Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10300. 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 02-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoTS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine, ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.74637 -1.0948 -0.46912 C 1.60484 -1.54873 0.1025 C 0.60132 -0.63286 0.63879 C 0.86559 0.79448 0.52632 C 2.09513 1.21979 -0.12729 C 3.0004 0.32409 -0.59137 H -0.84086 -2.16327 1.08571 H 3.50267 -1.77982 -0.85255 H 1.40435 -2.61477 0.19963 C -0.60227 -1.10875 1.0954 C -0.09535 1.71664 0.87405 H 2.26417 2.29338 -0.21782 H 3.92845 0.63811 -1.06314 H -0.00952 2.76288 0.60192 S -1.98768 -0.15521 -0.61674 O -3.25457 -0.6489 -0.18409 O -1.44798 1.19518 -0.51004 H -1.23485 -0.56091 1.78319 H -0.88734 1.51841 1.58821 Add virtual bond connecting atoms O17 and C11 Dist= 3.79D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.355 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4466 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4559 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3724 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.456 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3765 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3554 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0812 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0832 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,17) 2.0043 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0847 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4269 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4582 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8093 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4927 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.698 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5775 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3761 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.036 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4933 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4804 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6559 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.3163 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.7 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4806 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6467 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1115 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2378 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1289 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 118.0195 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8516 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.9189 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 123.2316 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 111.7212 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 121.8491 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 97.0296 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 123.6157 calculate D2E/DX2 analytically ! ! A25 A(14,11,17) 97.5345 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 113.5356 calculate D2E/DX2 analytically ! ! A27 A(17,11,19) 85.0878 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.8194 calculate D2E/DX2 analytically ! ! A29 A(11,17,15) 122.769 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1869 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9755 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8694 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0808 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2643 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6343 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7899 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3116 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5571 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.6848 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.396 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.4763 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.921 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.8236 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1208 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2182 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 0.7764 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) 159.1133 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 173.6132 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) -28.0499 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.8582 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.8592 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -173.7792 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.9382 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.4785 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,17) -63.0557 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 25.7051 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.2487 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,17) 108.6715 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -162.5678 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.2835 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.8219 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.4634 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.4312 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,15) 57.6328 calculate D2E/DX2 analytically ! ! D36 D(14,11,17,15) -178.8202 calculate D2E/DX2 analytically ! ! D37 D(19,11,17,15) -65.6843 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,11) 102.3867 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.746374 -1.094804 -0.469119 2 6 0 1.604836 -1.548733 0.102496 3 6 0 0.601315 -0.632855 0.638786 4 6 0 0.865589 0.794475 0.526321 5 6 0 2.095133 1.219792 -0.127291 6 6 0 3.000401 0.324091 -0.591367 7 1 0 -0.840855 -2.163272 1.085712 8 1 0 3.502666 -1.779817 -0.852552 9 1 0 1.404345 -2.614771 0.199628 10 6 0 -0.602271 -1.108745 1.095401 11 6 0 -0.095353 1.716636 0.874052 12 1 0 2.264173 2.293377 -0.217817 13 1 0 3.928448 0.638112 -1.063142 14 1 0 -0.009521 2.762879 0.601917 15 16 0 -1.987678 -0.155212 -0.616738 16 8 0 -3.254565 -0.648900 -0.184086 17 8 0 -1.447980 1.195181 -0.510041 18 1 0 -1.234852 -0.560911 1.783193 19 1 0 -0.887335 1.518409 1.588211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354955 0.000000 3 C 2.458074 1.460648 0.000000 4 C 2.845633 2.493339 1.455940 0.000000 5 C 2.428645 2.820979 2.500133 1.455981 0.000000 6 C 1.446630 2.436497 2.860880 2.455180 1.355418 7 H 4.053065 2.706617 2.149831 3.460222 4.640746 8 H 1.090065 2.137118 3.457954 3.934774 3.391874 9 H 2.135079 1.089068 2.183050 3.466979 3.909979 10 C 3.696125 2.459832 1.372439 2.469962 3.767366 11 C 4.217074 3.761459 2.461870 1.376484 2.459222 12 H 3.431536 3.911411 3.472996 2.180937 1.090575 13 H 2.180174 3.397083 3.947370 3.454265 2.138975 14 H 4.860431 4.630936 3.450433 2.155492 2.709692 15 S 4.828651 3.919867 2.916739 3.217083 4.335844 16 O 6.024230 4.950314 3.942738 4.423085 5.666966 17 O 4.778945 4.150175 2.976765 2.566557 3.563812 18 H 4.605227 3.444468 2.164799 2.797973 4.231980 19 H 4.925985 4.222040 2.783060 2.173576 3.453583 6 7 8 9 10 6 C 0.000000 7 H 4.873891 0.000000 8 H 2.178742 4.771800 0.000000 9 H 3.436565 2.455589 2.491422 0.000000 10 C 4.228173 1.081223 4.592969 2.664025 0.000000 11 C 3.697341 3.956546 5.305854 4.633037 2.879017 12 H 2.135336 5.585885 4.304377 5.000348 4.638478 13 H 1.087406 5.933934 2.464147 4.306615 5.313966 14 H 4.053547 5.019177 5.923430 5.574942 3.947702 15 S 5.011118 2.871558 5.730517 4.268689 2.400000 16 O 6.343279 3.119568 6.883748 5.071225 2.980471 17 O 4.533597 3.767524 5.785916 4.811977 2.932702 18 H 4.935497 1.791445 5.556704 3.700186 1.083208 19 H 4.614266 3.716106 6.008971 4.925763 2.688133 11 12 13 14 15 11 C 0.000000 12 H 2.663113 0.000000 13 H 4.594226 2.494852 0.000000 14 H 1.084458 2.462129 4.774375 0.000000 15 S 3.050764 4.922699 5.985749 3.730078 0.000000 16 O 4.086078 6.254167 7.350157 4.773714 1.426856 17 O 2.004303 3.882204 5.433436 2.400686 1.458156 18 H 2.704111 4.939046 6.016556 3.734224 2.547746 19 H 1.084690 3.714070 5.567438 1.814398 2.978852 16 17 18 19 16 O 0.000000 17 O 2.602044 0.000000 18 H 2.820845 2.896240 0.000000 19 H 3.666339 2.195782 2.117158 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.746374 -1.094804 -0.469119 2 6 0 1.604836 -1.548733 0.102496 3 6 0 0.601315 -0.632855 0.638786 4 6 0 0.865589 0.794475 0.526321 5 6 0 2.095133 1.219792 -0.127291 6 6 0 3.000401 0.324091 -0.591367 7 1 0 -0.840855 -2.163272 1.085712 8 1 0 3.502666 -1.779817 -0.852552 9 1 0 1.404345 -2.614771 0.199628 10 6 0 -0.602271 -1.108745 1.095401 11 6 0 -0.095353 1.716636 0.874052 12 1 0 2.264173 2.293377 -0.217817 13 1 0 3.928448 0.638112 -1.063142 14 1 0 -0.009521 2.762879 0.601917 15 16 0 -1.987678 -0.155212 -0.616738 16 8 0 -3.254565 -0.648900 -0.184086 17 8 0 -1.447980 1.195181 -0.510041 18 1 0 -1.234852 -0.560911 1.783193 19 1 0 -0.887335 1.518409 1.588211 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0153995 0.6904702 0.5923872 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4487158309 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) = -0.355617094124E-02 A.U. after 22 cycles NFock= 21 Conv=0.68D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=9.01D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.44D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.51D-05 Max=8.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.88D-05 Max=2.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.74D-06 Max=9.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.49D-06 Max=2.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.07D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.64D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.44D-08 Max=3.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.92D-09 Max=5.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17043 -1.10102 -1.08263 -1.01657 -0.99021 Alpha occ. eigenvalues -- -0.90391 -0.84755 -0.77477 -0.75055 -0.71701 Alpha occ. eigenvalues -- -0.63541 -0.61218 -0.59181 -0.56562 -0.54696 Alpha occ. eigenvalues -- -0.54126 -0.52939 -0.51825 -0.51247 -0.49643 Alpha occ. eigenvalues -- -0.48085 -0.45681 -0.44753 -0.43499 -0.42972 Alpha occ. eigenvalues -- -0.39926 -0.37766 -0.34511 -0.31039 Alpha virt. eigenvalues -- -0.03521 -0.01743 0.02055 0.03127 0.04156 Alpha virt. eigenvalues -- 0.08918 0.09995 0.14101 0.14233 0.15920 Alpha virt. eigenvalues -- 0.16791 0.18100 0.18662 0.19129 0.20455 Alpha virt. eigenvalues -- 0.20631 0.20964 0.21162 0.21434 0.22155 Alpha virt. eigenvalues -- 0.22335 0.22476 0.23716 0.27461 0.28421 Alpha virt. eigenvalues -- 0.28977 0.29571 0.32654 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055241 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.260567 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.793188 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.161470 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.064491 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.225849 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.824834 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859578 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840033 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.547516 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.068251 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858316 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846028 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853238 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808696 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.624948 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.628317 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823925 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.855514 Mulliken charges: 1 1 C -0.055241 2 C -0.260567 3 C 0.206812 4 C -0.161470 5 C -0.064491 6 C -0.225849 7 H 0.175166 8 H 0.140422 9 H 0.159967 10 C -0.547516 11 C -0.068251 12 H 0.141684 13 H 0.153972 14 H 0.146762 15 S 1.191304 16 O -0.624948 17 O -0.628317 18 H 0.176075 19 H 0.144486 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085182 2 C -0.100600 3 C 0.206812 4 C -0.161470 5 C 0.077192 6 C -0.071878 10 C -0.196274 11 C 0.222997 15 S 1.191304 16 O -0.624948 17 O -0.628317 APT charges: 1 1 C -0.055241 2 C -0.260567 3 C 0.206812 4 C -0.161470 5 C -0.064491 6 C -0.225849 7 H 0.175166 8 H 0.140422 9 H 0.159967 10 C -0.547516 11 C -0.068251 12 H 0.141684 13 H 0.153972 14 H 0.146762 15 S 1.191304 16 O -0.624948 17 O -0.628317 18 H 0.176075 19 H 0.144486 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.085182 2 C -0.100600 3 C 0.206812 4 C -0.161470 5 C 0.077192 6 C -0.071878 10 C -0.196274 11 C 0.222997 15 S 1.191304 16 O -0.624948 17 O -0.628317 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4884 Y= 0.7130 Z= -0.5270 Tot= 2.6416 N-N= 3.374487158309D+02 E-N=-6.034185933183D+02 KE=-3.431246237743D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 129.809 15.557 106.913 -17.366 -1.713 38.738 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010008 0.000000096 0.000005925 2 6 0.000007187 -0.000008753 -0.000008481 3 6 -0.000007162 -0.000049349 0.000023639 4 6 0.000015119 0.000054001 -0.000017274 5 6 0.000026038 -0.000005289 -0.000009438 6 6 -0.000012713 0.000004732 0.000010012 7 1 -0.000003102 -0.000012945 -0.000002047 8 1 0.000003905 0.000001757 -0.000002378 9 1 -0.000005082 0.000008678 -0.000005626 10 6 -0.002529408 0.001759583 -0.003148105 11 6 -0.000497104 -0.000191005 -0.000482069 12 1 -0.000010602 -0.000008371 0.000000786 13 1 0.000005457 -0.000002915 -0.000000731 14 1 -0.000005225 0.000001453 -0.000004805 15 16 0.002497776 -0.001741657 0.003165984 16 8 0.000030810 -0.000007170 -0.000014047 17 8 0.000497177 0.000187312 0.000480006 18 1 -0.000005785 0.000005981 0.000002663 19 1 0.000002721 0.000003864 0.000005986 ------------------------------------------------------------------- Cartesian Forces: Max 0.003165984 RMS 0.000834968 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012050218 RMS 0.002408099 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08250 0.00701 0.00843 0.00903 0.01118 Eigenvalues --- 0.01644 0.01983 0.02270 0.02292 0.02450 Eigenvalues --- 0.02537 0.02796 0.03045 0.03272 0.04316 Eigenvalues --- 0.04950 0.06417 0.07041 0.07891 0.08449 Eigenvalues --- 0.10270 0.10708 0.10926 0.10958 0.11180 Eigenvalues --- 0.11213 0.14185 0.14844 0.15028 0.16482 Eigenvalues --- 0.19956 0.23682 0.25815 0.26250 0.26374 Eigenvalues --- 0.26663 0.27393 0.27503 0.27952 0.28059 Eigenvalues --- 0.29313 0.40531 0.41575 0.42472 0.45489 Eigenvalues --- 0.49582 0.61800 0.63766 0.66958 0.70754 Eigenvalues --- 0.85596 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R19 D27 1 -0.71295 -0.30721 -0.25874 0.21309 0.18652 A28 R7 D30 R9 D26 1 -0.16310 0.15639 0.14112 0.13995 0.13586 RFO step: Lambda0=9.115780957D-04 Lambda=-1.28627012D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02718178 RMS(Int)= 0.00036524 Iteration 2 RMS(Cart)= 0.00051367 RMS(Int)= 0.00015926 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00015926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56049 0.00032 0.00000 -0.00137 -0.00137 2.55912 R2 2.73373 0.00054 0.00000 0.00266 0.00266 2.73639 R3 2.05992 0.00000 0.00000 0.00019 0.00019 2.06011 R4 2.76023 -0.00020 0.00000 0.00091 0.00091 2.76114 R5 2.05804 -0.00001 0.00000 0.00038 0.00038 2.05842 R6 2.75133 -0.00199 0.00000 0.00654 0.00654 2.75787 R7 2.59353 0.00057 0.00000 -0.00087 -0.00087 2.59266 R8 2.75141 -0.00031 0.00000 0.00552 0.00553 2.75693 R9 2.60118 -0.00214 0.00000 -0.01184 -0.01184 2.58933 R10 2.56137 0.00022 0.00000 -0.00249 -0.00249 2.55888 R11 2.06089 -0.00001 0.00000 0.00013 0.00013 2.06102 R12 2.05490 0.00000 0.00000 0.00053 0.00053 2.05543 R13 2.04322 0.00001 0.00000 0.00254 0.00254 2.04576 R14 2.04697 0.00001 0.00000 0.00366 0.00366 2.05062 R15 2.04933 0.00000 0.00000 -0.00162 -0.00162 2.04771 R16 3.78758 -0.00414 0.00000 0.13746 0.13746 3.92504 R17 2.04977 0.00000 0.00000 -0.00181 -0.00181 2.04795 R18 2.69637 -0.00003 0.00000 0.00219 0.00219 2.69855 R19 2.75552 0.00045 0.00000 -0.00853 -0.00853 2.74698 A1 2.10852 0.00010 0.00000 0.00022 0.00022 2.10874 A2 2.12045 -0.00005 0.00000 0.00070 0.00070 2.12115 A3 2.05422 -0.00005 0.00000 -0.00092 -0.00092 2.05330 A4 2.12193 -0.00062 0.00000 0.00066 0.00066 2.12259 A5 2.11841 0.00033 0.00000 0.00003 0.00003 2.11844 A6 2.04266 0.00029 0.00000 -0.00067 -0.00067 2.04199 A7 2.05065 0.00032 0.00000 0.00034 0.00034 2.05099 A8 2.10278 0.00222 0.00000 -0.00005 -0.00005 2.10273 A9 2.12330 -0.00270 0.00000 -0.00062 -0.00062 2.12267 A10 2.06501 0.00102 0.00000 -0.00293 -0.00293 2.06208 A11 2.10661 -0.00580 0.00000 0.00386 0.00385 2.11047 A12 2.10278 0.00463 0.00000 -0.00022 -0.00022 2.10256 A13 2.12314 -0.00087 0.00000 0.00081 0.00082 2.12395 A14 2.04398 0.00042 0.00000 -0.00210 -0.00210 2.04188 A15 2.11600 0.00044 0.00000 0.00130 0.00130 2.11730 A16 2.09664 0.00001 0.00000 0.00094 0.00094 2.09759 A17 2.05983 -0.00001 0.00000 -0.00144 -0.00144 2.05839 A18 2.12671 0.00000 0.00000 0.00050 0.00050 2.12721 A19 2.12789 0.00000 0.00000 -0.00143 -0.00152 2.12637 A20 2.15080 0.00000 0.00000 -0.00423 -0.00431 2.14648 A21 1.94990 0.00000 0.00000 -0.00185 -0.00194 1.94796 A22 2.12667 0.00127 0.00000 0.00490 0.00460 2.13127 A23 1.69349 -0.00936 0.00000 -0.02309 -0.02292 1.67057 A24 2.15750 -0.00052 0.00000 0.00771 0.00674 2.16424 A25 1.70230 0.00728 0.00000 0.02294 0.02298 1.72528 A26 1.98157 -0.00023 0.00000 -0.00249 -0.00271 1.97886 A27 1.48506 0.00018 0.00000 -0.04966 -0.04952 1.43555 A28 2.24832 0.00005 0.00000 -0.00165 -0.00165 2.24667 A29 2.14272 -0.01205 0.00000 -0.01396 -0.01396 2.12877 D1 -0.02071 -0.00048 0.00000 0.00046 0.00046 -0.02026 D2 -3.14116 -0.00091 0.00000 -0.00025 -0.00025 -3.14141 D3 3.12186 0.00009 0.00000 0.00043 0.00043 3.12229 D4 0.00141 -0.00034 0.00000 -0.00028 -0.00028 0.00113 D5 0.00461 0.00036 0.00000 0.00047 0.00047 0.00509 D6 -3.13521 0.00046 0.00000 0.00065 0.00065 -3.13456 D7 -3.13793 -0.00018 0.00000 0.00050 0.00050 -3.13742 D8 0.00544 -0.00008 0.00000 0.00068 0.00068 0.00612 D9 0.00972 -0.00026 0.00000 -0.00025 -0.00025 0.00947 D10 3.03137 -0.00187 0.00000 -0.00329 -0.00329 3.02808 D11 3.13105 0.00016 0.00000 0.00043 0.00043 3.13148 D12 -0.13049 -0.00146 0.00000 -0.00261 -0.00261 -0.13309 D13 0.01607 0.00109 0.00000 -0.00087 -0.00087 0.01521 D14 3.01634 0.00029 0.00000 0.00483 0.00484 3.02118 D15 -3.00407 0.00237 0.00000 0.00216 0.00217 -3.00191 D16 -0.00381 0.00157 0.00000 0.00787 0.00787 0.00406 D17 0.01355 0.00072 0.00000 0.01923 0.01922 0.03277 D18 2.77705 0.00073 0.00000 -0.00621 -0.00620 2.77085 D19 3.03012 -0.00073 0.00000 0.01613 0.01612 3.04624 D20 -0.48956 -0.00072 0.00000 -0.00931 -0.00929 -0.49886 D21 -0.03243 -0.00124 0.00000 0.00183 0.00183 -0.03061 D22 3.12168 -0.00082 0.00000 0.00082 0.00082 3.12250 D23 -3.03302 0.00043 0.00000 -0.00420 -0.00419 -3.03721 D24 0.12109 0.00085 0.00000 -0.00521 -0.00520 0.11590 D25 -2.90560 0.00362 0.00000 0.00958 0.00962 -2.89598 D26 -1.10053 0.00651 0.00000 0.02324 0.02328 -1.07725 D27 0.44864 0.00047 0.00000 -0.05109 -0.05118 0.39746 D28 0.09161 0.00248 0.00000 0.01520 0.01524 0.10685 D29 1.89667 0.00538 0.00000 0.02885 0.02890 1.92558 D30 -2.83734 -0.00066 0.00000 -0.04548 -0.04555 -2.88290 D31 0.02240 0.00050 0.00000 -0.00160 -0.00160 0.02081 D32 -3.12103 0.00040 0.00000 -0.00178 -0.00178 -3.12281 D33 -3.13223 0.00007 0.00000 -0.00057 -0.00057 -3.13280 D34 0.00753 -0.00004 0.00000 -0.00076 -0.00076 0.00677 D35 1.00588 -0.00062 0.00000 -0.01232 -0.01167 0.99421 D36 -3.12100 0.00017 0.00000 -0.00739 -0.00729 -3.12829 D37 -1.14641 -0.00031 0.00000 -0.01607 -0.01682 -1.16323 D38 1.78699 0.00000 0.00000 0.02779 0.02779 1.81478 Item Value Threshold Converged? Maximum Force 0.012050 0.000450 NO RMS Force 0.002408 0.000300 NO Maximum Displacement 0.120399 0.001800 NO RMS Displacement 0.027416 0.001200 NO Predicted change in Energy=-1.956762D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.737084 -1.094413 -0.475305 2 6 0 1.591665 -1.541851 0.091924 3 6 0 0.595227 -0.621254 0.634619 4 6 0 0.872074 0.808069 0.533423 5 6 0 2.109729 1.225045 -0.116766 6 6 0 3.004864 0.324273 -0.586802 7 1 0 -0.854638 -2.145198 1.077906 8 1 0 3.487730 -1.782933 -0.863802 9 1 0 1.381070 -2.606881 0.180610 10 6 0 -0.613784 -1.089775 1.083063 11 6 0 -0.071843 1.735057 0.890085 12 1 0 2.288897 2.297767 -0.198429 13 1 0 3.936458 0.631632 -1.056614 14 1 0 0.017036 2.780782 0.620362 15 16 0 -1.980000 -0.203819 -0.601248 16 8 0 -3.243078 -0.712612 -0.171146 17 8 0 -1.475262 1.157407 -0.527958 18 1 0 -1.238383 -0.540723 1.780165 19 1 0 -0.891977 1.534359 1.569478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354229 0.000000 3 C 2.458325 1.461131 0.000000 4 C 2.848725 2.496969 1.459401 0.000000 5 C 2.429405 2.822704 2.503421 1.458905 0.000000 6 C 1.448036 2.437257 2.862209 2.457185 1.354101 7 H 4.051800 2.705658 2.149655 3.464070 4.644702 8 H 1.090165 2.136960 3.458517 3.937917 3.391885 9 H 2.134610 1.089269 2.183206 3.470654 3.911910 10 C 3.695518 2.459824 1.371977 2.472183 3.770346 11 C 4.214292 3.760644 2.462204 1.370216 2.456241 12 H 3.432844 3.913196 3.476086 2.182245 1.090643 13 H 2.180744 3.397237 3.948900 3.456848 2.138315 14 H 4.859658 4.630751 3.450849 2.151800 2.709804 15 S 4.802073 3.876546 2.886766 3.231985 4.359158 16 O 6.000052 4.912390 3.923033 4.443351 5.692979 17 O 4.776748 4.132346 2.966841 2.599721 3.609129 18 H 4.604135 3.444065 2.163536 2.797791 4.233927 19 H 4.925612 4.220747 2.780720 2.170894 3.456780 6 7 8 9 10 6 C 0.000000 7 H 4.874966 0.000000 8 H 2.179497 4.770496 0.000000 9 H 3.437630 2.452892 2.491527 0.000000 10 C 4.228782 1.082569 4.592730 2.663733 0.000000 11 C 3.692917 3.962881 5.303106 4.633221 2.882814 12 H 2.134976 5.590240 4.304885 5.002339 4.641468 13 H 1.087685 5.934775 2.463464 4.306820 5.314711 14 H 4.052011 5.023389 5.922496 5.575023 3.948827 15 S 5.012780 2.802669 5.697246 4.205093 2.342727 16 O 6.347021 3.052389 6.850484 5.009464 2.937427 17 O 4.557313 3.724403 5.778380 4.778134 2.896094 18 H 4.935170 1.792978 5.556060 3.699881 1.085143 19 H 4.615107 3.712435 6.008919 4.923979 2.683295 11 12 13 14 15 11 C 0.000000 12 H 2.659812 0.000000 13 H 4.590606 2.495385 0.000000 14 H 1.083601 2.462737 4.774197 0.000000 15 S 3.102318 4.964240 5.992479 3.793195 0.000000 16 O 4.144156 6.298085 7.357769 4.843411 1.428014 17 O 2.077043 3.946885 5.462840 2.486149 1.453640 18 H 2.707809 4.941009 6.016702 3.735453 2.516869 19 H 1.083731 3.718366 5.570014 1.811269 2.986153 16 17 18 19 16 O 0.000000 17 O 2.597973 0.000000 18 H 2.802849 2.875272 0.000000 19 H 3.688676 2.209423 2.114320 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.717561 -1.140622 -0.449618 2 6 0 1.563583 -1.555434 0.125012 3 6 0 0.582868 -0.605906 0.646067 4 6 0 0.885172 0.815791 0.514764 5 6 0 2.130949 1.196740 -0.141989 6 6 0 3.010626 0.270381 -0.591008 7 1 0 -0.894431 -2.094076 1.119305 8 1 0 3.456423 -1.850503 -0.821925 9 1 0 1.334001 -2.614421 0.236122 10 6 0 -0.634898 -1.043215 1.102277 11 6 0 -0.042654 1.766786 0.849786 12 1 0 2.329235 2.264122 -0.246298 13 1 0 3.948189 0.551044 -1.065626 14 1 0 0.065145 2.804746 0.557877 15 16 0 -1.982798 -0.169550 -0.603080 16 8 0 -3.255310 -0.646553 -0.164442 17 8 0 -1.454093 1.183785 -0.558070 18 1 0 -1.250643 -0.468358 1.786333 19 1 0 -0.867179 1.595266 1.531850 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0140498 0.6914319 0.5923635 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3944434576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.013234 0.000031 0.005431 Ang= 1.64 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) = -0.372396621657E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089183 0.000128216 -0.000044325 2 6 -0.000137580 0.000036927 0.000106501 3 6 0.000475654 0.000174251 -0.000043657 4 6 0.000580607 -0.000555423 -0.000285729 5 6 -0.000163056 0.000015404 0.000149501 6 6 0.000061108 -0.000166272 -0.000030743 7 1 0.000072486 -0.000093838 0.000120956 8 1 -0.000002153 -0.000000971 -0.000000819 9 1 0.000002837 0.000001857 -0.000001531 10 6 -0.000353793 -0.000009335 -0.000069336 11 6 -0.000705983 0.000116048 -0.000328641 12 1 0.000000531 -0.000002299 -0.000002955 13 1 -0.000006013 0.000000351 -0.000003047 14 1 0.000117310 0.000167412 0.000173756 15 16 -0.000156015 -0.000461759 -0.000238569 16 8 -0.000090391 -0.000012510 0.000025259 17 8 0.000201680 0.000661658 0.000194770 18 1 0.000078078 -0.000016683 0.000186013 19 1 -0.000064488 0.000016965 0.000092595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705983 RMS 0.000223598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000789741 RMS 0.000178475 Search for a saddle point. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08304 0.00699 0.00838 0.00902 0.01118 Eigenvalues --- 0.01657 0.01953 0.02275 0.02286 0.02462 Eigenvalues --- 0.02601 0.02784 0.03047 0.03263 0.04316 Eigenvalues --- 0.04950 0.06415 0.07041 0.07891 0.08454 Eigenvalues --- 0.10272 0.10712 0.10941 0.10995 0.11188 Eigenvalues --- 0.11215 0.14184 0.14844 0.15028 0.16482 Eigenvalues --- 0.19968 0.23695 0.25816 0.26250 0.26373 Eigenvalues --- 0.26662 0.27394 0.27502 0.27954 0.28059 Eigenvalues --- 0.29297 0.40531 0.41580 0.42476 0.45488 Eigenvalues --- 0.49612 0.61842 0.63766 0.66973 0.70759 Eigenvalues --- 0.85915 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R19 D27 1 -0.71289 -0.30634 -0.25649 0.21058 0.18903 A28 R7 D30 D26 R9 1 -0.16224 0.15565 0.14131 0.13924 0.13725 RFO step: Lambda0=2.295755945D-07 Lambda=-9.31270981D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00288883 RMS(Int)= 0.00000537 Iteration 2 RMS(Cart)= 0.00000672 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55912 0.00007 0.00000 0.00009 0.00009 2.55921 R2 2.73639 -0.00014 0.00000 -0.00011 -0.00011 2.73628 R3 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R4 2.76114 -0.00010 0.00000 -0.00010 -0.00010 2.76103 R5 2.05842 0.00000 0.00000 -0.00004 -0.00004 2.05838 R6 2.75787 -0.00011 0.00000 -0.00017 -0.00017 2.75769 R7 2.59266 0.00030 0.00000 -0.00015 -0.00015 2.59251 R8 2.75693 -0.00012 0.00000 -0.00047 -0.00047 2.75646 R9 2.58933 0.00079 0.00000 0.00080 0.00080 2.59013 R10 2.55888 0.00009 0.00000 0.00019 0.00019 2.55907 R11 2.06102 0.00000 0.00000 -0.00001 -0.00001 2.06100 R12 2.05543 0.00000 0.00000 -0.00004 -0.00004 2.05539 R13 2.04576 0.00007 0.00000 0.00006 0.00006 2.04581 R14 2.05062 0.00007 0.00000 -0.00013 -0.00013 2.05050 R15 2.04771 0.00013 0.00000 0.00034 0.00034 2.04804 R16 3.92504 -0.00001 0.00000 -0.00164 -0.00164 3.92340 R17 2.04795 0.00010 0.00000 0.00042 0.00042 2.04838 R18 2.69855 0.00009 0.00000 -0.00025 -0.00025 2.69831 R19 2.74698 0.00054 0.00000 0.00079 0.00079 2.74777 A1 2.10874 -0.00003 0.00000 0.00006 0.00006 2.10880 A2 2.12115 0.00001 0.00000 -0.00008 -0.00008 2.12107 A3 2.05330 0.00002 0.00000 0.00002 0.00002 2.05332 A4 2.12259 0.00002 0.00000 -0.00013 -0.00013 2.12246 A5 2.11844 -0.00001 0.00000 0.00002 0.00002 2.11846 A6 2.04199 0.00000 0.00000 0.00012 0.00012 2.04210 A7 2.05099 0.00002 0.00000 -0.00002 -0.00002 2.05097 A8 2.10273 -0.00006 0.00000 0.00039 0.00039 2.10312 A9 2.12267 0.00005 0.00000 -0.00024 -0.00024 2.12243 A10 2.06208 -0.00001 0.00000 0.00027 0.00027 2.06235 A11 2.11047 0.00019 0.00000 -0.00043 -0.00044 2.11003 A12 2.10256 -0.00017 0.00000 0.00046 0.00046 2.10302 A13 2.12395 0.00003 0.00000 -0.00014 -0.00014 2.12381 A14 2.04188 -0.00001 0.00000 0.00019 0.00019 2.04207 A15 2.11730 -0.00002 0.00000 -0.00004 -0.00004 2.11725 A16 2.09759 -0.00003 0.00000 -0.00001 -0.00001 2.09757 A17 2.05839 0.00002 0.00000 0.00006 0.00006 2.05845 A18 2.12721 0.00001 0.00000 -0.00005 -0.00005 2.12716 A19 2.12637 -0.00005 0.00000 -0.00009 -0.00009 2.12627 A20 2.14648 -0.00007 0.00000 0.00007 0.00007 2.14655 A21 1.94796 0.00003 0.00000 -0.00001 -0.00001 1.94795 A22 2.13127 -0.00004 0.00000 0.00016 0.00015 2.13142 A23 1.67057 0.00063 0.00000 0.00265 0.00264 1.67321 A24 2.16424 0.00002 0.00000 0.00000 0.00000 2.16424 A25 1.72528 -0.00034 0.00000 0.00287 0.00287 1.72815 A26 1.97886 -0.00002 0.00000 -0.00078 -0.00078 1.97808 A27 1.43555 -0.00002 0.00000 -0.00145 -0.00145 1.43410 A28 2.24667 -0.00005 0.00000 0.00006 0.00006 2.24673 A29 2.12877 0.00054 0.00000 -0.00075 -0.00075 2.12801 D1 -0.02026 0.00004 0.00000 0.00012 0.00012 -0.02013 D2 -3.14141 0.00007 0.00000 0.00006 0.00006 -3.14135 D3 3.12229 -0.00001 0.00000 0.00004 0.00004 3.12233 D4 0.00113 0.00003 0.00000 -0.00002 -0.00002 0.00112 D5 0.00509 -0.00003 0.00000 -0.00021 -0.00021 0.00488 D6 -3.13456 -0.00003 0.00000 -0.00020 -0.00020 -3.13476 D7 -3.13742 0.00001 0.00000 -0.00013 -0.00013 -3.13755 D8 0.00612 0.00001 0.00000 -0.00012 -0.00012 0.00600 D9 0.00947 0.00002 0.00000 0.00050 0.00050 0.00997 D10 3.02808 0.00014 0.00000 0.00161 0.00161 3.02969 D11 3.13148 -0.00001 0.00000 0.00056 0.00056 3.13204 D12 -0.13309 0.00011 0.00000 0.00167 0.00167 -0.13142 D13 0.01521 -0.00009 0.00000 -0.00102 -0.00102 0.01419 D14 3.02118 0.00001 0.00000 0.00148 0.00148 3.02266 D15 -3.00191 -0.00020 0.00000 -0.00219 -0.00219 -3.00410 D16 0.00406 -0.00010 0.00000 0.00031 0.00031 0.00437 D17 0.03277 0.00007 0.00000 0.00104 0.00104 0.03381 D18 2.77085 -0.00022 0.00000 0.00094 0.00094 2.77179 D19 3.04624 0.00019 0.00000 0.00222 0.00222 3.04846 D20 -0.49886 -0.00010 0.00000 0.00211 0.00211 -0.49674 D21 -0.03061 0.00010 0.00000 0.00098 0.00098 -0.02963 D22 3.12250 0.00006 0.00000 0.00061 0.00061 3.12311 D23 -3.03721 -0.00002 0.00000 -0.00144 -0.00144 -3.03865 D24 0.11590 -0.00006 0.00000 -0.00181 -0.00181 0.11409 D25 -2.89598 -0.00040 0.00000 -0.00802 -0.00802 -2.90400 D26 -1.07725 -0.00040 0.00000 -0.00272 -0.00272 -1.07998 D27 0.39746 -0.00001 0.00000 -0.00270 -0.00270 0.39476 D28 0.10685 -0.00029 0.00000 -0.00548 -0.00548 0.10137 D29 1.92558 -0.00029 0.00000 -0.00018 -0.00018 1.92539 D30 -2.88290 0.00010 0.00000 -0.00016 -0.00016 -2.88306 D31 0.02081 -0.00004 0.00000 -0.00037 -0.00037 0.02044 D32 -3.12281 -0.00004 0.00000 -0.00037 -0.00037 -3.12319 D33 -3.13280 0.00000 0.00000 0.00002 0.00002 -3.13278 D34 0.00677 0.00000 0.00000 0.00002 0.00002 0.00678 D35 0.99421 -0.00006 0.00000 -0.00404 -0.00405 0.99016 D36 -3.12829 -0.00002 0.00000 -0.00256 -0.00255 -3.13084 D37 -1.16323 -0.00002 0.00000 -0.00375 -0.00375 -1.16698 D38 1.81478 0.00002 0.00000 0.00413 0.00413 1.81891 Item Value Threshold Converged? Maximum Force 0.000790 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.011424 0.001800 NO RMS Displacement 0.002891 0.001200 NO Predicted change in Energy=-4.541572D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.737662 -1.094781 -0.475177 2 6 0 1.592483 -1.542485 0.092443 3 6 0 0.595722 -0.621962 0.634521 4 6 0 0.871658 0.807327 0.531690 5 6 0 2.109127 1.224608 -0.118099 6 6 0 3.004793 0.323899 -0.587527 7 1 0 -0.852099 -2.146106 1.083268 8 1 0 3.488592 -1.783209 -0.863277 9 1 0 1.382440 -2.607550 0.181803 10 6 0 -0.612397 -1.090381 1.085229 11 6 0 -0.072729 1.733979 0.889603 12 1 0 2.287831 2.297348 -0.200444 13 1 0 3.936255 0.631450 -1.057428 14 1 0 0.018223 2.781104 0.625346 15 16 0 -1.981656 -0.200202 -0.604603 16 8 0 -3.244197 -0.712213 -0.177192 17 8 0 -1.478871 1.161940 -0.526746 18 1 0 -1.236982 -0.540080 1.781255 19 1 0 -0.892985 1.532248 1.568897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354277 0.000000 3 C 2.458230 1.461076 0.000000 4 C 2.848467 2.496827 1.459309 0.000000 5 C 2.429429 2.822775 2.503329 1.458656 0.000000 6 C 1.447976 2.437287 2.862111 2.456952 1.354200 7 H 4.052212 2.705933 2.149553 3.463863 4.644767 8 H 1.090161 2.136956 3.458409 3.937658 3.391929 9 H 2.134648 1.089250 2.183217 3.470548 3.911963 10 C 3.695643 2.459983 1.371898 2.471866 3.770128 11 C 4.214594 3.760799 2.462184 1.370639 2.456709 12 H 3.432836 3.913261 3.476028 2.182138 1.090635 13 H 2.180714 3.397273 3.948784 3.456585 2.138357 14 H 4.860965 4.632030 3.451731 2.152422 2.710585 15 S 4.805100 3.880988 2.890707 3.232288 4.359046 16 O 6.001483 4.914828 3.925813 4.444298 5.693229 17 O 4.782739 4.138904 2.972336 2.602119 3.611738 18 H 4.604017 3.444238 2.163448 2.797013 4.232980 19 H 4.925558 4.220362 2.780275 2.171469 3.457351 6 7 8 9 10 6 C 0.000000 7 H 4.875254 0.000000 8 H 2.179450 4.770989 0.000000 9 H 3.437629 2.453311 2.491507 0.000000 10 C 4.228754 1.082598 4.592907 2.664086 0.000000 11 C 3.693424 3.962321 5.303415 4.633289 2.882103 12 H 2.135034 5.590292 4.304895 5.002386 4.641226 13 H 1.087665 5.935127 2.463468 4.306830 5.314688 14 H 4.053211 5.024396 5.923885 5.576326 3.949376 15 S 5.013946 2.812713 5.700565 4.210808 2.350069 16 O 6.347581 3.060546 6.851876 5.012679 2.943313 17 O 4.561716 3.732045 5.784708 4.785206 2.902101 18 H 4.934597 1.792942 5.556075 3.700547 1.085076 19 H 4.615512 3.710499 6.008823 4.923364 2.681575 11 12 13 14 15 11 C 0.000000 12 H 2.660419 0.000000 13 H 4.591128 2.495384 0.000000 14 H 1.083778 2.463142 4.775324 0.000000 15 S 3.101244 4.962824 5.993194 3.794797 0.000000 16 O 4.144891 6.297725 7.357931 4.846723 1.427882 17 O 2.076176 3.947615 5.466867 2.488031 1.454059 18 H 2.705896 4.939882 6.016061 3.733889 2.522375 19 H 1.083954 3.719346 5.570510 1.811141 2.985078 16 17 18 19 16 O 0.000000 17 O 2.598272 0.000000 18 H 2.809636 2.877890 0.000000 19 H 3.689801 2.207286 2.111392 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719657 -1.138162 -0.451647 2 6 0 1.566837 -1.555117 0.123872 3 6 0 0.585119 -0.607300 0.646000 4 6 0 0.884784 0.814816 0.514212 5 6 0 2.129430 1.198147 -0.142744 6 6 0 3.010348 0.273300 -0.592743 7 1 0 -0.888071 -2.097744 1.124400 8 1 0 3.459325 -1.846738 -0.824825 9 1 0 1.339104 -2.614503 0.234803 10 6 0 -0.630898 -1.046314 1.104993 11 6 0 -0.044345 1.764119 0.852140 12 1 0 2.325950 2.265868 -0.246849 13 1 0 3.947091 0.555692 -1.067909 14 1 0 0.064131 2.803963 0.566598 15 16 0 -1.984094 -0.168374 -0.604073 16 8 0 -3.255233 -0.650541 -0.167533 17 8 0 -1.458843 1.186562 -0.553609 18 1 0 -1.246733 -0.471604 1.788985 19 1 0 -0.868282 1.589958 1.534601 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116495 0.6907947 0.5919393 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3169523430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000729 -0.000181 -0.000429 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372762778954E-02 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000892 -0.000001048 0.000001478 2 6 0.000002478 -0.000003132 -0.000005005 3 6 -0.000043363 0.000000145 -0.000013807 4 6 0.000010705 0.000023221 0.000022217 5 6 -0.000000035 -0.000005311 -0.000000481 6 6 -0.000001604 0.000000495 -0.000000091 7 1 -0.000018187 0.000024584 -0.000028206 8 1 -0.000000273 -0.000000013 0.000000071 9 1 -0.000000487 -0.000000029 -0.000000221 10 6 -0.000007563 0.000030691 -0.000014660 11 6 -0.000049516 -0.000001211 -0.000032205 12 1 0.000000523 -0.000000255 0.000000132 13 1 0.000000147 0.000000273 0.000000407 14 1 0.000023441 -0.000002683 -0.000007317 15 16 0.000053180 -0.000031440 0.000061880 16 8 0.000018114 0.000000986 0.000000299 17 8 0.000006733 -0.000028169 0.000040380 18 1 -0.000008131 -0.000007369 -0.000029593 19 1 0.000014728 0.000000267 0.000004722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061880 RMS 0.000019655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000281472 RMS 0.000065347 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07950 0.00427 0.00727 0.00896 0.01115 Eigenvalues --- 0.01662 0.01693 0.02188 0.02280 0.02383 Eigenvalues --- 0.02629 0.02771 0.03046 0.03257 0.04319 Eigenvalues --- 0.04952 0.06451 0.07042 0.07897 0.08470 Eigenvalues --- 0.10281 0.10720 0.10945 0.11122 0.11210 Eigenvalues --- 0.11326 0.14187 0.14844 0.15027 0.16482 Eigenvalues --- 0.20015 0.23807 0.25834 0.26250 0.26374 Eigenvalues --- 0.26664 0.27398 0.27502 0.27961 0.28060 Eigenvalues --- 0.29277 0.40532 0.41588 0.42525 0.45487 Eigenvalues --- 0.49678 0.62028 0.63766 0.66995 0.70781 Eigenvalues --- 0.86967 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R19 D27 1 -0.73128 -0.29327 -0.24989 0.21295 0.16562 A28 R7 D30 R9 R6 1 -0.16315 0.15380 0.13847 0.13786 -0.13514 RFO step: Lambda0=5.082812363D-07 Lambda=-9.70558901D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00135836 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55921 0.00001 0.00000 -0.00004 -0.00004 2.55917 R2 2.73628 0.00002 0.00000 0.00005 0.00005 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76103 0.00000 0.00000 0.00005 0.00005 2.76109 R5 2.05838 0.00000 0.00000 0.00001 0.00001 2.05839 R6 2.75769 -0.00005 0.00000 0.00015 0.00015 2.75784 R7 2.59251 -0.00001 0.00000 -0.00010 -0.00010 2.59241 R8 2.75646 -0.00001 0.00000 0.00011 0.00011 2.75657 R9 2.59013 -0.00007 0.00000 -0.00024 -0.00024 2.58990 R10 2.55907 0.00001 0.00000 -0.00005 -0.00005 2.55901 R11 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R12 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R13 2.04581 -0.00002 0.00000 -0.00001 -0.00001 2.04580 R14 2.05050 -0.00002 0.00000 0.00000 0.00000 2.05050 R15 2.04804 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92340 -0.00011 0.00000 0.00290 0.00290 3.92630 R17 2.04838 -0.00001 0.00000 -0.00007 -0.00007 2.04830 R18 2.69831 -0.00002 0.00000 -0.00004 -0.00004 2.69827 R19 2.74777 0.00000 0.00000 -0.00025 -0.00025 2.74752 A1 2.10880 0.00000 0.00000 -0.00001 -0.00001 2.10878 A2 2.12107 0.00000 0.00000 0.00002 0.00002 2.12109 A3 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12246 -0.00002 0.00000 0.00002 0.00002 2.12247 A5 2.11846 0.00001 0.00000 0.00000 0.00000 2.11846 A6 2.04210 0.00001 0.00000 -0.00002 -0.00002 2.04209 A7 2.05097 0.00001 0.00000 0.00003 0.00003 2.05099 A8 2.10312 0.00005 0.00000 -0.00008 -0.00008 2.10304 A9 2.12243 -0.00007 0.00000 0.00006 0.00006 2.12249 A10 2.06235 0.00003 0.00000 -0.00011 -0.00011 2.06224 A11 2.11003 -0.00017 0.00000 0.00016 0.00016 2.11020 A12 2.10302 0.00013 0.00000 -0.00001 -0.00001 2.10301 A13 2.12381 -0.00002 0.00000 0.00005 0.00005 2.12386 A14 2.04207 0.00001 0.00000 -0.00004 -0.00004 2.04203 A15 2.11725 0.00001 0.00000 -0.00001 -0.00001 2.11724 A16 2.09757 0.00000 0.00000 0.00002 0.00002 2.09760 A17 2.05845 0.00000 0.00000 -0.00003 -0.00003 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12716 A19 2.12627 0.00001 0.00000 0.00013 0.00013 2.12641 A20 2.14655 0.00001 0.00000 0.00010 0.00010 2.14666 A21 1.94795 -0.00001 0.00000 -0.00002 -0.00002 1.94793 A22 2.13142 0.00002 0.00000 -0.00030 -0.00030 2.13112 A23 1.67321 -0.00026 0.00000 -0.00018 -0.00018 1.67303 A24 2.16424 -0.00002 0.00000 0.00029 0.00029 2.16453 A25 1.72815 0.00021 0.00000 0.00177 0.00177 1.72992 A26 1.97808 0.00001 0.00000 0.00005 0.00005 1.97814 A27 1.43410 0.00001 0.00000 -0.00182 -0.00182 1.43228 A28 2.24673 0.00001 0.00000 0.00033 0.00033 2.24706 A29 2.12801 -0.00028 0.00000 0.00027 0.00027 2.12828 D1 -0.02013 -0.00001 0.00000 -0.00013 -0.00013 -0.02027 D2 -3.14135 -0.00003 0.00000 -0.00021 -0.00021 -3.14156 D3 3.12233 0.00000 0.00000 -0.00004 -0.00004 3.12229 D4 0.00112 -0.00001 0.00000 -0.00011 -0.00011 0.00100 D5 0.00488 0.00001 0.00000 -0.00003 -0.00003 0.00485 D6 -3.13476 0.00001 0.00000 0.00001 0.00001 -3.13474 D7 -3.13755 -0.00001 0.00000 -0.00012 -0.00012 -3.13767 D8 0.00600 0.00000 0.00000 -0.00007 -0.00007 0.00592 D9 0.00997 -0.00001 0.00000 0.00023 0.00023 0.01020 D10 3.02969 -0.00005 0.00000 0.00030 0.00030 3.02999 D11 3.13204 0.00001 0.00000 0.00030 0.00030 3.13235 D12 -0.13142 -0.00004 0.00000 0.00037 0.00037 -0.13105 D13 0.01419 0.00003 0.00000 -0.00017 -0.00017 0.01402 D14 3.02266 0.00000 0.00000 0.00017 0.00017 3.02283 D15 -3.00410 0.00007 0.00000 -0.00023 -0.00023 -3.00433 D16 0.00437 0.00004 0.00000 0.00012 0.00012 0.00449 D17 0.03381 -0.00001 0.00000 -0.00006 -0.00006 0.03375 D18 2.77179 0.00004 0.00000 0.00061 0.00061 2.77240 D19 3.04846 -0.00005 0.00000 0.00001 0.00001 3.04847 D20 -0.49674 0.00000 0.00000 0.00068 0.00068 -0.49607 D21 -0.02963 -0.00003 0.00000 0.00002 0.00002 -0.02961 D22 3.12311 -0.00002 0.00000 -0.00001 -0.00001 3.12310 D23 -3.03865 0.00002 0.00000 -0.00034 -0.00034 -3.03899 D24 0.11409 0.00003 0.00000 -0.00038 -0.00038 0.11371 D25 -2.90400 0.00010 0.00000 -0.00070 -0.00070 -2.90470 D26 -1.07998 0.00019 0.00000 0.00124 0.00124 -1.07874 D27 0.39476 0.00003 0.00000 -0.00106 -0.00106 0.39370 D28 0.10137 0.00006 0.00000 -0.00035 -0.00035 0.10102 D29 1.92539 0.00015 0.00000 0.00159 0.00159 1.92698 D30 -2.88306 -0.00001 0.00000 -0.00071 -0.00071 -2.88377 D31 0.02044 0.00002 0.00000 0.00009 0.00009 0.02053 D32 -3.12319 0.00001 0.00000 0.00004 0.00004 -3.12315 D33 -3.13278 0.00000 0.00000 0.00013 0.00013 -3.13265 D34 0.00678 0.00000 0.00000 0.00008 0.00008 0.00686 D35 0.99016 -0.00002 0.00000 -0.00303 -0.00303 0.98713 D36 -3.13084 -0.00002 0.00000 -0.00299 -0.00299 -3.13383 D37 -1.16698 -0.00002 0.00000 -0.00329 -0.00329 -1.17027 D38 1.81891 -0.00001 0.00000 0.00336 0.00336 1.82227 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.007827 0.001800 NO RMS Displacement 0.001358 0.001200 NO Predicted change in Energy=-2.311587D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.737215 -1.094846 -0.475383 2 6 0 1.591873 -1.542233 0.092108 3 6 0 0.595457 -0.621452 0.634457 4 6 0 0.871796 0.807850 0.531773 5 6 0 2.109481 1.224729 -0.117996 6 6 0 3.004839 0.323790 -0.587485 7 1 0 -0.852701 -2.145287 1.083290 8 1 0 3.487894 -1.783457 -0.863648 9 1 0 1.381360 -2.607239 0.181118 10 6 0 -0.612631 -1.089650 1.085315 11 6 0 -0.071977 1.734799 0.890057 12 1 0 2.288535 2.297420 -0.200276 13 1 0 3.936430 0.631078 -1.057315 14 1 0 0.019959 2.781963 0.626285 15 16 0 -1.980948 -0.201649 -0.604317 16 8 0 -3.243042 -0.716355 -0.178891 17 8 0 -1.480637 1.161202 -0.525408 18 1 0 -1.237311 -0.539127 1.781084 19 1 0 -0.892723 1.533397 1.568796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354256 0.000000 3 C 2.458246 1.461104 0.000000 4 C 2.848579 2.496939 1.459388 0.000000 5 C 2.429445 2.822789 2.503366 1.458716 0.000000 6 C 1.448004 2.437285 2.862123 2.457016 1.354171 7 H 4.052207 2.705930 2.149577 3.463968 4.644848 8 H 1.090162 2.136949 3.458434 3.937771 3.391933 9 H 2.134636 1.089255 2.183233 3.470655 3.911983 10 C 3.695575 2.459905 1.371845 2.471930 3.770173 11 C 4.214603 3.760859 2.462259 1.370515 2.456644 12 H 3.432851 3.913279 3.476076 2.182169 1.090640 13 H 2.180728 3.397264 3.948800 3.456650 2.138337 14 H 4.860740 4.631946 3.451739 2.152134 2.710171 15 S 4.803695 3.879075 2.889405 3.232327 4.359205 16 O 5.999553 4.912425 3.924872 4.445237 5.693945 17 O 4.783569 4.138865 2.972088 2.603157 3.613719 18 H 4.604055 3.444292 2.163463 2.797044 4.233049 19 H 4.925726 4.220583 2.780476 2.171489 3.457422 6 7 8 9 10 6 C 0.000000 7 H 4.875289 0.000000 8 H 2.179472 4.770980 0.000000 9 H 3.437639 2.453231 2.491513 0.000000 10 C 4.228731 1.082592 4.592835 2.663954 0.000000 11 C 3.693356 3.962566 5.303423 4.633366 2.882350 12 H 2.135003 5.590397 4.304890 5.002410 4.641309 13 H 1.087671 5.935163 2.463468 4.306831 5.314671 14 H 4.052821 5.024756 5.923642 5.576296 3.949717 15 S 5.013426 2.810460 5.698912 4.208193 2.348551 16 O 6.347036 3.057561 6.849314 5.009006 2.942215 17 O 4.563399 3.730292 5.785475 4.784491 2.900723 18 H 4.934631 1.792928 5.556125 3.700597 1.085078 19 H 4.615592 3.710799 6.009002 4.923614 2.681899 11 12 13 14 15 11 C 0.000000 12 H 2.660336 0.000000 13 H 4.591055 2.495349 0.000000 14 H 1.083780 2.462604 4.774888 0.000000 15 S 3.102766 4.963575 5.992830 3.797361 0.000000 16 O 4.148067 6.299336 7.357447 4.851156 1.427862 17 O 2.077710 3.950108 5.468873 2.490994 1.453926 18 H 2.706043 4.939977 6.016102 3.734157 2.521314 19 H 1.083916 3.719374 5.570580 1.811141 2.986142 16 17 18 19 16 O 0.000000 17 O 2.598339 0.000000 18 H 2.809959 2.875801 0.000000 19 H 3.693209 2.206777 2.111673 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718339 -1.140150 -0.450770 2 6 0 1.565092 -1.555353 0.125110 3 6 0 0.584412 -0.606025 0.646517 4 6 0 0.885476 0.815747 0.513329 5 6 0 2.130575 1.197085 -0.144062 6 6 0 3.010511 0.270906 -0.593153 7 1 0 -0.890139 -2.094594 1.126666 8 1 0 3.457239 -1.849832 -0.823372 9 1 0 1.336149 -2.614399 0.236842 10 6 0 -0.631861 -1.043462 1.106178 11 6 0 -0.042351 1.766364 0.850633 12 1 0 2.328192 2.264500 -0.249262 13 1 0 3.947558 0.551861 -1.068584 14 1 0 0.067831 2.805853 0.564448 15 16 0 -1.983602 -0.168605 -0.603533 16 8 0 -3.254661 -0.652148 -0.168349 17 8 0 -1.459857 1.186789 -0.553521 18 1 0 -1.247353 -0.467360 1.789312 19 1 0 -0.866866 1.593845 1.532752 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0110513 0.6909456 0.5919757 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3172029206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000559 -0.000009 0.000189 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372769601842E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000493 0.000000872 -0.000004070 2 6 -0.000002525 0.000000919 0.000001062 3 6 0.000012631 0.000002172 -0.000008683 4 6 0.000013063 -0.000010576 0.000022025 5 6 -0.000001564 0.000001169 -0.000003122 6 6 0.000000285 -0.000000760 -0.000000670 7 1 0.000003561 -0.000007652 0.000001564 8 1 0.000000393 0.000000117 0.000000443 9 1 0.000002218 -0.000000194 0.000004612 10 6 -0.000004753 -0.000007563 0.000002606 11 6 0.000007827 0.000013946 0.000024685 12 1 0.000000905 0.000000094 0.000002768 13 1 0.000000167 -0.000000237 -0.000000036 14 1 -0.000020187 -0.000002399 -0.000023227 15 16 -0.000033988 0.000010874 -0.000034680 16 8 -0.000003391 -0.000002290 0.000009240 17 8 0.000013337 0.000007856 -0.000016253 18 1 0.000006857 -0.000000458 0.000015644 19 1 0.000005657 -0.000005890 0.000006092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034680 RMS 0.000010711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000108755 RMS 0.000022686 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08635 0.00609 0.00743 0.00893 0.01115 Eigenvalues --- 0.01646 0.01927 0.02247 0.02277 0.02415 Eigenvalues --- 0.02562 0.02780 0.03045 0.03265 0.04314 Eigenvalues --- 0.04951 0.06450 0.07047 0.07907 0.08473 Eigenvalues --- 0.10283 0.10720 0.10945 0.11127 0.11211 Eigenvalues --- 0.11344 0.14187 0.14844 0.15028 0.16482 Eigenvalues --- 0.20022 0.23909 0.25853 0.26251 0.26377 Eigenvalues --- 0.26673 0.27401 0.27502 0.27962 0.28060 Eigenvalues --- 0.29349 0.40535 0.41588 0.42555 0.45489 Eigenvalues --- 0.49688 0.62092 0.63766 0.66997 0.70788 Eigenvalues --- 0.87205 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R19 D27 1 -0.73809 -0.28386 -0.23990 0.21141 0.17339 A28 R7 D30 R9 R6 1 -0.15942 0.15256 0.14073 0.13691 -0.13438 RFO step: Lambda0=4.744023518D-08 Lambda=-2.25331029D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059228 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55918 R2 2.73633 -0.00001 0.00000 -0.00001 -0.00001 2.73632 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00000 0.00000 2.76109 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75784 0.00001 0.00000 -0.00001 -0.00001 2.75783 R7 2.59241 0.00001 0.00000 0.00001 0.00001 2.59242 R8 2.75657 0.00000 0.00000 -0.00001 -0.00001 2.75656 R9 2.58990 0.00003 0.00000 0.00005 0.00005 2.58994 R10 2.55901 0.00000 0.00000 0.00001 0.00001 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04580 0.00001 0.00000 0.00000 0.00000 2.04581 R14 2.05050 0.00001 0.00000 -0.00001 -0.00001 2.05049 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92630 0.00004 0.00000 -0.00048 -0.00048 3.92582 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.69827 0.00001 0.00000 0.00002 0.00002 2.69829 R19 2.74752 0.00001 0.00000 0.00002 0.00002 2.74755 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12247 0.00001 0.00000 0.00001 0.00001 2.12248 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 A7 2.05099 0.00000 0.00000 -0.00002 -0.00002 2.05098 A8 2.10304 -0.00002 0.00000 -0.00002 -0.00002 2.10302 A9 2.12249 0.00002 0.00000 0.00003 0.00003 2.12252 A10 2.06224 -0.00001 0.00000 0.00001 0.00001 2.06225 A11 2.11020 0.00005 0.00000 -0.00004 -0.00004 2.11015 A12 2.10301 -0.00004 0.00000 -0.00002 -0.00002 2.10299 A13 2.12386 0.00001 0.00000 0.00000 0.00000 2.12387 A14 2.04203 0.00000 0.00000 -0.00001 -0.00001 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A16 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12641 0.00000 0.00000 -0.00004 -0.00004 2.12637 A20 2.14666 -0.00001 0.00000 -0.00003 -0.00003 2.14662 A21 1.94793 0.00000 0.00000 0.00003 0.00003 1.94797 A22 2.13112 -0.00001 0.00000 0.00010 0.00010 2.13121 A23 1.67303 0.00009 0.00000 0.00000 0.00000 1.67303 A24 2.16453 0.00000 0.00000 -0.00015 -0.00015 2.16438 A25 1.72992 -0.00009 0.00000 -0.00097 -0.00097 1.72895 A26 1.97814 0.00000 0.00000 0.00009 0.00009 1.97823 A27 1.43228 0.00000 0.00000 0.00069 0.00069 1.43297 A28 2.24706 0.00000 0.00000 -0.00012 -0.00012 2.24694 A29 2.12828 0.00011 0.00000 -0.00003 -0.00003 2.12825 D1 -0.02027 0.00000 0.00000 0.00013 0.00013 -0.02013 D2 -3.14156 0.00001 0.00000 0.00022 0.00022 -3.14134 D3 3.12229 0.00000 0.00000 0.00004 0.00004 3.12234 D4 0.00100 0.00000 0.00000 0.00013 0.00013 0.00113 D5 0.00485 0.00000 0.00000 0.00000 0.00000 0.00485 D6 -3.13474 0.00000 0.00000 -0.00005 -0.00005 -3.13480 D7 -3.13767 0.00000 0.00000 0.00009 0.00009 -3.13758 D8 0.00592 0.00000 0.00000 0.00003 0.00003 0.00596 D9 0.01020 0.00000 0.00000 -0.00018 -0.00018 0.01003 D10 3.02999 0.00001 0.00000 -0.00021 -0.00021 3.02978 D11 3.13235 0.00000 0.00000 -0.00026 -0.00026 3.13209 D12 -0.13105 0.00001 0.00000 -0.00029 -0.00029 -0.13134 D13 0.01402 -0.00001 0.00000 0.00009 0.00009 0.01410 D14 3.02283 -0.00001 0.00000 -0.00033 -0.00033 3.02251 D15 -3.00433 -0.00002 0.00000 0.00012 0.00012 -3.00421 D16 0.00449 -0.00002 0.00000 -0.00029 -0.00029 0.00420 D17 0.03375 0.00000 0.00000 -0.00014 -0.00014 0.03360 D18 2.77240 -0.00002 0.00000 -0.00026 -0.00026 2.77214 D19 3.04847 0.00001 0.00000 -0.00018 -0.00018 3.04829 D20 -0.49607 -0.00001 0.00000 -0.00030 -0.00030 -0.49636 D21 -0.02961 0.00001 0.00000 0.00004 0.00004 -0.02956 D22 3.12310 0.00001 0.00000 0.00010 0.00010 3.12319 D23 -3.03899 0.00000 0.00000 0.00046 0.00046 -3.03853 D24 0.11371 0.00000 0.00000 0.00051 0.00051 0.11422 D25 -2.90470 -0.00001 0.00000 0.00098 0.00098 -2.90372 D26 -1.07874 -0.00006 0.00000 -0.00018 -0.00018 -1.07892 D27 0.39370 0.00000 0.00000 0.00065 0.00065 0.39434 D28 0.10102 -0.00001 0.00000 0.00056 0.00056 0.10158 D29 1.92698 -0.00005 0.00000 -0.00060 -0.00060 1.92638 D30 -2.88377 0.00001 0.00000 0.00023 0.00023 -2.88354 D31 0.02053 0.00000 0.00000 -0.00009 -0.00009 0.02044 D32 -3.12315 0.00000 0.00000 -0.00003 -0.00003 -3.12318 D33 -3.13265 0.00000 0.00000 -0.00015 -0.00015 -3.13280 D34 0.00686 0.00000 0.00000 -0.00009 -0.00009 0.00677 D35 0.98713 0.00001 0.00000 0.00144 0.00144 0.98857 D36 -3.13383 0.00000 0.00000 0.00131 0.00131 -3.13252 D37 -1.17027 0.00002 0.00000 0.00157 0.00157 -1.16870 D38 1.82227 -0.00002 0.00000 -0.00196 -0.00196 1.82031 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002948 0.001800 NO RMS Displacement 0.000592 0.001200 YES Predicted change in Energy=-8.894549D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.737332 -1.094793 -0.475386 2 6 0 1.592062 -1.542277 0.092177 3 6 0 0.595551 -0.621592 0.634518 4 6 0 0.871834 0.807723 0.531937 5 6 0 2.109485 1.224715 -0.117811 6 6 0 3.004863 0.323860 -0.587433 7 1 0 -0.852572 -2.145561 1.082934 8 1 0 3.488056 -1.783341 -0.863675 9 1 0 1.381713 -2.607304 0.181326 10 6 0 -0.612555 -1.089912 1.085220 11 6 0 -0.072194 1.734584 0.889870 12 1 0 2.288521 2.297421 -0.199920 13 1 0 3.936418 0.631232 -1.057277 14 1 0 0.019202 2.781625 0.625427 15 16 0 -1.981386 -0.201328 -0.604399 16 8 0 -3.243545 -0.714795 -0.177638 17 8 0 -1.479918 1.161154 -0.526221 18 1 0 -1.237199 -0.539574 1.781164 19 1 0 -0.892799 1.533097 1.568753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354258 0.000000 3 C 2.458258 1.461105 0.000000 4 C 2.848569 2.496922 1.459382 0.000000 5 C 2.429438 2.822777 2.503367 1.458710 0.000000 6 C 1.448000 2.437283 2.862137 2.457016 1.354174 7 H 4.052146 2.705880 2.149563 3.463966 4.644818 8 H 1.090162 2.136951 3.458442 3.937761 3.391928 9 H 2.134634 1.089255 2.183228 3.470636 3.911970 10 C 3.695573 2.459900 1.371852 2.471953 3.770184 11 C 4.214586 3.760835 2.462246 1.370539 2.456646 12 H 3.432846 3.913267 3.476071 2.182159 1.090639 13 H 2.180726 3.397263 3.948814 3.456650 2.138341 14 H 4.860724 4.631887 3.451688 2.152211 2.710287 15 S 4.804292 3.879806 2.890007 3.232694 4.359541 16 O 6.000329 4.913311 3.925168 4.444987 5.693875 17 O 4.782999 4.138601 2.972048 2.602951 3.613123 18 H 4.604040 3.444243 2.163446 2.797105 4.233098 19 H 4.925664 4.220515 2.780409 2.171425 3.457356 6 7 8 9 10 6 C 0.000000 7 H 4.875242 0.000000 8 H 2.179468 4.770906 0.000000 9 H 3.437635 2.453189 2.491510 0.000000 10 C 4.228740 1.082594 4.592826 2.663947 0.000000 11 C 3.693352 3.962549 5.303404 4.633344 2.882348 12 H 2.135007 5.590373 4.304890 5.002397 4.641320 13 H 1.087670 5.935109 2.463468 4.306828 5.314677 14 H 4.052877 5.024587 5.923621 5.576219 3.949598 15 S 5.013860 2.810935 5.699542 4.209100 2.349062 16 O 6.347389 3.058249 6.850320 5.010335 2.942385 17 O 4.562683 3.730591 5.784868 4.784437 2.901096 18 H 4.934659 1.792946 5.556092 3.700498 1.085075 19 H 4.615536 3.710818 6.008940 4.923544 2.681887 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591050 2.495359 0.000000 14 H 1.083780 2.462815 4.774963 0.000000 15 S 3.102517 4.963814 5.993218 3.796424 0.000000 16 O 4.146866 6.299023 7.357814 4.849267 1.427872 17 O 2.077456 3.949520 5.468047 2.489896 1.453939 18 H 2.706185 4.940034 6.016132 3.734252 2.521732 19 H 1.083915 3.719300 5.570524 1.811196 2.985941 16 17 18 19 16 O 0.000000 17 O 2.598283 0.000000 18 H 2.809454 2.876702 0.000000 19 H 3.691736 2.207254 2.111800 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718727 -1.139554 -0.451124 2 6 0 1.565608 -1.555286 0.124633 3 6 0 0.584631 -0.606430 0.646347 4 6 0 0.885375 0.815463 0.513798 5 6 0 2.130393 1.197395 -0.143387 6 6 0 3.010544 0.271631 -0.592921 7 1 0 -0.889623 -2.095601 1.125478 8 1 0 3.457822 -1.848896 -0.823986 9 1 0 1.337026 -2.614436 0.236105 10 6 0 -0.631596 -1.044393 1.105648 11 6 0 -0.042902 1.765688 0.851068 12 1 0 2.327794 2.264906 -0.248015 13 1 0 3.947521 0.553022 -1.068230 14 1 0 0.066551 2.805177 0.564602 15 16 0 -1.983943 -0.168570 -0.603791 16 8 0 -3.254971 -0.651248 -0.167525 17 8 0 -1.459307 1.186500 -0.553981 18 1 0 -1.247190 -0.468843 1.789150 19 1 0 -0.867271 1.592678 1.533238 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113399 0.6908561 0.5919436 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3159714440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000171 0.000001 -0.000042 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778211482E-02 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000834 0.000001231 -0.000000359 2 6 -0.000001079 0.000000186 0.000000685 3 6 0.000001853 0.000001877 -0.000002047 4 6 0.000006302 -0.000006073 0.000000069 5 6 -0.000001971 0.000000593 0.000001879 6 6 0.000000465 -0.000001830 -0.000000441 7 1 -0.000000244 0.000000829 -0.000000632 8 1 -0.000000030 0.000000002 0.000000001 9 1 -0.000000003 0.000000031 -0.000000087 10 6 -0.000004084 0.000002429 -0.000000855 11 6 -0.000012327 0.000000432 -0.000009901 12 1 0.000000056 -0.000000048 0.000000004 13 1 -0.000000059 0.000000005 0.000000001 14 1 0.000001930 0.000001173 0.000002008 15 16 0.000001554 -0.000008038 0.000003234 16 8 0.000000504 -0.000000071 0.000000345 17 8 0.000005077 0.000008007 0.000004754 18 1 0.000000225 -0.000000575 -0.000000970 19 1 0.000000998 -0.000000160 0.000002311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012327 RMS 0.000003204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000017550 RMS 0.000003580 Search for a saddle point. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08428 0.00551 0.00730 0.00880 0.01112 Eigenvalues --- 0.01665 0.01880 0.02241 0.02280 0.02424 Eigenvalues --- 0.02589 0.02777 0.03045 0.03255 0.04297 Eigenvalues --- 0.04951 0.06443 0.07038 0.07904 0.08476 Eigenvalues --- 0.10284 0.10721 0.10945 0.11135 0.11211 Eigenvalues --- 0.11410 0.14187 0.14844 0.15027 0.16482 Eigenvalues --- 0.20032 0.23929 0.25857 0.26251 0.26377 Eigenvalues --- 0.26673 0.27401 0.27502 0.27965 0.28060 Eigenvalues --- 0.29337 0.40535 0.41590 0.42561 0.45488 Eigenvalues --- 0.49703 0.62130 0.63766 0.67001 0.70792 Eigenvalues --- 0.87427 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R19 D27 1 -0.72536 -0.29224 -0.24842 0.21205 0.16660 A28 R7 R9 R6 D30 1 -0.16521 0.15275 0.13609 -0.13374 0.13287 RFO step: Lambda0=4.006620653D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73632 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00001 0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75783 -0.00001 0.00000 0.00001 0.00001 2.75784 R7 2.59242 0.00000 0.00000 -0.00002 -0.00002 2.59241 R8 2.75656 0.00000 0.00000 0.00000 0.00000 2.75657 R9 2.58994 0.00000 0.00000 -0.00001 -0.00001 2.58993 R10 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R14 2.05049 0.00000 0.00000 -0.00001 -0.00001 2.05049 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92582 -0.00001 0.00000 0.00014 0.00014 3.92596 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 R19 2.74755 0.00001 0.00000 -0.00001 -0.00001 2.74753 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 0.00000 0.00000 0.00000 0.00000 2.10302 A9 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A12 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12637 0.00000 0.00000 0.00001 0.00001 2.12638 A20 2.14662 0.00000 0.00000 0.00001 0.00001 2.14664 A21 1.94797 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.13121 0.00000 0.00000 0.00000 0.00000 2.13121 A23 1.67303 -0.00001 0.00000 0.00003 0.00003 1.67306 A24 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A25 1.72895 0.00001 0.00000 0.00006 0.00006 1.72900 A26 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A27 1.43297 0.00000 0.00000 -0.00007 -0.00007 1.43290 A28 2.24694 0.00000 0.00000 0.00003 0.00003 2.24696 A29 2.12825 -0.00002 0.00000 0.00000 0.00000 2.12825 D1 -0.02013 0.00000 0.00000 0.00000 0.00000 -0.02013 D2 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D3 3.12234 0.00000 0.00000 0.00000 0.00000 3.12234 D4 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D5 0.00485 0.00000 0.00000 -0.00001 -0.00001 0.00485 D6 -3.13480 0.00000 0.00000 -0.00001 -0.00001 -3.13480 D7 -3.13758 0.00000 0.00000 -0.00001 -0.00001 -3.13759 D8 0.00596 0.00000 0.00000 -0.00001 -0.00001 0.00595 D9 0.01003 0.00000 0.00000 0.00001 0.00001 0.01004 D10 3.02978 0.00000 0.00000 0.00003 0.00003 3.02982 D11 3.13209 0.00000 0.00000 0.00001 0.00001 3.13210 D12 -0.13134 0.00000 0.00000 0.00004 0.00004 -0.13130 D13 0.01410 0.00000 0.00000 -0.00002 -0.00002 0.01408 D14 3.02251 0.00000 0.00000 -0.00001 -0.00001 3.02250 D15 -3.00421 0.00000 0.00000 -0.00004 -0.00004 -3.00425 D16 0.00420 0.00000 0.00000 -0.00003 -0.00003 0.00416 D17 0.03360 0.00000 0.00000 -0.00002 -0.00002 0.03359 D18 2.77214 0.00000 0.00000 0.00009 0.00009 2.77223 D19 3.04829 0.00000 0.00000 0.00001 0.00001 3.04829 D20 -0.49636 0.00000 0.00000 0.00011 0.00011 -0.49625 D21 -0.02956 0.00000 0.00000 0.00002 0.00002 -0.02955 D22 3.12319 0.00000 0.00000 0.00001 0.00001 3.12321 D23 -3.03853 0.00000 0.00000 0.00001 0.00001 -3.03853 D24 0.11422 0.00000 0.00000 0.00000 0.00000 0.11423 D25 -2.90372 0.00000 0.00000 -0.00005 -0.00005 -2.90377 D26 -1.07892 0.00001 0.00000 0.00004 0.00004 -1.07888 D27 0.39434 0.00000 0.00000 -0.00003 -0.00003 0.39432 D28 0.10158 0.00000 0.00000 -0.00004 -0.00004 0.10154 D29 1.92638 0.00001 0.00000 0.00005 0.00005 1.92643 D30 -2.88354 0.00000 0.00000 -0.00002 -0.00002 -2.88356 D31 0.02044 0.00000 0.00000 0.00000 0.00000 0.02043 D32 -3.12318 0.00000 0.00000 0.00000 0.00000 -3.12318 D33 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D34 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D35 0.98857 0.00000 0.00000 -0.00015 -0.00015 0.98842 D36 -3.13252 0.00000 0.00000 -0.00013 -0.00013 -3.13265 D37 -1.16870 0.00000 0.00000 -0.00015 -0.00015 -1.16884 D38 1.82031 0.00000 0.00000 0.00014 0.00014 1.82045 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000301 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy= 5.651231D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,17) 2.0775 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4279 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4539 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8244 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5296 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.646 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3786 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0023 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5123 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4944 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6114 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1583 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9029 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4923 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9991 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.183 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9393 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8319 -DE/DX = 0.0 ! ! A20 A(3,10,18) 122.9925 -DE/DX = 0.0 ! ! A21 A(7,10,18) 111.6103 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1095 -DE/DX = 0.0 ! ! A23 A(4,11,17) 95.8576 -DE/DX = 0.0 ! ! A24 A(4,11,19) 124.0098 -DE/DX = 0.0 ! ! A25 A(14,11,17) 99.0613 -DE/DX = 0.0 ! ! A26 A(14,11,19) 113.3442 -DE/DX = 0.0 ! ! A27 A(17,11,19) 82.1034 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.74 -DE/DX = 0.0 ! ! A29 A(11,17,15) 121.9397 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1535 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9855 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8966 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0646 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.278 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6106 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7702 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3412 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5746 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5938 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4555 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5253 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8081 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1769 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1283 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2405 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 1.9254 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) 158.8321 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 174.6539 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) -28.4394 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6938 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9458 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.0952 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5444 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.371 -DE/DX = 0.0 ! ! D26 D(3,4,11,17) -61.8173 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 22.5943 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.82 -DE/DX = 0.0 ! ! D29 D(5,4,11,17) 110.3737 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -165.2147 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1709 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.945 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4961 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.388 -DE/DX = 0.0 ! ! D35 D(4,11,17,15) 56.6409 -DE/DX = 0.0 ! ! D36 D(14,11,17,15) -179.48 -DE/DX = 0.0 ! ! D37 D(19,11,17,15) -66.9614 -DE/DX = 0.0 ! ! D38 D(16,15,17,11) 104.2963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.737332 -1.094793 -0.475386 2 6 0 1.592062 -1.542277 0.092177 3 6 0 0.595551 -0.621592 0.634518 4 6 0 0.871834 0.807723 0.531937 5 6 0 2.109485 1.224715 -0.117811 6 6 0 3.004863 0.323860 -0.587433 7 1 0 -0.852572 -2.145561 1.082934 8 1 0 3.488056 -1.783341 -0.863675 9 1 0 1.381713 -2.607304 0.181326 10 6 0 -0.612555 -1.089912 1.085220 11 6 0 -0.072194 1.734584 0.889870 12 1 0 2.288521 2.297421 -0.199920 13 1 0 3.936418 0.631232 -1.057277 14 1 0 0.019202 2.781625 0.625427 15 16 0 -1.981386 -0.201328 -0.604399 16 8 0 -3.243545 -0.714795 -0.177638 17 8 0 -1.479918 1.161154 -0.526221 18 1 0 -1.237199 -0.539574 1.781164 19 1 0 -0.892799 1.533097 1.568753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354258 0.000000 3 C 2.458258 1.461105 0.000000 4 C 2.848569 2.496922 1.459382 0.000000 5 C 2.429438 2.822777 2.503367 1.458710 0.000000 6 C 1.448000 2.437283 2.862137 2.457016 1.354174 7 H 4.052146 2.705880 2.149563 3.463966 4.644818 8 H 1.090162 2.136951 3.458442 3.937761 3.391928 9 H 2.134634 1.089255 2.183228 3.470636 3.911970 10 C 3.695573 2.459900 1.371852 2.471953 3.770184 11 C 4.214586 3.760835 2.462246 1.370539 2.456646 12 H 3.432846 3.913267 3.476071 2.182159 1.090639 13 H 2.180726 3.397263 3.948814 3.456650 2.138341 14 H 4.860724 4.631887 3.451688 2.152211 2.710287 15 S 4.804292 3.879806 2.890007 3.232694 4.359541 16 O 6.000329 4.913311 3.925168 4.444987 5.693875 17 O 4.782999 4.138601 2.972048 2.602951 3.613123 18 H 4.604040 3.444243 2.163446 2.797105 4.233098 19 H 4.925664 4.220515 2.780409 2.171425 3.457356 6 7 8 9 10 6 C 0.000000 7 H 4.875242 0.000000 8 H 2.179468 4.770906 0.000000 9 H 3.437635 2.453189 2.491510 0.000000 10 C 4.228740 1.082594 4.592826 2.663947 0.000000 11 C 3.693352 3.962549 5.303404 4.633344 2.882348 12 H 2.135007 5.590373 4.304890 5.002397 4.641320 13 H 1.087670 5.935109 2.463468 4.306828 5.314677 14 H 4.052877 5.024587 5.923621 5.576219 3.949598 15 S 5.013860 2.810935 5.699542 4.209100 2.349062 16 O 6.347389 3.058249 6.850320 5.010335 2.942385 17 O 4.562683 3.730591 5.784868 4.784437 2.901096 18 H 4.934659 1.792946 5.556092 3.700498 1.085075 19 H 4.615536 3.710818 6.008940 4.923544 2.681887 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591050 2.495359 0.000000 14 H 1.083780 2.462815 4.774963 0.000000 15 S 3.102517 4.963814 5.993218 3.796424 0.000000 16 O 4.146866 6.299023 7.357814 4.849267 1.427872 17 O 2.077456 3.949520 5.468047 2.489896 1.453939 18 H 2.706185 4.940034 6.016132 3.734252 2.521732 19 H 1.083915 3.719300 5.570524 1.811196 2.985941 16 17 18 19 16 O 0.000000 17 O 2.598283 0.000000 18 H 2.809454 2.876702 0.000000 19 H 3.691736 2.207254 2.111800 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718727 -1.139554 -0.451124 2 6 0 1.565608 -1.555286 0.124633 3 6 0 0.584631 -0.606430 0.646347 4 6 0 0.885375 0.815463 0.513798 5 6 0 2.130393 1.197395 -0.143387 6 6 0 3.010544 0.271631 -0.592921 7 1 0 -0.889623 -2.095601 1.125478 8 1 0 3.457822 -1.848896 -0.823986 9 1 0 1.337026 -2.614436 0.236105 10 6 0 -0.631596 -1.044393 1.105648 11 6 0 -0.042902 1.765688 0.851068 12 1 0 2.327794 2.264906 -0.248015 13 1 0 3.947521 0.553022 -1.068230 14 1 0 0.066551 2.805177 0.564602 15 16 0 -1.983943 -0.168570 -0.603791 16 8 0 -3.254971 -0.651248 -0.167525 17 8 0 -1.459307 1.186500 -0.553981 18 1 0 -1.247190 -0.468843 1.789150 19 1 0 -0.867271 1.592678 1.533238 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113399 0.6908561 0.5919436 ********************************************************************** 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 -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29986 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055100 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259797 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795486 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142556 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069775 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221143 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823308 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858727 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839413 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543461 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089146 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856678 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845514 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852235 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801851 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633182 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638806 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821417 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852406 Mulliken charges: 1 1 C -0.055100 2 C -0.259797 3 C 0.204514 4 C -0.142556 5 C -0.069775 6 C -0.221143 7 H 0.176692 8 H 0.141273 9 H 0.160587 10 C -0.543461 11 C -0.089146 12 H 0.143322 13 H 0.154486 14 H 0.147765 15 S 1.198149 16 O -0.633182 17 O -0.638806 18 H 0.178583 19 H 0.147594 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086173 2 C -0.099210 3 C 0.204514 4 C -0.142556 5 C 0.073547 6 C -0.066656 10 C -0.188186 11 C 0.206213 15 S 1.198149 16 O -0.633182 17 O -0.638806 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8205 Y= 0.5584 Z= -0.3803 Tot= 2.9003 N-N= 3.373159714440D+02 E-N=-6.031487445323D+02 KE=-3.430471231135D+01 1|1| IMPERIAL COLLEGE-CHWS-101|FTS|RPM6|ZDO|C8H8O2S1|DK1814|02-Feb-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,2.7373320688,-1.0947932557,-0. 4753861076|C,1.5920622257,-1.5422774915,0.0921773089|C,0.5955512353,-0 .6215923744,0.6345175193|C,0.8718343901,0.8077226109,0.5319370491|C,2. 1094851824,1.224715299,-0.1178113025|C,3.0048634953,0.3238600863,-0.58 74332989|H,-0.8525722462,-2.145561387,1.0829340152|H,3.4880558756,-1.7 833409143,-0.8636753014|H,1.3817132669,-2.6073042397,0.1813258383|C,-0 .6125554443,-1.0899117498,1.0852203894|C,-0.0721939188,1.7345838979,0. 8898697407|H,2.2885206736,2.2974211831,-0.1999201134|H,3.9364183027,0. 6312318268,-1.057277417|H,0.0192021418,2.7816252147,0.6254270215|S,-1. 9813858442,-0.201328266,-0.6043991742|O,-3.2435450695,-0.7147953554,-0 .1776379576|O,-1.4799183458,1.1611537608,-0.5262212128|H,-1.2371988397 ,-0.5395743445,1.7811636454|H,-0.8927991497,1.5330974989,1.5687533574| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=9.500e-009|RMSF =3.204e-006|Dipole=1.1055965,0.2417492,-0.1456526|PG=C01 [X(C8H8O2S1)] ||@ HE THAT FOLLOWS NATURE IS NEVER LOST. -- BACON Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 15:01:13 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.7373320688,-1.0947932557,-0.4753861076 C,0,1.5920622257,-1.5422774915,0.0921773089 C,0,0.5955512353,-0.6215923744,0.6345175193 C,0,0.8718343901,0.8077226109,0.5319370491 C,0,2.1094851824,1.224715299,-0.1178113025 C,0,3.0048634953,0.3238600863,-0.5874332989 H,0,-0.8525722462,-2.145561387,1.0829340152 H,0,3.4880558756,-1.7833409143,-0.8636753014 H,0,1.3817132669,-2.6073042397,0.1813258383 C,0,-0.6125554443,-1.0899117498,1.0852203894 C,0,-0.0721939188,1.7345838979,0.8898697407 H,0,2.2885206736,2.2974211831,-0.1999201134 H,0,3.9364183027,0.6312318268,-1.057277417 H,0,0.0192021418,2.7816252147,0.6254270215 S,0,-1.9813858442,-0.201328266,-0.6043991742 O,0,-3.2435450695,-0.7147953554,-0.1776379576 O,0,-1.4799183458,1.1611537608,-0.5262212128 H,0,-1.2371988397,-0.5395743445,1.7811636454 H,0,-0.8927991497,1.5330974989,1.5687533574 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3719 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0826 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0851 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(11,17) 2.0775 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4279 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4539 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8244 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5296 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.646 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6094 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3786 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0023 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5123 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4944 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6114 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1583 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9029 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4923 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6885 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9991 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3092 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.183 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9393 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8776 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.8319 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 122.9925 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 111.6103 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.1095 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 95.8576 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 124.0098 calculate D2E/DX2 analytically ! ! A25 A(14,11,17) 99.0613 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 113.3442 calculate D2E/DX2 analytically ! ! A27 A(17,11,19) 82.1034 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.74 calculate D2E/DX2 analytically ! ! A29 A(11,17,15) 121.9397 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1535 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9855 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8966 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0646 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.278 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6106 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7702 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3412 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5746 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.5938 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4555 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.5253 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8081 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.1769 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1283 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2405 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 1.9254 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) 158.8321 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 174.6539 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) -28.4394 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.6938 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.9458 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.0952 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.5444 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.371 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,17) -61.8173 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 22.5943 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.82 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,17) 110.3737 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -165.2147 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1709 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.945 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.4961 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.388 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,15) 56.6409 calculate D2E/DX2 analytically ! ! D36 D(14,11,17,15) -179.48 calculate D2E/DX2 analytically ! ! D37 D(19,11,17,15) -66.9614 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,11) 104.2963 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.737332 -1.094793 -0.475386 2 6 0 1.592062 -1.542277 0.092177 3 6 0 0.595551 -0.621592 0.634518 4 6 0 0.871834 0.807723 0.531937 5 6 0 2.109485 1.224715 -0.117811 6 6 0 3.004863 0.323860 -0.587433 7 1 0 -0.852572 -2.145561 1.082934 8 1 0 3.488056 -1.783341 -0.863675 9 1 0 1.381713 -2.607304 0.181326 10 6 0 -0.612555 -1.089912 1.085220 11 6 0 -0.072194 1.734584 0.889870 12 1 0 2.288521 2.297421 -0.199920 13 1 0 3.936418 0.631232 -1.057277 14 1 0 0.019202 2.781625 0.625427 15 16 0 -1.981386 -0.201328 -0.604399 16 8 0 -3.243545 -0.714795 -0.177638 17 8 0 -1.479918 1.161154 -0.526221 18 1 0 -1.237199 -0.539574 1.781164 19 1 0 -0.892799 1.533097 1.568753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354258 0.000000 3 C 2.458258 1.461105 0.000000 4 C 2.848569 2.496922 1.459382 0.000000 5 C 2.429438 2.822777 2.503367 1.458710 0.000000 6 C 1.448000 2.437283 2.862137 2.457016 1.354174 7 H 4.052146 2.705880 2.149563 3.463966 4.644818 8 H 1.090162 2.136951 3.458442 3.937761 3.391928 9 H 2.134634 1.089255 2.183228 3.470636 3.911970 10 C 3.695573 2.459900 1.371852 2.471953 3.770184 11 C 4.214586 3.760835 2.462246 1.370539 2.456646 12 H 3.432846 3.913267 3.476071 2.182159 1.090639 13 H 2.180726 3.397263 3.948814 3.456650 2.138341 14 H 4.860724 4.631887 3.451688 2.152211 2.710287 15 S 4.804292 3.879806 2.890007 3.232694 4.359541 16 O 6.000329 4.913311 3.925168 4.444987 5.693875 17 O 4.782999 4.138601 2.972048 2.602951 3.613123 18 H 4.604040 3.444243 2.163446 2.797105 4.233098 19 H 4.925664 4.220515 2.780409 2.171425 3.457356 6 7 8 9 10 6 C 0.000000 7 H 4.875242 0.000000 8 H 2.179468 4.770906 0.000000 9 H 3.437635 2.453189 2.491510 0.000000 10 C 4.228740 1.082594 4.592826 2.663947 0.000000 11 C 3.693352 3.962549 5.303404 4.633344 2.882348 12 H 2.135007 5.590373 4.304890 5.002397 4.641320 13 H 1.087670 5.935109 2.463468 4.306828 5.314677 14 H 4.052877 5.024587 5.923621 5.576219 3.949598 15 S 5.013860 2.810935 5.699542 4.209100 2.349062 16 O 6.347389 3.058249 6.850320 5.010335 2.942385 17 O 4.562683 3.730591 5.784868 4.784437 2.901096 18 H 4.934659 1.792946 5.556092 3.700498 1.085075 19 H 4.615536 3.710818 6.008940 4.923544 2.681887 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591050 2.495359 0.000000 14 H 1.083780 2.462815 4.774963 0.000000 15 S 3.102517 4.963814 5.993218 3.796424 0.000000 16 O 4.146866 6.299023 7.357814 4.849267 1.427872 17 O 2.077456 3.949520 5.468047 2.489896 1.453939 18 H 2.706185 4.940034 6.016132 3.734252 2.521732 19 H 1.083915 3.719300 5.570524 1.811196 2.985941 16 17 18 19 16 O 0.000000 17 O 2.598283 0.000000 18 H 2.809454 2.876702 0.000000 19 H 3.691736 2.207254 2.111800 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718727 -1.139554 -0.451124 2 6 0 1.565608 -1.555286 0.124633 3 6 0 0.584631 -0.606430 0.646347 4 6 0 0.885375 0.815463 0.513798 5 6 0 2.130393 1.197395 -0.143387 6 6 0 3.010544 0.271631 -0.592921 7 1 0 -0.889623 -2.095601 1.125478 8 1 0 3.457822 -1.848896 -0.823986 9 1 0 1.337026 -2.614436 0.236105 10 6 0 -0.631596 -1.044393 1.105648 11 6 0 -0.042902 1.765688 0.851068 12 1 0 2.327794 2.264906 -0.248015 13 1 0 3.947521 0.553022 -1.068230 14 1 0 0.066551 2.805177 0.564602 15 16 0 -1.983943 -0.168570 -0.603791 16 8 0 -3.254971 -0.651248 -0.167525 17 8 0 -1.459307 1.186500 -0.553981 18 1 0 -1.247190 -0.468843 1.789150 19 1 0 -0.867271 1.592678 1.533238 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113399 0.6908561 0.5919436 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3159714440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoTS.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) = -0.372778211778E-02 A.U. after 2 cycles NFock= 1 Conv=0.80D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29986 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055100 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259797 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795486 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142556 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069775 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221143 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823308 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858727 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839413 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543461 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089146 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856678 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845514 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852235 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801851 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633182 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638806 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821417 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852406 Mulliken charges: 1 1 C -0.055100 2 C -0.259797 3 C 0.204514 4 C -0.142556 5 C -0.069775 6 C -0.221143 7 H 0.176692 8 H 0.141273 9 H 0.160587 10 C -0.543461 11 C -0.089146 12 H 0.143322 13 H 0.154486 14 H 0.147765 15 S 1.198149 16 O -0.633182 17 O -0.638806 18 H 0.178583 19 H 0.147594 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086173 2 C -0.099210 3 C 0.204514 4 C -0.142556 5 C 0.073547 6 C -0.066656 10 C -0.188186 11 C 0.206213 15 S 1.198149 16 O -0.633182 17 O -0.638806 APT charges: 1 1 C 0.118594 2 C -0.407803 3 C 0.488927 4 C -0.430144 5 C 0.039186 6 C -0.438993 7 H 0.227720 8 H 0.172898 9 H 0.183926 10 C -0.885579 11 C 0.039383 12 H 0.161256 13 H 0.201004 14 H 0.185739 15 S 1.399850 16 O -0.835901 17 O -0.536320 18 H 0.186820 19 H 0.129420 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291492 2 C -0.223878 3 C 0.488927 4 C -0.430144 5 C 0.200442 6 C -0.237988 10 C -0.471039 11 C 0.354541 15 S 1.399850 16 O -0.835901 17 O -0.536320 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8205 Y= 0.5584 Z= -0.3803 Tot= 2.9003 N-N= 3.373159714440D+02 E-N=-6.031487445238D+02 KE=-3.430471230992D+01 Exact polarizability: 159.972 11.122 117.255 -17.454 0.061 47.190 Approx polarizability: 127.264 14.940 106.598 -18.811 -1.835 37.927 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.6871 -1.4619 -0.4145 -0.1928 0.2391 0.5233 Low frequencies --- 1.3153 66.1114 96.0087 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2684476 37.4146471 41.2750284 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -351.6871 66.1114 96.0087 Red. masses -- 7.2550 7.5119 5.8483 Frc consts -- 0.5287 0.0193 0.0318 IR Inten -- 33.3604 3.0369 0.9187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 2 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 3 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 4 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 5 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 6 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.02 0.03 7 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 8 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 9 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 10 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 11 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 12 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 13 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 14 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 15 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 16 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 17 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 18 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 19 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 4 5 6 A A A Frequencies -- 107.7787 158.3491 218.2976 Red. masses -- 4.9992 13.1323 5.5489 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9399 6.9541 38.8342 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.04 0.05 0.05 -0.08 -0.02 -0.01 0.06 2 6 0.13 -0.02 0.16 0.07 0.05 -0.03 -0.03 0.05 0.09 3 6 0.03 -0.08 0.08 0.10 0.04 0.05 -0.05 0.10 -0.06 4 6 -0.06 -0.06 0.06 0.11 0.03 0.01 0.09 0.09 0.07 5 6 -0.17 0.01 -0.11 0.11 0.04 0.02 0.06 0.03 -0.03 6 6 -0.14 0.07 -0.16 0.09 0.05 -0.04 -0.03 -0.02 -0.10 7 1 0.07 -0.15 -0.02 0.16 0.04 0.20 -0.17 0.13 -0.37 8 1 0.11 0.09 0.08 0.00 0.05 -0.16 -0.01 -0.05 0.16 9 1 0.27 -0.04 0.32 0.07 0.05 -0.05 -0.03 0.06 0.21 10 6 0.03 -0.14 0.02 0.11 0.04 0.13 -0.18 0.13 -0.32 11 6 -0.07 -0.10 0.12 0.07 0.03 -0.05 0.18 0.11 0.22 12 1 -0.29 0.02 -0.22 0.12 0.04 0.06 0.09 0.02 -0.07 13 1 -0.24 0.12 -0.33 0.08 0.04 -0.04 -0.08 -0.08 -0.25 14 1 -0.11 -0.09 0.17 0.04 0.01 -0.13 0.22 0.13 0.33 15 16 0.03 0.01 -0.06 -0.11 -0.14 0.18 -0.01 -0.13 -0.06 16 8 -0.03 0.25 0.04 -0.47 0.23 -0.49 -0.04 0.00 0.08 17 8 0.16 -0.04 -0.10 0.12 -0.22 0.12 0.04 -0.13 0.09 18 1 -0.06 -0.17 -0.05 0.17 0.08 0.15 -0.15 0.08 -0.22 19 1 -0.06 -0.16 0.12 0.11 0.06 0.00 0.12 0.06 0.13 7 8 9 A A A Frequencies -- 239.2837 291.8142 304.0012 Red. masses -- 3.7028 10.5481 10.8881 Frc consts -- 0.1249 0.5292 0.5929 IR Inten -- 8.2934 42.1458 109.5473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.15 0.03 0.01 0.06 0.01 -0.02 -0.01 2 6 0.12 0.00 0.18 0.00 0.00 0.01 0.04 -0.02 0.05 3 6 0.09 0.00 0.13 -0.05 -0.02 -0.06 -0.01 -0.03 -0.03 4 6 0.08 -0.01 0.12 -0.01 -0.02 0.06 -0.04 -0.01 0.02 5 6 0.12 -0.01 0.19 -0.03 0.00 0.01 0.01 -0.03 0.07 6 6 -0.03 -0.01 -0.12 -0.05 0.02 -0.06 -0.04 -0.02 -0.04 7 1 0.00 0.00 -0.16 -0.11 -0.08 -0.43 0.03 -0.15 -0.34 8 1 -0.13 -0.01 -0.33 0.10 0.02 0.19 0.02 -0.02 0.00 9 1 0.22 0.00 0.38 0.04 0.00 0.04 0.10 -0.03 0.16 10 6 0.00 0.00 -0.08 -0.09 -0.06 -0.19 -0.05 -0.12 -0.18 11 6 -0.03 -0.02 -0.14 0.07 0.05 0.06 0.05 0.07 -0.01 12 1 0.24 -0.01 0.42 -0.07 0.00 -0.03 0.05 -0.03 0.16 13 1 -0.10 0.00 -0.25 -0.12 0.03 -0.18 -0.08 0.00 -0.11 14 1 -0.06 -0.05 -0.28 0.23 0.06 0.18 0.19 0.07 0.04 15 16 -0.08 0.04 -0.04 -0.08 0.16 0.30 0.25 -0.13 0.20 16 8 -0.02 -0.06 0.02 0.00 -0.31 -0.11 -0.01 0.22 -0.09 17 8 -0.05 0.03 -0.01 0.26 0.00 -0.39 -0.47 0.19 -0.20 18 1 -0.06 -0.04 -0.11 -0.02 -0.23 0.03 -0.02 -0.30 0.02 19 1 -0.06 0.05 -0.14 -0.05 0.10 -0.09 -0.14 0.14 -0.24 10 11 12 A A A Frequencies -- 348.0486 419.6481 436.5593 Red. masses -- 2.7378 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6120 4.4549 8.3237 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.07 -0.09 -0.06 0.08 -0.05 0.15 2 6 0.03 -0.03 0.00 -0.03 0.04 0.07 -0.08 0.02 -0.13 3 6 0.05 -0.01 -0.04 0.06 0.15 0.03 0.03 0.07 -0.01 4 6 0.06 -0.02 -0.02 0.00 0.15 -0.06 0.08 0.07 0.14 5 6 0.04 0.01 0.00 0.04 0.01 -0.08 0.06 -0.01 0.05 6 6 0.02 -0.01 -0.03 0.03 -0.10 0.08 -0.07 -0.05 -0.13 7 1 -0.21 0.29 0.20 0.34 -0.14 -0.22 0.13 -0.04 -0.13 8 1 0.04 0.00 0.00 -0.20 -0.14 -0.22 0.21 -0.07 0.48 9 1 0.04 -0.03 0.03 -0.12 0.06 0.14 -0.23 0.04 -0.29 10 6 -0.03 0.24 0.01 0.11 -0.08 -0.06 0.08 -0.03 0.02 11 6 -0.10 -0.21 0.11 -0.13 -0.01 0.09 -0.09 -0.01 -0.03 12 1 0.05 0.01 0.03 0.13 -0.02 -0.16 0.08 -0.02 -0.02 13 1 0.01 -0.01 -0.05 0.14 -0.16 0.24 -0.24 -0.07 -0.47 14 1 -0.29 -0.14 0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 15 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 16 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 17 8 -0.05 0.04 -0.09 0.01 0.00 -0.03 -0.02 0.01 0.00 18 1 0.14 0.46 0.00 -0.06 -0.31 -0.04 0.08 -0.15 0.11 19 1 -0.06 -0.48 0.10 -0.04 -0.28 0.13 -0.11 -0.07 -0.06 13 14 15 A A A Frequencies -- 448.2688 489.3972 558.2152 Red. masses -- 2.8238 4.8023 6.7801 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6060 0.5121 1.3803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 -0.16 -0.08 0.25 -0.04 -0.13 2 6 -0.02 0.02 -0.06 0.13 -0.14 -0.06 0.12 0.33 -0.05 3 6 0.09 -0.02 0.22 0.18 -0.02 -0.08 -0.15 0.05 0.05 4 6 0.10 -0.03 0.19 -0.15 0.07 0.10 -0.16 0.02 0.06 5 6 -0.07 -0.02 -0.14 -0.18 -0.06 0.07 -0.03 -0.35 0.02 6 6 0.07 0.01 0.08 -0.17 -0.08 0.11 0.24 -0.08 -0.12 7 1 -0.14 0.05 -0.26 -0.03 0.20 0.05 -0.13 0.00 0.11 8 1 -0.11 0.02 -0.24 0.18 -0.03 -0.17 0.10 -0.22 -0.05 9 1 -0.16 0.01 -0.39 0.03 -0.11 -0.03 0.13 0.31 0.00 10 6 -0.05 0.04 -0.07 0.14 0.15 -0.09 -0.15 0.00 0.09 11 6 0.03 -0.03 -0.02 -0.07 0.20 0.04 -0.12 0.08 0.09 12 1 -0.30 -0.01 -0.52 -0.11 -0.08 -0.03 -0.01 -0.33 0.05 13 1 0.08 0.03 0.12 -0.18 0.08 0.14 0.18 0.17 -0.07 14 1 -0.05 -0.09 -0.29 0.11 0.16 -0.07 -0.07 0.09 0.12 15 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 16 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 17 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.01 18 1 -0.05 -0.02 -0.01 0.28 0.36 -0.13 -0.15 -0.01 0.10 19 1 0.07 0.08 0.05 -0.15 0.41 0.00 -0.14 0.10 0.08 16 17 18 A A A Frequencies -- 707.5550 712.6894 747.4985 Red. masses -- 1.4218 1.7267 1.1258 Frc consts -- 0.4194 0.5167 0.3706 IR Inten -- 21.3561 0.7094 7.5452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.03 0.00 0.05 0.00 0.00 0.01 2 6 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 0.01 0.01 3 6 -0.05 0.01 -0.09 0.07 -0.01 0.16 -0.03 0.00 -0.05 4 6 0.05 0.01 0.11 -0.07 0.00 -0.13 0.02 0.01 0.05 5 6 0.01 0.00 -0.02 0.02 0.00 0.03 0.01 0.00 0.01 6 6 0.03 0.00 0.04 -0.01 0.00 -0.03 0.01 0.00 0.01 7 1 0.05 -0.02 0.14 0.10 -0.02 0.15 0.28 -0.09 0.62 8 1 -0.08 -0.01 -0.14 -0.06 0.01 -0.12 -0.05 0.00 -0.09 9 1 0.05 0.01 0.12 -0.23 -0.01 -0.49 -0.04 0.01 -0.08 10 6 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.00 -0.04 -0.04 11 6 -0.03 -0.02 -0.07 -0.01 0.01 -0.02 0.00 0.00 0.01 12 1 -0.17 0.00 -0.37 0.04 0.00 0.09 -0.05 0.00 -0.10 13 1 -0.02 -0.01 -0.08 -0.10 0.00 -0.21 -0.05 -0.01 -0.10 14 1 0.31 0.08 0.43 0.23 0.11 0.45 -0.15 -0.05 -0.24 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 0.01 -0.01 18 1 0.02 0.03 -0.01 -0.23 0.07 -0.29 -0.29 0.19 -0.47 19 1 -0.40 -0.08 -0.52 -0.20 -0.09 -0.27 0.13 0.04 0.18 19 20 21 A A A Frequencies -- 813.7903 822.3785 855.4555 Red. masses -- 1.2854 5.2312 2.8850 Frc consts -- 0.5016 2.0845 1.2439 IR Inten -- 51.7060 5.3824 28.6378 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.21 0.22 0.12 -0.04 0.04 0.02 2 6 0.04 0.01 0.05 -0.09 -0.19 0.07 -0.06 0.14 0.04 3 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 0.07 0.11 -0.04 4 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 0.01 -0.13 -0.02 5 6 0.03 0.02 0.06 0.03 -0.22 0.01 -0.11 -0.10 0.05 6 6 0.00 -0.01 0.07 0.29 0.09 -0.12 -0.05 -0.01 0.02 7 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 0.56 -0.04 0.05 8 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 -0.12 -0.05 0.04 9 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 -0.17 0.16 0.04 10 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 0.11 0.09 -0.04 11 6 0.02 0.01 0.01 -0.11 0.10 0.07 0.07 -0.12 -0.01 12 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 -0.18 -0.08 0.14 13 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 -0.08 0.11 0.05 14 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 0.50 -0.13 0.03 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.07 -0.04 0.02 17 8 0.00 0.01 -0.01 0.00 0.00 -0.01 0.03 0.12 -0.03 18 1 0.15 -0.08 0.24 0.34 0.16 0.01 0.10 -0.18 0.15 19 1 0.15 -0.02 0.17 -0.09 0.25 0.12 0.13 0.14 0.11 22 23 24 A A A Frequencies -- 893.3518 897.8432 945.4778 Red. masses -- 4.4537 1.6007 1.5382 Frc consts -- 2.0942 0.7603 0.8102 IR Inten -- 84.3031 16.3472 6.3013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 -0.03 0.00 -0.07 -0.03 0.02 -0.01 2 6 -0.06 0.12 -0.03 -0.04 -0.04 -0.11 -0.02 0.10 0.03 3 6 0.02 0.05 0.00 0.04 -0.01 0.08 0.03 -0.02 0.02 4 6 -0.04 -0.06 -0.05 -0.03 0.00 -0.06 0.02 0.00 -0.01 5 6 -0.06 -0.09 0.07 0.04 0.00 0.07 -0.03 -0.04 0.05 6 6 -0.01 0.00 0.07 0.04 0.00 0.06 -0.04 -0.02 0.00 7 1 0.03 0.09 -0.35 0.10 -0.02 0.02 -0.42 0.05 0.18 8 1 -0.08 -0.06 0.08 0.20 0.03 0.33 -0.02 -0.06 0.18 9 1 0.03 0.13 0.33 0.31 -0.04 0.53 -0.08 0.09 -0.02 10 6 0.10 0.07 -0.04 -0.02 0.01 0.00 0.05 -0.11 -0.05 11 6 0.06 -0.11 -0.02 0.00 0.03 0.00 0.06 0.04 -0.06 12 1 -0.25 -0.07 -0.09 -0.22 0.00 -0.42 -0.10 -0.04 -0.12 13 1 -0.21 0.10 -0.26 -0.16 0.01 -0.32 -0.01 0.03 0.11 14 1 -0.05 -0.17 -0.30 -0.03 0.06 0.10 -0.23 0.12 0.20 15 16 -0.01 0.09 0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 16 8 0.19 0.09 -0.06 -0.04 -0.02 0.01 -0.01 -0.01 0.00 17 8 -0.10 -0.29 0.03 0.02 0.05 -0.01 0.01 0.02 0.00 18 1 -0.14 0.12 -0.31 -0.15 -0.07 -0.06 0.46 0.40 -0.05 19 1 -0.05 -0.10 -0.16 0.08 -0.04 0.08 0.17 -0.38 0.02 25 26 27 A A A Frequencies -- 955.6367 962.5815 985.6935 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0109 1.4699 3.7759 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 2 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 3 6 0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 0.01 0.00 0.02 5 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 6 6 0.03 -0.02 0.05 0.02 0.00 0.07 0.06 0.00 0.12 7 1 -0.31 0.04 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 8 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 9 1 0.04 0.08 0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 10 6 0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 11 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 12 1 0.21 0.06 0.16 0.23 -0.03 0.55 0.13 -0.01 0.27 13 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 14 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 17 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 18 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 19 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 28 29 30 A A A Frequencies -- 1040.5407 1058.0247 1106.3704 Red. masses -- 1.3833 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5082 19.8689 4.0105 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.16 0.02 2 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 0.06 -0.01 3 6 0.02 0.00 0.04 0.00 0.00 0.01 0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.02 0.03 -0.01 5 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 -0.13 0.05 7 1 0.31 -0.08 0.54 0.11 -0.02 0.13 0.05 0.00 -0.05 8 1 0.01 0.02 -0.03 0.00 0.01 0.00 0.07 0.29 -0.03 9 1 0.07 -0.02 0.07 0.01 0.00 -0.01 0.53 -0.07 -0.28 10 6 -0.08 0.01 -0.09 -0.02 0.01 -0.03 0.00 0.02 0.01 11 6 -0.01 0.02 -0.01 0.08 0.01 0.09 -0.01 -0.01 0.01 12 1 0.04 0.01 0.01 -0.03 -0.01 -0.02 0.49 -0.18 -0.27 13 1 0.01 -0.02 0.00 -0.01 0.04 0.02 -0.04 -0.34 0.02 14 1 0.06 0.04 0.11 -0.38 -0.10 -0.47 0.05 -0.02 -0.02 15 16 -0.03 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.07 0.03 -0.02 -0.04 -0.02 0.01 0.01 0.00 0.00 17 8 -0.03 -0.05 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 18 1 0.43 -0.20 0.55 0.11 -0.06 0.15 -0.06 -0.02 -0.02 19 1 0.07 0.02 0.10 -0.43 -0.16 -0.56 -0.02 0.05 0.01 31 32 33 A A A Frequencies -- 1166.9200 1178.5305 1194.4458 Red. masses -- 1.3700 11.5474 1.0587 Frc consts -- 1.0992 9.4496 0.8900 IR Inten -- 11.9878 266.7598 1.8191 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 3 6 -0.02 0.08 0.02 -0.01 0.02 0.01 -0.01 0.04 0.01 4 6 0.05 0.06 -0.04 0.00 0.04 0.01 -0.03 -0.03 0.01 5 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 0.01 -0.01 -0.01 6 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.18 0.01 0.07 -0.03 0.01 0.25 -0.02 0.01 0.00 8 1 0.34 0.45 -0.17 0.13 0.19 -0.07 0.36 0.48 -0.18 9 1 -0.29 0.02 0.15 -0.11 0.02 0.07 -0.24 0.08 0.12 10 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 0.01 0.00 0.00 12 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 -0.27 0.05 0.14 13 1 -0.13 0.53 0.07 -0.05 0.21 0.02 0.14 -0.63 -0.08 14 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 -0.03 0.00 0.01 15 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 16 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 17 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 18 1 0.04 0.05 -0.01 0.11 -0.12 0.20 0.03 0.03 -0.01 19 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 -0.04 -0.01 34 35 36 A A A Frequencies -- 1271.4440 1301.9220 1322.5820 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0050 27.1084 23.0333 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 0.02 -0.02 -0.01 2 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 0.02 -0.04 -0.01 3 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 -0.03 0.06 0.02 4 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 -0.04 0.03 0.02 5 6 0.00 -0.03 0.00 0.03 0.03 -0.02 -0.04 0.00 0.02 6 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 0.01 0.06 -0.01 7 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 0.10 -0.04 -0.07 8 1 0.05 0.05 -0.03 0.13 0.15 -0.06 -0.08 -0.14 0.04 9 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 0.07 -0.05 -0.04 10 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 -0.02 -0.02 0.00 11 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 12 1 -0.57 0.11 0.29 0.12 0.00 -0.06 0.21 -0.05 -0.11 13 1 -0.03 0.08 0.02 -0.02 0.16 0.01 0.08 -0.23 -0.04 14 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 0.52 -0.14 -0.33 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.11 0.13 -0.01 0.33 0.51 -0.10 0.11 0.16 -0.02 19 1 -0.01 0.08 0.01 -0.01 0.09 0.01 0.12 -0.61 0.01 37 38 39 A A A Frequencies -- 1359.6750 1382.1731 1448.0937 Red. masses -- 1.9049 1.9546 6.5208 Frc consts -- 2.0749 2.2001 8.0565 IR Inten -- 7.2005 14.5381 16.7497 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 0.01 0.14 -0.01 0.00 0.19 0.00 2 6 0.08 -0.09 -0.04 0.06 -0.01 -0.03 0.18 -0.15 -0.09 3 6 -0.04 0.09 0.03 0.04 -0.09 -0.02 -0.11 0.35 0.06 4 6 0.08 0.06 -0.05 0.07 0.07 -0.03 -0.25 -0.28 0.12 5 6 -0.10 -0.06 0.05 0.05 -0.02 -0.03 0.22 0.06 -0.12 6 6 -0.03 0.07 0.01 -0.04 -0.14 0.02 -0.07 -0.18 0.03 7 1 0.11 -0.07 -0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 8 1 -0.28 -0.36 0.14 -0.14 -0.09 0.07 -0.29 -0.25 0.14 9 1 -0.21 0.01 0.11 -0.45 0.13 0.22 -0.07 -0.02 0.04 10 6 -0.06 -0.04 0.02 -0.08 -0.02 0.04 0.05 -0.02 -0.03 11 6 0.04 -0.07 -0.01 -0.06 0.05 0.03 0.05 0.01 -0.02 12 1 0.13 -0.09 -0.06 -0.48 0.10 0.25 -0.02 0.05 0.02 13 1 0.08 -0.42 -0.04 -0.09 0.15 0.05 -0.15 0.39 0.08 14 1 -0.27 0.03 0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 15 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 18 1 0.13 0.23 -0.02 0.04 0.17 -0.03 0.06 0.04 0.00 19 1 -0.06 0.45 -0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 40 41 42 A A A Frequencies -- 1572.6923 1651.0690 1658.7906 Red. masses -- 8.3351 9.6259 9.8552 Frc consts -- 12.1464 15.4604 15.9772 IR Inten -- 140.3556 98.4867 18.0641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.05 -0.05 0.00 0.02 0.35 0.24 -0.17 2 6 0.17 0.03 -0.08 -0.03 0.02 0.01 -0.32 -0.13 0.16 3 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 -0.21 -0.05 0.09 4 6 -0.24 0.39 0.09 -0.37 0.26 0.15 -0.06 0.09 0.02 5 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 -0.25 0.26 0.13 6 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 0.20 -0.37 -0.10 7 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 0.09 0.03 8 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 0.19 -0.03 -0.10 9 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 -0.09 -0.16 0.03 10 6 0.20 0.14 -0.14 -0.32 -0.12 0.15 0.18 0.06 -0.08 11 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 0.08 -0.08 -0.03 12 1 -0.22 0.01 0.10 -0.07 0.08 0.02 -0.01 0.18 0.00 13 1 -0.07 0.08 0.03 0.06 0.09 -0.03 0.17 -0.10 -0.09 14 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 -0.05 0.02 15 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 18 1 0.15 -0.18 0.13 -0.15 0.14 0.05 0.10 -0.07 -0.04 19 1 0.22 0.06 0.05 0.19 0.07 -0.08 0.06 0.02 -0.03 43 44 45 A A A Frequencies -- 1734.2684 2707.7573 2709.9238 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0370 4.7355 4.7331 IR Inten -- 48.6879 34.7787 63.6493 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.02 0.00 -0.02 -0.08 0.00 0.16 0.52 -0.03 8 1 -0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 9 1 0.04 -0.18 -0.02 0.00 0.01 0.00 -0.01 -0.05 0.01 10 6 -0.02 -0.01 0.01 0.00 0.01 0.01 0.03 -0.07 -0.04 11 6 0.01 -0.02 -0.01 0.05 0.05 -0.05 0.01 0.01 -0.01 12 1 -0.11 -0.14 0.05 0.01 0.05 0.00 0.00 0.00 0.00 13 1 -0.09 -0.25 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.00 -0.03 -0.59 0.14 0.00 -0.09 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.01 -0.01 0.07 -0.06 -0.07 -0.49 0.40 0.53 19 1 0.01 -0.01 0.01 -0.59 -0.08 0.49 -0.08 -0.01 0.07 46 47 48 A A A Frequencies -- 2743.8973 2746.8366 2756.4946 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5714 50.1980 71.8275 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 2 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 7 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 8 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 9 1 0.08 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 13 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 19 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 49 50 51 A A A Frequencies -- 2761.2229 2765.5644 2776.0025 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1406 209.4997 111.9504 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.01 0.00 2 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 6 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 0.01 0.00 0.00 7 1 0.03 0.11 0.00 0.06 0.23 0.00 0.19 0.76 -0.01 8 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 -0.08 0.08 0.04 9 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 0.04 0.17 -0.02 10 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.04 -0.04 0.03 11 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 12 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 -0.01 -0.08 0.01 13 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 -0.11 -0.03 0.05 14 1 0.07 0.69 -0.19 0.02 0.21 -0.06 -0.02 -0.17 0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 0.29 -0.28 -0.33 19 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 0.10 0.02 -0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.283052612.325643048.83967 X 0.99981 -0.00227 -0.01922 Y 0.00237 0.99999 0.00493 Z 0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01134 0.69086 0.59194 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.8 (Joules/Mol) 82.76788 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.13 155.07 227.83 314.08 (Kelvin) 344.28 419.86 437.39 500.76 603.78 628.11 644.96 704.13 803.15 1018.01 1025.40 1075.48 1170.86 1183.22 1230.81 1285.33 1291.79 1360.33 1374.95 1384.94 1418.19 1497.10 1522.26 1591.82 1678.94 1695.64 1718.54 1829.32 1873.17 1902.90 1956.27 1988.64 2083.48 2262.75 2375.52 2386.63 2495.22 3895.85 3898.97 3947.85 3952.08 3965.98 3972.78 3979.03 3994.04 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.223 99.478 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.865 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856625D-44 -44.067209 -101.468499 Total V=0 0.399941D+17 16.601996 38.227508 Vib (Bot) 0.104565D-57 -57.980615 -133.505301 Vib (Bot) 1 0.312123D+01 0.494326 1.138227 Vib (Bot) 2 0.213921D+01 0.330254 0.760438 Vib (Bot) 3 0.190119D+01 0.279025 0.642479 Vib (Bot) 4 0.127735D+01 0.106311 0.244790 Vib (Bot) 5 0.906764D+00 -0.042506 -0.097873 Vib (Bot) 6 0.819716D+00 -0.086336 -0.198797 Vib (Bot) 7 0.654676D+00 -0.183974 -0.423615 Vib (Bot) 8 0.624163D+00 -0.204702 -0.471343 Vib (Bot) 9 0.530767D+00 -0.275096 -0.633432 Vib (Bot) 10 0.418533D+00 -0.378270 -0.870999 Vib (Bot) 11 0.397068D+00 -0.401135 -0.923649 Vib (Bot) 12 0.383092D+00 -0.416697 -0.959481 Vib (Bot) 13 0.338975D+00 -0.469833 -1.081830 Vib (Bot) 14 0.278911D+00 -0.554534 -1.276862 Vib (V=0) 0.488191D+03 2.688590 6.190706 Vib (V=0) 1 0.366102D+01 0.563602 1.297743 Vib (V=0) 2 0.269687D+01 0.430860 0.992092 Vib (V=0) 3 0.246584D+01 0.391964 0.902531 Vib (V=0) 4 0.187173D+01 0.272242 0.626861 Vib (V=0) 5 0.153548D+01 0.186244 0.428844 Vib (V=0) 6 0.146017D+01 0.164405 0.378556 Vib (V=0) 7 0.132377D+01 0.121813 0.280485 Vib (V=0) 8 0.129974D+01 0.113856 0.262162 Vib (V=0) 9 0.122919D+01 0.089618 0.206353 Vib (V=0) 10 0.115205D+01 0.061472 0.141543 Vib (V=0) 11 0.113848D+01 0.056327 0.129698 Vib (V=0) 12 0.112989D+01 0.053035 0.122119 Vib (V=0) 13 0.110407D+01 0.042998 0.099006 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956956D+06 5.980892 13.771513 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000833 0.000001230 -0.000000359 2 6 -0.000001078 0.000000185 0.000000686 3 6 0.000001853 0.000001876 -0.000002046 4 6 0.000006302 -0.000006072 0.000000073 5 6 -0.000001970 0.000000592 0.000001878 6 6 0.000000464 -0.000001829 -0.000000441 7 1 -0.000000244 0.000000829 -0.000000633 8 1 -0.000000029 0.000000002 0.000000001 9 1 -0.000000003 0.000000032 -0.000000087 10 6 -0.000004083 0.000002429 -0.000000855 11 6 -0.000012327 0.000000431 -0.000009904 12 1 0.000000056 -0.000000048 0.000000004 13 1 -0.000000060 0.000000005 0.000000001 14 1 0.000001930 0.000001173 0.000002007 15 16 0.000001556 -0.000008037 0.000003231 16 8 0.000000504 -0.000000072 0.000000346 17 8 0.000005075 0.000008007 0.000004756 18 1 0.000000225 -0.000000574 -0.000000970 19 1 0.000000998 -0.000000160 0.000002311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012327 RMS 0.000003204 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017550 RMS 0.000003580 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 --- -0.04917 0.00558 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04258 Eigenvalues --- 0.04717 0.06361 0.07158 0.08028 0.08477 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11380 0.14279 0.14804 0.14990 0.16466 Eigenvalues --- 0.20326 0.24760 0.26095 0.26240 0.26409 Eigenvalues --- 0.26900 0.27405 0.27554 0.27991 0.28044 Eigenvalues --- 0.31122 0.40351 0.41658 0.43522 0.45663 Eigenvalues --- 0.49730 0.64045 0.64520 0.67272 0.71104 Eigenvalues --- 0.96924 Eigenvectors required to have negative eigenvalues: R16 D20 D18 D27 R19 1 -0.74602 -0.32285 -0.27505 0.21022 0.16784 D30 A28 R7 R6 R9 1 0.16632 -0.15393 0.12894 -0.11368 0.11287 Angle between quadratic step and forces= 96.92 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00001 0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75783 -0.00001 0.00000 0.00002 0.00002 2.75785 R7 2.59242 0.00000 0.00000 -0.00002 -0.00002 2.59240 R8 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R9 2.58994 0.00000 0.00000 -0.00001 -0.00001 2.58993 R10 2.55902 0.00000 0.00000 0.00000 0.00000 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R14 2.05049 0.00000 0.00000 -0.00001 -0.00001 2.05049 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92582 -0.00001 0.00000 0.00020 0.00020 3.92602 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 R19 2.74755 0.00001 0.00000 -0.00002 -0.00002 2.74753 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 0.00000 0.00000 0.00000 0.00000 2.10303 A9 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11015 -0.00001 0.00000 0.00000 0.00000 2.11016 A12 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12637 0.00000 0.00000 0.00001 0.00001 2.12638 A20 2.14662 0.00000 0.00000 0.00002 0.00002 2.14664 A21 1.94797 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.13121 0.00000 0.00000 0.00000 0.00000 2.13122 A23 1.67303 -0.00001 0.00000 0.00002 0.00002 1.67305 A24 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A25 1.72895 0.00001 0.00000 0.00008 0.00008 1.72903 A26 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A27 1.43297 0.00000 0.00000 -0.00009 -0.00009 1.43289 A28 2.24694 0.00000 0.00000 0.00003 0.00003 2.24697 A29 2.12825 -0.00002 0.00000 -0.00002 -0.00002 2.12823 D1 -0.02013 0.00000 0.00000 0.00000 0.00000 -0.02013 D2 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D3 3.12234 0.00000 0.00000 0.00000 0.00000 3.12234 D4 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D5 0.00485 0.00000 0.00000 -0.00001 -0.00001 0.00484 D6 -3.13480 0.00000 0.00000 -0.00001 -0.00001 -3.13481 D7 -3.13758 0.00000 0.00000 -0.00001 -0.00001 -3.13759 D8 0.00596 0.00000 0.00000 -0.00001 -0.00001 0.00595 D9 0.01003 0.00000 0.00000 0.00002 0.00002 0.01004 D10 3.02978 0.00000 0.00000 0.00004 0.00004 3.02983 D11 3.13209 0.00000 0.00000 0.00002 0.00002 3.13211 D12 -0.13134 0.00000 0.00000 0.00004 0.00004 -0.13130 D13 0.01410 0.00000 0.00000 -0.00003 -0.00003 0.01407 D14 3.02251 0.00000 0.00000 -0.00002 -0.00002 3.02249 D15 -3.00421 0.00000 0.00000 -0.00006 -0.00006 -3.00427 D16 0.00420 0.00000 0.00000 -0.00004 -0.00004 0.00415 D17 0.03360 0.00000 0.00000 -0.00002 -0.00002 0.03359 D18 2.77214 0.00000 0.00000 0.00011 0.00011 2.77225 D19 3.04829 0.00000 0.00000 0.00001 0.00001 3.04830 D20 -0.49636 0.00000 0.00000 0.00014 0.00014 -0.49622 D21 -0.02956 0.00000 0.00000 0.00003 0.00003 -0.02953 D22 3.12319 0.00000 0.00000 0.00002 0.00002 3.12322 D23 -3.03853 0.00000 0.00000 0.00001 0.00001 -3.03852 D24 0.11422 0.00000 0.00000 0.00001 0.00001 0.11423 D25 -2.90372 0.00000 0.00000 -0.00008 -0.00008 -2.90380 D26 -1.07892 0.00001 0.00000 0.00003 0.00003 -1.07889 D27 0.39434 0.00000 0.00000 -0.00006 -0.00006 0.39428 D28 0.10158 0.00000 0.00000 -0.00007 -0.00007 0.10151 D29 1.92638 0.00001 0.00000 0.00004 0.00004 1.92643 D30 -2.88354 0.00000 0.00000 -0.00005 -0.00005 -2.88359 D31 0.02044 0.00000 0.00000 -0.00001 -0.00001 0.02043 D32 -3.12318 0.00000 0.00000 -0.00001 -0.00001 -3.12319 D33 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D34 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D35 0.98857 0.00000 0.00000 -0.00011 -0.00011 0.98845 D36 -3.13252 0.00000 0.00000 -0.00009 -0.00009 -3.13261 D37 -1.16870 0.00000 0.00000 -0.00011 -0.00011 -1.16881 D38 1.82031 0.00000 0.00000 0.00010 0.00010 1.82042 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000303 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy= 8.154358D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,17) 2.0775 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4279 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4539 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8244 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5296 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.646 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3786 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0023 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5123 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4944 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6114 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1583 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9029 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4923 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9991 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.183 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9393 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8319 -DE/DX = 0.0 ! ! A20 A(3,10,18) 122.9925 -DE/DX = 0.0 ! ! A21 A(7,10,18) 111.6103 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1095 -DE/DX = 0.0 ! ! A23 A(4,11,17) 95.8576 -DE/DX = 0.0 ! ! A24 A(4,11,19) 124.0098 -DE/DX = 0.0 ! ! A25 A(14,11,17) 99.0613 -DE/DX = 0.0 ! ! A26 A(14,11,19) 113.3442 -DE/DX = 0.0 ! ! A27 A(17,11,19) 82.1034 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.74 -DE/DX = 0.0 ! ! A29 A(11,17,15) 121.9397 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1535 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9855 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8966 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0646 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.278 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6106 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7702 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3412 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5746 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5938 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4555 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5253 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8081 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1769 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1283 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2405 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 1.9254 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) 158.8321 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 174.6539 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) -28.4394 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6938 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9458 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.0952 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5444 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.371 -DE/DX = 0.0 ! ! D26 D(3,4,11,17) -61.8173 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 22.5943 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.82 -DE/DX = 0.0 ! ! D29 D(5,4,11,17) 110.3737 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -165.2147 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1709 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.945 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4961 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.388 -DE/DX = 0.0 ! ! D35 D(4,11,17,15) 56.6409 -DE/DX = 0.0 ! ! D36 D(14,11,17,15) -179.48 -DE/DX = 0.0 ! ! D37 D(19,11,17,15) -66.9614 -DE/DX = 0.0 ! ! D38 D(16,15,17,11) 104.2963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-101|Freq|RPM6|ZDO|C8H8O2S1|DK1814|02-Feb-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,2.7373320688,-1.0947932557,-0.4753861076|C,1 .5920622257,-1.5422774915,0.0921773089|C,0.5955512353,-0.6215923744,0. 6345175193|C,0.8718343901,0.8077226109,0.5319370491|C,2.1094851824,1.2 24715299,-0.1178113025|C,3.0048634953,0.3238600863,-0.5874332989|H,-0. 8525722462,-2.145561387,1.0829340152|H,3.4880558756,-1.7833409143,-0.8 636753014|H,1.3817132669,-2.6073042397,0.1813258383|C,-0.6125554443,-1 .0899117498,1.0852203894|C,-0.0721939188,1.7345838979,0.8898697407|H,2 .2885206736,2.2974211831,-0.1999201134|H,3.9364183027,0.6312318268,-1. 057277417|H,0.0192021418,2.7816252147,0.6254270215|S,-1.9813858442,-0. 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 15:01:19 2017.