.6207521643|C,-3.3737914294,3.8205270 767,-1.6181359562|H,-5.0827023911,2.0219405557,-2.8045825763|H,-4.7363 626295,0.2652432202,-3.0185560776|H,-3.0257046322,4.7590455082,-1.2145 551409|H,-4.2862420208,3.9199297966,-2.1859785567|S,-0.2717325824,2.12 54498793,-2.526044886|O,1.0812850043,2.2505418661,-2.0813928457|O,-1.0 020302054,0.9085010059,-2.9145392679||Version=EM64W-G09RevD.01|State=1 -A|HF=0.0064406|RMSD=9.946e-009|RMSF=6.703e-006|ZeroPoint=0.1313653|Th ermal=0.1415896|Dipole=-0.9746286,0.126793,0.0159158|DipoleDeriv=-0.03 22478,0.162652,-0.0132314,0.4805485,0.9275202,0.0066618,-0.0458838,-0. 0516709,0.0330004,-0.5841348,0.0060122,0.0884421,-0.1911329,-0.6501403 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043,-0.00000354,0.00000087,0.00000302|||@ WAR ES EIN GOTT DER DIESE ZEICHEN SCHRIEB? - LUDWIG BOLTZMANN, QUOTING GOETHE, ABOUT MAXWELL'S EQUATIONS. Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 23 21:09:36 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Endo\wlt_exercise 3_other DA_endo_postfrozen_TS_opt.chk" ---------------------------------------------- wlt_exercise 3_other DA_endo_postfrozen_TS_opt ---------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1348173912,1.3784979244,-0.0197367986 C,0,-1.4997440749,2.5717935002,-0.6275817068 C,0,-2.744173197,2.6526674867,-1.4205933655 C,0,-3.2342080942,1.3573409986,-1.9646973459 C,0,-2.3498301765,0.186624986,-1.7137651844 C,0,-1.567471193,0.1508682457,-0.5672315924 H,0,-0.4143894185,1.3740044809,0.8008442589 H,0,-1.094893716,3.5163498517,-0.259150545 H,0,-2.538422023,-0.7157218912,-2.2982703613 H,0,-1.1733891327,-0.7856406361,-0.1853368877 C,0,-4.3931184666,1.2097713846,-2.6207521643 C,0,-3.3737914294,3.8205270767,-1.6181359562 H,0,-5.0827023911,2.0219405557,-2.8045825763 H,0,-4.7363626295,0.2652432202,-3.0185560776 H,0,-3.0257046322,4.7590455082,-1.2145551409 H,0,-4.2862420208,3.9199297966,-2.1859785567 S,0,-0.2717325824,2.1254498793,-2.526044886 O,0,1.0812850043,2.2505418661,-2.0813928457 O,0,-1.0020302054,0.9085010059,-2.9145392679 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.092 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4778 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.3414 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4885 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3399 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3885 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0915 calculate D2E/DX2 analytically ! ! R12 R(5,19) 1.9441 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0854 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0812 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0808 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(12,16) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4297 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4715 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.8057 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.4031 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.3356 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2268 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.9034 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.4882 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.2074 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 121.4605 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 123.3315 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.3003 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 124.0403 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.6513 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.6189 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.2103 calculate D2E/DX2 analytically ! ! A15 A(4,5,19) 90.9017 calculate D2E/DX2 analytically ! ! A16 A(6,5,9) 121.2143 calculate D2E/DX2 analytically ! ! A17 A(6,5,19) 97.4088 calculate D2E/DX2 analytically ! ! A18 A(9,5,19) 95.5086 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.0607 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 120.1608 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 121.1521 calculate D2E/DX2 analytically ! ! A22 A(4,11,13) 123.5172 calculate D2E/DX2 analytically ! ! A23 A(4,11,14) 123.4455 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 113.0371 calculate D2E/DX2 analytically ! ! A25 A(3,12,15) 123.4101 calculate D2E/DX2 analytically ! ! A26 A(3,12,16) 123.6748 calculate D2E/DX2 analytically ! ! A27 A(15,12,16) 112.9112 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 128.6207 calculate D2E/DX2 analytically ! ! A29 A(5,19,17) 119.2154 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 26.885 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -174.5938 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -160.9111 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -2.3899 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2305 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 171.2628 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -172.0569 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -1.0245 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -23.6516 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 156.0646 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 177.1196 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,12) -3.1642 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -4.1804 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.7926 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 176.1094 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) -4.9176 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,15) -0.4245 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,16) -179.6631 calculate D2E/DX2 analytically ! ! D19 D(4,3,12,15) 179.2682 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,16) 0.0295 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 30.6266 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -165.0873 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,19) -68.4233 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) -148.3841 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,9) 15.9019 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,19) 112.5659 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,13) -0.6523 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,14) 179.5255 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,13) 178.2684 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) -1.5538 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -29.3234 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 159.7374 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 167.0343 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -3.9049 calculate D2E/DX2 analytically ! ! D35 D(19,5,6,1) 65.9656 calculate D2E/DX2 analytically ! ! D36 D(19,5,6,10) -104.9735 calculate D2E/DX2 analytically ! ! D37 D(4,5,19,17) 68.5761 calculate D2E/DX2 analytically ! ! D38 D(6,5,19,17) -51.4568 calculate D2E/DX2 analytically ! ! D39 D(9,5,19,17) -173.9751 calculate D2E/DX2 analytically ! ! D40 D(18,17,19,5) 106.3393 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.134817 1.378498 -0.019737 2 6 0 -1.499744 2.571794 -0.627582 3 6 0 -2.744173 2.652667 -1.420593 4 6 0 -3.234208 1.357341 -1.964697 5 6 0 -2.349830 0.186625 -1.713765 6 6 0 -1.567471 0.150868 -0.567232 7 1 0 -0.414389 1.374004 0.800844 8 1 0 -1.094894 3.516350 -0.259151 9 1 0 -2.538422 -0.715722 -2.298270 10 1 0 -1.173389 -0.785641 -0.185337 11 6 0 -4.393118 1.209771 -2.620752 12 6 0 -3.373791 3.820527 -1.618136 13 1 0 -5.082702 2.021941 -2.804583 14 1 0 -4.736363 0.265243 -3.018556 15 1 0 -3.025705 4.759046 -1.214555 16 1 0 -4.286242 3.919930 -2.185979 17 16 0 -0.271733 2.125450 -2.526045 18 8 0 1.081285 2.250542 -2.081393 19 8 0 -1.002030 0.908501 -2.914539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388021 0.000000 3 C 2.485143 1.477840 0.000000 4 C 2.861950 2.504224 1.487970 0.000000 5 C 2.401364 2.755262 2.514522 1.488512 0.000000 6 C 1.412096 2.422624 2.893416 2.487267 1.388490 7 H 1.091966 2.157103 3.463763 3.949668 3.388076 8 H 2.151586 1.091711 2.194315 3.485237 3.844195 9 H 3.398173 3.831163 3.486932 2.212008 1.091532 10 H 2.170808 3.402125 3.976831 3.464891 2.159955 11 C 4.172562 3.768216 2.498270 1.339872 2.458553 12 C 3.678504 2.460201 1.341394 2.491360 3.776624 13 H 4.873929 4.228388 2.789617 2.136359 3.467976 14 H 4.816989 4.638171 3.496012 2.135360 2.721065 15 H 4.053535 2.730781 2.135074 3.489668 4.648983 16 H 4.591618 3.465637 2.137696 2.778957 4.232049 17 S 2.753985 2.304647 2.759156 3.111489 2.955897 18 O 3.149920 2.979678 3.902882 4.408504 4.020877 19 O 2.935713 2.871313 2.882543 2.467038 1.944101 6 7 8 9 10 6 C 0.000000 7 H 2.167324 0.000000 8 H 3.412435 2.485220 0.000000 9 H 2.165691 4.299184 4.914490 0.000000 10 H 1.085446 2.492529 4.303340 2.516484 0.000000 11 C 3.650001 5.250198 4.666450 2.692846 4.503285 12 C 4.222983 4.538171 2.670719 4.662401 5.302025 13 H 4.567658 5.933976 4.961361 3.771540 5.479570 14 H 4.007985 5.873383 5.607523 2.512379 4.671859 15 H 4.876553 4.726447 2.486990 5.602228 5.935816 16 H 4.921167 5.513083 3.749700 4.955477 5.986219 17 S 3.068364 3.413680 2.784063 3.641706 3.842700 18 O 3.703677 3.363428 3.107827 4.684873 4.230483 19 O 2.530530 3.790263 3.722981 2.319135 3.216835 11 12 13 14 15 11 C 0.000000 12 C 2.976628 0.000000 13 H 1.081175 2.750081 0.000000 14 H 1.080832 4.056824 1.803253 0.000000 15 H 4.055189 1.079286 3.775072 5.135662 0.000000 16 H 2.746891 1.079302 2.149275 3.775252 1.799092 17 S 4.222944 3.649706 4.820138 4.861672 4.029912 18 O 5.598500 4.746279 6.210475 6.218095 4.889925 19 O 3.417097 3.973136 4.231279 3.790757 4.670321 16 17 18 19 16 H 0.000000 17 S 4.410452 0.000000 18 O 5.622112 1.429692 0.000000 19 O 4.515036 1.471471 2.614461 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571948 -0.376497 1.729466 2 6 0 0.205501 0.821347 1.131565 3 6 0 -1.051542 0.913763 0.359998 4 6 0 -1.560141 -0.376235 -0.179711 5 6 0 -0.680203 -1.554118 0.052601 6 6 0 0.121157 -1.599205 1.185603 7 1 0 1.306102 -0.388830 2.537709 8 1 0 0.623401 1.761765 1.495991 9 1 0 -0.885228 -2.453201 -0.531400 10 1 0 0.514805 -2.539759 1.557884 11 6 0 -2.731028 -0.513314 -0.816493 12 6 0 -1.675881 2.086775 0.176743 13 1 0 -3.417683 0.304409 -0.986116 14 1 0 -3.087828 -1.454055 -1.211331 15 1 0 -1.314184 3.021453 0.577257 16 1 0 -2.597057 2.194595 -0.375254 17 16 0 1.397937 0.372206 -0.788791 18 8 0 2.759158 0.486079 -0.366738 19 8 0 0.652319 -0.838176 -1.168603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588925 0.9422778 0.8590071 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 347.7651010996 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Endo\wlt_exercise 3_other DA_endo_postfrozen_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) = 0.644063253100E-02 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.61D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.34D-07 Max=6.89D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.63 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 -- -1.17073 -1.10936 -1.07008 -1.01844 -0.99500 Alpha occ. eigenvalues -- -0.90241 -0.85087 -0.77492 -0.74982 -0.71957 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58616 -0.54762 Alpha occ. eigenvalues -- -0.54386 -0.52824 -0.52117 -0.51494 -0.49413 Alpha occ. eigenvalues -- -0.47358 -0.45719 -0.44427 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40589 -0.37557 -0.35052 -0.31416 Alpha virt. eigenvalues -- -0.03288 -0.01500 0.01499 0.02436 0.04754 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13077 0.13464 0.14823 Alpha virt. eigenvalues -- 0.16323 0.16933 0.18461 0.19320 0.20271 Alpha virt. eigenvalues -- 0.20749 0.20904 0.21112 0.21596 0.21939 Alpha virt. eigenvalues -- 0.22190 0.22621 0.23367 0.26999 0.28012 Alpha virt. eigenvalues -- 0.28581 0.29141 0.32248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996889 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349634 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900582 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.008046 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877235 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353647 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853425 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828579 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854855 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.827422 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.327590 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.400756 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839670 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841804 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838673 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838100 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810095 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628765 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.624234 Mulliken charges: 1 1 C 0.003111 2 C -0.349634 3 C 0.099418 4 C -0.008046 5 C 0.122765 6 C -0.353647 7 H 0.146575 8 H 0.171421 9 H 0.145145 10 H 0.172578 11 C -0.327590 12 C -0.400756 13 H 0.160330 14 H 0.158196 15 H 0.161327 16 H 0.161900 17 S 1.189905 18 O -0.628765 19 O -0.624234 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149685 2 C -0.178213 3 C 0.099418 4 C -0.008046 5 C 0.267911 6 C -0.181069 11 C -0.009064 12 C -0.077528 17 S 1.189905 18 O -0.628765 19 O -0.624234 APT charges: 1 1 C 0.309424 2 C -0.612311 3 C 0.219113 4 C -0.023503 5 C 0.338811 6 C -0.744387 7 H 0.163285 8 H 0.185995 9 H 0.145228 10 H 0.217044 11 C -0.397938 12 C -0.519240 13 H 0.166717 14 H 0.215843 15 H 0.218234 16 H 0.170379 17 S 1.275711 18 O -0.762043 19 O -0.566389 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472709 2 C -0.426316 3 C 0.219113 4 C -0.023503 5 C 0.484040 6 C -0.527343 11 C -0.015378 12 C -0.130627 17 S 1.275711 18 O -0.762043 19 O -0.566389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4738 Y= 0.3401 Z= 0.0834 Tot= 2.4985 N-N= 3.477651010996D+02 E-N=-6.237577986699D+02 KE=-3.449013128924D+01 Exact polarizability: 120.740 11.418 119.320 18.447 3.484 76.838 Approx polarizability: 95.250 15.573 98.083 20.935 3.372 65.967 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 --- -453.2562 -2.2416 -1.7723 -0.2528 0.1357 0.2761 Low frequencies --- 1.3198 57.3890 91.9054 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2467975 41.3825370 34.4066015 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 -- -453.2562 57.3890 91.9054 Red. masses -- 9.1952 3.7856 7.4143 Frc consts -- 1.1130 0.0073 0.0369 IR Inten -- 35.5509 0.1062 6.8410 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.01 -0.03 -0.06 -0.01 -0.06 -0.15 0.10 2 6 -0.20 0.01 0.32 -0.04 -0.04 0.03 0.03 -0.11 0.11 3 6 -0.01 -0.02 0.02 0.02 -0.01 -0.06 0.10 -0.02 0.01 4 6 -0.01 -0.03 0.04 -0.04 -0.03 0.04 0.04 0.01 -0.01 5 6 -0.35 -0.17 0.37 0.02 -0.01 -0.08 -0.03 -0.05 0.01 6 6 -0.07 -0.05 -0.04 0.02 -0.04 -0.08 -0.10 -0.11 0.06 7 1 0.19 -0.05 -0.16 -0.06 -0.08 0.02 -0.10 -0.20 0.13 8 1 -0.11 0.04 0.14 -0.07 -0.05 0.09 0.06 -0.15 0.15 9 1 -0.28 -0.10 0.24 0.05 0.03 -0.14 -0.07 -0.03 0.00 10 1 0.24 0.03 -0.12 0.06 -0.05 -0.14 -0.18 -0.14 0.07 11 6 0.00 0.02 -0.02 -0.16 -0.07 0.27 0.06 0.09 -0.06 12 6 0.01 -0.01 -0.02 0.14 0.02 -0.25 0.25 0.04 -0.13 13 1 0.08 0.05 -0.14 -0.22 -0.09 0.40 0.11 0.13 -0.07 14 1 -0.04 0.02 0.03 -0.21 -0.08 0.34 0.01 0.12 -0.08 15 1 -0.01 -0.01 0.01 0.18 0.04 -0.32 0.32 0.02 -0.13 16 1 0.05 0.00 -0.08 0.20 0.03 -0.35 0.33 0.12 -0.24 17 16 0.09 -0.04 -0.11 0.02 0.05 0.04 -0.11 -0.01 0.00 18 8 0.02 0.04 -0.02 0.01 -0.01 0.08 -0.09 0.41 -0.20 19 8 0.27 0.16 -0.27 0.00 0.09 -0.04 0.06 -0.16 0.13 4 5 6 A A A Frequencies -- 145.7803 175.8892 223.0732 Red. masses -- 6.3135 10.7417 5.6711 Frc consts -- 0.0791 0.1958 0.1663 IR Inten -- 4.2275 6.3352 16.4334 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.09 0.20 0.02 -0.14 -0.10 0.05 0.13 2 6 -0.01 -0.01 0.14 0.11 0.02 -0.10 -0.19 0.08 0.29 3 6 0.04 -0.03 0.05 0.06 0.03 0.00 -0.04 0.09 0.09 4 6 0.06 -0.04 0.05 0.04 0.02 0.03 0.10 0.08 -0.03 5 6 0.06 -0.04 0.10 0.00 -0.01 0.04 0.20 0.11 -0.16 6 6 0.13 -0.02 0.05 0.14 0.01 -0.06 0.12 0.06 -0.10 7 1 0.08 0.00 0.08 0.33 0.04 -0.25 -0.19 0.02 0.21 8 1 -0.07 -0.01 0.19 0.16 0.02 -0.15 -0.23 0.07 0.35 9 1 0.06 -0.05 0.13 -0.10 -0.03 0.11 0.21 0.13 -0.20 10 1 0.19 -0.01 0.01 0.19 0.02 -0.09 0.21 0.07 -0.20 11 6 0.19 -0.03 -0.18 0.05 0.07 0.01 0.06 0.01 0.06 12 6 0.15 -0.01 -0.17 0.10 0.05 0.01 -0.05 0.07 0.00 13 1 0.24 -0.02 -0.33 0.09 0.10 -0.01 -0.06 -0.06 0.22 14 1 0.26 -0.03 -0.25 0.00 0.08 0.02 0.14 0.01 -0.01 15 1 0.16 0.01 -0.23 0.16 0.04 -0.02 -0.18 0.07 0.11 16 1 0.23 -0.01 -0.30 0.08 0.08 0.05 0.06 0.05 -0.19 17 16 -0.14 0.10 0.02 -0.13 -0.07 -0.12 -0.04 -0.11 -0.05 18 8 -0.09 -0.22 -0.04 -0.35 0.12 0.55 -0.06 -0.06 -0.05 19 8 -0.23 0.17 -0.06 0.03 -0.16 -0.14 0.06 -0.16 -0.08 7 8 9 A A A Frequencies -- 261.7484 307.3528 329.2994 Red. masses -- 4.4650 12.7439 2.6941 Frc consts -- 0.1802 0.7093 0.1721 IR Inten -- 0.1911 57.4290 7.4831 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.01 -0.17 0.06 -0.03 -0.09 -0.02 -0.01 0.05 2 6 -0.07 0.03 0.03 -0.01 0.00 -0.01 0.04 0.00 0.02 3 6 -0.10 0.00 0.07 0.00 0.00 -0.01 0.06 -0.04 0.01 4 6 -0.10 0.00 0.07 0.03 -0.01 -0.03 0.06 -0.03 0.01 5 6 -0.07 0.01 0.01 -0.05 -0.05 0.02 0.04 -0.04 -0.01 6 6 0.19 0.01 -0.17 -0.01 -0.04 -0.03 0.00 -0.01 0.04 7 1 0.37 0.01 -0.33 0.17 -0.05 -0.19 -0.07 -0.02 0.10 8 1 -0.15 0.04 0.09 -0.06 -0.01 0.08 0.05 0.00 0.01 9 1 -0.18 0.00 0.06 -0.05 -0.03 -0.02 0.06 -0.03 -0.01 10 1 0.36 0.02 -0.34 0.05 -0.04 -0.07 -0.04 -0.01 0.08 11 6 -0.04 0.10 -0.08 -0.04 0.16 0.05 0.01 0.24 0.05 12 6 -0.06 0.00 -0.11 -0.06 -0.04 -0.05 -0.14 -0.17 -0.10 13 1 0.02 0.15 -0.10 0.06 0.27 0.15 0.18 0.42 0.17 14 1 -0.05 0.15 -0.18 -0.20 0.23 0.03 -0.22 0.37 -0.03 15 1 -0.06 0.05 -0.23 -0.15 -0.01 -0.03 -0.37 -0.05 -0.18 16 1 -0.03 -0.05 -0.17 -0.04 -0.10 -0.10 -0.15 -0.43 -0.15 17 16 0.01 -0.08 0.14 -0.18 0.30 -0.02 0.03 -0.01 -0.04 18 8 0.05 0.06 -0.06 -0.05 -0.35 -0.06 0.00 0.03 0.02 19 8 -0.03 -0.05 0.11 0.49 -0.25 0.21 -0.06 0.03 -0.01 10 11 12 A A A Frequencies -- 340.1970 402.0439 429.1102 Red. masses -- 11.7695 2.5724 3.0366 Frc consts -- 0.8025 0.2450 0.3294 IR Inten -- 82.1136 0.1833 7.8678 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.01 0.08 -0.08 -0.10 -0.05 0.01 0.06 2 6 -0.13 -0.06 0.14 0.05 0.00 0.05 0.07 -0.01 -0.09 3 6 -0.15 -0.03 0.21 0.03 0.12 0.08 -0.11 -0.04 0.19 4 6 -0.16 0.01 0.14 0.07 0.12 0.03 -0.12 -0.03 0.20 5 6 0.01 0.08 -0.03 -0.03 0.05 -0.02 0.04 0.05 -0.03 6 6 -0.02 -0.07 0.01 -0.14 -0.06 0.03 -0.03 0.03 0.03 7 1 0.16 -0.11 -0.13 0.25 -0.17 -0.25 -0.12 0.02 0.12 8 1 -0.12 -0.09 0.16 0.14 -0.05 0.08 0.16 -0.01 -0.21 9 1 0.02 0.11 -0.10 -0.10 0.09 -0.06 0.13 0.10 -0.13 10 1 -0.04 -0.10 -0.07 -0.36 -0.11 0.13 -0.05 0.01 0.02 11 6 -0.02 -0.05 -0.10 0.10 -0.09 0.04 0.00 0.02 -0.05 12 6 0.03 0.03 -0.06 -0.12 0.01 -0.08 0.02 -0.01 -0.06 13 1 -0.12 -0.13 -0.08 -0.10 -0.27 0.02 -0.09 -0.02 0.13 14 1 0.19 -0.04 -0.33 0.32 -0.19 0.06 0.22 0.11 -0.46 15 1 0.13 0.04 -0.19 -0.35 0.13 -0.16 0.27 0.08 -0.50 16 1 0.09 0.06 -0.15 -0.08 -0.24 -0.20 -0.12 -0.07 0.17 17 16 0.19 0.09 -0.37 -0.01 -0.01 0.02 0.00 0.00 0.01 18 8 0.04 -0.01 0.14 0.00 0.00 0.00 0.02 0.00 -0.01 19 8 -0.13 0.00 0.42 0.00 0.00 -0.03 0.10 -0.03 -0.15 13 14 15 A A A Frequencies -- 454.9106 492.4217 550.1794 Red. masses -- 2.7982 3.6327 3.5545 Frc consts -- 0.3412 0.5190 0.6339 IR Inten -- 7.3099 3.6314 2.4757 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.06 -0.02 0.04 0.01 0.15 -0.11 0.11 -0.12 2 6 -0.03 0.03 0.09 0.17 0.01 0.08 0.05 0.20 0.06 3 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 0.08 -0.04 0.04 4 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 0.09 -0.06 0.03 5 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 -0.09 -0.18 -0.11 6 6 -0.13 0.12 0.10 0.02 0.14 -0.12 -0.10 0.07 -0.14 7 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 -0.14 -0.05 -0.08 8 1 -0.10 0.09 0.01 0.14 0.03 0.06 0.04 0.19 0.08 9 1 0.16 -0.03 0.00 -0.14 0.10 0.03 -0.12 -0.18 -0.07 10 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 0.15 -0.02 11 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 0.10 -0.03 0.04 12 6 0.08 -0.08 0.01 0.02 -0.16 0.00 0.07 -0.06 0.03 13 1 -0.17 0.02 0.27 -0.20 -0.21 -0.30 -0.07 -0.09 0.40 14 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 0.27 0.06 -0.32 15 1 0.07 -0.15 0.20 -0.16 -0.05 -0.11 0.26 -0.01 -0.26 16 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 -0.11 -0.11 0.33 17 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 18 8 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 19 8 0.01 0.00 -0.04 0.02 -0.02 0.03 -0.04 0.02 0.10 16 17 18 A A A Frequencies -- 599.2535 604.6177 721.5773 Red. masses -- 1.1493 1.4051 3.4742 Frc consts -- 0.2432 0.3026 1.0658 IR Inten -- 6.5196 4.0125 4.1403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.02 0.04 -0.03 0.04 0.00 0.00 0.07 2 6 0.04 0.00 -0.06 -0.02 -0.06 0.00 0.03 -0.05 -0.06 3 6 -0.02 0.00 0.04 0.02 0.02 -0.08 -0.18 -0.03 0.26 4 6 0.01 0.01 0.00 0.02 0.04 -0.09 0.16 0.05 -0.26 5 6 -0.04 -0.02 0.03 -0.01 0.03 0.06 -0.05 -0.05 0.01 6 6 0.03 0.00 -0.02 0.05 -0.03 0.03 0.03 0.04 -0.05 7 1 -0.09 0.02 0.07 0.01 0.02 0.06 -0.04 0.00 0.10 8 1 0.12 0.00 -0.14 -0.08 -0.06 0.08 0.23 -0.03 -0.33 9 1 -0.08 -0.03 0.06 -0.10 -0.02 0.16 -0.25 -0.17 0.26 10 1 0.11 0.02 -0.07 0.03 -0.05 -0.01 0.06 0.04 -0.08 11 6 0.01 0.00 0.00 -0.03 0.01 0.00 0.01 -0.01 0.04 12 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 0.03 -0.03 13 1 -0.16 -0.08 0.30 -0.32 -0.12 0.54 0.07 0.03 -0.03 14 1 0.18 0.06 -0.30 0.22 0.11 -0.47 -0.21 -0.08 0.41 15 1 -0.30 -0.08 0.45 0.12 0.06 -0.24 0.21 0.10 -0.39 16 1 0.31 0.08 -0.51 -0.22 -0.04 0.30 -0.04 0.01 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 0.02 0.02 19 20 21 A A A Frequencies -- 783.7412 824.2715 840.9444 Red. masses -- 1.3363 5.2225 3.0407 Frc consts -- 0.4836 2.0906 1.2669 IR Inten -- 115.6767 0.1228 1.1994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 0.19 -0.01 0.24 -0.06 0.02 -0.04 2 6 0.00 -0.02 0.01 -0.06 -0.21 -0.02 -0.12 -0.06 -0.09 3 6 0.01 0.01 -0.02 -0.04 0.04 -0.15 -0.02 -0.15 -0.03 4 6 0.01 -0.01 -0.02 0.04 -0.08 0.15 0.09 0.11 0.05 5 6 0.02 0.01 0.01 -0.09 -0.10 -0.14 -0.04 0.18 0.03 6 6 -0.06 -0.02 0.03 -0.11 0.27 -0.13 -0.05 0.02 0.01 7 1 0.32 -0.04 -0.28 0.27 -0.14 0.14 0.07 0.14 -0.16 8 1 0.31 -0.01 -0.36 -0.03 -0.12 -0.25 -0.31 0.02 -0.04 9 1 0.40 0.14 -0.34 -0.16 -0.19 0.04 -0.21 0.22 0.02 10 1 0.41 0.04 -0.31 -0.25 0.16 -0.19 0.14 -0.01 -0.29 11 6 0.00 0.00 -0.01 0.14 -0.02 0.06 0.13 0.07 0.09 12 6 0.00 0.01 0.00 -0.09 0.08 -0.04 0.04 -0.18 -0.01 13 1 -0.02 0.00 0.06 0.29 0.12 0.08 -0.01 -0.10 -0.02 14 1 -0.01 0.01 -0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 15 1 -0.01 0.02 -0.02 0.02 -0.02 0.13 0.33 -0.33 0.12 16 1 -0.04 -0.01 0.05 -0.11 0.30 0.06 0.06 0.08 0.05 17 16 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 8 -0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 19 8 0.03 0.07 0.06 0.00 0.01 0.02 -0.01 -0.01 0.00 22 23 24 A A A Frequencies -- 863.6019 920.2445 945.9397 Red. masses -- 2.6217 1.4088 1.5571 Frc consts -- 1.1520 0.7029 0.8209 IR Inten -- 4.6556 4.4321 7.6683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.04 0.08 -0.01 -0.04 -0.02 -0.02 -0.03 2 6 0.02 0.02 0.02 0.06 -0.01 -0.07 0.03 0.04 0.03 3 6 0.01 0.03 0.00 -0.03 0.01 0.03 0.00 0.00 -0.01 4 6 0.00 -0.02 -0.02 0.02 -0.01 -0.02 0.01 -0.04 0.01 5 6 -0.01 -0.04 -0.01 -0.03 0.00 0.02 0.01 0.14 0.02 6 6 -0.09 0.02 0.08 -0.08 0.03 0.04 -0.02 -0.02 -0.01 7 1 0.34 -0.07 -0.31 -0.27 0.01 0.27 -0.03 -0.10 -0.02 8 1 -0.05 -0.01 0.18 -0.47 -0.01 0.55 0.16 0.01 -0.05 9 1 -0.04 -0.12 0.12 0.25 0.07 -0.19 -0.28 0.07 0.20 10 1 0.62 0.09 -0.44 0.28 0.05 -0.26 -0.05 -0.09 -0.17 11 6 -0.01 -0.02 -0.01 0.02 -0.02 0.00 0.04 -0.13 -0.01 12 6 0.00 0.03 0.01 -0.01 0.02 0.01 -0.02 -0.01 -0.02 13 1 0.02 0.02 0.05 0.09 0.06 0.08 0.44 0.33 0.29 14 1 -0.07 0.02 -0.05 -0.09 0.03 -0.01 -0.48 0.20 -0.21 15 1 -0.05 0.06 -0.04 -0.03 0.05 -0.05 0.10 -0.08 0.06 16 1 -0.02 -0.04 0.02 0.04 0.00 -0.08 -0.02 0.15 0.02 17 16 0.01 0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 18 8 0.14 0.03 0.04 -0.03 0.00 -0.01 -0.01 0.00 0.00 19 8 -0.11 -0.18 -0.10 0.02 0.04 0.01 0.01 0.01 0.00 25 26 27 A A A Frequencies -- 950.0894 981.7766 988.0620 Red. masses -- 1.5578 1.6265 1.5646 Frc consts -- 0.8285 0.9237 0.9000 IR Inten -- 3.4843 13.6054 43.9339 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.01 0.09 0.01 -0.07 0.08 -0.01 -0.08 2 6 0.09 0.07 0.07 -0.09 -0.01 0.04 -0.05 0.00 0.04 3 6 -0.04 0.00 -0.02 0.00 -0.01 -0.01 0.00 0.00 -0.01 4 6 0.00 0.01 -0.01 0.02 0.01 -0.01 -0.02 -0.01 0.02 5 6 -0.01 -0.02 0.02 -0.08 0.02 0.05 0.09 0.00 -0.06 6 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 -0.09 -0.01 0.07 7 1 -0.16 -0.15 0.19 -0.39 0.10 0.36 -0.36 0.03 0.31 8 1 0.19 0.03 0.00 0.20 0.04 -0.41 0.21 0.01 -0.29 9 1 0.14 0.03 -0.12 0.35 0.21 -0.41 -0.36 -0.20 0.41 10 1 0.05 -0.03 -0.03 -0.09 -0.03 0.00 0.36 0.04 -0.25 11 6 -0.02 0.04 0.00 0.03 -0.03 0.00 -0.02 0.03 0.00 12 6 -0.12 -0.04 -0.08 0.04 0.01 0.01 0.02 0.01 0.00 13 1 -0.14 -0.10 -0.06 0.08 0.06 0.15 -0.09 -0.07 -0.14 14 1 0.12 -0.06 0.07 -0.08 0.03 -0.01 0.12 -0.04 0.01 15 1 0.42 -0.31 0.19 -0.12 0.06 -0.01 -0.10 0.03 0.04 16 1 -0.07 0.65 0.07 -0.03 -0.20 0.06 -0.03 -0.09 0.05 17 16 0.00 0.01 0.00 -0.01 0.03 0.00 0.01 0.00 0.00 18 8 0.02 0.00 0.01 0.07 0.01 0.02 -0.03 -0.01 -0.01 19 8 -0.01 -0.02 -0.01 -0.05 -0.07 -0.01 0.02 0.03 0.00 28 29 30 A A A Frequencies -- 1026.0107 1039.1583 1137.2868 Red. masses -- 1.3821 1.3604 1.5415 Frc consts -- 0.8572 0.8655 1.1747 IR Inten -- 50.1326 115.9693 13.2734 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 -0.06 -0.04 -0.10 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 3 6 0.03 0.01 -0.05 0.01 0.00 -0.01 0.03 0.03 0.02 4 6 -0.01 -0.01 0.02 0.02 0.01 -0.05 0.00 -0.02 0.00 5 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.05 0.05 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 7 1 -0.03 0.01 0.03 -0.01 0.00 0.01 -0.10 -0.14 -0.06 8 1 0.06 0.00 -0.08 0.02 0.00 -0.03 0.42 -0.39 0.29 9 1 -0.03 0.00 0.01 0.06 0.01 -0.03 0.48 -0.25 0.33 10 1 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.07 0.22 0.16 11 6 0.02 0.01 -0.05 -0.07 -0.03 0.14 0.00 0.01 0.00 12 6 -0.08 -0.02 0.14 -0.02 -0.01 0.04 -0.01 -0.02 -0.01 13 1 -0.10 -0.04 0.18 0.30 0.13 -0.57 0.00 0.00 0.01 14 1 -0.09 -0.04 0.18 0.30 0.13 -0.58 0.04 -0.02 0.02 15 1 0.33 0.11 -0.56 0.11 0.03 -0.18 0.07 -0.06 0.03 16 1 0.34 0.08 -0.55 0.11 0.03 -0.17 -0.01 0.02 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1146.7283 1160.5628 1182.5720 Red. masses -- 1.4845 11.1996 1.0783 Frc consts -- 1.1501 8.8877 0.8885 IR Inten -- 40.8328 200.9558 2.6771 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 2 6 -0.04 -0.06 -0.01 0.00 0.05 0.02 -0.02 0.02 -0.01 3 6 0.07 0.03 0.05 -0.02 -0.01 -0.01 0.04 0.03 0.03 4 6 -0.02 0.10 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.00 5 6 -0.01 -0.07 -0.05 -0.08 0.00 0.05 -0.02 -0.01 -0.02 6 6 0.01 0.00 0.03 0.03 0.01 0.00 0.00 -0.02 0.01 7 1 0.02 0.49 0.00 0.01 -0.23 -0.01 0.05 0.70 -0.01 8 1 0.15 -0.18 0.12 -0.08 0.17 -0.26 0.15 -0.10 0.13 9 1 -0.30 0.16 -0.28 0.33 -0.07 0.01 0.15 -0.14 0.11 10 1 0.33 0.28 0.39 -0.23 -0.21 -0.28 -0.31 -0.32 -0.43 11 6 -0.01 -0.05 -0.02 0.01 0.02 0.01 -0.01 0.00 0.00 12 6 -0.02 -0.04 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 13 1 0.08 0.06 0.04 -0.01 -0.01 0.03 -0.03 -0.02 -0.02 14 1 -0.20 0.07 -0.09 0.10 -0.04 0.04 0.01 -0.01 0.01 15 1 0.16 -0.13 0.07 -0.05 0.06 -0.05 0.05 -0.03 0.02 16 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 17 16 0.02 0.01 0.01 0.33 0.14 0.11 0.00 0.00 0.00 18 8 -0.04 0.00 -0.01 -0.53 -0.05 -0.16 0.00 0.00 0.00 19 8 0.00 -0.01 -0.01 -0.11 -0.21 -0.08 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1244.5106 1305.5643 1328.9132 Red. masses -- 1.3881 1.3337 1.2449 Frc consts -- 1.2667 1.3393 1.2954 IR Inten -- 0.3003 15.3301 17.5577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.01 0.05 0.00 0.02 0.01 0.03 2 6 -0.02 -0.02 -0.01 -0.07 0.01 -0.05 0.02 0.04 0.00 3 6 0.08 0.04 0.05 0.02 0.04 0.02 -0.07 -0.01 -0.04 4 6 -0.03 0.12 0.02 0.01 0.06 0.01 -0.04 0.07 -0.01 5 6 -0.01 -0.03 -0.02 0.05 -0.08 0.03 -0.01 -0.02 -0.03 6 6 0.00 -0.02 -0.01 0.02 0.04 0.04 0.00 -0.04 0.01 7 1 -0.01 -0.05 0.00 -0.02 -0.43 0.02 0.03 0.01 0.03 8 1 -0.47 0.33 -0.39 0.11 -0.12 0.10 0.12 -0.05 0.10 9 1 0.43 -0.35 0.32 -0.11 0.07 -0.12 0.10 -0.11 0.07 10 1 0.02 -0.01 0.02 -0.21 -0.21 -0.32 0.03 -0.01 0.03 11 6 0.00 -0.04 -0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.02 12 6 -0.02 -0.03 -0.02 -0.01 0.00 -0.01 0.00 0.03 0.00 13 1 0.07 0.06 0.05 -0.18 -0.19 -0.13 0.33 0.35 0.25 14 1 -0.14 0.05 -0.05 -0.32 0.18 -0.13 0.36 -0.22 0.14 15 1 0.11 -0.09 0.05 0.33 -0.20 0.17 0.32 -0.18 0.17 16 1 0.00 0.10 0.02 0.00 -0.34 -0.06 -0.02 -0.50 -0.10 17 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.2684 1371.2659 1435.2431 Red. masses -- 1.3860 2.4107 4.2105 Frc consts -- 1.4757 2.6708 5.1102 IR Inten -- 5.1501 31.9510 6.5598 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 2 6 -0.06 0.00 -0.04 0.03 0.06 0.01 0.19 -0.13 0.17 3 6 0.06 -0.01 0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 4 6 -0.04 0.06 -0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 5 6 0.04 -0.07 0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 6 6 0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 0.00 7 1 -0.02 -0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 8 1 0.09 -0.10 0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 9 1 -0.12 0.06 -0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 10 1 -0.15 -0.15 -0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 11 6 -0.05 -0.02 -0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 12 6 0.02 -0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 13 1 0.27 0.31 0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 14 1 0.31 -0.21 0.12 -0.36 0.24 -0.13 0.00 0.00 0.00 15 1 -0.32 0.15 -0.17 -0.39 0.19 -0.19 0.01 0.00 0.01 16 1 0.03 0.45 0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1500.0114 1604.9483 1763.8525 Red. masses -- 10.2228 8.7247 9.9427 Frc consts -- 13.5521 13.2410 18.2255 IR Inten -- 258.6015 48.8167 7.7041 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.52 0.01 -0.11 0.39 -0.17 0.01 -0.02 0.00 2 6 0.11 -0.29 0.03 0.18 -0.34 0.18 0.05 -0.02 0.04 3 6 0.00 0.04 0.03 -0.03 -0.03 -0.02 -0.27 0.57 -0.07 4 6 -0.03 0.01 0.00 -0.01 -0.04 -0.01 -0.27 -0.10 -0.16 5 6 0.28 0.02 0.22 -0.26 0.06 -0.29 0.00 -0.02 0.00 6 6 -0.29 -0.28 -0.39 0.23 -0.04 0.31 0.02 0.01 0.02 7 1 -0.06 0.09 0.05 -0.12 -0.30 -0.09 0.00 0.01 0.03 8 1 -0.02 -0.20 0.17 -0.12 -0.08 -0.08 -0.09 0.08 -0.06 9 1 0.12 0.01 0.23 0.04 -0.18 -0.02 -0.06 0.00 -0.04 10 1 -0.10 0.01 0.01 -0.09 -0.28 -0.18 0.00 -0.01 0.01 11 6 -0.03 0.00 -0.02 0.06 0.00 0.03 0.21 0.03 0.11 12 6 -0.02 -0.01 -0.02 -0.04 0.06 -0.01 0.23 -0.43 0.06 13 1 0.02 0.04 0.02 0.02 -0.05 -0.02 0.08 -0.10 0.02 14 1 0.00 -0.02 0.01 0.00 0.03 0.01 0.08 0.09 0.05 15 1 0.02 -0.03 0.03 0.03 0.02 0.02 -0.08 -0.23 -0.09 16 1 -0.01 0.05 -0.02 -0.05 -0.03 -0.03 0.22 -0.01 0.13 17 16 0.01 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.08 -0.08 0.02 0.01 0.00 0.00 0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1768.1950 2723.4179 2729.5696 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0618 4.7830 4.8046 IR Inten -- 7.0305 37.1519 41.5783 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 3 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.54 0.04 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.05 0.03 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.01 0.00 0.01 0.05 0.00 0.05 8 1 -0.05 0.00 -0.03 -0.01 -0.02 -0.01 -0.06 -0.14 -0.05 9 1 0.09 -0.05 0.03 -0.03 -0.13 -0.09 0.00 -0.01 0.00 10 1 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.01 0.00 11 6 -0.44 -0.05 -0.23 0.02 -0.08 -0.01 0.00 0.01 0.00 12 6 0.12 -0.22 0.04 -0.01 0.00 0.00 -0.06 -0.04 -0.05 13 1 -0.16 0.22 -0.04 -0.48 0.51 -0.13 0.05 -0.05 0.01 14 1 -0.07 -0.24 -0.09 0.26 0.56 0.26 -0.03 -0.06 -0.03 15 1 -0.08 -0.10 -0.07 0.02 0.06 0.02 0.19 0.60 0.23 16 1 0.11 -0.01 0.07 0.06 -0.01 0.04 0.61 -0.12 0.35 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1678 2739.2810 2750.0954 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7824 IR Inten -- 101.5593 34.8753 135.0660 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 2 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 8 1 0.06 0.13 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.28 9 1 0.18 0.79 0.51 0.03 0.14 0.09 -0.01 -0.05 -0.03 10 1 0.06 -0.14 0.06 -0.04 0.08 -0.03 -0.07 0.18 -0.07 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 13 1 -0.09 0.10 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 14 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 16 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.2338 2780.2975 2790.1330 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5176 217.5363 151.8143 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 -0.06 0.03 0.00 0.01 0.00 0.00 0.01 0.00 7 1 -0.13 0.00 -0.15 0.01 0.00 0.01 0.03 0.00 0.03 8 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 0.02 0.05 0.02 9 1 0.03 0.12 0.08 -0.01 -0.04 -0.02 -0.01 -0.03 -0.02 10 1 -0.34 0.82 -0.33 0.04 -0.09 0.04 0.02 -0.06 0.02 11 6 0.01 0.00 0.00 0.05 0.01 0.03 0.02 0.00 0.01 12 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.03 -0.05 0.01 13 1 -0.06 0.08 -0.02 -0.39 0.46 -0.10 -0.17 0.20 -0.04 14 1 -0.03 -0.09 -0.04 -0.22 -0.58 -0.24 -0.10 -0.25 -0.11 15 1 0.01 0.02 0.01 -0.10 -0.26 -0.11 0.22 0.58 0.25 16 1 -0.03 0.00 -0.02 0.23 -0.03 0.14 -0.53 0.06 -0.32 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.707311915.296232100.96181 X 0.99861 -0.02362 0.04718 Y 0.02260 0.99950 0.02200 Z -0.04767 -0.02090 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07481 0.04522 0.04123 Rotational constants (GHZ): 1.55889 0.94228 0.85901 1 imaginary frequencies ignored. Zero-point vibrational energy 344899.6 (Joules/Mol) 82.43298 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.57 132.23 209.75 253.06 320.95 (Kelvin) 376.60 442.21 473.79 489.47 578.45 617.39 654.51 708.48 791.58 862.19 869.91 1038.19 1127.63 1185.94 1209.93 1242.53 1324.02 1360.99 1366.96 1412.56 1421.60 1476.20 1495.12 1636.30 1649.88 1669.79 1701.46 1790.57 1878.41 1912.01 1934.10 1972.94 2064.99 2158.18 2309.16 2537.79 2544.04 3918.39 3927.24 3936.73 3941.21 3956.77 3984.30 4000.22 4014.37 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141590 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095630 Sum of electronic and zero-point Energies= 0.137806 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102071 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.717 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.922 Vibrational 87.071 32.776 27.529 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.727 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.934 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.211 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103089D-43 -43.986789 -101.283325 Total V=0 0.273484D+17 16.436932 37.847435 Vib (Bot) 0.155856D-57 -57.807276 -133.106172 Vib (Bot) 1 0.359937D+01 0.556226 1.280757 Vib (Bot) 2 0.223639D+01 0.349547 0.804862 Vib (Bot) 3 0.139259D+01 0.143824 0.331168 Vib (Bot) 4 0.114352D+01 0.058243 0.134110 Vib (Bot) 5 0.885572D+00 -0.052776 -0.121521 Vib (Bot) 6 0.741415D+00 -0.129938 -0.299194 Vib (Bot) 7 0.616173D+00 -0.210297 -0.484228 Vib (Bot) 8 0.567650D+00 -0.245920 -0.566251 Vib (Bot) 9 0.545748D+00 -0.263008 -0.605597 Vib (Bot) 10 0.442661D+00 -0.353928 -0.814950 Vib (Bot) 11 0.406328D+00 -0.391123 -0.900593 Vib (Bot) 12 0.375463D+00 -0.425433 -0.979595 Vib (Bot) 13 0.336003D+00 -0.473657 -1.090635 Vib (Bot) 14 0.285190D+00 -0.544866 -1.254601 Vib (Bot) 15 0.249368D+00 -0.603160 -1.388827 Vib (Bot) 16 0.245792D+00 -0.609432 -1.403270 Vib (V=0) 0.413471D+03 2.616445 6.024587 Vib (V=0) 1 0.413393D+01 0.616363 1.419228 Vib (V=0) 2 0.279160D+01 0.445853 1.026615 Vib (V=0) 3 0.197963D+01 0.296585 0.682912 Vib (V=0) 4 0.174805D+01 0.242555 0.558503 Vib (V=0) 5 0.151698D+01 0.180978 0.416718 Vib (V=0) 6 0.139426D+01 0.144343 0.332362 Vib (V=0) 7 0.129352D+01 0.111772 0.257365 Vib (V=0) 8 0.125646D+01 0.099147 0.228295 Vib (V=0) 9 0.124016D+01 0.093479 0.215243 Vib (V=0) 10 0.116779D+01 0.067366 0.155117 Vib (V=0) 11 0.114428D+01 0.058534 0.134780 Vib (V=0) 12 0.112528D+01 0.051260 0.118030 Vib (V=0) 13 0.110241D+01 0.042343 0.097499 Vib (V=0) 14 0.107562D+01 0.031657 0.072893 Vib (V=0) 15 0.105873D+01 0.024787 0.057074 Vib (V=0) 16 0.105715D+01 0.024136 0.055575 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772632D+06 5.887973 13.557559 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002142 -0.000007847 0.000010292 2 6 -0.000009674 0.000006363 0.000014025 3 6 -0.000013949 0.000004539 -0.000002809 4 6 0.000003142 0.000000497 0.000004467 5 6 0.000000353 0.000002393 0.000001974 6 6 0.000005298 0.000000242 -0.000001015 7 1 -0.000000206 -0.000000144 0.000000411 8 1 -0.000003508 0.000005668 0.000009856 9 1 -0.000001427 -0.000000170 0.000000049 10 1 -0.000000997 -0.000000568 -0.000000190 11 6 0.000000616 0.000001787 -0.000000886 12 6 -0.000000623 -0.000000729 0.000000600 13 1 0.000000164 -0.000000043 0.000000000 14 1 0.000000034 -0.000000031 0.000000170 15 1 -0.000000068 0.000000165 -0.000000043 16 1 -0.000000011 -0.000000126 -0.000000046 17 16 0.000017228 -0.000010776 -0.000034267 18 8 0.000002239 -0.000000349 0.000000432 19 8 0.000003530 -0.000000871 -0.000003018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034267 RMS 0.000006703 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000110389 RMS 0.000017727 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 --- -0.06410 0.00216 0.01086 0.01138 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02516 0.02944 0.04199 0.04422 0.04655 Eigenvalues --- 0.06076 0.07779 0.07990 0.08516 0.08589 Eigenvalues --- 0.09253 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14121 0.14727 0.14867 0.16121 Eigenvalues --- 0.18473 0.22907 0.25904 0.26380 0.26833 Eigenvalues --- 0.26938 0.27187 0.27656 0.27936 0.28115 Eigenvalues --- 0.28728 0.36841 0.37731 0.39065 0.45015 Eigenvalues --- 0.49933 0.53990 0.61823 0.75673 0.76880 Eigenvalues --- 0.83833 Eigenvectors required to have negative eigenvalues: R12 R19 D1 D9 D3 1 0.77753 -0.21958 -0.18900 0.18259 -0.16070 R2 R1 D31 R10 D21 1 0.15866 -0.15181 0.14980 -0.14607 -0.14251 Angle between quadratic step and forces= 78.18 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016043 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62298 0.00001 0.00000 0.00002 0.00002 2.62300 R2 2.66847 0.00001 0.00000 -0.00004 -0.00004 2.66843 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.79271 0.00001 0.00000 -0.00001 -0.00001 2.79270 R5 2.06303 0.00001 0.00000 0.00000 0.00000 2.06304 R6 2.81186 0.00000 0.00000 -0.00001 -0.00001 2.81185 R7 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R8 2.81288 0.00001 0.00000 0.00003 0.00003 2.81291 R9 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R10 2.62387 0.00001 0.00000 0.00007 0.00007 2.62393 R11 2.06270 0.00000 0.00000 0.00001 0.00001 2.06271 R12 3.67382 0.00003 0.00000 -0.00077 -0.00077 3.67305 R13 2.05120 0.00000 0.00000 -0.00001 -0.00001 2.05119 R14 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03956 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R18 2.70173 0.00000 0.00000 -0.00002 -0.00002 2.70171 R19 2.78068 -0.00001 0.00000 0.00005 0.00005 2.78073 A1 2.09100 0.00000 0.00000 0.00001 0.00001 2.09101 A2 2.10143 0.00000 0.00000 -0.00001 -0.00001 2.10142 A3 2.08280 0.00000 0.00000 0.00001 0.00001 2.08281 A4 2.09835 -0.00001 0.00000 0.00002 0.00002 2.09838 A5 2.09271 0.00000 0.00000 -0.00002 -0.00002 2.09269 A6 2.03310 0.00000 0.00000 -0.00001 -0.00001 2.03309 A7 2.01075 0.00000 0.00000 -0.00002 -0.00002 2.01072 A8 2.11989 0.00000 0.00000 0.00002 0.00002 2.11991 A9 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A10 2.01237 0.00001 0.00000 0.00000 0.00000 2.01237 A11 2.16491 -0.00001 0.00000 -0.00001 -0.00001 2.16491 A12 2.10576 -0.00001 0.00000 0.00000 0.00000 2.10577 A13 2.08774 -0.00002 0.00000 -0.00004 -0.00004 2.08770 A14 2.04571 0.00000 0.00000 -0.00002 -0.00002 2.04569 A15 1.58653 0.00003 0.00000 0.00019 0.00019 1.58672 A16 2.11559 0.00001 0.00000 -0.00002 -0.00002 2.11557 A17 1.70010 0.00003 0.00000 0.00014 0.00014 1.70025 A18 1.66694 -0.00004 0.00000 -0.00004 -0.00004 1.66690 A19 2.06055 0.00001 0.00000 -0.00002 -0.00002 2.06052 A20 2.09720 0.00000 0.00000 0.00005 0.00005 2.09725 A21 2.11450 -0.00001 0.00000 -0.00002 -0.00002 2.11449 A22 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A23 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A26 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A27 1.97067 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24485 0.00000 0.00000 0.00001 0.00001 2.24486 A29 2.08070 0.00011 0.00000 0.00007 0.00007 2.08077 D1 0.46923 -0.00001 0.00000 0.00000 0.00000 0.46924 D2 -3.04724 -0.00001 0.00000 -0.00002 -0.00002 -3.04726 D3 -2.80843 0.00000 0.00000 0.00004 0.00004 -2.80839 D4 -0.04171 0.00000 0.00000 0.00001 0.00001 -0.04170 D5 0.00402 0.00001 0.00000 0.00004 0.00004 0.00406 D6 2.98910 0.00002 0.00000 0.00009 0.00009 2.98920 D7 -3.00296 0.00000 0.00000 0.00000 0.00000 -3.00296 D8 -0.01788 0.00001 0.00000 0.00006 0.00006 -0.01782 D9 -0.41280 0.00001 0.00000 0.00005 0.00005 -0.41275 D10 2.72384 0.00000 0.00000 0.00004 0.00004 2.72388 D11 3.09132 0.00001 0.00000 0.00008 0.00008 3.09140 D12 -0.05523 0.00000 0.00000 0.00008 0.00008 -0.05515 D13 -0.07296 -0.00001 0.00000 -0.00013 -0.00013 -0.07309 D14 3.05071 -0.00002 0.00000 -0.00010 -0.00010 3.05061 D15 3.07369 0.00000 0.00000 -0.00012 -0.00012 3.07357 D16 -0.08583 -0.00001 0.00000 -0.00009 -0.00009 -0.08592 D17 -0.00741 0.00000 0.00000 0.00001 0.00001 -0.00740 D18 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13571 D19 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D20 0.00052 0.00000 0.00000 0.00000 0.00000 0.00051 D21 0.53454 0.00000 0.00000 0.00016 0.00016 0.53469 D22 -2.88132 -0.00001 0.00000 -0.00017 -0.00017 -2.88149 D23 -1.19421 -0.00005 0.00000 -0.00011 -0.00011 -1.19432 D24 -2.58979 0.00001 0.00000 0.00013 0.00013 -2.58967 D25 0.27754 -0.00001 0.00000 -0.00020 -0.00020 0.27734 D26 1.96465 -0.00004 0.00000 -0.00014 -0.00014 1.96450 D27 -0.01138 0.00000 0.00000 -0.00002 -0.00002 -0.01140 D28 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D29 3.11137 0.00000 0.00000 0.00001 0.00001 3.11138 D30 -0.02712 0.00000 0.00000 0.00003 0.00003 -0.02709 D31 -0.51179 0.00000 0.00000 -0.00010 -0.00010 -0.51189 D32 2.78794 -0.00001 0.00000 -0.00017 -0.00017 2.78777 D33 2.91530 0.00002 0.00000 0.00023 0.00023 2.91553 D34 -0.06815 0.00000 0.00000 0.00017 0.00017 -0.06798 D35 1.15132 0.00005 0.00000 0.00019 0.00019 1.15151 D36 -1.83213 0.00003 0.00000 0.00013 0.00013 -1.83201 D37 1.19688 0.00000 0.00000 -0.00005 -0.00005 1.19683 D38 -0.89809 0.00001 0.00000 -0.00005 -0.00005 -0.89814 D39 -3.03644 0.00000 0.00000 -0.00004 -0.00004 -3.03648 D40 1.85597 0.00000 0.00000 -0.00010 -0.00010 1.85587 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000533 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-1.775540D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,7) 1.092 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4778 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,4) 1.488 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4885 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3399 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3885 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0915 -DE/DX = 0.0 ! ! R12 R(5,19) 1.9441 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0854 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0812 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0808 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0793 -DE/DX = 0.0 ! ! R17 R(12,16) 1.0793 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4297 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8057 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.4031 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.3356 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2268 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9034 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.4882 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2074 -DE/DX = 0.0 ! ! A8 A(2,3,12) 121.4605 -DE/DX = 0.0 ! ! A9 A(4,3,12) 123.3315 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.3003 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.0403 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.6513 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.6189 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.2103 -DE/DX = 0.0 ! ! A15 A(4,5,19) 90.9017 -DE/DX = 0.0 ! ! A16 A(6,5,9) 121.2143 -DE/DX = 0.0 ! ! A17 A(6,5,19) 97.4088 -DE/DX = 0.0 ! ! A18 A(9,5,19) 95.5086 -DE/DX = 0.0 ! ! A19 A(1,6,5) 118.0607 -DE/DX = 0.0 ! ! A20 A(1,6,10) 120.1608 -DE/DX = 0.0 ! ! A21 A(5,6,10) 121.1521 -DE/DX = 0.0 ! ! A22 A(4,11,13) 123.5172 -DE/DX = 0.0 ! ! A23 A(4,11,14) 123.4455 -DE/DX = 0.0 ! ! A24 A(13,11,14) 113.0371 -DE/DX = 0.0 ! ! A25 A(3,12,15) 123.4101 -DE/DX = 0.0 ! ! A26 A(3,12,16) 123.6748 -DE/DX = 0.0 ! ! A27 A(15,12,16) 112.9112 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6207 -DE/DX = 0.0 ! ! A29 A(5,19,17) 119.2154 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 26.885 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -174.5938 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -160.9111 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -2.3899 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2305 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 171.2628 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -172.0569 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -1.0245 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -23.6516 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 156.0646 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 177.1196 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) -3.1642 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -4.1804 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.7926 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 176.1094 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) -4.9176 -DE/DX = 0.0 ! ! D17 D(2,3,12,15) -0.4245 -DE/DX = 0.0 ! ! D18 D(2,3,12,16) -179.6631 -DE/DX = 0.0 ! ! D19 D(4,3,12,15) 179.2682 -DE/DX = 0.0 ! ! D20 D(4,3,12,16) 0.0295 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 30.6266 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -165.0873 -DE/DX = 0.0 ! ! D23 D(3,4,5,19) -68.4233 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) -148.3841 -DE/DX = 0.0 ! ! D25 D(11,4,5,9) 15.9019 -DE/DX = 0.0 ! ! D26 D(11,4,5,19) 112.5659 -DE/DX = 0.0 ! ! D27 D(3,4,11,13) -0.6523 -DE/DX = 0.0 ! ! D28 D(3,4,11,14) 179.5255 -DE/DX = 0.0 ! ! D29 D(5,4,11,13) 178.2684 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) -1.5538 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -29.3234 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 159.7374 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 167.0343 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -3.9049 -DE/DX = 0.0 ! ! D35 D(19,5,6,1) 65.9656 -DE/DX = 0.0 ! ! D36 D(19,5,6,10) -104.9735 -DE/DX = 0.0 ! ! D37 D(4,5,19,17) 68.5761 -DE/DX = 0.0 ! ! D38 D(6,5,19,17) -51.4568 -DE/DX = 0.0 ! ! D39 D(9,5,19,17) -173.9751 -DE/DX = 0.0 ! ! D40 D(18,17,19,5) 106.3393 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-134|Freq|RPM6|ZDO|C8H8O2S1|WLT113|23-Feb-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||w lt_exercise 3_other DA_endo_postfrozen_TS_opt||0,1|C,-1.1348173912,1.3 784979244,-0.0197367986|C,-1.4997440749,2.5717935002,-0.6275817068|C,- 2.744173197,2.6526674867,-1.4205933655|C,-3.2342080942,1.3573409986,-1 .9646973459|C,-2.3498301765,0.186624986,-1.7137651844|C,-1.567471193,0 .1508682457,-0.5672315924|H,-0.4143894185,1.3740044809,0.8008442589|H, -1.094893716,3.5163498517,-0.259150545|H,-2.538422023,-0.7157218912,-2 .2982703613|H,-1.1733891327,-0.7856406361,-0.1853368877|C,-4.393118466 6,1.2097713846,-2.6207521643|C,-3.3737914294,3.8205270767,-1.618135956 2|H,-5.0827023911,2.0219405557,-2.8045825763|H,-4.7363626295,0.2652432 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Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 23 21:09:43 2017.