Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8328. 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 07-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 -3.0009 0.32795 -0.58881 C -2.09324 1.22133 -0.12427 C -0.86408 0.79243 0.52676 C -0.60226 -0.63467 0.63682 C -1.60746 -1.54802 0.1002 C -2.74908 -1.09126 -0.46941 H 0.01628 2.75915 0.60229 H -3.92896 0.64457 -1.05874 H -2.26057 2.29534 -0.21269 C 0.10053 1.71251 0.87359 C 0.60177 -1.11306 1.09147 H -1.4087 -2.61455 0.19544 H -3.50674 -1.77457 -0.85317 H 0.83918 -2.16781 1.07794 S 1.98792 -0.15485 -0.61747 O 3.25455 -0.64718 -0.18199 O 1.44641 1.19569 -0.50836 H 0.88966 1.51297 1.59078 H 1.2338 -0.56874 1.78234 Add virtual bond connecting atoms O17 and C10 Dist= 3.77D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3557 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4463 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0874 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4556 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4551 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3774 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4603 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.373 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3551 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0845 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.9971 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0849 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0812 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0831 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.427 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4591 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1184 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8467 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 118.0348 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6336 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.2311 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.1313 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.3446 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4751 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.669 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5012 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.6374 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4882 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.5691 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0481 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3721 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8052 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.7112 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.4835 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.8205 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 97.1715 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 123.573 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 97.4113 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 113.5405 calculate D2E/DX2 analytically ! ! A24 A(17,10,18) 85.3909 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 121.8902 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 123.2187 calculate D2E/DX2 analytically ! ! A27 A(14,11,19) 111.7219 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.7491 calculate D2E/DX2 analytically ! ! A29 A(10,17,15) 122.7772 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.2905 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.461 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8179 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.4307 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2485 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.8064 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.6472 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2978 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.8426 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.6959 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.8794 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.0261 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8912 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.1257 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.7281 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2888 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -5.2249 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) -108.5856 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) 162.1992 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 166.4379 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) 63.0772 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) -26.1381 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.58 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.4028 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -173.6811 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 7.4961 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -173.4806 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 28.3185 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -0.6695 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -158.8704 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1867 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.8703 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.9587 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.0983 calculate D2E/DX2 analytically ! ! D35 D(3,10,17,15) -57.7794 calculate D2E/DX2 analytically ! ! D36 D(7,10,17,15) 178.6983 calculate D2E/DX2 analytically ! ! D37 D(18,10,17,15) 65.5207 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,10) -102.0993 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 -3.000904 0.327949 -0.588809 2 6 0 -2.093235 1.221330 -0.124270 3 6 0 -0.864076 0.792427 0.526760 4 6 0 -0.602264 -0.634665 0.636816 5 6 0 -1.607459 -1.548020 0.100204 6 6 0 -2.749076 -1.091265 -0.469414 7 1 0 0.016282 2.759154 0.602287 8 1 0 -3.928964 0.644574 -1.058740 9 1 0 -2.260565 2.295335 -0.212690 10 6 0 0.100525 1.712511 0.873594 11 6 0 0.601771 -1.113058 1.091465 12 1 0 -1.408695 -2.614551 0.195444 13 1 0 -3.506743 -1.774568 -0.853173 14 1 0 0.839183 -2.167808 1.077943 15 16 0 1.987915 -0.154852 -0.617466 16 8 0 3.254554 -0.647184 -0.181987 17 8 0 1.446410 1.195687 -0.508364 18 1 0 0.889663 1.512968 1.590779 19 1 0 1.233800 -0.568744 1.782341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355651 0.000000 3 C 2.454846 1.455551 0.000000 4 C 2.860464 2.499393 1.455077 0.000000 5 C 2.436327 2.820579 2.492441 1.460338 0.000000 6 C 1.446320 2.428445 2.844975 2.457851 1.355131 7 H 4.053749 2.709769 2.156096 3.449898 4.630375 8 H 1.087374 2.139108 3.453869 3.946935 3.397058 9 H 2.135457 1.090552 2.180757 3.472250 3.910988 10 C 3.697904 2.459588 1.377426 2.461547 3.761171 11 C 4.228367 3.767020 2.469509 1.373050 2.460180 12 H 3.436348 3.909577 3.466104 2.182908 1.089067 13 H 2.178609 3.391859 3.934129 3.457665 2.137178 14 H 4.873719 4.640113 3.459463 2.150091 2.706689 15 S 5.012208 4.335078 3.215656 2.917614 3.922076 16 O 6.344064 5.665115 4.420171 3.942796 4.952808 17 O 4.531892 3.560516 2.563678 2.976355 4.150229 18 H 4.614259 3.453133 2.174147 2.783562 4.222213 19 H 4.935497 4.231866 2.798277 2.165111 3.444027 6 7 8 9 10 6 C 0.000000 7 H 4.860193 0.000000 8 H 2.180041 4.774455 0.000000 9 H 3.431269 2.462387 2.494868 0.000000 10 C 4.217233 1.084512 4.594691 2.663540 0.000000 11 C 3.696619 3.946659 5.314152 4.637988 2.877943 12 H 2.135195 5.574297 4.306580 4.999924 4.632612 13 H 1.090061 5.923234 2.464300 4.304334 5.306018 14 H 4.053253 5.017805 5.933813 5.585142 3.955281 15 S 4.830929 3.723784 5.986924 4.921061 3.045085 16 O 6.026889 4.764938 7.351208 6.251072 4.078028 17 O 4.778469 2.392330 5.431509 3.877926 1.997078 18 H 4.926139 1.814632 5.567156 3.713292 1.084855 19 H 4.605077 3.734941 6.016479 4.938996 2.704488 11 12 13 14 15 11 C 0.000000 12 H 2.664453 0.000000 13 H 4.593376 2.491380 0.000000 14 H 1.081224 2.455879 4.771888 0.000000 15 S 2.400000 4.271756 5.733263 2.871583 0.000000 16 O 2.979258 5.075321 6.887425 3.119894 1.427027 17 O 2.933116 4.812991 5.785761 3.768049 1.459139 18 H 2.688533 4.926035 6.009091 3.716673 2.977268 19 H 1.083073 3.699506 5.556320 1.791342 2.549327 16 17 18 19 16 O 0.000000 17 O 2.602322 0.000000 18 H 3.660829 2.194775 0.000000 19 H 2.819252 2.899267 2.118644 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 -3.000904 0.327949 -0.588809 2 6 0 -2.093235 1.221330 -0.124270 3 6 0 -0.864076 0.792427 0.526760 4 6 0 -0.602264 -0.634665 0.636816 5 6 0 -1.607459 -1.548020 0.100204 6 6 0 -2.749076 -1.091265 -0.469414 7 1 0 0.016282 2.759154 0.602287 8 1 0 -3.928964 0.644574 -1.058740 9 1 0 -2.260565 2.295335 -0.212690 10 6 0 0.100525 1.712511 0.873594 11 6 0 0.601771 -1.113058 1.091465 12 1 0 -1.408695 -2.614551 0.195444 13 1 0 -3.506743 -1.774568 -0.853173 14 1 0 0.839183 -2.167808 1.077943 15 16 0 1.987915 -0.154852 -0.617466 16 8 0 3.254554 -0.647184 -0.181987 17 8 0 1.446410 1.195687 -0.508364 18 1 0 0.889663 1.512968 1.590779 19 1 0 1.233800 -0.568744 1.782341 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0182958 0.6904969 0.5923530 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 337.4876342603 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) = -0.356906596664E-02 A.U. after 22 cycles NFock= 21 Conv=0.69D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=6.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=9.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.48D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.90D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.76D-06 Max=9.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.68D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.50D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.02D-09 Max=5.22D-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 -- -1.17030 -1.10105 -1.08247 -1.01647 -0.99006 Alpha occ. eigenvalues -- -0.90380 -0.84760 -0.77484 -0.75092 -0.71702 Alpha occ. eigenvalues -- -0.63537 -0.61211 -0.59166 -0.56613 -0.54716 Alpha occ. eigenvalues -- -0.54127 -0.52927 -0.51812 -0.51250 -0.49646 Alpha occ. eigenvalues -- -0.48074 -0.45686 -0.44782 -0.43502 -0.42978 Alpha occ. eigenvalues -- -0.39907 -0.37739 -0.34522 -0.31009 Alpha virt. eigenvalues -- -0.03507 -0.01775 0.02038 0.03123 0.04164 Alpha virt. eigenvalues -- 0.08910 0.09984 0.14118 0.14245 0.15949 Alpha virt. eigenvalues -- 0.16807 0.18092 0.18651 0.19130 0.20442 Alpha virt. eigenvalues -- 0.20628 0.20937 0.21162 0.21445 0.22163 Alpha virt. eigenvalues -- 0.22347 0.22488 0.23739 0.27396 0.28358 Alpha virt. eigenvalues -- 0.28914 0.29510 0.32590 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.226587 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.063554 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.164250 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.792138 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.261101 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.054787 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 0.853377 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846016 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858493 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.064734 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.549042 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840009 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 0.859658 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824859 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808750 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.624979 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.627933 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855809 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 0.823922 Mulliken charges: 1 1 C -0.226587 2 C -0.063554 3 C -0.164250 4 C 0.207862 5 C -0.261101 6 C -0.054787 7 H 0.146623 8 H 0.153984 9 H 0.141507 10 C -0.064734 11 C -0.549042 12 H 0.159991 13 H 0.140342 14 H 0.175141 15 S 1.191250 16 O -0.624979 17 O -0.627933 18 H 0.144191 19 H 0.176078 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.072603 2 C 0.077953 3 C -0.164250 4 C 0.207862 5 C -0.101110 6 C 0.085554 10 C 0.226080 11 C -0.197824 15 S 1.191250 16 O -0.624979 17 O -0.627933 APT charges: 1 1 C -0.226587 2 C -0.063554 3 C -0.164250 4 C 0.207862 5 C -0.261101 6 C -0.054787 7 H 0.146623 8 H 0.153984 9 H 0.141507 10 C -0.064734 11 C -0.549042 12 H 0.159991 13 H 0.140342 14 H 0.175141 15 S 1.191250 16 O -0.624979 17 O -0.627933 18 H 0.144191 19 H 0.176078 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.072603 2 C 0.077953 3 C -0.164250 4 C 0.207862 5 C -0.101110 6 C 0.085554 10 C 0.226080 11 C -0.197824 15 S 1.191250 16 O -0.624979 17 O -0.627933 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4783 Y= 0.7271 Z= -0.5338 Tot= 2.6374 N-N= 3.374876342603D+02 E-N=-6.034963653069D+02 KE=-3.431288771532D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.401 -15.573 106.987 17.028 -1.737 38.862 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 0.000005631 -0.000004419 0.000005279 2 6 -0.000008786 -0.000004340 -0.000007729 3 6 -0.000059428 0.000129661 -0.000047881 4 6 0.000070481 -0.000112454 0.000034843 5 6 0.000019302 -0.000053510 0.000016318 6 6 -0.000019711 0.000013991 -0.000009169 7 1 -0.000017742 0.000021559 -0.000018878 8 1 -0.000010674 0.000001057 0.000000264 9 1 0.000007496 -0.000003074 -0.000003640 10 6 0.000913323 -0.000255288 -0.000761388 11 6 0.002812733 0.001898481 -0.003577965 12 1 0.000006975 0.000013861 -0.000016285 13 1 -0.000008910 0.000000460 -0.000001012 14 1 -0.000013711 0.000012603 0.000028945 15 16 -0.002782728 -0.002028986 0.003562503 16 8 -0.000029688 0.000014581 -0.000030775 17 8 -0.000866755 0.000343862 0.000818990 18 1 -0.000034919 -0.000008851 0.000001766 19 1 0.000017112 0.000020808 0.000005813 ------------------------------------------------------------------- Cartesian Forces: Max 0.003577965 RMS 0.000954598 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 0.013480590 RMS 0.002703199 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 --- -0.08823 0.00714 0.00857 0.00916 0.01121 Eigenvalues --- 0.01635 0.01983 0.02269 0.02293 0.02448 Eigenvalues --- 0.02551 0.02799 0.03045 0.03271 0.04370 Eigenvalues --- 0.04967 0.06428 0.07054 0.07877 0.08464 Eigenvalues --- 0.10267 0.10713 0.10937 0.10972 0.11183 Eigenvalues --- 0.11215 0.14202 0.14852 0.15039 0.16487 Eigenvalues --- 0.20028 0.23571 0.25796 0.26251 0.26372 Eigenvalues --- 0.26649 0.27393 0.27500 0.27962 0.28062 Eigenvalues --- 0.29291 0.40576 0.41601 0.42425 0.45520 Eigenvalues --- 0.49579 0.61717 0.63705 0.66844 0.70730 Eigenvalues --- 0.85448 Eigenvectors required to have negative eigenvalues: R14 D28 D30 R19 D22 1 -0.70898 0.30310 0.25513 0.21915 -0.18251 A28 R9 R7 D21 R6 1 -0.16328 0.16080 0.14355 -0.13885 -0.13841 RFO step: Lambda0=1.196941025D-03 Lambda=-1.55867314D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02869632 RMS(Int)= 0.00042322 Iteration 2 RMS(Cart)= 0.00060444 RMS(Int)= 0.00019058 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00019058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56181 0.00026 0.00000 -0.00292 -0.00292 2.55889 R2 2.73315 0.00061 0.00000 0.00320 0.00320 2.73635 R3 2.05484 0.00001 0.00000 0.00059 0.00059 2.05543 R4 2.75059 -0.00035 0.00000 0.00633 0.00633 2.75693 R5 2.06085 0.00000 0.00000 0.00017 0.00017 2.06102 R6 2.74970 -0.00211 0.00000 0.00799 0.00799 2.75769 R7 2.60296 -0.00235 0.00000 -0.01355 -0.01355 2.58941 R8 2.75964 -0.00020 0.00000 0.00146 0.00146 2.76110 R9 2.59469 0.00062 0.00000 -0.00184 -0.00184 2.59284 R10 2.56083 0.00039 0.00000 -0.00168 -0.00168 2.55914 R11 2.05804 -0.00001 0.00000 0.00038 0.00038 2.05842 R12 2.05992 0.00001 0.00000 0.00020 0.00020 2.06011 R13 2.04943 0.00003 0.00000 -0.00176 -0.00176 2.04767 R14 3.77393 -0.00506 0.00000 0.14873 0.14873 3.92266 R15 2.05008 -0.00002 0.00000 -0.00218 -0.00218 2.04790 R16 2.04322 -0.00002 0.00000 0.00256 0.00256 2.04578 R17 2.04671 0.00002 0.00000 0.00394 0.00394 2.05065 R18 2.69669 -0.00004 0.00000 0.00198 0.00198 2.69867 R19 2.75737 0.00056 0.00000 -0.01034 -0.01034 2.74703 A1 2.09646 0.00002 0.00000 0.00110 0.00110 2.09756 A2 2.12663 -0.00001 0.00000 0.00059 0.00059 2.12722 A3 2.06010 -0.00001 0.00000 -0.00169 -0.00169 2.05841 A4 2.12291 -0.00096 0.00000 0.00105 0.00105 2.12396 A5 2.11588 0.00048 0.00000 0.00140 0.00140 2.11728 A6 2.04433 0.00047 0.00000 -0.00244 -0.00244 2.04188 A7 2.06550 0.00113 0.00000 -0.00341 -0.00341 2.06209 A8 2.10269 0.00518 0.00000 -0.00025 -0.00025 2.10243 A9 2.10607 -0.00647 0.00000 0.00442 0.00442 2.11049 A10 2.05078 0.00035 0.00000 0.00022 0.00022 2.05100 A11 2.12297 -0.00297 0.00000 -0.00026 -0.00027 2.12271 A12 2.10292 0.00245 0.00000 -0.00026 -0.00026 2.10265 A13 2.12178 -0.00069 0.00000 0.00082 0.00082 2.12260 A14 2.04287 0.00033 0.00000 -0.00088 -0.00088 2.04199 A15 2.11834 0.00037 0.00000 0.00008 0.00008 2.11843 A16 2.10845 0.00012 0.00000 0.00027 0.00027 2.10872 A17 2.05445 -0.00006 0.00000 -0.00113 -0.00113 2.05332 A18 2.12029 -0.00005 0.00000 0.00086 0.00086 2.12115 A19 2.12617 0.00141 0.00000 0.00535 0.00497 2.13114 A20 1.69596 -0.01052 0.00000 -0.02577 -0.02557 1.67040 A21 2.15676 -0.00056 0.00000 0.00856 0.00739 2.16414 A22 1.70015 0.00816 0.00000 0.02400 0.02405 1.72420 A23 1.98166 -0.00024 0.00000 -0.00229 -0.00258 1.97908 A24 1.49035 0.00022 0.00000 -0.05363 -0.05347 1.43689 A25 2.12738 0.00000 0.00000 -0.00103 -0.00111 2.12628 A26 2.15057 -0.00001 0.00000 -0.00409 -0.00417 2.14641 A27 1.94992 0.00000 0.00000 -0.00191 -0.00199 1.94793 A28 2.24710 0.00001 0.00000 -0.00067 -0.00067 2.24642 A29 2.14287 -0.01348 0.00000 -0.01386 -0.01386 2.12900 D1 -0.02252 -0.00056 0.00000 0.00160 0.00159 -0.02093 D2 3.13219 -0.00007 0.00000 0.00063 0.00062 3.13281 D3 3.12096 -0.00045 0.00000 0.00172 0.00172 3.12268 D4 -0.00752 0.00004 0.00000 0.00075 0.00075 -0.00677 D5 -0.00434 -0.00041 0.00000 -0.00073 -0.00073 -0.00507 D6 3.13821 0.00020 0.00000 -0.00075 -0.00075 3.13746 D7 3.13544 -0.00051 0.00000 -0.00085 -0.00085 3.13459 D8 -0.00520 0.00009 0.00000 -0.00086 -0.00087 -0.00606 D9 0.03216 0.00140 0.00000 -0.00137 -0.00137 0.03079 D10 3.03157 -0.00047 0.00000 0.00504 0.00503 3.03660 D11 -3.12203 0.00092 0.00000 -0.00042 -0.00041 -3.12245 D12 -0.12263 -0.00095 0.00000 0.00600 0.00599 -0.11664 D13 -0.01555 -0.00123 0.00000 0.00021 0.00021 -0.01535 D14 3.00416 -0.00265 0.00000 -0.00266 -0.00266 3.00150 D15 -3.01467 -0.00035 0.00000 -0.00582 -0.00582 -3.02050 D16 0.00504 -0.00177 0.00000 -0.00869 -0.00869 -0.00365 D17 -0.09119 -0.00279 0.00000 -0.01667 -0.01673 -0.10792 D18 -1.89518 -0.00602 0.00000 -0.02996 -0.03001 -1.92519 D19 2.83091 0.00074 0.00000 0.05078 0.05087 2.88178 D20 2.90489 -0.00405 0.00000 -0.01076 -0.01080 2.89409 D21 1.10090 -0.00729 0.00000 -0.02405 -0.02409 1.07681 D22 -0.45620 -0.00052 0.00000 0.05669 0.05680 -0.39940 D23 -0.01012 0.00030 0.00000 0.00069 0.00069 -0.00943 D24 -3.13117 -0.00017 0.00000 -0.00025 -0.00025 -3.13142 D25 -3.03131 0.00209 0.00000 0.00353 0.00353 -3.02778 D26 0.13083 0.00162 0.00000 0.00259 0.00259 0.13342 D27 -3.02781 0.00078 0.00000 -0.01812 -0.01811 -3.04592 D28 0.49425 0.00080 0.00000 0.00556 0.00555 0.49980 D29 -0.01169 -0.00084 0.00000 -0.02105 -0.02103 -0.03272 D30 -2.77281 -0.00082 0.00000 0.00264 0.00263 -2.77018 D31 0.02071 0.00053 0.00000 -0.00043 -0.00043 0.02028 D32 -3.12188 -0.00010 0.00000 -0.00041 -0.00041 -3.12229 D33 3.14087 0.00102 0.00000 0.00054 0.00054 3.14142 D34 -0.00172 0.00039 0.00000 0.00056 0.00056 -0.00116 D35 -1.00844 0.00070 0.00000 0.01315 0.01238 -0.99606 D36 3.11887 -0.00018 0.00000 0.00809 0.00798 3.12685 D37 1.14355 0.00030 0.00000 0.01690 0.01779 1.16134 D38 -1.78197 -0.00004 0.00000 -0.03056 -0.03056 -1.81252 Item Value Threshold Converged? Maximum Force 0.013481 0.000450 NO RMS Force 0.002703 0.000300 NO Maximum Displacement 0.128385 0.001800 NO RMS Displacement 0.028976 0.001200 NO Predicted change in Energy=-1.914097D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.004965 0.328238 -0.584678 2 6 0 -2.108402 1.226991 -0.113481 3 6 0 -0.870882 0.807232 0.535167 4 6 0 -0.595664 -0.622524 0.633286 5 6 0 -1.593530 -1.540859 0.089439 6 6 0 -2.738812 -1.090962 -0.476148 7 1 0 -0.012581 2.778421 0.623126 8 1 0 -3.936511 0.637654 -1.053230 9 1 0 -2.286332 2.300088 -0.192899 10 6 0 0.074662 1.732440 0.892302 11 6 0 0.613284 -1.093443 1.079678 12 1 0 -1.384143 -2.606312 0.175895 13 1 0 -3.490520 -1.777836 -0.865506 14 1 0 0.852865 -2.149148 1.071897 15 16 0 1.979351 -0.205945 -0.602147 16 8 0 3.242351 -0.715122 -0.172069 17 8 0 1.474749 1.155280 -0.527388 18 1 0 0.894425 1.529880 1.571544 19 1 0 1.238779 -0.546850 1.777934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354108 0.000000 3 C 2.457193 1.458903 0.000000 4 C 2.862187 2.503346 1.459306 0.000000 5 C 2.437234 2.822635 2.496883 1.461111 0.000000 6 C 1.448014 2.429372 2.848695 2.458325 1.354241 7 H 4.051734 2.709611 2.151745 3.450582 4.630379 8 H 1.087684 2.138324 3.456854 3.948878 3.397230 9 H 2.134974 1.090643 2.182246 3.476003 3.913127 10 C 3.692878 2.456185 1.370258 2.462170 3.760577 11 C 4.228827 3.770360 2.472206 1.372074 2.459834 12 H 3.437604 3.911842 3.470562 2.183191 1.089269 13 H 2.179491 3.391870 3.937889 3.458513 2.136972 14 H 4.874888 4.644625 3.464039 2.149697 2.705566 15 S 5.012889 4.359108 3.231692 2.886267 3.876309 16 O 6.347267 5.692609 4.442570 3.922694 4.912837 17 O 4.555778 3.607691 2.598489 2.965529 4.130857 18 H 4.615027 3.456591 2.170854 2.780924 4.220900 19 H 4.935289 4.234098 2.797978 2.163592 3.443987 6 7 8 9 10 6 C 0.000000 7 H 4.859307 0.000000 8 H 2.180738 4.773917 0.000000 9 H 3.432810 2.462650 2.495385 0.000000 10 C 4.214248 1.083579 4.590550 2.659732 0.000000 11 C 3.695558 3.948604 5.314755 4.641473 2.882852 12 H 2.134614 5.574635 4.306813 5.002271 4.633155 13 H 1.090166 5.922126 2.463481 4.304873 5.303060 14 H 4.051709 5.023080 5.934690 5.590167 3.962900 15 S 4.802103 3.791507 5.992708 4.964245 3.101379 16 O 6.000669 4.840636 7.358159 6.297480 4.142185 17 O 4.775178 2.484033 5.461335 3.945655 2.075784 18 H 4.925674 1.811356 5.569869 3.718023 1.083703 19 H 4.604148 3.735896 6.016824 4.941220 2.708261 11 12 13 14 15 11 C 0.000000 12 H 2.663703 0.000000 13 H 4.592749 2.491528 0.000000 14 H 1.082578 2.452759 4.770366 0.000000 15 S 2.341437 4.204784 5.697341 2.801327 0.000000 16 O 2.936322 5.010202 6.851406 3.051806 1.428075 17 O 2.895088 4.776761 5.776798 3.723398 1.453665 18 H 2.683802 4.924205 6.008988 3.713034 2.985813 19 H 1.085159 3.699681 5.556022 1.792980 2.515840 16 17 18 19 16 O 0.000000 17 O 2.597898 0.000000 18 H 3.686865 2.209665 0.000000 19 H 2.800915 2.875316 2.115180 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 -3.010792 0.270835 -0.590111 2 6 0 -2.130803 1.196902 -0.141081 3 6 0 -0.884867 0.815537 0.515121 4 6 0 -0.582639 -0.606151 0.645641 5 6 0 -1.563625 -1.555369 0.124588 6 6 0 -2.717815 -1.140233 -0.449411 7 1 0 -0.063775 2.804031 0.556431 8 1 0 -3.948528 0.551805 -1.064204 9 1 0 -2.329017 2.264349 -0.244861 10 6 0 0.043468 1.766345 0.849435 11 6 0 0.635469 -1.043842 1.100861 12 1 0 -1.334097 -2.614422 0.235179 13 1 0 -3.456878 -1.849907 -0.821716 14 1 0 0.894897 -2.094752 1.116969 15 16 0 1.982684 -0.169717 -0.603029 16 8 0 3.255537 -0.645010 -0.163323 17 8 0 1.452598 1.183129 -0.558787 18 1 0 0.867662 1.594927 1.531881 19 1 0 1.251330 -0.469658 1.785403 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0151865 0.6915311 0.5924298 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 337.4165785542 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= 0.999884 0.014073 0.000023 -0.005785 Ang= 1.74 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) = -0.372331196303E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-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 -0.000077142 -0.000211590 -0.000037319 2 6 0.000203991 0.000021683 0.000186259 3 6 -0.000710621 -0.000679942 -0.000369949 4 6 -0.000579700 0.000209027 -0.000049601 5 6 0.000172723 0.000043801 0.000134575 6 6 -0.000112958 0.000162885 -0.000056478 7 1 -0.000135485 0.000201656 0.000209469 8 1 0.000007350 0.000000749 -0.000004450 9 1 0.000000003 -0.000002644 -0.000005104 10 6 0.000887403 0.000137261 -0.000413416 11 6 0.000469220 0.000009649 -0.000119834 12 1 -0.000003183 0.000002232 -0.000002288 13 1 0.000002623 -0.000001246 -0.000000525 14 1 -0.000082957 -0.000099680 0.000137308 15 16 0.000162101 -0.000619688 -0.000240501 16 8 0.000103297 -0.000011613 0.000026036 17 8 -0.000285623 0.000843381 0.000269393 18 1 0.000078066 0.000019778 0.000110636 19 1 -0.000099109 -0.000025698 0.000225787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887403 RMS 0.000280457 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 0.000934159 RMS 0.000192545 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 --- -0.08802 0.00713 0.00851 0.00914 0.01121 Eigenvalues --- 0.01648 0.01949 0.02275 0.02288 0.02480 Eigenvalues --- 0.02599 0.02784 0.03047 0.03259 0.04370 Eigenvalues --- 0.04966 0.06427 0.07057 0.07875 0.08468 Eigenvalues --- 0.10269 0.10717 0.10943 0.11020 0.11194 Eigenvalues --- 0.11218 0.14201 0.14852 0.15038 0.16486 Eigenvalues --- 0.20041 0.23571 0.25795 0.26251 0.26371 Eigenvalues --- 0.26647 0.27393 0.27500 0.27963 0.28062 Eigenvalues --- 0.29273 0.40575 0.41606 0.42424 0.45520 Eigenvalues --- 0.49612 0.61754 0.63705 0.66862 0.70734 Eigenvalues --- 0.85770 Eigenvectors required to have negative eigenvalues: R14 D28 D30 R19 D22 1 -0.70711 0.30431 0.25457 0.21622 -0.18456 A28 R9 D21 R7 R6 1 -0.16310 0.16012 -0.14340 0.14039 -0.13747 RFO step: Lambda0=1.285456089D-06 Lambda=-1.24903101D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00359903 RMS(Int)= 0.00000830 Iteration 2 RMS(Cart)= 0.00001051 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55889 0.00012 0.00000 0.00019 0.00019 2.55908 R2 2.73635 -0.00016 0.00000 -0.00009 -0.00009 2.73626 R3 2.05543 0.00000 0.00000 -0.00004 -0.00004 2.05539 R4 2.75693 -0.00016 0.00000 -0.00050 -0.00050 2.75643 R5 2.06102 0.00000 0.00000 -0.00002 -0.00002 2.06100 R6 2.75769 -0.00016 0.00000 -0.00005 -0.00005 2.75763 R7 2.58941 0.00093 0.00000 0.00079 0.00079 2.59020 R8 2.76110 -0.00012 0.00000 -0.00009 -0.00009 2.76101 R9 2.59284 0.00037 0.00000 -0.00029 -0.00029 2.59255 R10 2.55914 0.00009 0.00000 0.00008 0.00008 2.55923 R11 2.05842 0.00000 0.00000 -0.00004 -0.00004 2.05838 R12 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R13 2.04767 0.00015 0.00000 0.00037 0.00037 2.04804 R14 3.92266 -0.00011 0.00000 -0.00030 -0.00030 3.92237 R15 2.04790 0.00012 0.00000 0.00049 0.00049 2.04840 R16 2.04578 0.00008 0.00000 0.00004 0.00004 2.04581 R17 2.05065 0.00008 0.00000 -0.00015 -0.00015 2.05050 R18 2.69867 0.00010 0.00000 -0.00035 -0.00035 2.69832 R19 2.74703 0.00069 0.00000 0.00083 0.00083 2.74786 A1 2.09756 -0.00004 0.00000 0.00001 0.00001 2.09757 A2 2.12722 0.00002 0.00000 -0.00006 -0.00006 2.12716 A3 2.05841 0.00002 0.00000 0.00005 0.00005 2.05846 A4 2.12396 0.00002 0.00000 -0.00017 -0.00017 2.12379 A5 2.11728 -0.00001 0.00000 -0.00003 -0.00003 2.11726 A6 2.04188 -0.00001 0.00000 0.00020 0.00020 2.04208 A7 2.06209 0.00001 0.00000 0.00029 0.00029 2.06238 A8 2.10243 -0.00012 0.00000 0.00058 0.00058 2.10301 A9 2.11049 0.00012 0.00000 -0.00049 -0.00049 2.11000 A10 2.05100 0.00003 0.00000 -0.00004 -0.00004 2.05096 A11 2.12271 0.00001 0.00000 -0.00031 -0.00031 2.12239 A12 2.10265 -0.00003 0.00000 0.00050 0.00050 2.10315 A13 2.12260 0.00001 0.00000 -0.00015 -0.00015 2.12245 A14 2.04199 0.00000 0.00000 0.00012 0.00012 2.04211 A15 2.11843 -0.00001 0.00000 0.00003 0.00003 2.11845 A16 2.10872 -0.00003 0.00000 0.00009 0.00009 2.10880 A17 2.05332 0.00002 0.00000 0.00000 0.00000 2.05332 A18 2.12115 0.00001 0.00000 -0.00009 -0.00009 2.12106 A19 2.13114 -0.00003 0.00000 0.00035 0.00035 2.13148 A20 1.67040 0.00059 0.00000 0.00285 0.00285 1.67324 A21 2.16414 0.00000 0.00000 0.00004 0.00004 2.16418 A22 1.72420 -0.00030 0.00000 0.00362 0.00361 1.72781 A23 1.97908 -0.00003 0.00000 -0.00102 -0.00103 1.97805 A24 1.43689 -0.00002 0.00000 -0.00230 -0.00230 1.43459 A25 2.12628 -0.00006 0.00000 -0.00004 -0.00004 2.12624 A26 2.14641 -0.00009 0.00000 0.00012 0.00012 2.14652 A27 1.94793 0.00003 0.00000 0.00001 0.00001 1.94794 A28 2.24642 -0.00007 0.00000 0.00021 0.00021 2.24663 A29 2.12900 0.00047 0.00000 -0.00106 -0.00106 2.12795 D1 -0.02093 0.00004 0.00000 0.00047 0.00047 -0.02046 D2 3.13281 0.00000 0.00000 -0.00005 -0.00005 3.13276 D3 3.12268 0.00004 0.00000 0.00050 0.00050 3.12317 D4 -0.00677 0.00000 0.00000 -0.00002 -0.00002 -0.00679 D5 -0.00507 0.00003 0.00000 0.00019 0.00019 -0.00489 D6 3.13746 -0.00001 0.00000 0.00008 0.00008 3.13755 D7 3.13459 0.00003 0.00000 0.00016 0.00016 3.13475 D8 -0.00606 -0.00001 0.00000 0.00006 0.00006 -0.00601 D9 0.03079 -0.00010 0.00000 -0.00113 -0.00113 0.02966 D10 3.03660 0.00002 0.00000 0.00200 0.00200 3.03860 D11 -3.12245 -0.00006 0.00000 -0.00064 -0.00064 -3.12308 D12 -0.11664 0.00006 0.00000 0.00249 0.00250 -0.11415 D13 -0.01535 0.00009 0.00000 0.00113 0.00113 -0.01422 D14 3.00150 0.00020 0.00000 0.00253 0.00253 3.00403 D15 -3.02050 -0.00001 0.00000 -0.00210 -0.00210 -3.02260 D16 -0.00365 0.00010 0.00000 -0.00070 -0.00070 -0.00435 D17 -0.10792 0.00031 0.00000 0.00656 0.00656 -0.10136 D18 -1.92519 0.00028 0.00000 0.00018 0.00018 -1.92501 D19 2.88178 -0.00010 0.00000 0.00105 0.00105 2.88283 D20 2.89409 0.00043 0.00000 0.00984 0.00984 2.90393 D21 1.07681 0.00039 0.00000 0.00346 0.00346 1.08028 D22 -0.39940 0.00001 0.00000 0.00433 0.00433 -0.39507 D23 -0.00943 -0.00003 0.00000 -0.00054 -0.00054 -0.00997 D24 -3.13142 0.00001 0.00000 -0.00062 -0.00062 -3.13203 D25 -3.02778 -0.00014 0.00000 -0.00186 -0.00186 -3.02965 D26 0.13342 -0.00011 0.00000 -0.00194 -0.00194 0.13147 D27 -3.04592 -0.00021 0.00000 -0.00253 -0.00253 -3.04845 D28 0.49980 0.00014 0.00000 -0.00281 -0.00281 0.49699 D29 -0.03272 -0.00009 0.00000 -0.00113 -0.00113 -0.03385 D30 -2.77018 0.00026 0.00000 -0.00140 -0.00140 -2.77159 D31 0.02028 -0.00004 0.00000 -0.00014 -0.00014 0.02015 D32 -3.12229 0.00001 0.00000 -0.00003 -0.00003 -3.12232 D33 3.14142 -0.00007 0.00000 -0.00006 -0.00006 3.14136 D34 -0.00116 -0.00003 0.00000 0.00005 0.00005 -0.00111 D35 -0.99606 0.00008 0.00000 0.00507 0.00508 -0.99099 D36 3.12685 0.00003 0.00000 0.00318 0.00317 3.13002 D37 1.16134 0.00003 0.00000 0.00477 0.00477 1.16611 D38 -1.81252 -0.00003 0.00000 -0.00560 -0.00560 -1.81812 Item Value Threshold Converged? Maximum Force 0.000934 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.015189 0.001800 NO RMS Displacement 0.003603 0.001200 NO Predicted change in Energy=-5.602438D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.004787 0.327770 -0.585704 2 6 0 -2.107709 1.226507 -0.115165 3 6 0 -0.870440 0.806472 0.533189 4 6 0 -0.596241 -0.623313 0.633300 5 6 0 -1.594450 -1.541605 0.090136 6 6 0 -2.739387 -1.091434 -0.476039 7 1 0 -0.014284 2.779001 0.629845 8 1 0 -3.936115 0.637345 -1.054536 9 1 0 -2.285086 2.299617 -0.195502 10 6 0 0.075389 1.731286 0.892188 11 6 0 0.611595 -1.094013 1.082456 12 1 0 -1.385705 -2.607092 0.177467 13 1 0 -3.491403 -1.778223 -0.864942 14 1 0 0.849976 -2.150033 1.078461 15 16 0 1.981154 -0.201828 -0.606355 16 8 0 3.243494 -0.715327 -0.180106 17 8 0 1.479342 1.160581 -0.526065 18 1 0 0.895633 1.527295 1.570839 19 1 0 1.237146 -0.545787 1.779255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354209 0.000000 3 C 2.456932 1.458639 0.000000 4 C 2.862101 2.503311 1.459277 0.000000 5 C 2.437288 2.822770 2.496789 1.461065 0.000000 6 C 1.447966 2.429423 2.848430 2.458220 1.354285 7 H 4.053295 2.710666 2.152491 3.451728 4.632046 8 H 1.087664 2.138363 3.456565 3.948773 3.397277 9 H 2.135043 1.090634 2.182132 3.476008 3.913254 10 C 3.693441 2.456722 1.370677 2.462163 3.760781 11 C 4.228763 3.770109 2.471834 1.371921 2.460015 12 H 3.437626 3.911956 3.470511 2.183212 1.089248 13 H 2.179444 3.391928 3.937621 3.458397 2.136958 14 H 4.875260 4.644747 3.463824 2.149555 2.705955 15 S 5.014031 4.358923 3.232153 2.890909 3.881372 16 O 6.347722 5.693005 4.443997 3.926023 4.915432 17 O 4.561200 3.611111 2.601709 2.972280 4.138806 18 H 4.615497 3.457333 2.171478 2.780249 4.220326 19 H 4.934585 4.232956 2.796999 2.163454 3.444230 6 7 8 9 10 6 C 0.000000 7 H 4.861012 0.000000 8 H 2.180710 4.775415 0.000000 9 H 3.432830 2.463240 2.495393 0.000000 10 C 4.214589 1.083776 4.591145 2.660435 0.000000 11 C 3.695672 3.949281 5.314696 4.641192 2.882019 12 H 2.134653 5.576328 4.306831 5.002378 4.633265 13 H 1.090161 5.923937 2.463469 4.304896 5.303411 14 H 4.052238 5.024299 5.935135 5.590259 3.962237 15 S 4.805402 3.794114 5.993258 4.962543 3.100726 16 O 6.001991 4.845561 7.358065 6.297247 4.143986 17 O 4.782442 2.487233 5.466282 3.946847 2.075627 18 H 4.925528 1.811129 5.570493 3.719331 1.083965 19 H 4.604009 3.733823 6.016046 4.939850 2.705851 11 12 13 14 15 11 C 0.000000 12 H 2.664135 0.000000 13 H 4.592939 2.491507 0.000000 14 H 1.082599 2.453358 4.771020 0.000000 15 S 2.350270 4.211343 5.700944 2.813125 0.000000 16 O 2.943528 5.013592 6.852560 3.061258 1.427891 17 O 2.902330 4.785270 5.784437 3.732395 1.454105 18 H 2.681502 4.923326 6.008790 3.710426 2.984694 19 H 1.085079 3.700547 5.556065 1.792936 2.522498 16 17 18 19 16 O 0.000000 17 O 2.598259 0.000000 18 H 3.688850 2.207307 0.000000 19 H 2.809497 2.878342 2.111335 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 -3.010319 0.273914 -0.592561 2 6 0 -2.129110 1.198418 -0.142399 3 6 0 -0.884561 0.814567 0.514401 4 6 0 -0.585263 -0.607627 0.645830 5 6 0 -1.567254 -1.555056 0.123544 6 6 0 -2.720003 -1.137649 -0.451807 7 1 0 -0.063190 2.803483 0.567144 8 1 0 -3.947008 0.556677 -1.067609 9 1 0 -2.325330 2.266217 -0.246256 10 6 0 0.044918 1.763539 0.852450 11 6 0 0.630719 -1.047029 1.104611 12 1 0 -1.339804 -2.614528 0.234210 13 1 0 -3.459886 -1.845942 -0.825097 14 1 0 0.887623 -2.098529 1.123749 15 16 0 1.984156 -0.168340 -0.604156 16 8 0 3.255384 -0.650070 -0.167363 17 8 0 1.458490 1.186482 -0.553625 18 1 0 0.868712 1.588987 1.535000 19 1 0 1.246635 -0.472681 1.788841 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0119004 0.6907771 0.5919407 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 337.3194277309 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 -0.000775 0.000230 0.000480 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372754237276E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000910 -0.000003730 -0.000000690 2 6 0.000003601 -0.000007240 0.000003072 3 6 -0.000025143 0.000020357 0.000019749 4 6 0.000046843 0.000005868 -0.000020102 5 6 0.000000314 -0.000003071 -0.000003470 6 6 -0.000001440 0.000001971 0.000000956 7 1 -0.000032385 -0.000001500 -0.000007798 8 1 -0.000000097 0.000000374 0.000000394 9 1 -0.000000701 -0.000000392 0.000000207 10 6 0.000079923 -0.000000141 -0.000046925 11 6 0.000024409 0.000040775 -0.000023503 12 1 0.000000601 -0.000000037 -0.000000297 13 1 0.000000503 0.000000002 -0.000000071 14 1 0.000022004 0.000030715 -0.000034885 15 16 -0.000072912 -0.000052240 0.000080450 16 8 -0.000022419 0.000001041 0.000000907 17 8 -0.000013768 -0.000023941 0.000059892 18 1 -0.000018585 0.000001296 0.000008088 19 1 0.000008342 -0.000010107 -0.000035974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080450 RMS 0.000026687 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 0.000379488 RMS 0.000087481 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 --- -0.08122 0.00375 0.00743 0.00903 0.01119 Eigenvalues --- 0.01642 0.01667 0.02195 0.02281 0.02394 Eigenvalues --- 0.02635 0.02767 0.03046 0.03252 0.04376 Eigenvalues --- 0.04969 0.06464 0.07054 0.07876 0.08484 Eigenvalues --- 0.10277 0.10724 0.10945 0.11125 0.11212 Eigenvalues --- 0.11345 0.14204 0.14852 0.15036 0.16486 Eigenvalues --- 0.20085 0.23654 0.25803 0.26252 0.26370 Eigenvalues --- 0.26646 0.27396 0.27499 0.27970 0.28062 Eigenvalues --- 0.29216 0.40576 0.41616 0.42454 0.45518 Eigenvalues --- 0.49672 0.61916 0.63705 0.66885 0.70754 Eigenvalues --- 0.86703 Eigenvectors required to have negative eigenvalues: R14 D28 D30 R19 A28 1 -0.72487 0.29476 0.25142 0.21861 -0.16549 R9 D22 R7 R6 A22 1 0.15806 -0.15530 0.14082 -0.13750 0.13640 RFO step: Lambda0=1.023442841D-06 Lambda=-1.96547407D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00220157 RMS(Int)= 0.00000346 Iteration 2 RMS(Cart)= 0.00000489 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55908 0.00001 0.00000 -0.00007 -0.00007 2.55902 R2 2.73626 0.00002 0.00000 0.00006 0.00006 2.73632 R3 2.05539 0.00000 0.00000 0.00002 0.00002 2.05540 R4 2.75643 -0.00002 0.00000 0.00014 0.00014 2.75657 R5 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R6 2.75763 -0.00007 0.00000 0.00018 0.00018 2.75782 R7 2.59020 -0.00008 0.00000 -0.00032 -0.00032 2.58988 R8 2.76101 0.00000 0.00000 0.00004 0.00004 2.76106 R9 2.59255 0.00000 0.00000 -0.00010 -0.00010 2.59246 R10 2.55923 0.00001 0.00000 -0.00004 -0.00004 2.55918 R11 2.05838 0.00000 0.00000 0.00001 0.00001 2.05840 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R14 3.92237 -0.00015 0.00000 0.00444 0.00444 3.92681 R15 2.04840 -0.00001 0.00000 -0.00009 -0.00009 2.04830 R16 2.04581 -0.00002 0.00000 0.00000 0.00000 2.04581 R17 2.05050 -0.00002 0.00000 0.00002 0.00002 2.05052 R18 2.69832 -0.00002 0.00000 -0.00004 -0.00004 2.69828 R19 2.74786 0.00001 0.00000 -0.00030 -0.00030 2.74756 A1 2.09757 0.00000 0.00000 0.00004 0.00004 2.09760 A2 2.12716 0.00000 0.00000 0.00000 0.00000 2.12715 A3 2.05846 0.00000 0.00000 -0.00003 -0.00003 2.05843 A4 2.12379 -0.00003 0.00000 0.00006 0.00006 2.12385 A5 2.11726 0.00001 0.00000 -0.00002 -0.00002 2.11724 A6 2.04208 0.00002 0.00000 -0.00004 -0.00004 2.04204 A7 2.06238 0.00004 0.00000 -0.00015 -0.00015 2.06223 A8 2.10301 0.00018 0.00000 0.00001 0.00001 2.10302 A9 2.11000 -0.00023 0.00000 0.00024 0.00024 2.11024 A10 2.05096 0.00001 0.00000 0.00006 0.00006 2.05102 A11 2.12239 -0.00009 0.00000 0.00004 0.00004 2.12244 A12 2.10315 0.00007 0.00000 -0.00009 -0.00009 2.10306 A13 2.12245 -0.00002 0.00000 0.00001 0.00001 2.12245 A14 2.04211 0.00001 0.00000 -0.00001 -0.00001 2.04210 A15 2.11845 0.00001 0.00000 0.00001 0.00001 2.11846 A16 2.10880 0.00000 0.00000 -0.00002 -0.00002 2.10878 A17 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 A18 2.12106 0.00000 0.00000 0.00002 0.00002 2.12109 A19 2.13148 0.00003 0.00000 -0.00045 -0.00045 2.13103 A20 1.67324 -0.00035 0.00000 -0.00028 -0.00028 1.67297 A21 2.16418 -0.00003 0.00000 0.00049 0.00049 2.16467 A22 1.72781 0.00029 0.00000 0.00293 0.00293 1.73075 A23 1.97805 0.00001 0.00000 0.00003 0.00003 1.97808 A24 1.43459 0.00001 0.00000 -0.00301 -0.00300 1.43159 A25 2.12624 0.00001 0.00000 0.00015 0.00015 2.12640 A26 2.14652 0.00002 0.00000 0.00011 0.00011 2.14664 A27 1.94794 -0.00001 0.00000 -0.00004 -0.00004 1.94789 A28 2.24663 0.00001 0.00000 0.00046 0.00046 2.24709 A29 2.12795 -0.00038 0.00000 0.00034 0.00034 2.12828 D1 -0.02046 -0.00002 0.00000 -0.00014 -0.00014 -0.02059 D2 3.13276 0.00000 0.00000 -0.00025 -0.00025 3.13251 D3 3.12317 -0.00001 0.00000 -0.00003 -0.00003 3.12315 D4 -0.00679 0.00000 0.00000 -0.00014 -0.00014 -0.00693 D5 -0.00489 -0.00001 0.00000 -0.00003 -0.00003 -0.00492 D6 3.13755 0.00001 0.00000 0.00012 0.00012 3.13767 D7 3.13475 -0.00002 0.00000 -0.00014 -0.00014 3.13461 D8 -0.00601 0.00000 0.00000 0.00001 0.00001 -0.00599 D9 0.02966 0.00005 0.00000 0.00009 0.00009 0.02975 D10 3.03860 -0.00002 0.00000 0.00093 0.00093 3.03953 D11 -3.12308 0.00003 0.00000 0.00020 0.00020 -3.12289 D12 -0.11415 -0.00004 0.00000 0.00104 0.00104 -0.11311 D13 -0.01422 -0.00004 0.00000 0.00011 0.00011 -0.01410 D14 3.00403 -0.00009 0.00000 0.00020 0.00020 3.00423 D15 -3.02260 0.00000 0.00000 -0.00071 -0.00071 -3.02331 D16 -0.00435 -0.00005 0.00000 -0.00063 -0.00063 -0.00498 D17 -0.10136 -0.00008 0.00000 0.00074 0.00074 -0.10062 D18 -1.92501 -0.00020 0.00000 -0.00250 -0.00250 -1.92752 D19 2.88283 0.00002 0.00000 0.00129 0.00129 2.88412 D20 2.90393 -0.00013 0.00000 0.00157 0.00157 2.90550 D21 1.08028 -0.00025 0.00000 -0.00167 -0.00167 1.07861 D22 -0.39507 -0.00003 0.00000 0.00212 0.00212 -0.39295 D23 -0.00997 0.00001 0.00000 -0.00028 -0.00028 -0.01025 D24 -3.13203 -0.00001 0.00000 -0.00041 -0.00041 -3.13245 D25 -3.02965 0.00007 0.00000 -0.00038 -0.00038 -3.03002 D26 0.13147 0.00005 0.00000 -0.00051 -0.00051 0.13097 D27 -3.04845 0.00007 0.00000 -0.00015 -0.00015 -3.04861 D28 0.49699 0.00000 0.00000 -0.00084 -0.00084 0.49615 D29 -0.03385 0.00001 0.00000 -0.00005 -0.00005 -0.03390 D30 -2.77159 -0.00005 0.00000 -0.00074 -0.00074 -2.77233 D31 0.02015 0.00002 0.00000 0.00025 0.00025 0.02039 D32 -3.12232 0.00000 0.00000 0.00009 0.00009 -3.12223 D33 3.14136 0.00003 0.00000 0.00038 0.00038 -3.14144 D34 -0.00111 0.00001 0.00000 0.00022 0.00022 -0.00088 D35 -0.99099 0.00003 0.00000 0.00516 0.00516 -0.98582 D36 3.13002 0.00002 0.00000 0.00503 0.00503 3.13506 D37 1.16611 0.00003 0.00000 0.00559 0.00560 1.17170 D38 -1.81812 0.00002 0.00000 -0.00600 -0.00600 -1.82412 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.012482 0.001800 NO RMS Displacement 0.002199 0.001200 NO Predicted change in Energy=-4.711076D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.004798 0.327557 -0.585769 2 6 0 -2.108143 1.226668 -0.115241 3 6 0 -0.870610 0.807250 0.533178 4 6 0 -0.595825 -0.622531 0.633152 5 6 0 -1.593549 -1.541243 0.089742 6 6 0 -2.738740 -1.091570 -0.476258 7 1 0 -0.017139 2.780389 0.631857 8 1 0 -3.936274 0.636725 -1.054597 9 1 0 -2.285961 2.299703 -0.195696 10 6 0 0.074167 1.732534 0.893090 11 6 0 0.612038 -1.092836 1.082494 12 1 0 -1.384128 -2.606639 0.176650 13 1 0 -3.490428 -1.778657 -0.865272 14 1 0 0.850910 -2.148743 1.078581 15 16 0 1.979875 -0.203926 -0.605966 16 8 0 3.241578 -0.721932 -0.183377 17 8 0 1.482286 1.159738 -0.523628 18 1 0 0.895197 1.528962 1.570836 19 1 0 1.237666 -0.544229 1.778943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354174 0.000000 3 C 2.457012 1.458714 0.000000 4 C 2.862094 2.503344 1.459375 0.000000 5 C 2.437284 2.822792 2.496937 1.461088 0.000000 6 C 1.447999 2.429447 2.848577 2.458225 1.354262 7 H 4.052790 2.710074 2.152076 3.451774 4.632004 8 H 1.087672 2.138337 3.456646 3.948774 3.397266 9 H 2.135004 1.090640 2.182176 3.476061 3.913282 10 C 3.693374 2.456646 1.370507 2.462273 3.760885 11 C 4.228725 3.770153 2.471906 1.371870 2.459926 12 H 3.437639 3.911986 3.470655 2.183231 1.089256 13 H 2.179472 3.391938 3.937769 3.458415 2.136953 14 H 4.875305 4.644847 3.463956 2.149598 2.705963 15 S 5.012968 4.358818 3.231932 2.888750 3.878374 16 O 6.346697 5.693962 4.445440 3.924572 4.911652 17 O 4.564023 3.614199 2.603306 2.972065 4.139116 18 H 4.615656 3.457498 2.171561 2.780525 4.220623 19 H 4.934610 4.233018 2.797008 2.163483 3.444301 6 7 8 9 10 6 C 0.000000 7 H 4.860772 0.000000 8 H 2.180726 4.774834 0.000000 9 H 3.432850 2.462409 2.495343 0.000000 10 C 4.214632 1.083781 4.591069 2.660327 0.000000 11 C 3.695595 3.949786 5.314666 4.641281 2.882342 12 H 2.134642 5.576374 4.306835 5.002413 4.633393 13 H 1.090163 5.923685 2.463472 4.304892 5.303456 14 H 4.052249 5.024880 5.935183 5.590386 3.962581 15 S 4.803131 3.798211 5.992393 4.963248 3.103025 16 O 5.998885 4.852845 7.357074 6.299533 4.149178 17 O 4.784109 2.491973 5.469576 3.950537 2.077976 18 H 4.925778 1.811108 5.570646 3.719468 1.083915 19 H 4.604054 3.734090 6.016082 4.939949 2.705941 11 12 13 14 15 11 C 0.000000 12 H 2.663987 0.000000 13 H 4.592861 2.491517 0.000000 14 H 1.082596 2.453271 4.771032 0.000000 15 S 2.347773 4.207378 5.698354 2.809729 0.000000 16 O 2.941850 5.007883 6.848472 3.056734 1.427868 17 O 2.900181 4.784591 5.786085 3.729847 1.453944 18 H 2.681881 4.923644 6.009050 3.710767 2.986284 19 H 1.085090 3.700632 5.556128 1.792917 2.520807 16 17 18 19 16 O 0.000000 17 O 2.598377 0.000000 18 H 3.694495 2.206305 0.000000 19 H 2.810328 2.874922 2.111567 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 -3.010468 0.270234 -0.593375 2 6 0 -2.130702 1.196799 -0.144735 3 6 0 -0.885558 0.816004 0.512880 4 6 0 -0.584191 -0.605637 0.646632 5 6 0 -1.564644 -1.555406 0.125643 6 6 0 -2.718024 -1.140694 -0.450337 7 1 0 -0.068981 2.806478 0.564305 8 1 0 -3.947551 0.550790 -1.068975 9 1 0 -2.328476 2.264125 -0.250551 10 6 0 0.041831 1.767001 0.850291 11 6 0 0.632232 -1.042573 1.106447 12 1 0 -1.335415 -2.614354 0.237714 13 1 0 -3.456795 -1.850698 -0.822586 14 1 0 0.890727 -2.093645 1.127484 15 16 0 1.983238 -0.168681 -0.603269 16 8 0 3.254380 -0.652930 -0.169092 17 8 0 1.460341 1.187052 -0.553088 18 1 0 0.866525 1.594896 1.532296 19 1 0 1.247550 -0.466036 1.789389 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0108639 0.6910396 0.5920092 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 337.3198761293 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 0.000862 0.000015 -0.000274 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) = -0.372743759243E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-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 0.000000450 0.000001481 -0.000001757 2 6 0.000000581 0.000001816 -0.000007726 3 6 -0.000020728 -0.000010431 0.000049440 4 6 -0.000017115 0.000001667 -0.000015486 5 6 0.000002624 0.000001141 0.000000545 6 6 0.000002021 -0.000000403 -0.000005822 7 1 0.000037779 -0.000004795 -0.000041716 8 1 -0.000000628 -0.000000352 0.000000708 9 1 -0.000002413 0.000000152 0.000006085 10 6 -0.000008833 0.000015407 0.000029345 11 6 -0.000000132 -0.000016339 0.000008001 12 1 -0.000003852 -0.000000363 0.000007805 13 1 -0.000000367 0.000000123 0.000000193 14 1 -0.000006884 -0.000015074 0.000004355 15 16 0.000066755 0.000031420 -0.000070509 16 8 0.000006136 -0.000004247 0.000018009 17 8 -0.000028811 0.000008402 -0.000027565 18 1 -0.000014624 -0.000008895 0.000016369 19 1 -0.000011958 -0.000000709 0.000029726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070509 RMS 0.000019995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225566 RMS 0.000046570 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 --- -0.09099 0.00610 0.00758 0.00900 0.01119 Eigenvalues --- 0.01635 0.01933 0.02251 0.02277 0.02428 Eigenvalues --- 0.02557 0.02781 0.03044 0.03263 0.04372 Eigenvalues --- 0.04969 0.06463 0.07061 0.07896 0.08488 Eigenvalues --- 0.10279 0.10725 0.10945 0.11131 0.11212 Eigenvalues --- 0.11373 0.14204 0.14852 0.15038 0.16487 Eigenvalues --- 0.20095 0.23829 0.25829 0.26252 0.26374 Eigenvalues --- 0.26658 0.27400 0.27500 0.27974 0.28062 Eigenvalues --- 0.29311 0.40581 0.41617 0.42497 0.45522 Eigenvalues --- 0.49686 0.62006 0.63705 0.66888 0.70765 Eigenvalues --- 0.87040 Eigenvectors required to have negative eigenvalues: R14 D28 D30 R19 D22 1 0.73677 -0.27836 -0.23508 -0.21674 0.16981 A28 R9 R7 D19 R6 1 0.15922 -0.15615 -0.14012 0.13748 0.13668 RFO step: Lambda0=2.035481119D-07 Lambda=-9.15830424D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00117172 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R2 2.73632 -0.00001 0.00000 0.00000 0.00000 2.73632 R3 2.05540 0.00000 0.00000 -0.00001 -0.00001 2.05540 R4 2.75657 0.00001 0.00000 -0.00001 -0.00001 2.75656 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75782 0.00003 0.00000 0.00000 0.00000 2.75782 R7 2.58988 0.00005 0.00000 0.00007 0.00007 2.58996 R8 2.76106 0.00000 0.00000 0.00003 0.00003 2.76108 R9 2.59246 0.00001 0.00000 -0.00002 -0.00002 2.59244 R10 2.55918 0.00000 0.00000 0.00000 0.00000 2.55918 R11 2.05840 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R14 3.92681 0.00007 0.00000 -0.00116 -0.00116 3.92565 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 2.04581 0.00001 0.00000 0.00000 0.00000 2.04581 R17 2.05052 0.00001 0.00000 -0.00002 -0.00002 2.05050 R18 2.69828 0.00001 0.00000 0.00002 0.00002 2.69830 R19 2.74756 0.00000 0.00000 0.00001 0.00001 2.74756 A1 2.09760 0.00000 0.00000 -0.00002 -0.00002 2.09759 A2 2.12715 0.00000 0.00000 0.00001 0.00001 2.12717 A3 2.05843 0.00000 0.00000 0.00001 0.00001 2.05843 A4 2.12385 0.00002 0.00000 0.00001 0.00001 2.12386 A5 2.11724 -0.00001 0.00000 0.00001 0.00001 2.11724 A6 2.04204 -0.00001 0.00000 -0.00002 -0.00002 2.04202 A7 2.06223 -0.00002 0.00000 0.00003 0.00003 2.06225 A8 2.10302 -0.00009 0.00000 -0.00004 -0.00004 2.10298 A9 2.11024 0.00011 0.00000 -0.00009 -0.00009 2.11015 A10 2.05102 -0.00001 0.00000 -0.00005 -0.00005 2.05098 A11 2.12244 0.00005 0.00000 0.00008 0.00008 2.12252 A12 2.10306 -0.00004 0.00000 -0.00004 -0.00004 2.10302 A13 2.12245 0.00001 0.00000 0.00003 0.00003 2.12248 A14 2.04210 -0.00001 0.00000 -0.00002 -0.00002 2.04208 A15 2.11846 -0.00001 0.00000 -0.00001 -0.00001 2.11845 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05332 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.13103 -0.00002 0.00000 0.00018 0.00018 2.13121 A20 1.67297 0.00019 0.00000 0.00005 0.00005 1.67302 A21 2.16467 0.00001 0.00000 -0.00029 -0.00029 2.16438 A22 1.73075 -0.00017 0.00000 -0.00186 -0.00186 1.72888 A23 1.97808 0.00001 0.00000 0.00016 0.00016 1.97824 A24 1.43159 0.00000 0.00000 0.00146 0.00146 1.43305 A25 2.12640 -0.00001 0.00000 -0.00004 -0.00004 2.12636 A26 2.14664 -0.00001 0.00000 -0.00003 -0.00003 2.14661 A27 1.94789 0.00001 0.00000 0.00006 0.00006 1.94796 A28 2.24709 -0.00001 0.00000 -0.00018 -0.00018 2.24691 A29 2.12828 0.00023 0.00000 -0.00002 -0.00002 2.12827 D1 -0.02059 0.00001 0.00000 0.00015 0.00015 -0.02045 D2 3.13251 0.00000 0.00000 0.00028 0.00028 3.13279 D3 3.12315 0.00001 0.00000 0.00002 0.00002 3.12317 D4 -0.00693 0.00000 0.00000 0.00016 0.00016 -0.00677 D5 -0.00492 0.00001 0.00000 0.00006 0.00006 -0.00486 D6 3.13767 0.00000 0.00000 -0.00009 -0.00009 3.13758 D7 3.13461 0.00001 0.00000 0.00018 0.00018 3.13479 D8 -0.00599 0.00000 0.00000 0.00003 0.00003 -0.00596 D9 0.02975 -0.00002 0.00000 -0.00016 -0.00016 0.02959 D10 3.03953 0.00000 0.00000 -0.00099 -0.00099 3.03854 D11 -3.12289 -0.00001 0.00000 -0.00028 -0.00028 -3.12317 D12 -0.11311 0.00000 0.00000 -0.00111 -0.00111 -0.11422 D13 -0.01410 0.00002 0.00000 -0.00003 -0.00003 -0.01413 D14 3.00423 0.00004 0.00000 -0.00008 -0.00008 3.00416 D15 -3.02331 0.00001 0.00000 0.00080 0.00080 -3.02251 D16 -0.00498 0.00003 0.00000 0.00075 0.00075 -0.00422 D17 -0.10062 0.00002 0.00000 -0.00101 -0.00101 -0.10164 D18 -1.92752 0.00011 0.00000 0.00116 0.00116 -1.92636 D19 2.88412 -0.00002 0.00000 -0.00063 -0.00063 2.88349 D20 2.90550 0.00003 0.00000 -0.00186 -0.00186 2.90364 D21 1.07861 0.00012 0.00000 0.00032 0.00032 1.07892 D22 -0.39295 -0.00001 0.00000 -0.00147 -0.00147 -0.39442 D23 -0.01025 0.00000 0.00000 0.00023 0.00023 -0.01002 D24 -3.13245 0.00001 0.00000 0.00037 0.00037 -3.13207 D25 -3.03002 -0.00003 0.00000 0.00027 0.00027 -3.02975 D26 0.13097 -0.00002 0.00000 0.00041 0.00041 0.13138 D27 -3.04861 -0.00002 0.00000 0.00033 0.00033 -3.04828 D28 0.49615 0.00001 0.00000 0.00033 0.00033 0.49649 D29 -0.03390 0.00000 0.00000 0.00028 0.00028 -0.03362 D30 -2.77233 0.00004 0.00000 0.00028 0.00028 -2.77204 D31 0.02039 -0.00001 0.00000 -0.00025 -0.00025 0.02014 D32 -3.12223 0.00000 0.00000 -0.00010 -0.00010 -3.12233 D33 -3.14144 -0.00002 0.00000 -0.00040 -0.00040 3.14134 D34 -0.00088 -0.00001 0.00000 -0.00024 -0.00024 -0.00113 D35 -0.98582 -0.00002 0.00000 -0.00284 -0.00284 -0.98867 D36 3.13506 -0.00001 0.00000 -0.00261 -0.00261 3.13244 D37 1.17170 -0.00003 0.00000 -0.00310 -0.00310 1.16860 D38 -1.82412 0.00003 0.00000 0.00390 0.00390 -1.82023 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.005777 0.001800 NO RMS Displacement 0.001172 0.001200 YES Predicted change in Energy=-3.561423D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.004861 0.327704 -0.585622 2 6 0 -2.108164 1.226642 -0.114838 3 6 0 -0.870667 0.807001 0.533490 4 6 0 -0.596009 -0.622816 0.633296 5 6 0 -1.593896 -1.541333 0.089818 6 6 0 -2.738946 -1.091464 -0.476305 7 1 0 -0.015628 2.779715 0.630075 8 1 0 -3.936302 0.637034 -1.054405 9 1 0 -2.285973 2.299707 -0.194898 10 6 0 0.074651 1.732097 0.892611 11 6 0 0.611811 -1.093383 1.082452 12 1 0 -1.384757 -2.606768 0.176909 13 1 0 -3.490692 -1.778418 -0.865439 14 1 0 0.850575 -2.149312 1.078085 15 16 0 1.980764 -0.203269 -0.606156 16 8 0 3.242583 -0.718875 -0.180954 17 8 0 1.480846 1.159632 -0.525254 18 1 0 0.895351 1.528418 1.570724 19 1 0 1.237437 -0.545092 1.779132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354176 0.000000 3 C 2.457014 1.458707 0.000000 4 C 2.862134 2.503360 1.459375 0.000000 5 C 2.437281 2.822772 2.496913 1.461102 0.000000 6 C 1.447997 2.429436 2.848564 2.458256 1.354260 7 H 4.052875 2.710285 2.152214 3.451677 4.631875 8 H 1.087670 2.138343 3.456648 3.948811 3.397263 9 H 2.135008 1.090639 2.182158 3.476064 3.913262 10 C 3.693356 2.456648 1.370546 2.462243 3.760833 11 C 4.228744 3.770184 2.471955 1.371862 2.459903 12 H 3.437632 3.911965 3.470628 2.183226 1.089255 13 H 2.179467 3.391927 3.937756 3.458440 2.136952 14 H 4.875234 4.644811 3.463963 2.149566 2.705872 15 S 5.013862 4.359515 3.232662 2.889987 3.879818 16 O 6.347412 5.693848 4.444947 3.925178 4.913377 17 O 4.562599 3.613021 2.602864 2.971983 4.138545 18 H 4.615538 3.457353 2.171432 2.780420 4.220522 19 H 4.934666 4.233109 2.797120 2.163448 3.444230 6 7 8 9 10 6 C 0.000000 7 H 4.860717 0.000000 8 H 2.180726 4.774960 0.000000 9 H 3.432843 2.462815 2.495359 0.000000 10 C 4.214588 1.083780 4.591053 2.660339 0.000000 11 C 3.695579 3.949584 5.314681 4.641318 2.882346 12 H 2.134635 5.576206 4.306828 5.002392 4.633341 13 H 1.090162 5.923615 2.463470 4.304889 5.303406 14 H 4.052139 5.024572 5.935101 5.590365 3.962549 15 S 4.804312 3.796320 5.993221 4.963775 3.102453 16 O 6.000395 4.849107 7.357838 6.298965 4.146758 17 O 4.782935 2.489757 5.467961 3.949409 2.077364 18 H 4.925670 1.811200 5.570523 3.719292 1.083915 19 H 4.604036 3.734280 6.016139 4.940050 2.706212 11 12 13 14 15 11 C 0.000000 12 H 2.663949 0.000000 13 H 4.592830 2.491509 0.000000 14 H 1.082595 2.453180 4.770896 0.000000 15 S 2.348986 4.209124 5.699575 2.810886 0.000000 16 O 2.942348 5.010437 6.850411 3.058272 1.427877 17 O 2.901037 4.784399 5.784812 3.730555 1.453947 18 H 2.681911 4.923553 6.008945 3.710849 2.985912 19 H 1.085078 3.700477 5.556083 1.792945 2.521702 16 17 18 19 16 O 0.000000 17 O 2.598278 0.000000 18 H 3.691640 2.207245 0.000000 19 H 2.809403 2.876721 2.111848 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 -3.010548 0.271682 -0.592883 2 6 0 -2.130361 1.197417 -0.143354 3 6 0 -0.885348 0.815441 0.513810 4 6 0 -0.584631 -0.606454 0.646317 5 6 0 -1.565641 -1.555277 0.124615 6 6 0 -2.718766 -1.139509 -0.451108 7 1 0 -0.066444 2.805125 0.564575 8 1 0 -3.947525 0.553107 -1.068171 9 1 0 -2.327732 2.264935 -0.247970 10 6 0 0.042964 1.765642 0.851078 11 6 0 0.631621 -1.044455 1.105547 12 1 0 -1.337083 -2.614435 0.236068 13 1 0 -3.457888 -1.848830 -0.823957 14 1 0 0.889615 -2.095673 1.125332 15 16 0 1.983935 -0.168579 -0.603787 16 8 0 3.254995 -0.651166 -0.167497 17 8 0 1.459234 1.186474 -0.553978 18 1 0 0.867311 1.592617 1.533270 19 1 0 1.247204 -0.468967 1.789114 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114073 0.6908598 0.5919457 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 337.3170801700 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 -0.000343 -0.000001 0.000084 Ang= -0.04 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) = -0.372778455073E-02 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000946 -0.000003752 -0.000000864 2 6 0.000003908 0.000001121 0.000003619 3 6 -0.000011967 -0.000011938 -0.000000912 4 6 -0.000005048 0.000003849 -0.000003855 5 6 0.000002345 0.000000424 0.000001556 6 6 -0.000001810 0.000002581 -0.000000767 7 1 -0.000003198 0.000002179 0.000003853 8 1 0.000000100 0.000000009 0.000000000 9 1 -0.000000117 -0.000000083 0.000000043 10 6 0.000023332 0.000000875 -0.000018295 11 6 0.000008843 0.000004319 -0.000001490 12 1 0.000000020 0.000000055 -0.000000171 13 1 0.000000071 0.000000008 -0.000000028 14 1 0.000000415 0.000001379 -0.000001069 15 16 -0.000002661 -0.000015876 0.000005397 16 8 -0.000000772 -0.000000159 0.000000770 17 8 -0.000010254 0.000016276 0.000009269 18 1 -0.000001700 -0.000000274 0.000004284 19 1 -0.000000562 -0.000000994 -0.000001342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023332 RMS 0.000006195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031732 RMS 0.000006591 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 --- -0.08643 0.00540 0.00741 0.00885 0.01116 Eigenvalues --- 0.01651 0.01883 0.02244 0.02280 0.02438 Eigenvalues --- 0.02585 0.02776 0.03045 0.03251 0.04349 Eigenvalues --- 0.04969 0.06457 0.07051 0.07894 0.08489 Eigenvalues --- 0.10281 0.10725 0.10945 0.11137 0.11212 Eigenvalues --- 0.11437 0.14204 0.14852 0.15038 0.16487 Eigenvalues --- 0.20105 0.23860 0.25833 0.26252 0.26374 Eigenvalues --- 0.26660 0.27400 0.27499 0.27978 0.28062 Eigenvalues --- 0.29307 0.40582 0.41619 0.42507 0.45522 Eigenvalues --- 0.49699 0.62052 0.63705 0.66892 0.70770 Eigenvalues --- 0.87298 Eigenvectors required to have negative eigenvalues: R14 D28 D30 R19 A28 1 0.72596 -0.28549 -0.24249 -0.21635 0.16515 D22 R9 R7 R6 D19 1 0.16388 -0.15567 -0.13876 0.13536 0.13022 RFO step: Lambda0=1.431938862D-08 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010730 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55902 0.00000 0.00000 -0.00001 -0.00001 2.55902 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75782 -0.00001 0.00000 0.00002 0.00002 2.75784 R7 2.58996 0.00001 0.00000 -0.00002 -0.00002 2.58994 R8 2.76108 0.00000 0.00000 0.00001 0.00001 2.76109 R9 2.59244 0.00000 0.00000 -0.00003 -0.00003 2.59241 R10 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R14 3.92565 -0.00002 0.00000 0.00025 0.00025 3.92590 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R17 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R18 2.69830 0.00000 0.00000 -0.00002 -0.00002 2.69828 R19 2.74756 0.00001 0.00000 -0.00002 -0.00002 2.74754 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A4 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A5 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A6 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A7 2.06225 0.00000 0.00000 -0.00001 -0.00001 2.06225 A8 2.10298 0.00001 0.00000 0.00000 0.00000 2.10298 A9 2.11015 -0.00002 0.00000 0.00001 0.00001 2.11016 A10 2.05098 0.00000 0.00000 0.00000 0.00000 2.05098 A11 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A12 2.10302 0.00001 0.00000 0.00000 0.00000 2.10302 A13 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A15 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.13121 0.00000 0.00000 0.00000 0.00000 2.13120 A20 1.67302 -0.00002 0.00000 0.00006 0.00006 1.67308 A21 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A22 1.72888 0.00002 0.00000 0.00009 0.00009 1.72898 A23 1.97824 0.00000 0.00000 0.00000 0.00000 1.97823 A24 1.43305 0.00000 0.00000 -0.00013 -0.00013 1.43292 A25 2.12636 0.00000 0.00000 0.00002 0.00002 2.12638 A26 2.14661 0.00000 0.00000 0.00003 0.00003 2.14664 A27 1.94796 0.00000 0.00000 0.00002 0.00002 1.94797 A28 2.24691 0.00000 0.00000 0.00005 0.00005 2.24696 A29 2.12827 -0.00003 0.00000 0.00000 0.00000 2.12826 D1 -0.02045 0.00000 0.00000 0.00001 0.00001 -0.02044 D2 3.13279 0.00000 0.00000 0.00000 0.00000 3.13280 D3 3.12317 0.00000 0.00000 0.00000 0.00000 3.12318 D4 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D5 -0.00486 0.00000 0.00000 0.00001 0.00001 -0.00485 D6 3.13758 0.00000 0.00000 0.00001 0.00001 3.13758 D7 3.13479 0.00000 0.00000 0.00001 0.00001 3.13480 D8 -0.00596 0.00000 0.00000 0.00001 0.00001 -0.00595 D9 0.02959 0.00000 0.00000 -0.00003 -0.00003 0.02956 D10 3.03854 0.00000 0.00000 0.00000 0.00000 3.03854 D11 -3.12317 0.00000 0.00000 -0.00002 -0.00002 -3.12319 D12 -0.11422 0.00000 0.00000 0.00000 0.00000 -0.11422 D13 -0.01413 0.00000 0.00000 0.00003 0.00003 -0.01410 D14 3.00416 0.00000 0.00000 0.00007 0.00007 3.00423 D15 -3.02251 0.00000 0.00000 0.00001 0.00001 -3.02251 D16 -0.00422 0.00000 0.00000 0.00005 0.00005 -0.00418 D17 -0.10164 0.00000 0.00000 0.00008 0.00008 -0.10156 D18 -1.92636 -0.00001 0.00000 -0.00008 -0.00008 -1.92643 D19 2.88349 0.00000 0.00000 0.00004 0.00004 2.88353 D20 2.90364 0.00000 0.00000 0.00010 0.00010 2.90374 D21 1.07892 -0.00002 0.00000 -0.00005 -0.00005 1.07887 D22 -0.39442 0.00000 0.00000 0.00007 0.00007 -0.39435 D23 -0.01002 0.00000 0.00000 -0.00002 -0.00002 -0.01003 D24 -3.13207 0.00000 0.00000 -0.00002 -0.00002 -3.13209 D25 -3.02975 0.00000 0.00000 -0.00006 -0.00006 -3.02981 D26 0.13138 0.00000 0.00000 -0.00006 -0.00006 0.13132 D27 -3.04828 0.00000 0.00000 -0.00001 -0.00001 -3.04828 D28 0.49649 0.00000 0.00000 -0.00020 -0.00020 0.49628 D29 -0.03362 0.00000 0.00000 0.00004 0.00004 -0.03358 D30 -2.77204 0.00000 0.00000 -0.00016 -0.00016 -2.77220 D31 0.02014 0.00000 0.00000 0.00000 0.00000 0.02013 D32 -3.12233 0.00000 0.00000 0.00000 0.00000 -3.12233 D33 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D34 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00112 D35 -0.98867 0.00000 0.00000 0.00029 0.00029 -0.98838 D36 3.13244 0.00000 0.00000 0.00025 0.00025 3.13270 D37 1.16860 0.00000 0.00000 0.00028 0.00028 1.16888 D38 -1.82023 0.00000 0.00000 -0.00026 -0.00026 -1.82049 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000548 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy= 2.268191D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3719 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0902 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0838 -DE/DX = 0.0 ! ! R14 R(10,17) 2.0774 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0826 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0851 -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) 120.1828 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8776 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.9395 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6885 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3091 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9992 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1584 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4921 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.9027 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5123 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.6114 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4942 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6094 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0024 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3785 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8243 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6462 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5295 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.1091 -DE/DX = 0.0 ! ! A20 A(3,10,17) 95.8569 -DE/DX = 0.0 ! ! A21 A(3,10,18) 124.0099 -DE/DX = 0.0 ! ! A22 A(7,10,17) 99.0576 -DE/DX = 0.0 ! ! A23 A(7,10,18) 113.3446 -DE/DX = 0.0 ! ! A24 A(17,10,18) 82.1075 -DE/DX = 0.0 ! ! A25 A(4,11,14) 121.8312 -DE/DX = 0.0 ! ! A26 A(4,11,19) 122.9916 -DE/DX = 0.0 ! ! A27 A(14,11,19) 111.6098 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7384 -DE/DX = 0.0 ! ! A29 A(10,17,15) 121.9407 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1714 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.4959 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.9446 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.3881 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2784 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7699 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.61 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3417 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.6953 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.0954 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.9445 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.5444 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8096 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 172.1255 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -173.1772 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.242 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -5.8233 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) -110.3721 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) 165.2119 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 166.3664 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) 61.8177 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) -22.5984 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.5739 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.4547 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.5919 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 7.5273 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -174.6535 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 28.4465 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -1.9263 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -158.8263 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1538 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.8964 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.9857 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.0645 -DE/DX = 0.0 ! ! D35 D(3,10,17,15) -56.6465 -DE/DX = 0.0 ! ! D36 D(7,10,17,15) 179.4758 -DE/DX = 0.0 ! ! D37 D(18,10,17,15) 66.956 -DE/DX = 0.0 ! ! D38 D(16,15,17,10) -104.2913 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.004861 0.327704 -0.585622 2 6 0 -2.108164 1.226642 -0.114838 3 6 0 -0.870667 0.807001 0.533490 4 6 0 -0.596009 -0.622816 0.633296 5 6 0 -1.593896 -1.541333 0.089818 6 6 0 -2.738946 -1.091464 -0.476305 7 1 0 -0.015628 2.779715 0.630075 8 1 0 -3.936302 0.637034 -1.054405 9 1 0 -2.285973 2.299707 -0.194898 10 6 0 0.074651 1.732097 0.892611 11 6 0 0.611811 -1.093383 1.082452 12 1 0 -1.384757 -2.606768 0.176909 13 1 0 -3.490692 -1.778418 -0.865439 14 1 0 0.850575 -2.149312 1.078085 15 16 0 1.980764 -0.203269 -0.606156 16 8 0 3.242583 -0.718875 -0.180954 17 8 0 1.480846 1.159632 -0.525254 18 1 0 0.895351 1.528418 1.570724 19 1 0 1.237437 -0.545092 1.779132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354176 0.000000 3 C 2.457014 1.458707 0.000000 4 C 2.862134 2.503360 1.459375 0.000000 5 C 2.437281 2.822772 2.496913 1.461102 0.000000 6 C 1.447997 2.429436 2.848564 2.458256 1.354260 7 H 4.052875 2.710285 2.152214 3.451677 4.631875 8 H 1.087670 2.138343 3.456648 3.948811 3.397263 9 H 2.135008 1.090639 2.182158 3.476064 3.913262 10 C 3.693356 2.456648 1.370546 2.462243 3.760833 11 C 4.228744 3.770184 2.471955 1.371862 2.459903 12 H 3.437632 3.911965 3.470628 2.183226 1.089255 13 H 2.179467 3.391927 3.937756 3.458440 2.136952 14 H 4.875234 4.644811 3.463963 2.149566 2.705872 15 S 5.013862 4.359515 3.232662 2.889987 3.879818 16 O 6.347412 5.693848 4.444947 3.925178 4.913377 17 O 4.562599 3.613021 2.602864 2.971983 4.138545 18 H 4.615538 3.457353 2.171432 2.780420 4.220522 19 H 4.934666 4.233109 2.797120 2.163448 3.444230 6 7 8 9 10 6 C 0.000000 7 H 4.860717 0.000000 8 H 2.180726 4.774960 0.000000 9 H 3.432843 2.462815 2.495359 0.000000 10 C 4.214588 1.083780 4.591053 2.660339 0.000000 11 C 3.695579 3.949584 5.314681 4.641318 2.882346 12 H 2.134635 5.576206 4.306828 5.002392 4.633341 13 H 1.090162 5.923615 2.463470 4.304889 5.303406 14 H 4.052139 5.024572 5.935101 5.590365 3.962549 15 S 4.804312 3.796320 5.993221 4.963775 3.102453 16 O 6.000395 4.849107 7.357838 6.298965 4.146758 17 O 4.782935 2.489757 5.467961 3.949409 2.077364 18 H 4.925670 1.811200 5.570523 3.719292 1.083915 19 H 4.604036 3.734280 6.016139 4.940050 2.706212 11 12 13 14 15 11 C 0.000000 12 H 2.663949 0.000000 13 H 4.592830 2.491509 0.000000 14 H 1.082595 2.453180 4.770896 0.000000 15 S 2.348986 4.209124 5.699575 2.810886 0.000000 16 O 2.942348 5.010437 6.850411 3.058272 1.427877 17 O 2.901037 4.784399 5.784812 3.730555 1.453947 18 H 2.681911 4.923553 6.008945 3.710849 2.985912 19 H 1.085078 3.700477 5.556083 1.792945 2.521702 16 17 18 19 16 O 0.000000 17 O 2.598278 0.000000 18 H 3.691640 2.207245 0.000000 19 H 2.809403 2.876721 2.111848 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 -3.010548 0.271682 -0.592883 2 6 0 -2.130361 1.197417 -0.143354 3 6 0 -0.885348 0.815441 0.513810 4 6 0 -0.584631 -0.606454 0.646317 5 6 0 -1.565641 -1.555277 0.124615 6 6 0 -2.718766 -1.139509 -0.451108 7 1 0 -0.066444 2.805125 0.564575 8 1 0 -3.947525 0.553107 -1.068171 9 1 0 -2.327732 2.264935 -0.247970 10 6 0 0.042964 1.765642 0.851078 11 6 0 0.631621 -1.044455 1.105547 12 1 0 -1.337083 -2.614435 0.236068 13 1 0 -3.457888 -1.848830 -0.823957 14 1 0 0.889615 -2.095673 1.125332 15 16 0 1.983935 -0.168579 -0.603787 16 8 0 3.254995 -0.651166 -0.167497 17 8 0 1.459234 1.186474 -0.553978 18 1 0 0.867311 1.592617 1.533270 19 1 0 1.247204 -0.468967 1.789114 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114073 0.6908598 0.5919457 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56142 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34387 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221153 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069762 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142586 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795467 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259807 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055091 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 0.852235 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845513 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856680 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.089099 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543489 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839412 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 0.858728 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823307 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801839 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633197 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638812 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852410 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 0.821414 Mulliken charges: 1 1 C -0.221153 2 C -0.069762 3 C -0.142586 4 C 0.204533 5 C -0.259807 6 C -0.055091 7 H 0.147765 8 H 0.154487 9 H 0.143320 10 C -0.089099 11 C -0.543489 12 H 0.160588 13 H 0.141272 14 H 0.176693 15 S 1.198161 16 O -0.633197 17 O -0.638812 18 H 0.147590 19 H 0.178586 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066665 2 C 0.073558 3 C -0.142586 4 C 0.204533 5 C -0.099219 6 C 0.086180 10 C 0.206257 11 C -0.188210 15 S 1.198161 16 O -0.633197 17 O -0.638812 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8207 Y= 0.5585 Z= -0.3802 Tot= 2.9004 N-N= 3.373170801700D+02 E-N=-6.031509512782D+02 KE=-3.430472926764D+01 1|1| IMPERIAL COLLEGE-CHWS-109|FTS|RPM6|ZDO|C8H8O2S1|DK1814|07-Feb-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-3.0048609386,0.3277035157,-0. 5856216197|C,-2.1081642547,1.2266419039,-0.1148384563|C,-0.8706674205, 0.8070006687,0.5334903714|C,-0.5960093366,-0.6228160399,0.6332957369|C ,-1.5938955763,-1.5413329988,0.089818427|C,-2.7389461109,-1.0914636454 ,-0.4763052044|H,-0.0156277545,2.7797153407,0.6300751265|H,-3.93630164 21,0.6370341442,-1.0544049059|H,-2.2859732597,2.2997066738,-0.19489836 22|C,0.0746505139,1.732096736,0.8926106692|C,0.6118111802,-1.093383087 6,1.0824520482|H,-1.384756503,-2.6067682267,0.1769087535|H,-3.49069190 79,-1.7784176303,-0.86543927|H,0.8505748864,-2.1493117937,1.0780847115 |S,1.9807640341,-0.2032688338,-0.6061564752|O,3.2425826596,-0.71887505 29,-0.1809539771|O,1.4808456705,1.1596316736,-0.5252536849|H,0.8953505 265,1.5284184953,1.5707241735|H,1.2374372337,-0.5450918428,1.779131937 7||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=5.107e-009|RM SF=6.195e-006|Dipole=-1.1054672,0.2433098,-0.1445904|PG=C01 [X(C8H8O2S 1)]||@ At the touch of love, everyone becomves a poet. -- Plato Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 07 16:22:04 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,-3.0048609386,0.3277035157,-0.5856216197 C,0,-2.1081642547,1.2266419039,-0.1148384563 C,0,-0.8706674205,0.8070006687,0.5334903714 C,0,-0.5960093366,-0.6228160399,0.6332957369 C,0,-1.5938955763,-1.5413329988,0.089818427 C,0,-2.7389461109,-1.0914636454,-0.4763052044 H,0,-0.0156277545,2.7797153407,0.6300751265 H,0,-3.9363016421,0.6370341442,-1.0544049059 H,0,-2.2859732597,2.2997066738,-0.1948983622 C,0,0.0746505139,1.732096736,0.8926106692 C,0,0.6118111802,-1.0933830876,1.0824520482 H,0,-1.384756503,-2.6067682267,0.1769087535 H,0,-3.4906919079,-1.7784176303,-0.86543927 H,0,0.8505748864,-2.1493117937,1.0780847115 S,0,1.9807640341,-0.2032688338,-0.6061564752 O,0,3.2425826596,-0.7188750529,-0.1809539771 O,0,1.4808456705,1.1596316736,-0.5252536849 H,0,0.8953505265,1.5284184953,1.5707241735 H,0,1.2374372337,-0.5450918428,1.7791319377 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4587 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3705 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4611 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3719 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3543 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0838 calculate D2E/DX2 analytically ! ! R14 R(10,17) 2.0774 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0826 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0851 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) 120.1828 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8776 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.9395 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6885 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3091 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9992 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.1584 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4921 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.9027 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5123 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.6114 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4942 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6094 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0024 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3785 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8243 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6462 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.5295 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.1091 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 95.8569 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 124.0099 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 99.0576 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 113.3446 calculate D2E/DX2 analytically ! ! A24 A(17,10,18) 82.1075 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 121.8312 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 122.9916 calculate D2E/DX2 analytically ! ! A27 A(14,11,19) 111.6098 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.7384 calculate D2E/DX2 analytically ! ! A29 A(10,17,15) 121.9407 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1714 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.4959 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.9446 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.3881 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2784 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7699 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.61 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3417 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.6953 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 174.0954 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.9445 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.5444 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8096 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.1255 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -173.1772 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.242 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -5.8233 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) -110.3721 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) 165.2119 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 166.3664 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) 61.8177 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) -22.5984 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.5739 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.4547 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -173.5919 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 7.5273 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -174.6535 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 28.4465 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -1.9263 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -158.8263 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1538 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.8964 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.9857 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.0645 calculate D2E/DX2 analytically ! ! D35 D(3,10,17,15) -56.6465 calculate D2E/DX2 analytically ! ! D36 D(7,10,17,15) 179.4758 calculate D2E/DX2 analytically ! ! D37 D(18,10,17,15) 66.956 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,10) -104.2913 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 -3.004861 0.327704 -0.585622 2 6 0 -2.108164 1.226642 -0.114838 3 6 0 -0.870667 0.807001 0.533490 4 6 0 -0.596009 -0.622816 0.633296 5 6 0 -1.593896 -1.541333 0.089818 6 6 0 -2.738946 -1.091464 -0.476305 7 1 0 -0.015628 2.779715 0.630075 8 1 0 -3.936302 0.637034 -1.054405 9 1 0 -2.285973 2.299707 -0.194898 10 6 0 0.074651 1.732097 0.892611 11 6 0 0.611811 -1.093383 1.082452 12 1 0 -1.384757 -2.606768 0.176909 13 1 0 -3.490692 -1.778418 -0.865439 14 1 0 0.850575 -2.149312 1.078085 15 16 0 1.980764 -0.203269 -0.606156 16 8 0 3.242583 -0.718875 -0.180954 17 8 0 1.480846 1.159632 -0.525254 18 1 0 0.895351 1.528418 1.570724 19 1 0 1.237437 -0.545092 1.779132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354176 0.000000 3 C 2.457014 1.458707 0.000000 4 C 2.862134 2.503360 1.459375 0.000000 5 C 2.437281 2.822772 2.496913 1.461102 0.000000 6 C 1.447997 2.429436 2.848564 2.458256 1.354260 7 H 4.052875 2.710285 2.152214 3.451677 4.631875 8 H 1.087670 2.138343 3.456648 3.948811 3.397263 9 H 2.135008 1.090639 2.182158 3.476064 3.913262 10 C 3.693356 2.456648 1.370546 2.462243 3.760833 11 C 4.228744 3.770184 2.471955 1.371862 2.459903 12 H 3.437632 3.911965 3.470628 2.183226 1.089255 13 H 2.179467 3.391927 3.937756 3.458440 2.136952 14 H 4.875234 4.644811 3.463963 2.149566 2.705872 15 S 5.013862 4.359515 3.232662 2.889987 3.879818 16 O 6.347412 5.693848 4.444947 3.925178 4.913377 17 O 4.562599 3.613021 2.602864 2.971983 4.138545 18 H 4.615538 3.457353 2.171432 2.780420 4.220522 19 H 4.934666 4.233109 2.797120 2.163448 3.444230 6 7 8 9 10 6 C 0.000000 7 H 4.860717 0.000000 8 H 2.180726 4.774960 0.000000 9 H 3.432843 2.462815 2.495359 0.000000 10 C 4.214588 1.083780 4.591053 2.660339 0.000000 11 C 3.695579 3.949584 5.314681 4.641318 2.882346 12 H 2.134635 5.576206 4.306828 5.002392 4.633341 13 H 1.090162 5.923615 2.463470 4.304889 5.303406 14 H 4.052139 5.024572 5.935101 5.590365 3.962549 15 S 4.804312 3.796320 5.993221 4.963775 3.102453 16 O 6.000395 4.849107 7.357838 6.298965 4.146758 17 O 4.782935 2.489757 5.467961 3.949409 2.077364 18 H 4.925670 1.811200 5.570523 3.719292 1.083915 19 H 4.604036 3.734280 6.016139 4.940050 2.706212 11 12 13 14 15 11 C 0.000000 12 H 2.663949 0.000000 13 H 4.592830 2.491509 0.000000 14 H 1.082595 2.453180 4.770896 0.000000 15 S 2.348986 4.209124 5.699575 2.810886 0.000000 16 O 2.942348 5.010437 6.850411 3.058272 1.427877 17 O 2.901037 4.784399 5.784812 3.730555 1.453947 18 H 2.681911 4.923553 6.008945 3.710849 2.985912 19 H 1.085078 3.700477 5.556083 1.792945 2.521702 16 17 18 19 16 O 0.000000 17 O 2.598278 0.000000 18 H 3.691640 2.207245 0.000000 19 H 2.809403 2.876721 2.111848 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 -3.010548 0.271682 -0.592883 2 6 0 -2.130361 1.197417 -0.143354 3 6 0 -0.885348 0.815441 0.513810 4 6 0 -0.584631 -0.606454 0.646317 5 6 0 -1.565641 -1.555277 0.124615 6 6 0 -2.718766 -1.139509 -0.451108 7 1 0 -0.066444 2.805125 0.564575 8 1 0 -3.947525 0.553107 -1.068171 9 1 0 -2.327732 2.264935 -0.247970 10 6 0 0.042964 1.765642 0.851078 11 6 0 0.631621 -1.044455 1.105547 12 1 0 -1.337083 -2.614435 0.236068 13 1 0 -3.457888 -1.848830 -0.823957 14 1 0 0.889615 -2.095673 1.125332 15 16 0 1.983935 -0.168579 -0.603787 16 8 0 3.254995 -0.651166 -0.167497 17 8 0 1.459234 1.186474 -0.553978 18 1 0 0.867311 1.592617 1.533270 19 1 0 1.247204 -0.468967 1.789114 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114073 0.6908598 0.5919457 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 337.3170801700 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) = -0.372778455431E-02 A.U. after 2 cycles NFock= 1 Conv=0.45D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.15D-05 Max=1.02D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.88D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56142 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34387 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221153 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069762 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142586 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795467 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259807 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055091 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 0.852235 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845513 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856680 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.089099 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543489 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839412 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 0.858728 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823307 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801839 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633197 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638812 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852410 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 0.821414 Mulliken charges: 1 1 C -0.221153 2 C -0.069762 3 C -0.142586 4 C 0.204533 5 C -0.259807 6 C -0.055091 7 H 0.147765 8 H 0.154487 9 H 0.143320 10 C -0.089099 11 C -0.543489 12 H 0.160588 13 H 0.141272 14 H 0.176693 15 S 1.198161 16 O -0.633197 17 O -0.638812 18 H 0.147590 19 H 0.178586 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066665 2 C 0.073558 3 C -0.142586 4 C 0.204533 5 C -0.099219 6 C 0.086180 10 C 0.206257 11 C -0.188210 15 S 1.198161 16 O -0.633197 17 O -0.638812 APT charges: 1 1 C -0.439028 2 C 0.039214 3 C -0.430209 4 C 0.488993 5 C -0.407830 6 C 0.118626 7 H 0.185730 8 H 0.201007 9 H 0.161254 10 C 0.039472 11 C -0.885635 12 H 0.183927 13 H 0.172897 14 H 0.227716 15 S 1.399868 16 O -0.835942 17 O -0.536312 18 H 0.129413 19 H 0.186823 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.238021 2 C 0.200468 3 C -0.430209 4 C 0.488993 5 C -0.223904 6 C 0.291523 10 C 0.354614 11 C -0.471096 15 S 1.399868 16 O -0.835942 17 O -0.536312 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8207 Y= 0.5585 Z= -0.3802 Tot= 2.9004 N-N= 3.373170801700D+02 E-N=-6.031509512797D+02 KE=-3.430472926710D+01 Exact polarizability: 159.983 -11.121 117.252 17.447 0.062 47.192 Approx polarizability: 127.274 -14.941 106.598 18.805 -1.834 37.929 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 --- -351.8596 -1.3728 -0.4439 -0.0909 0.4480 0.5708 Low frequencies --- 1.3655 66.1150 96.0213 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2739801 37.4152531 41.2704902 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 -- -351.8596 66.1150 96.0213 Red. masses -- 7.2561 7.5122 5.8482 Frc consts -- 0.5293 0.0193 0.0318 IR Inten -- 33.3771 3.0376 0.9188 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 2 6 0.05 -0.01 0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 3 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 4 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 5 6 0.02 0.02 0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 6 6 -0.01 0.02 0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 7 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 8 1 0.00 0.03 0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 9 1 0.05 -0.01 0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 10 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 11 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 12 1 0.00 0.02 0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 13 1 0.00 0.00 0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 14 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 -0.06 -0.07 -0.18 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 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 19 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 4 5 6 A A A Frequencies -- 107.7923 158.3694 218.3174 Red. masses -- 4.9988 13.1315 5.5494 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9388 6.9540 38.8595 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.07 -0.16 0.09 -0.05 0.04 -0.03 0.02 0.10 2 6 0.17 0.01 -0.11 0.11 -0.04 -0.02 0.06 -0.03 0.03 3 6 0.06 -0.06 0.06 0.11 -0.03 -0.01 0.09 -0.09 -0.07 4 6 -0.03 -0.08 0.08 0.10 -0.04 -0.05 -0.05 -0.10 0.06 5 6 -0.13 -0.02 0.16 0.07 -0.05 0.03 -0.03 -0.05 -0.09 6 6 -0.04 0.05 0.04 0.05 -0.05 0.08 -0.02 0.01 -0.06 7 1 0.11 -0.09 0.17 0.04 -0.01 0.14 0.22 -0.13 -0.33 8 1 0.24 0.12 -0.33 0.08 -0.04 0.04 -0.08 0.08 0.25 9 1 0.29 0.02 -0.22 0.12 -0.04 -0.06 0.09 -0.02 0.07 10 6 0.07 -0.10 0.12 0.07 -0.03 0.05 0.18 -0.11 -0.22 11 6 -0.03 -0.14 0.02 0.11 -0.04 -0.13 -0.18 -0.13 0.32 12 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 -0.03 -0.06 -0.21 13 1 -0.11 0.09 0.08 0.00 -0.05 0.16 -0.01 0.05 -0.16 14 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 -0.17 -0.13 0.37 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 -0.16 0.12 0.11 -0.06 0.00 0.12 -0.06 -0.13 19 1 0.06 -0.17 -0.05 0.17 -0.08 -0.15 -0.15 -0.08 0.22 7 8 9 A A A Frequencies -- 239.2911 291.8279 304.0191 Red. masses -- 3.7029 10.5498 10.8816 Frc consts -- 0.1249 0.5294 0.5926 IR Inten -- 8.2985 42.1486 109.5310 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.12 0.05 0.02 -0.06 -0.04 0.02 0.04 2 6 -0.12 -0.01 0.19 0.03 0.00 0.01 0.01 0.03 -0.07 3 6 -0.08 -0.01 0.12 0.01 -0.02 0.06 -0.04 0.01 -0.02 4 6 -0.09 0.00 0.13 0.05 -0.02 -0.06 -0.01 0.03 0.03 5 6 -0.12 0.00 0.18 0.00 0.00 0.01 0.04 0.02 -0.05 6 6 0.04 -0.01 -0.15 -0.03 0.01 0.06 0.01 0.02 0.01 7 1 0.06 -0.05 -0.28 -0.23 0.06 0.18 0.19 -0.07 -0.04 8 1 0.10 0.00 -0.25 0.12 0.03 -0.18 -0.08 0.00 0.11 9 1 -0.24 -0.01 0.42 0.07 0.00 -0.03 0.05 0.03 -0.16 10 6 0.03 -0.02 -0.14 -0.07 0.05 0.06 0.05 -0.07 0.01 11 6 0.00 0.00 -0.08 0.09 -0.06 -0.19 -0.05 0.12 0.18 12 1 -0.22 0.00 0.38 -0.04 0.00 0.04 0.10 0.03 -0.16 13 1 0.13 -0.01 -0.33 -0.10 0.02 0.19 0.02 0.02 0.00 14 1 0.00 0.00 -0.16 0.11 -0.08 -0.43 0.03 0.15 0.34 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 0.03 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 0.05 -0.14 0.05 0.10 -0.09 -0.14 -0.14 0.24 19 1 0.06 -0.04 -0.11 0.02 -0.23 0.03 -0.02 0.30 -0.02 10 11 12 A A A Frequencies -- 348.0519 419.6503 436.5672 Red. masses -- 2.7381 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6309 4.4585 8.3236 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.03 -0.03 -0.10 0.08 -0.07 0.05 0.13 2 6 0.04 -0.01 0.00 -0.04 0.01 -0.08 0.06 0.01 -0.05 3 6 0.06 0.02 0.02 0.00 0.15 -0.06 0.08 -0.07 -0.14 4 6 0.05 0.01 0.04 -0.06 0.15 0.03 0.03 -0.07 0.01 5 6 0.03 0.03 0.00 0.03 0.04 0.07 -0.08 -0.02 0.13 6 6 0.03 0.01 0.01 0.07 -0.09 -0.06 0.08 0.05 -0.15 7 1 -0.29 0.14 -0.30 0.36 0.04 0.22 -0.20 0.02 0.09 8 1 0.01 0.01 0.05 -0.14 -0.16 0.24 -0.24 0.07 0.47 9 1 0.05 -0.01 -0.03 -0.13 -0.02 -0.16 0.08 0.02 0.02 10 6 -0.10 0.21 -0.11 0.13 -0.01 0.09 -0.09 0.01 0.03 11 6 -0.03 -0.24 -0.01 -0.11 -0.08 -0.06 0.08 0.03 -0.02 12 1 0.04 0.03 -0.03 0.12 0.06 0.14 -0.23 -0.04 0.29 13 1 0.04 0.00 0.00 0.20 -0.14 -0.22 0.21 0.07 -0.48 14 1 -0.21 -0.29 -0.20 -0.34 -0.14 -0.22 0.13 0.04 0.13 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 0.10 -0.01 0.00 -0.03 -0.02 -0.01 0.00 18 1 -0.06 0.48 -0.10 0.04 -0.28 0.13 -0.11 0.07 0.06 19 1 0.14 -0.46 0.00 0.06 -0.31 -0.04 0.08 0.15 -0.11 13 14 15 A A A Frequencies -- 448.2803 489.4036 558.2173 Red. masses -- 2.8239 4.8024 6.7800 Frc consts -- 0.3344 0.6777 1.2448 IR Inten -- 7.6052 0.5122 1.3804 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 0.24 0.08 0.12 2 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 -0.03 0.35 -0.02 3 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 -0.16 -0.02 -0.06 4 6 -0.09 -0.02 0.22 0.18 0.02 0.08 -0.15 -0.05 -0.05 5 6 0.02 0.02 -0.06 0.13 0.14 0.06 0.12 -0.33 0.05 6 6 0.00 0.02 -0.02 0.12 0.16 0.08 0.25 0.04 0.13 7 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 -0.07 -0.09 -0.12 8 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 0.18 -0.17 0.07 9 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 -0.01 0.33 -0.05 10 6 -0.03 -0.03 -0.02 -0.08 -0.20 -0.04 -0.12 -0.08 -0.09 11 6 0.05 0.04 -0.07 0.14 -0.15 0.09 -0.15 0.00 -0.09 12 1 0.16 0.01 -0.39 0.03 0.11 0.03 0.13 -0.31 0.00 13 1 0.11 0.02 -0.24 0.18 0.03 0.17 0.10 0.22 0.05 14 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 -0.13 0.00 -0.11 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 -0.07 0.08 0.05 -0.15 -0.41 0.00 -0.14 -0.10 -0.08 19 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 -0.15 0.01 -0.10 16 17 18 A A A Frequencies -- 707.5784 712.7040 747.5230 Red. masses -- 1.4244 1.7232 1.1257 Frc consts -- 0.4202 0.5157 0.3706 IR Inten -- 21.3455 0.7268 7.5487 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 0.01 0.00 -0.03 0.01 0.00 -0.01 2 6 0.01 0.00 0.02 -0.02 0.00 0.03 0.01 0.00 -0.01 3 6 0.05 -0.01 -0.11 0.07 0.00 -0.13 0.02 -0.01 -0.05 4 6 -0.05 -0.01 0.10 -0.07 -0.01 0.16 -0.03 0.00 0.05 5 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 6 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 -0.01 7 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 -0.15 0.05 0.24 8 1 -0.02 0.01 0.08 0.10 0.00 -0.21 -0.05 0.01 0.10 9 1 -0.17 0.00 0.37 -0.04 0.00 0.09 -0.05 0.00 0.10 10 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 -0.01 11 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 0.04 0.04 12 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 -0.04 -0.01 0.08 13 1 -0.08 0.01 0.14 0.06 0.01 -0.12 -0.05 0.00 0.09 14 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 0.28 0.09 -0.62 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 -0.40 0.08 0.52 0.20 -0.09 -0.27 0.13 -0.04 -0.18 19 1 0.02 -0.03 0.01 0.23 0.07 -0.29 -0.29 -0.19 0.47 19 20 21 A A A Frequencies -- 813.7917 822.3809 855.4507 Red. masses -- 1.2855 5.2302 2.8849 Frc consts -- 0.5016 2.0841 1.2439 IR Inten -- 51.6875 5.3861 28.7021 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.07 0.29 -0.09 0.12 -0.05 0.01 -0.02 2 6 -0.03 0.02 0.06 0.03 0.22 -0.01 -0.11 0.10 -0.05 3 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 0.01 0.13 0.02 4 6 0.03 0.00 -0.05 0.09 0.04 0.07 0.07 -0.11 0.04 5 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 -0.06 -0.14 -0.04 6 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 -0.04 -0.04 -0.02 7 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 0.50 0.13 -0.03 8 1 0.30 0.00 -0.53 0.19 0.03 0.31 -0.08 -0.11 -0.05 9 1 0.14 0.01 -0.29 -0.14 0.17 0.01 -0.18 0.08 -0.14 10 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 0.07 0.12 0.01 11 6 0.01 -0.01 0.03 0.14 -0.01 0.06 0.11 -0.09 0.04 12 1 0.11 0.01 -0.21 0.00 0.21 0.10 -0.17 -0.16 -0.04 13 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 -0.12 0.05 -0.04 14 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 0.56 0.04 -0.05 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 -0.02 0.17 -0.09 -0.25 -0.12 0.13 -0.14 -0.11 19 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 0.10 0.18 -0.15 22 23 24 A A A Frequencies -- 893.3269 897.8417 945.4790 Red. masses -- 4.4612 1.5997 1.5381 Frc consts -- 2.0976 0.7598 0.8101 IR Inten -- 84.3707 16.2396 6.3006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.07 0.04 0.00 -0.06 0.04 -0.02 0.00 2 6 -0.06 0.09 -0.07 0.04 0.00 -0.07 0.03 -0.04 0.05 3 6 -0.04 0.06 0.05 -0.03 0.00 0.06 -0.02 0.00 -0.01 4 6 0.02 -0.05 0.00 0.04 0.01 -0.08 -0.03 -0.02 0.02 5 6 -0.06 -0.12 0.03 -0.04 0.04 0.11 0.02 0.10 0.03 6 6 -0.04 -0.01 0.00 -0.03 0.00 0.07 0.03 0.02 -0.01 7 1 -0.05 0.17 0.30 -0.03 -0.06 -0.10 0.24 0.12 0.20 8 1 -0.21 -0.10 0.26 -0.16 -0.01 0.32 0.01 0.03 0.11 9 1 -0.25 0.07 0.09 -0.22 0.00 0.42 0.10 -0.04 -0.12 10 6 0.06 0.11 0.02 0.00 -0.03 0.00 -0.06 0.04 -0.06 11 6 0.10 -0.08 0.04 -0.02 -0.01 0.00 -0.05 -0.11 -0.05 12 1 0.02 -0.13 -0.33 0.31 0.04 -0.53 0.08 0.09 -0.02 13 1 -0.08 0.06 -0.08 0.20 -0.03 -0.33 0.02 -0.06 0.18 14 1 0.03 -0.09 0.35 0.10 0.02 -0.02 0.42 0.05 0.18 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 -0.05 0.10 0.16 0.08 0.04 -0.08 -0.17 -0.38 0.02 19 1 -0.14 -0.12 0.31 -0.15 0.07 0.06 -0.46 0.40 -0.05 25 26 27 A A A Frequencies -- 955.6367 962.5817 985.6939 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0124 1.4694 3.7771 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 0.06 0.00 -0.12 2 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 -0.04 0.01 0.07 3 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 0.01 0.00 -0.02 4 6 -0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 0.02 5 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 0.05 0.01 -0.09 6 6 0.00 -0.02 0.01 -0.03 0.02 0.07 -0.07 0.00 0.14 7 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 -0.04 -0.01 -0.01 8 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 -0.23 -0.02 0.43 9 1 -0.21 0.06 0.16 -0.23 -0.03 0.55 0.13 0.01 -0.27 10 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 0.01 -0.01 0.01 11 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 -0.01 0.00 12 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 -0.18 0.01 0.38 13 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 0.30 -0.01 -0.57 14 1 0.31 0.04 0.12 -0.04 -0.01 0.00 0.06 0.01 -0.02 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.01 -0.01 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 0.21 0.45 -0.03 -0.08 -0.31 -0.06 0.01 0.05 0.02 19 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 0.01 0.05 -0.07 28 29 30 A A A Frequencies -- 1040.5406 1058.0294 1106.3721 Red. masses -- 1.3833 1.2668 1.7929 Frc consts -- 0.8825 0.8355 1.2930 IR Inten -- 122.4799 19.8891 4.0106 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 0.13 -0.05 2 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 0.01 0.06 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.04 0.02 -0.03 0.01 4 6 -0.02 0.00 0.04 0.00 0.00 -0.01 0.01 0.04 0.01 5 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 -0.06 0.01 6 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.16 -0.02 7 1 -0.06 0.04 0.11 -0.38 0.10 0.47 0.05 0.02 0.02 8 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 -0.04 0.34 -0.02 9 1 -0.04 0.01 0.01 -0.03 0.01 0.02 0.49 0.18 0.27 10 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 -0.01 0.01 -0.01 11 6 0.08 0.01 -0.09 -0.02 -0.01 0.03 0.00 -0.02 -0.01 12 1 -0.07 -0.02 0.07 0.01 0.00 0.01 0.53 0.07 0.28 13 1 -0.01 0.02 -0.03 0.00 -0.01 0.00 0.07 -0.29 0.03 14 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 0.05 0.00 0.05 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 -0.07 0.02 0.10 -0.43 0.16 0.56 -0.02 -0.05 -0.01 19 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 -0.06 0.02 0.02 31 32 33 A A A Frequencies -- 1166.9202 1178.5140 1194.4450 Red. masses -- 1.3701 11.5385 1.0587 Frc consts -- 1.0992 9.4421 0.8900 IR Inten -- 11.9982 266.7769 1.8202 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.01 0.00 0.04 0.00 0.01 0.01 0.01 3 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 -0.03 0.03 -0.01 4 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 5 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.02 0.00 0.01 6 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 -0.03 0.00 -0.01 8 1 0.13 0.53 0.07 -0.05 -0.21 -0.03 0.14 0.63 0.08 9 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 -0.27 -0.05 -0.14 10 6 0.00 -0.05 0.01 -0.04 0.05 0.06 0.01 0.00 0.00 11 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 12 1 0.29 0.02 0.15 -0.11 -0.02 -0.07 -0.24 -0.08 -0.12 13 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 0.36 -0.48 0.18 14 1 0.18 0.01 0.07 -0.03 -0.01 -0.25 -0.02 -0.01 0.00 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 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 0.04 0.01 19 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 0.03 -0.03 0.01 34 35 36 A A A Frequencies -- 1271.4449 1301.9184 1322.5785 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1461 1.2397 IR Inten -- 1.0048 27.1104 23.0350 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.01 0.00 0.01 -0.01 0.06 -0.01 2 6 0.00 0.03 0.00 0.03 -0.03 0.02 0.04 0.00 0.02 3 6 0.06 -0.07 0.04 -0.03 0.04 -0.02 0.04 0.03 0.02 4 6 -0.04 -0.10 -0.03 -0.05 0.03 -0.02 0.03 0.06 0.02 5 6 -0.01 0.03 -0.01 -0.03 -0.02 -0.01 -0.02 -0.04 -0.01 6 6 -0.01 0.03 0.00 0.00 0.04 0.00 -0.02 -0.02 -0.01 7 1 0.10 0.04 0.03 -0.15 -0.04 -0.09 -0.52 -0.14 -0.33 8 1 -0.03 -0.08 -0.02 -0.02 -0.16 -0.01 -0.08 -0.23 -0.04 9 1 -0.57 -0.11 -0.29 0.12 0.00 0.06 -0.21 -0.05 -0.11 10 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 0.01 0.01 0.01 11 6 -0.01 0.03 0.00 -0.03 0.00 -0.01 0.02 -0.02 0.00 12 1 0.60 0.19 0.30 0.06 0.01 0.03 -0.07 -0.05 -0.04 13 1 0.05 -0.05 0.03 0.13 -0.15 0.06 0.08 -0.14 0.04 14 1 -0.05 0.01 0.00 0.57 0.16 0.36 -0.10 -0.04 -0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.08 -0.01 -0.01 -0.09 -0.01 -0.12 -0.61 0.01 19 1 0.11 -0.13 0.01 0.33 -0.51 0.10 -0.11 0.16 -0.02 37 38 39 A A A Frequencies -- 1359.6758 1382.1703 1448.0941 Red. masses -- 1.9051 1.9547 6.5204 Frc consts -- 2.0751 2.2001 8.0560 IR Inten -- 7.1996 14.5493 16.7468 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.01 -0.04 0.14 -0.02 -0.07 0.18 -0.03 2 6 0.10 -0.06 0.05 0.05 0.02 0.03 0.22 -0.06 0.12 3 6 -0.08 0.06 -0.05 0.07 -0.07 0.03 -0.25 0.28 -0.12 4 6 0.04 0.09 0.03 0.04 0.09 0.02 -0.11 -0.35 -0.06 5 6 -0.08 -0.09 -0.04 0.06 0.01 0.03 0.18 0.15 0.09 6 6 -0.04 0.07 -0.02 0.01 -0.14 0.01 0.00 -0.19 0.00 7 1 0.27 0.03 0.20 0.29 0.03 0.17 -0.22 -0.02 -0.09 8 1 -0.08 -0.42 -0.04 -0.09 -0.15 -0.05 -0.15 -0.39 -0.08 9 1 -0.13 -0.09 -0.06 -0.48 -0.10 -0.25 -0.02 -0.05 -0.02 10 6 -0.04 -0.07 -0.01 -0.06 -0.05 -0.03 0.05 -0.01 0.02 11 6 0.06 -0.04 0.02 -0.08 0.02 -0.04 0.05 0.02 0.03 12 1 0.21 0.01 0.11 -0.45 -0.13 -0.22 -0.07 0.02 -0.04 13 1 0.28 -0.36 0.14 -0.14 0.09 -0.07 -0.29 0.25 -0.14 14 1 -0.11 -0.07 -0.09 0.24 0.10 0.15 -0.22 -0.09 -0.10 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 0.06 0.45 -0.02 -0.01 0.20 -0.02 0.02 0.12 0.02 19 1 -0.13 0.23 -0.02 0.04 -0.17 0.03 0.06 -0.04 0.00 40 41 42 A A A Frequencies -- 1572.6514 1651.0426 1658.7663 Red. masses -- 8.3339 9.6258 9.8553 Frc consts -- 12.1441 15.4598 15.9768 IR Inten -- 140.3786 98.5365 18.0538 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 2 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 3 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 4 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 5 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 6 6 0.10 -0.04 0.05 -0.05 0.00 -0.02 0.35 -0.24 0.17 7 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 8 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 9 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 10 6 -0.15 -0.24 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 11 6 -0.20 0.14 -0.14 -0.32 0.12 -0.15 0.18 -0.06 0.08 12 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.03 13 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 14 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 15 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 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 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 19 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 43 44 45 A A A Frequencies -- 1734.2621 2707.7585 2709.9172 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0368 4.7355 4.7331 IR Inten -- 48.6990 34.7613 63.6705 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.33 -0.25 -0.17 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 0.00 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.02 0.00 -0.03 0.59 -0.14 0.00 0.09 -0.02 8 1 0.09 -0.25 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 9 1 0.11 -0.14 0.05 0.01 -0.05 0.00 0.00 0.00 0.00 10 6 -0.01 -0.02 -0.01 0.05 -0.05 0.05 0.01 -0.01 0.01 11 6 0.02 -0.01 0.01 0.00 -0.01 -0.01 0.03 0.07 0.04 12 1 -0.04 -0.18 -0.02 0.00 -0.01 0.00 -0.01 0.05 -0.01 13 1 0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 14 1 0.00 -0.02 0.00 -0.02 0.08 0.00 0.16 -0.52 0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 0.01 -0.59 0.08 -0.49 -0.08 0.01 -0.07 19 1 0.02 -0.01 -0.01 0.07 0.06 0.07 -0.49 -0.40 -0.53 46 47 48 A A A Frequencies -- 2743.8972 2746.8364 2756.4948 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5658 50.1990 71.8126 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 2 6 0.00 -0.05 0.00 0.01 -0.05 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 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 6 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 7 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 8 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 9 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 12 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 13 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 14 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 19 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 49 50 51 A A A Frequencies -- 2761.2218 2765.5641 2775.9983 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1297 209.5376 111.9270 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 2 6 0.00 0.00 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 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 7 1 -0.07 0.70 -0.19 0.02 -0.21 0.06 0.02 -0.17 0.05 8 1 0.18 -0.05 0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 9 1 0.01 -0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 10 6 -0.03 -0.05 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 11 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 12 1 -0.04 0.19 -0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 13 1 0.13 0.13 0.07 0.22 0.21 0.11 0.08 0.08 0.04 14 1 -0.03 0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.44 -0.10 0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 19 1 -0.03 -0.03 -0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 ------------------- - 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 -- 897.252982612.311863048.82902 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): 2.01141 0.69086 0.59195 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.1 (Joules/Mol) 82.76795 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.15 155.09 227.86 314.11 (Kelvin) 344.29 419.87 437.42 500.77 603.78 628.12 644.97 704.14 803.15 1018.05 1025.42 1075.52 1170.86 1183.22 1230.80 1285.30 1291.79 1360.33 1374.95 1384.94 1418.19 1497.10 1522.27 1591.82 1678.94 1695.62 1718.54 1829.32 1873.17 1902.89 1956.27 1988.63 2083.48 2262.69 2375.48 2386.59 2495.21 3895.86 3898.96 3947.85 3952.08 3965.98 3972.78 3979.02 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= 0.095806 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139342 Sum of electronic and thermal Free Energies= 0.092078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.223 99.477 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.261 27.864 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.308 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.390 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 0.856090D-44 -44.067480 -101.469124 Total V=0 0.399742D+17 16.601779 38.227010 Vib (Bot) 0.104501D-57 -57.980877 -133.505904 Vib (Bot) 1 0.312105D+01 0.494301 1.138171 Vib (Bot) 2 0.213893D+01 0.330196 0.760304 Vib (Bot) 3 0.190094D+01 0.278969 0.642349 Vib (Bot) 4 0.127718D+01 0.106253 0.244656 Vib (Bot) 5 0.906674D+00 -0.042549 -0.097972 Vib (Bot) 6 0.819688D+00 -0.086351 -0.198831 Vib (Bot) 7 0.654640D+00 -0.183997 -0.423669 Vib (Bot) 8 0.624120D+00 -0.204732 -0.471413 Vib (Bot) 9 0.530761D+00 -0.275101 -0.633443 Vib (Bot) 10 0.418530D+00 -0.378273 -0.871006 Vib (Bot) 11 0.397058D+00 -0.401146 -0.923673 Vib (Bot) 12 0.383078D+00 -0.416713 -0.959516 Vib (Bot) 13 0.338968D+00 -0.469841 -1.081849 Vib (Bot) 14 0.278910D+00 -0.554536 -1.276867 Vib (V=0) 0.487958D+03 2.688382 6.190229 Vib (V=0) 1 0.366085D+01 0.563582 1.297695 Vib (V=0) 2 0.269659D+01 0.430815 0.991988 Vib (V=0) 3 0.246560D+01 0.391922 0.902435 Vib (V=0) 4 0.187157D+01 0.272205 0.626776 Vib (V=0) 5 0.153540D+01 0.186222 0.428793 Vib (V=0) 6 0.146015D+01 0.164398 0.378539 Vib (V=0) 7 0.132374D+01 0.121804 0.280464 Vib (V=0) 8 0.129970D+01 0.113844 0.262136 Vib (V=0) 9 0.122918D+01 0.089616 0.206349 Vib (V=0) 10 0.115205D+01 0.061471 0.141542 Vib (V=0) 11 0.113848D+01 0.056325 0.129693 Vib (V=0) 12 0.112988D+01 0.053032 0.122111 Vib (V=0) 13 0.110407D+01 0.042996 0.099003 Vib (V=0) 14 0.107253D+01 0.030409 0.070020 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956936D+06 5.980883 13.771492 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000947 -0.000003752 -0.000000864 2 6 0.000003909 0.000001121 0.000003619 3 6 -0.000011968 -0.000011939 -0.000000911 4 6 -0.000005050 0.000003849 -0.000003856 5 6 0.000002346 0.000000425 0.000001557 6 6 -0.000001810 0.000002581 -0.000000768 7 1 -0.000003198 0.000002179 0.000003853 8 1 0.000000100 0.000000009 0.000000000 9 1 -0.000000117 -0.000000083 0.000000043 10 6 0.000023333 0.000000875 -0.000018296 11 6 0.000008844 0.000004320 -0.000001490 12 1 0.000000020 0.000000055 -0.000000171 13 1 0.000000070 0.000000008 -0.000000028 14 1 0.000000415 0.000001379 -0.000001069 15 16 -0.000002662 -0.000015877 0.000005396 16 8 -0.000000772 -0.000000159 0.000000771 17 8 -0.000010253 0.000016277 0.000009270 18 1 -0.000001701 -0.000000274 0.000004284 19 1 -0.000000562 -0.000000994 -0.000001341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023333 RMS 0.000006195 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 0.000031735 RMS 0.000006592 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 --- -0.04922 0.00558 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04259 Eigenvalues --- 0.04718 0.06361 0.07158 0.08028 0.08478 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11382 0.14279 0.14804 0.14990 0.16466 Eigenvalues --- 0.20329 0.24762 0.26095 0.26240 0.26409 Eigenvalues --- 0.26900 0.27405 0.27554 0.27992 0.28044 Eigenvalues --- 0.31120 0.40351 0.41658 0.43521 0.45663 Eigenvalues --- 0.49730 0.64044 0.64520 0.67270 0.71104 Eigenvalues --- 0.96936 Eigenvectors required to have negative eigenvalues: R14 D28 D30 D22 R19 1 -0.74600 0.32283 0.27504 -0.21017 0.16792 D19 A28 R9 R6 R7 1 -0.16628 -0.15395 0.12900 -0.11373 0.11292 Angle between quadratic step and forces= 98.03 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011461 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55902 0.00000 0.00000 -0.00001 -0.00001 2.55901 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75782 -0.00001 0.00000 0.00003 0.00003 2.75785 R7 2.58996 0.00001 0.00000 -0.00003 -0.00003 2.58993 R8 2.76108 0.00000 0.00000 0.00001 0.00001 2.76110 R9 2.59244 0.00000 0.00000 -0.00004 -0.00004 2.59240 R10 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R14 3.92565 -0.00002 0.00000 0.00037 0.00037 3.92602 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 2.04581 0.00000 0.00000 -0.00001 -0.00001 2.04580 R17 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R18 2.69830 0.00000 0.00000 -0.00002 -0.00002 2.69828 R19 2.74756 0.00001 0.00000 -0.00003 -0.00003 2.74753 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05843 0.00000 0.00000 -0.00001 -0.00001 2.05843 A4 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A5 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A6 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A7 2.06225 0.00000 0.00000 -0.00001 -0.00001 2.06225 A8 2.10298 0.00001 0.00000 0.00000 0.00000 2.10299 A9 2.11015 -0.00002 0.00000 0.00001 0.00001 2.11016 A10 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A11 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A12 2.10302 0.00001 0.00000 0.00001 0.00001 2.10303 A13 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A15 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 -0.00001 -0.00001 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.13121 0.00000 0.00000 0.00001 0.00001 2.13122 A20 1.67302 -0.00002 0.00000 0.00003 0.00003 1.67305 A21 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A22 1.72888 0.00002 0.00000 0.00014 0.00014 1.72903 A23 1.97824 0.00000 0.00000 -0.00001 -0.00001 1.97823 A24 1.43305 0.00000 0.00000 -0.00016 -0.00016 1.43289 A25 2.12636 0.00000 0.00000 0.00003 0.00003 2.12638 A26 2.14661 0.00000 0.00000 0.00003 0.00003 2.14664 A27 1.94796 0.00000 0.00000 0.00002 0.00002 1.94797 A28 2.24691 0.00000 0.00000 0.00006 0.00006 2.24697 A29 2.12827 -0.00003 0.00000 -0.00003 -0.00003 2.12823 D1 -0.02045 0.00000 0.00000 0.00002 0.00002 -0.02043 D2 3.13279 0.00000 0.00000 0.00001 0.00001 3.13280 D3 3.12317 0.00000 0.00000 0.00001 0.00001 3.12319 D4 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D5 -0.00486 0.00000 0.00000 0.00002 0.00002 -0.00484 D6 3.13758 0.00000 0.00000 0.00001 0.00001 3.13759 D7 3.13479 0.00000 0.00000 0.00002 0.00002 3.13481 D8 -0.00596 0.00000 0.00000 0.00002 0.00002 -0.00595 D9 0.02959 0.00000 0.00000 -0.00006 -0.00006 0.02953 D10 3.03854 0.00000 0.00000 -0.00002 -0.00002 3.03852 D11 -3.12317 0.00000 0.00000 -0.00005 -0.00005 -3.12322 D12 -0.11422 0.00000 0.00000 -0.00001 -0.00001 -0.11423 D13 -0.01413 0.00000 0.00000 0.00006 0.00006 -0.01407 D14 3.00416 0.00000 0.00000 0.00011 0.00011 3.00427 D15 -3.02251 0.00000 0.00000 0.00002 0.00002 -3.02249 D16 -0.00422 0.00000 0.00000 0.00007 0.00007 -0.00415 D17 -0.10164 0.00000 0.00000 0.00012 0.00012 -0.10151 D18 -1.92636 -0.00001 0.00000 -0.00007 -0.00007 -1.92643 D19 2.88349 0.00000 0.00000 0.00010 0.00010 2.88359 D20 2.90364 0.00000 0.00000 0.00016 0.00016 2.90380 D21 1.07892 -0.00002 0.00000 -0.00004 -0.00004 1.07889 D22 -0.39442 0.00000 0.00000 0.00014 0.00014 -0.39428 D23 -0.01002 0.00000 0.00000 -0.00003 -0.00003 -0.01004 D24 -3.13207 0.00000 0.00000 -0.00003 -0.00003 -3.13211 D25 -3.02975 0.00000 0.00000 -0.00008 -0.00008 -3.02983 D26 0.13138 0.00000 0.00000 -0.00008 -0.00008 0.13130 D27 -3.04828 0.00000 0.00000 -0.00002 -0.00002 -3.04830 D28 0.49649 0.00000 0.00000 -0.00026 -0.00026 0.49622 D29 -0.03362 0.00000 0.00000 0.00003 0.00003 -0.03359 D30 -2.77204 0.00000 0.00000 -0.00021 -0.00021 -2.77225 D31 0.02014 0.00000 0.00000 -0.00001 -0.00001 0.02013 D32 -3.12233 0.00000 0.00000 -0.00001 -0.00001 -3.12234 D33 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14134 D34 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D35 -0.98867 0.00000 0.00000 0.00021 0.00021 -0.98845 D36 3.13244 0.00000 0.00000 0.00016 0.00016 3.13261 D37 1.16860 0.00000 0.00000 0.00020 0.00020 1.16881 D38 -1.82023 0.00000 0.00000 -0.00019 -0.00019 -1.82041 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000554 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy= 3.247193D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3719 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0902 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0838 -DE/DX = 0.0 ! ! R14 R(10,17) 2.0774 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0826 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0851 -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) 120.1828 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8776 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.9395 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6885 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3091 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9992 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1584 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4921 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.9027 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5123 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.6114 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4942 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6094 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0024 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3785 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8243 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6462 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5295 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.1091 -DE/DX = 0.0 ! ! A20 A(3,10,17) 95.8569 -DE/DX = 0.0 ! ! A21 A(3,10,18) 124.0099 -DE/DX = 0.0 ! ! A22 A(7,10,17) 99.0576 -DE/DX = 0.0 ! ! A23 A(7,10,18) 113.3446 -DE/DX = 0.0 ! ! A24 A(17,10,18) 82.1075 -DE/DX = 0.0 ! ! A25 A(4,11,14) 121.8312 -DE/DX = 0.0 ! ! A26 A(4,11,19) 122.9916 -DE/DX = 0.0 ! ! A27 A(14,11,19) 111.6098 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7384 -DE/DX = 0.0 ! ! A29 A(10,17,15) 121.9407 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1714 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.4959 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.9446 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.3881 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2784 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7699 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.61 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3417 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.6953 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.0954 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.9445 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.5444 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8096 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 172.1255 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -173.1772 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.242 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -5.8233 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) -110.3721 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) 165.2119 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 166.3664 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) 61.8177 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) -22.5984 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.5739 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.4547 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.5919 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 7.5273 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -174.6535 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 28.4465 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -1.9263 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -158.8263 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1538 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.8964 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.9857 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.0645 -DE/DX = 0.0 ! ! D35 D(3,10,17,15) -56.6465 -DE/DX = 0.0 ! ! D36 D(7,10,17,15) 179.4758 -DE/DX = 0.0 ! ! D37 D(18,10,17,15) 66.956 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 07 16:22:11 2017.