Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12984. 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 17-Jan-2017 ****************************************** %chk=H:\Desktop\labs\year_3\Comp_TS\xylylene_TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.7478 -1.0915 -0.47186 C 1.60825 -1.54835 0.10116 C 0.60325 -0.63506 0.63968 C 0.86433 0.79319 0.52763 C 2.09193 1.2215 -0.12769 C 2.99845 0.32813 -0.59365 H -1.23343 -0.56693 1.78337 H 3.50511 -1.77448 -0.85687 H 1.41021 -2.61485 0.19788 C -0.59775 -1.11404 1.09818 C -0.09814 1.71298 0.87748 H 2.25838 2.29549 -0.21783 H 3.92509 0.64442 -1.06665 H -0.01428 2.75993 0.6073 O -1.44876 1.19656 -0.50424 S -1.98847 -0.15283 -0.61807 O -3.25392 -0.65195 -0.18883 H -0.88785 1.51252 1.59364 H -0.8349 -2.16877 1.08735 Add virtual bond connecting atoms O15 and C11 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4467 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4609 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.089 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4562 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3719 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.456 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3765 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3554 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0905 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.083 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0811 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0848 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4578 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4264 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8113 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4967 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6919 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5822 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3817 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0258 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4813 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4766 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6749 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.3145 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.6943 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4881 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6519 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1039 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2402 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1306 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 118.0142 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8552 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.293 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.9581 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.7426 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 121.8495 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 97.1263 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 123.5966 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 97.4339 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.5259 calculate D2E/DX2 analytically ! ! A27 A(15,11,18) 85.2252 calculate D2E/DX2 analytically ! ! A28 A(11,15,16) 122.887 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 128.9647 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1894 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9825 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8668 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0738 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2655 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6342 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7886 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3117 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5571 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.7163 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4004 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.4404 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.9248 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.8275 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1473 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2445 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 159.4252 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 0.6721 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -27.7074 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 173.5395 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.8636 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.8559 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -173.7836 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.9359 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.583 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -63.2171 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 25.7713 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.1435 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 108.5095 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -162.5022 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.2864 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.8178 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.4626 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.4331 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) 57.5687 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,16) -178.8844 calculate D2E/DX2 analytically ! ! D37 D(18,11,15,16) -65.74 calculate D2E/DX2 analytically ! ! D38 D(11,15,16,17) 102.3906 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.747795 -1.091496 -0.471857 2 6 0 1.608251 -1.548349 0.101156 3 6 0 0.603254 -0.635055 0.639677 4 6 0 0.864328 0.793190 0.527627 5 6 0 2.091928 1.221501 -0.127689 6 6 0 2.998447 0.328125 -0.593653 7 1 0 -1.233428 -0.566931 1.783369 8 1 0 3.505114 -1.774480 -0.856865 9 1 0 1.410209 -2.614854 0.197884 10 6 0 -0.597753 -1.114036 1.098183 11 6 0 -0.098141 1.712982 0.877477 12 1 0 2.258384 2.295490 -0.217834 13 1 0 3.925087 0.644421 -1.066650 14 1 0 -0.014281 2.759926 0.607303 15 8 0 -1.448758 1.196555 -0.504238 16 16 0 -1.988471 -0.152831 -0.618072 17 8 0 -3.253922 -0.651954 -0.188833 18 1 0 -0.887854 1.512522 1.593640 19 1 0 -0.834896 -2.168774 1.087352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354850 0.000000 3 C 2.458232 1.460866 0.000000 4 C 2.845779 2.493613 1.456228 0.000000 5 C 2.428697 2.821061 2.500360 1.455985 0.000000 6 C 1.446715 2.436506 2.861078 2.455202 1.355367 7 H 4.605578 3.445020 2.164734 2.797749 4.231858 8 H 1.090060 2.137061 3.458138 3.934908 3.391857 9 H 2.135020 1.089041 2.183108 3.467201 3.910033 10 C 3.695704 2.459501 1.371885 2.469965 3.767211 11 C 4.217244 3.761745 2.462069 1.376502 2.459332 12 H 3.431578 3.911461 3.473165 2.180828 1.090544 13 H 2.180184 3.397019 3.947554 3.454287 2.138958 14 H 4.860772 4.631418 3.450840 2.155540 2.709812 15 O 4.779883 4.152867 2.978941 2.564725 3.560740 16 S 4.830599 3.924432 2.920875 3.216527 4.333465 17 O 6.024442 4.952610 3.945190 4.422865 5.664952 18 H 4.925965 4.222201 2.783080 2.173468 3.453515 19 H 4.053065 2.706747 2.149647 3.460330 4.640753 6 7 8 9 10 6 C 0.000000 7 H 4.935598 0.000000 8 H 2.178747 5.557229 0.000000 9 H 3.436591 3.700887 2.491456 0.000000 10 C 4.227859 1.082999 4.592594 2.663626 0.000000 11 C 3.697419 2.703243 5.306014 4.633264 2.879297 12 H 2.135289 4.938726 4.304341 5.000370 4.638350 13 H 1.087396 6.016665 2.464035 4.306568 5.313639 14 H 4.053700 3.733287 5.923746 5.575397 3.948289 15 O 4.532085 2.896445 5.787248 4.815964 2.937821 16 S 5.010116 2.551174 5.732909 4.275321 2.409054 17 O 6.341652 2.824749 6.884105 5.075100 2.987501 18 H 4.614150 2.116493 6.008954 4.925897 2.688576 19 H 4.873890 1.791415 4.771911 2.455736 1.081123 11 12 13 14 15 11 C 0.000000 12 H 2.663124 0.000000 13 H 4.594324 2.494878 0.000000 14 H 1.084490 2.462023 4.774526 0.000000 15 O 2.000000 3.877188 5.431332 2.395282 0.000000 16 S 3.048159 4.918358 5.983895 3.726006 1.457769 17 O 4.085204 6.250903 7.347743 4.771795 2.602899 18 H 1.084767 3.713932 5.567328 1.814389 2.194434 19 H 3.956625 5.585834 5.933905 5.019556 3.772986 16 17 18 19 16 S 0.000000 17 O 1.426442 0.000000 18 H 2.979334 3.668848 0.000000 19 H 2.881533 3.127471 3.716325 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.747795 -1.091496 -0.471857 2 6 0 1.608251 -1.548349 0.101156 3 6 0 0.603254 -0.635055 0.639677 4 6 0 0.864328 0.793190 0.527627 5 6 0 2.091928 1.221501 -0.127689 6 6 0 2.998447 0.328125 -0.593653 7 1 0 -1.233428 -0.566931 1.783369 8 1 0 3.505114 -1.774480 -0.856865 9 1 0 1.410209 -2.614854 0.197884 10 6 0 -0.597753 -1.114036 1.098183 11 6 0 -0.098141 1.712982 0.877477 12 1 0 2.258384 2.295490 -0.217834 13 1 0 3.925087 0.644421 -1.066650 14 1 0 -0.014281 2.759926 0.607303 15 8 0 -1.448758 1.196555 -0.504238 16 16 0 -1.988471 -0.152831 -0.618072 17 8 0 -3.253922 -0.651954 -0.188833 18 1 0 -0.887854 1.512522 1.593640 19 1 0 -0.834896 -2.168774 1.087352 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0127233 0.6903088 0.5924047 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 337.4225030260 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) = -0.348390495759E-02 A.U. after 22 cycles NFock= 21 Conv=0.73D-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=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=6.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=8.98D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=8.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.90D-05 Max=2.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.79D-06 Max=9.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.48D-06 Max=2.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.05D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.64D-07 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.43D-08 Max=3.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.19D-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 -- -1.17088 -1.10094 -1.08323 -1.01637 -0.98998 Alpha occ. eigenvalues -- -0.90373 -0.84726 -0.77453 -0.75070 -0.71699 Alpha occ. eigenvalues -- -0.63521 -0.61200 -0.59164 -0.56591 -0.54715 Alpha occ. eigenvalues -- -0.54145 -0.52914 -0.51831 -0.51226 -0.49633 Alpha occ. eigenvalues -- -0.48084 -0.45664 -0.44784 -0.43475 -0.43000 Alpha occ. eigenvalues -- -0.39907 -0.37752 -0.34531 -0.31015 Alpha virt. eigenvalues -- -0.03477 -0.01784 0.02026 0.03148 0.04165 Alpha virt. eigenvalues -- 0.08932 0.10006 0.14124 0.14260 0.15945 Alpha virt. eigenvalues -- 0.16817 0.18130 0.18696 0.19157 0.20478 Alpha virt. eigenvalues -- 0.20655 0.20983 0.21186 0.21460 0.22182 Alpha virt. eigenvalues -- 0.22359 0.22500 0.23740 0.27460 0.28421 Alpha virt. eigenvalues -- 0.28969 0.29576 0.32650 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055760 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.260122 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.793939 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.161761 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.064597 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.225862 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.824356 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859638 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840166 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.546555 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.068666 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858421 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846133 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853283 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.626693 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.809990 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.623329 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855684 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.825045 Mulliken charges: 1 1 C -0.055760 2 C -0.260122 3 C 0.206061 4 C -0.161761 5 C -0.064597 6 C -0.225862 7 H 0.175644 8 H 0.140362 9 H 0.159834 10 C -0.546555 11 C -0.068666 12 H 0.141579 13 H 0.153867 14 H 0.146717 15 O -0.626693 16 S 1.190010 17 O -0.623329 18 H 0.144316 19 H 0.174955 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084603 2 C -0.100287 3 C 0.206061 4 C -0.161761 5 C 0.076982 6 C -0.071996 10 C -0.195956 11 C 0.222367 15 O -0.626693 16 S 1.190010 17 O -0.623329 APT charges: 1 1 C -0.055760 2 C -0.260122 3 C 0.206061 4 C -0.161761 5 C -0.064597 6 C -0.225862 7 H 0.175644 8 H 0.140362 9 H 0.159834 10 C -0.546555 11 C -0.068666 12 H 0.141579 13 H 0.153867 14 H 0.146717 15 O -0.626693 16 S 1.190010 17 O -0.623329 18 H 0.144316 19 H 0.174955 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084603 2 C -0.100287 3 C 0.206061 4 C -0.161761 5 C 0.076982 6 C -0.071996 10 C -0.195956 11 C 0.222367 15 O -0.626693 16 S 1.190010 17 O -0.623329 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4373 Y= 0.7278 Z= -0.5465 Tot= 2.6017 N-N= 3.374225030260D+02 E-N=-6.033662181701D+02 KE=-3.431353250943D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 129.655 15.648 106.908 -17.442 -1.684 38.758 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 -0.000002046 -0.000010868 0.000001564 2 6 0.000007202 -0.000003209 -0.000003559 3 6 0.000020241 0.000017871 -0.000008450 4 6 -0.000002984 0.000003450 -0.000001559 5 6 0.000002741 -0.000007200 -0.000000078 6 6 -0.000002792 0.000011147 0.000002373 7 1 0.000004355 0.000002126 -0.000000283 8 1 -0.000001322 0.000004237 -0.000002325 9 1 -0.000002215 0.000001060 0.000000110 10 6 -0.002657119 0.001799509 -0.003227183 11 6 -0.000245096 -0.000095947 -0.000218721 12 1 -0.000002640 0.000003446 -0.000001871 13 1 0.000001804 -0.000002416 0.000002606 14 1 0.000010057 0.000002142 -0.000006285 15 8 0.000229664 0.000095068 0.000228328 16 16 0.002616280 -0.001824381 0.003250508 17 8 0.000009099 0.000002625 -0.000006051 18 1 0.000010659 -0.000002716 -0.000007128 19 1 0.000004112 0.000004057 -0.000001998 ------------------------------------------------------------------- Cartesian Forces: Max 0.003250508 RMS 0.000855171 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 0.012444303 RMS 0.002477981 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 --- -0.08339 0.00701 0.00843 0.00903 0.01117 Eigenvalues --- 0.01641 0.01982 0.02267 0.02291 0.02438 Eigenvalues --- 0.02539 0.02796 0.03045 0.03268 0.04267 Eigenvalues --- 0.04963 0.06417 0.07006 0.07875 0.08423 Eigenvalues --- 0.10265 0.10688 0.10840 0.10948 0.11173 Eigenvalues --- 0.11208 0.14153 0.14843 0.15024 0.16479 Eigenvalues --- 0.19806 0.23419 0.25784 0.26251 0.26364 Eigenvalues --- 0.26658 0.27380 0.27498 0.27933 0.28060 Eigenvalues --- 0.29150 0.40504 0.41524 0.42381 0.45436 Eigenvalues --- 0.49557 0.61403 0.63791 0.67020 0.70726 Eigenvalues --- 0.84296 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 D27 1 -0.70970 -0.30732 -0.25793 0.21396 0.18676 A29 R7 D30 R9 D26 1 -0.16317 0.15590 0.14029 0.14022 0.13978 RFO step: Lambda0=9.482234119D-04 Lambda=-1.46947252D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02982367 RMS(Int)= 0.00042945 Iteration 2 RMS(Cart)= 0.00060129 RMS(Int)= 0.00018282 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00018282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56030 0.00033 0.00000 -0.00123 -0.00123 2.55906 R2 2.73390 0.00057 0.00000 0.00258 0.00258 2.73647 R3 2.05991 0.00000 0.00000 0.00020 0.00020 2.06011 R4 2.76064 -0.00020 0.00000 0.00059 0.00059 2.76123 R5 2.05799 0.00000 0.00000 0.00044 0.00044 2.05843 R6 2.75187 -0.00212 0.00000 0.00620 0.00621 2.75808 R7 2.59249 0.00061 0.00000 -0.00001 -0.00001 2.59248 R8 2.75141 -0.00033 0.00000 0.00565 0.00565 2.75707 R9 2.60121 -0.00223 0.00000 -0.01217 -0.01217 2.58904 R10 2.56127 0.00023 0.00000 -0.00246 -0.00246 2.55881 R11 2.06083 0.00000 0.00000 0.00019 0.00019 2.06102 R12 2.05488 0.00000 0.00000 0.00055 0.00055 2.05544 R13 2.04657 0.00000 0.00000 0.00402 0.00402 2.05060 R14 2.04303 0.00000 0.00000 0.00269 0.00269 2.04571 R15 2.04939 0.00000 0.00000 -0.00175 -0.00175 2.04764 R16 3.77945 -0.00388 0.00000 0.14746 0.14746 3.92692 R17 2.04991 -0.00001 0.00000 -0.00203 -0.00203 2.04788 R18 2.75478 0.00046 0.00000 -0.00811 -0.00811 2.74668 R19 2.69558 -0.00001 0.00000 0.00290 0.00290 2.69848 A1 2.10855 0.00009 0.00000 0.00019 0.00018 2.10874 A2 2.12052 -0.00004 0.00000 0.00066 0.00066 2.12117 A3 2.05411 -0.00005 0.00000 -0.00084 -0.00084 2.05327 A4 2.12201 -0.00064 0.00000 0.00060 0.00060 2.12261 A5 2.11851 0.00034 0.00000 -0.00005 -0.00005 2.11846 A6 2.04249 0.00030 0.00000 -0.00054 -0.00054 2.04194 A7 2.05044 0.00034 0.00000 0.00053 0.00054 2.05097 A8 2.10271 0.00230 0.00000 0.00000 0.00000 2.10271 A9 2.12363 -0.00279 0.00000 -0.00092 -0.00093 2.12270 A10 2.06498 0.00107 0.00000 -0.00297 -0.00298 2.06200 A11 2.10651 -0.00598 0.00000 0.00400 0.00400 2.11051 A12 2.10291 0.00476 0.00000 -0.00033 -0.00034 2.10258 A13 2.12323 -0.00090 0.00000 0.00075 0.00076 2.12398 A14 2.04385 0.00044 0.00000 -0.00203 -0.00203 2.04182 A15 2.11604 0.00045 0.00000 0.00129 0.00129 2.11733 A16 2.09667 0.00000 0.00000 0.00094 0.00094 2.09761 A17 2.05974 0.00000 0.00000 -0.00139 -0.00139 2.05834 A18 2.12677 0.00000 0.00000 0.00045 0.00045 2.12723 A19 2.15187 0.00000 0.00000 -0.00511 -0.00524 2.14663 A20 2.12857 0.00000 0.00000 -0.00192 -0.00205 2.12652 A21 1.95028 0.00001 0.00000 -0.00207 -0.00222 1.94806 A22 2.12668 0.00130 0.00000 0.00502 0.00467 2.13135 A23 1.69517 -0.00965 0.00000 -0.02522 -0.02502 1.67015 A24 2.15717 -0.00052 0.00000 0.00824 0.00713 2.16430 A25 1.70054 0.00751 0.00000 0.02441 0.02446 1.72500 A26 1.98140 -0.00023 0.00000 -0.00227 -0.00252 1.97888 A27 1.48746 0.00017 0.00000 -0.05249 -0.05233 1.43514 A28 2.14478 -0.01244 0.00000 -0.01606 -0.01606 2.12872 A29 2.25086 0.00001 0.00000 -0.00387 -0.00387 2.24699 D1 -0.02076 -0.00049 0.00000 0.00050 0.00050 -0.02026 D2 -3.14129 -0.00093 0.00000 -0.00014 -0.00014 -3.14143 D3 3.12181 0.00009 0.00000 0.00048 0.00048 3.12230 D4 0.00129 -0.00035 0.00000 -0.00016 -0.00016 0.00113 D5 0.00463 0.00037 0.00000 0.00050 0.00050 0.00514 D6 -3.13521 0.00047 0.00000 0.00069 0.00069 -3.13452 D7 -3.13790 -0.00019 0.00000 0.00052 0.00052 -3.13739 D8 0.00544 -0.00009 0.00000 0.00071 0.00071 0.00615 D9 0.00972 -0.00027 0.00000 -0.00035 -0.00035 0.00937 D10 3.03192 -0.00193 0.00000 -0.00402 -0.00402 3.02790 D11 3.13113 0.00016 0.00000 0.00027 0.00027 3.13139 D12 -0.12986 -0.00150 0.00000 -0.00340 -0.00340 -0.13326 D13 0.01614 0.00113 0.00000 -0.00078 -0.00078 0.01536 D14 3.01641 0.00030 0.00000 0.00477 0.00477 3.02118 D15 -3.00454 0.00244 0.00000 0.00286 0.00286 -3.00167 D16 -0.00427 0.00161 0.00000 0.00841 0.00842 0.00415 D17 2.78249 0.00074 0.00000 -0.01082 -0.01080 2.77169 D18 0.01173 0.00075 0.00000 0.02064 0.02062 0.03235 D19 -0.48358 -0.00075 0.00000 -0.01454 -0.01452 -0.49810 D20 3.02884 -0.00075 0.00000 0.01693 0.01691 3.04574 D21 -0.03253 -0.00128 0.00000 0.00181 0.00180 -0.03072 D22 3.12162 -0.00085 0.00000 0.00080 0.00079 3.12242 D23 -3.03310 0.00045 0.00000 -0.00410 -0.00409 -3.03719 D24 0.12105 0.00088 0.00000 -0.00511 -0.00510 0.11596 D25 -2.90742 0.00373 0.00000 0.01227 0.01231 -2.89512 D26 -1.10335 0.00672 0.00000 0.02632 0.02636 -1.07698 D27 0.44979 0.00048 0.00000 -0.05274 -0.05284 0.39696 D28 0.08977 0.00256 0.00000 0.01773 0.01778 0.10756 D29 1.89385 0.00555 0.00000 0.03179 0.03184 1.92569 D30 -2.83620 -0.00069 0.00000 -0.04727 -0.04736 -2.88356 D31 0.02245 0.00052 0.00000 -0.00163 -0.00163 0.02082 D32 -3.12096 0.00041 0.00000 -0.00183 -0.00183 -3.12279 D33 -3.13221 0.00007 0.00000 -0.00061 -0.00060 -3.13282 D34 0.00756 -0.00004 0.00000 -0.00081 -0.00080 0.00676 D35 1.00476 -0.00064 0.00000 -0.01188 -0.01113 0.99363 D36 -3.12212 0.00017 0.00000 -0.00694 -0.00683 -3.12895 D37 -1.14738 -0.00030 0.00000 -0.01566 -0.01652 -1.16390 D38 1.78705 0.00001 0.00000 0.02859 0.02859 1.81565 Item Value Threshold Converged? Maximum Force 0.012444 0.000450 NO RMS Force 0.002478 0.000300 NO Maximum Displacement 0.128108 0.001800 NO RMS Displacement 0.030107 0.001200 NO Predicted change in Energy=-2.736052D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.737995 -1.090850 -0.478348 2 6 0 1.593704 -1.540639 0.089226 3 6 0 0.596487 -0.622174 0.634222 4 6 0 0.871425 0.807772 0.535033 5 6 0 2.107988 1.227287 -0.115759 6 6 0 3.003814 0.328395 -0.587968 7 1 0 -1.236689 -0.545641 1.780705 8 1 0 3.489213 -1.777773 -0.868563 9 1 0 1.384567 -2.606076 0.176505 10 6 0 -0.611478 -1.092962 1.082812 11 6 0 -0.073243 1.732914 0.893893 12 1 0 2.285677 2.300366 -0.195961 13 1 0 3.934577 0.637638 -1.058199 14 1 0 0.013627 2.779007 0.625099 15 8 0 -1.477481 1.154464 -0.524465 16 16 0 -1.979486 -0.207510 -0.599407 17 8 0 -3.241349 -0.719746 -0.169957 18 1 0 -0.892799 1.530075 1.573283 19 1 0 -0.851257 -2.148595 1.075825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354198 0.000000 3 C 2.458358 1.461178 0.000000 4 C 2.848823 2.497091 1.459511 0.000000 5 C 2.429432 2.822750 2.503520 1.458977 0.000000 6 C 1.448079 2.437270 2.862263 2.457238 1.354065 7 H 4.604203 3.444161 2.163519 2.797779 4.233995 8 H 1.090165 2.136948 3.458560 3.938012 3.391884 9 H 2.134598 1.089272 2.183219 3.470766 3.911960 10 C 3.695429 2.459767 1.371880 2.472216 3.770361 11 C 4.214231 3.760631 2.462195 1.370060 2.456181 12 H 3.432882 3.913243 3.476177 2.182269 1.090644 13 H 2.180759 3.397228 3.948957 3.456912 2.138295 14 H 4.859586 4.630674 3.450774 2.151673 2.709807 15 O 4.776380 4.131873 2.966537 2.600017 3.609423 16 S 4.800997 3.875452 2.886073 3.231940 4.358899 17 O 5.998781 4.911087 3.922398 4.443560 5.692915 18 H 4.925556 4.220712 2.780645 2.170753 3.456771 19 H 4.051790 2.705701 2.149636 3.464129 4.644737 6 7 8 9 10 6 C 0.000000 7 H 4.935222 0.000000 8 H 2.179515 5.556161 0.000000 9 H 3.437659 3.699978 2.491543 0.000000 10 C 4.228723 1.085129 4.592657 2.663664 0.000000 11 C 3.692813 2.707740 5.303043 4.633216 2.882874 12 H 2.134961 4.941055 4.304893 5.002390 4.641491 13 H 1.087690 6.016770 2.463437 4.306823 5.314652 14 H 4.051944 3.735238 5.922412 5.574929 3.948721 15 O 4.557239 2.874395 5.777929 4.777483 2.895552 16 S 5.012045 2.516150 5.696037 4.203809 2.342077 17 O 6.346289 2.802509 6.848936 5.007732 2.936824 18 H 4.615044 2.114210 6.008868 4.923935 2.683287 19 H 4.874962 1.793007 4.770517 2.452952 1.082545 11 12 13 14 15 11 C 0.000000 12 H 2.659753 0.000000 13 H 4.590525 2.495394 0.000000 14 H 1.083562 2.462813 4.774181 0.000000 15 O 2.078035 3.947450 5.462816 2.486773 0.000000 16 S 3.103055 4.964254 5.991736 3.793573 1.453478 17 O 4.145384 6.298394 7.356995 4.844404 2.597993 18 H 1.083691 3.718371 5.569983 1.811213 2.209861 19 H 3.962892 5.590263 5.934758 5.023190 3.723342 16 17 18 19 16 S 0.000000 17 O 1.427974 0.000000 18 H 2.986749 3.690023 0.000000 19 H 2.801269 3.050593 3.712385 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.716708 -1.141513 -0.449368 2 6 0 1.562685 -1.555566 0.125648 3 6 0 0.582451 -0.605387 0.646554 4 6 0 0.885442 0.816230 0.514738 5 6 0 2.131301 1.196283 -0.142533 6 6 0 3.010394 0.269342 -0.591386 7 1 0 -1.251254 -0.466431 1.786305 8 1 0 3.455187 -1.851853 -0.821557 9 1 0 1.332620 -2.614402 0.237223 10 6 0 -0.635397 -1.041972 1.102947 11 6 0 -0.041737 1.767710 0.849536 12 1 0 2.330059 2.263535 -0.247291 13 1 0 3.947986 0.549344 -1.066348 14 1 0 0.066084 2.805348 0.556639 15 8 0 -1.454053 1.183709 -0.558489 16 16 0 -1.982379 -0.169619 -0.602915 17 8 0 -3.254883 -0.647030 -0.164826 18 1 0 -0.866500 1.596787 1.531399 19 1 0 -0.895712 -2.092614 1.119975 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0135933 0.6915813 0.5924752 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 337.4002305685 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: "H:\Desktop\labs\year_3\Comp_TS\xylylene_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 0.014555 0.000156 0.005984 Ang= 1.80 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) = -0.372182992669E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-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 0.000097156 0.000140867 -0.000048978 2 6 -0.000153515 0.000042725 0.000120553 3 6 0.000560850 0.000199365 -0.000043398 4 6 0.000639233 -0.000621133 -0.000316323 5 6 -0.000179299 0.000016170 0.000165690 6 6 0.000067358 -0.000180315 -0.000034280 7 1 0.000090353 -0.000015898 0.000229431 8 1 -0.000002183 -0.000001394 -0.000001134 9 1 0.000004071 0.000001825 -0.000000889 10 6 -0.000381024 -0.000038990 -0.000067893 11 6 -0.000738601 0.000149298 -0.000331087 12 1 0.000000790 -0.000002317 -0.000003035 13 1 -0.000006754 0.000000372 -0.000003396 14 1 0.000134280 0.000193042 0.000198370 15 8 0.000186653 0.000708331 0.000177037 16 16 -0.000213201 -0.000464936 -0.000330410 17 8 -0.000118994 -0.000018350 0.000032958 18 1 -0.000079096 0.000016501 0.000100850 19 1 0.000091925 -0.000125162 0.000155935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000738601 RMS 0.000245104 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 0.000925959 RMS 0.000240187 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 --- -0.08512 0.00700 0.00839 0.00903 0.01117 Eigenvalues --- 0.01656 0.01955 0.02275 0.02286 0.02466 Eigenvalues --- 0.02603 0.02784 0.03048 0.03257 0.04268 Eigenvalues --- 0.04964 0.06415 0.07005 0.07880 0.08429 Eigenvalues --- 0.10268 0.10697 0.10899 0.10951 0.11177 Eigenvalues --- 0.11209 0.14152 0.14843 0.15023 0.16478 Eigenvalues --- 0.19820 0.23457 0.25790 0.26251 0.26364 Eigenvalues --- 0.26658 0.27382 0.27498 0.27934 0.28060 Eigenvalues --- 0.29143 0.40505 0.41529 0.42394 0.45435 Eigenvalues --- 0.49591 0.61470 0.63791 0.67036 0.70735 Eigenvalues --- 0.84668 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 D27 1 -0.71294 -0.30262 -0.25224 0.21143 0.19060 A29 R7 D26 D30 R9 1 -0.16102 0.15479 0.14200 0.14157 0.13764 RFO step: Lambda0=5.159968625D-08 Lambda=-1.41214836D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00323786 RMS(Int)= 0.00000631 Iteration 2 RMS(Cart)= 0.00000758 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55906 0.00006 0.00000 0.00016 0.00016 2.55922 R2 2.73647 -0.00016 0.00000 -0.00020 -0.00021 2.73627 R3 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R4 2.76123 -0.00011 0.00000 -0.00020 -0.00020 2.76102 R5 2.05843 0.00000 0.00000 -0.00004 -0.00004 2.05838 R6 2.75808 -0.00007 0.00000 -0.00041 -0.00041 2.75767 R7 2.59248 0.00034 0.00000 0.00005 0.00005 2.59252 R8 2.75707 -0.00013 0.00000 -0.00063 -0.00063 2.75644 R9 2.58904 0.00093 0.00000 0.00114 0.00114 2.59017 R10 2.55881 0.00009 0.00000 0.00027 0.00027 2.55908 R11 2.06102 0.00000 0.00000 -0.00002 -0.00002 2.06100 R12 2.05544 0.00000 0.00000 -0.00005 -0.00005 2.05539 R13 2.05060 0.00009 0.00000 -0.00010 -0.00010 2.05049 R14 2.04571 0.00010 0.00000 0.00010 0.00010 2.04582 R15 2.04764 0.00015 0.00000 0.00041 0.00041 2.04805 R16 3.92692 0.00012 0.00000 -0.00387 -0.00387 3.92305 R17 2.04788 0.00012 0.00000 0.00052 0.00052 2.04840 R18 2.74668 0.00058 0.00000 0.00114 0.00114 2.74782 R19 2.69848 0.00012 0.00000 -0.00018 -0.00018 2.69830 A1 2.10874 -0.00003 0.00000 0.00006 0.00006 2.10880 A2 2.12117 0.00002 0.00000 -0.00011 -0.00011 2.12107 A3 2.05327 0.00002 0.00000 0.00005 0.00005 2.05332 A4 2.12261 0.00003 0.00000 -0.00017 -0.00017 2.12245 A5 2.11846 -0.00002 0.00000 0.00000 0.00000 2.11846 A6 2.04194 -0.00001 0.00000 0.00017 0.00017 2.04211 A7 2.05097 0.00001 0.00000 -0.00001 -0.00001 2.05097 A8 2.10271 -0.00012 0.00000 0.00044 0.00044 2.10315 A9 2.12270 0.00012 0.00000 -0.00030 -0.00030 2.12240 A10 2.06200 -0.00004 0.00000 0.00036 0.00036 2.06236 A11 2.11051 0.00035 0.00000 -0.00050 -0.00050 2.11001 A12 2.10258 -0.00030 0.00000 0.00046 0.00046 2.10304 A13 2.12398 0.00006 0.00000 -0.00019 -0.00019 2.12380 A14 2.04182 -0.00003 0.00000 0.00026 0.00026 2.04208 A15 2.11733 -0.00003 0.00000 -0.00007 -0.00007 2.11726 A16 2.09761 -0.00003 0.00000 -0.00004 -0.00004 2.09757 A17 2.05834 0.00002 0.00000 0.00011 0.00011 2.05845 A18 2.12723 0.00002 0.00000 -0.00007 -0.00007 2.12716 A19 2.14663 -0.00008 0.00000 -0.00009 -0.00009 2.14654 A20 2.12652 -0.00007 0.00000 -0.00027 -0.00027 2.12625 A21 1.94806 0.00003 0.00000 -0.00010 -0.00010 1.94796 A22 2.13135 -0.00008 0.00000 0.00013 0.00012 2.13146 A23 1.67015 0.00091 0.00000 0.00320 0.00319 1.67334 A24 2.16430 0.00004 0.00000 -0.00009 -0.00009 2.16421 A25 1.72500 -0.00053 0.00000 0.00300 0.00300 1.72801 A26 1.97888 -0.00002 0.00000 -0.00082 -0.00082 1.97805 A27 1.43514 -0.00005 0.00000 -0.00094 -0.00094 1.43419 A28 2.12872 0.00086 0.00000 -0.00075 -0.00075 2.12797 A29 2.24699 -0.00007 0.00000 -0.00028 -0.00028 2.24671 D1 -0.02026 0.00005 0.00000 0.00014 0.00014 -0.02013 D2 -3.14143 0.00010 0.00000 0.00008 0.00008 -3.14135 D3 3.12230 -0.00001 0.00000 0.00004 0.00004 3.12234 D4 0.00113 0.00004 0.00000 -0.00001 -0.00001 0.00112 D5 0.00514 -0.00004 0.00000 -0.00024 -0.00024 0.00490 D6 -3.13452 -0.00005 0.00000 -0.00023 -0.00023 -3.13474 D7 -3.13739 0.00002 0.00000 -0.00015 -0.00015 -3.13753 D8 0.00615 0.00001 0.00000 -0.00014 -0.00014 0.00601 D9 0.00937 0.00003 0.00000 0.00056 0.00056 0.00993 D10 3.02790 0.00019 0.00000 0.00175 0.00175 3.02965 D11 3.13139 -0.00001 0.00000 0.00061 0.00061 3.13200 D12 -0.13326 0.00015 0.00000 0.00180 0.00180 -0.13146 D13 0.01536 -0.00012 0.00000 -0.00112 -0.00112 0.01424 D14 3.02118 0.00000 0.00000 0.00163 0.00163 3.02281 D15 -3.00167 -0.00027 0.00000 -0.00238 -0.00238 -3.00405 D16 0.00415 -0.00014 0.00000 0.00037 0.00037 0.00451 D17 2.77169 -0.00028 0.00000 0.00006 0.00006 2.77175 D18 0.03235 0.00009 0.00000 0.00152 0.00152 0.03387 D19 -0.49810 -0.00012 0.00000 0.00132 0.00132 -0.49678 D20 3.04574 0.00025 0.00000 0.00279 0.00279 3.04853 D21 -0.03072 0.00014 0.00000 0.00107 0.00107 -0.02965 D22 3.12242 0.00009 0.00000 0.00067 0.00067 3.12308 D23 -3.03719 -0.00004 0.00000 -0.00159 -0.00159 -3.03877 D24 0.11596 -0.00009 0.00000 -0.00199 -0.00199 0.11396 D25 -2.89512 -0.00053 0.00000 -0.00903 -0.00903 -2.90415 D26 -1.07698 -0.00058 0.00000 -0.00322 -0.00321 -1.08020 D27 0.39696 -0.00003 0.00000 -0.00222 -0.00222 0.39474 D28 0.10756 -0.00038 0.00000 -0.00623 -0.00623 0.10133 D29 1.92569 -0.00043 0.00000 -0.00041 -0.00041 1.92528 D30 -2.88356 0.00012 0.00000 0.00058 0.00058 -2.88298 D31 0.02082 -0.00006 0.00000 -0.00039 -0.00039 0.02043 D32 -3.12279 -0.00005 0.00000 -0.00040 -0.00040 -3.12319 D33 -3.13282 0.00000 0.00000 0.00004 0.00004 -3.13278 D34 0.00676 0.00000 0.00000 0.00002 0.00002 0.00678 D35 0.99363 -0.00005 0.00000 -0.00366 -0.00366 0.98997 D36 -3.12895 -0.00002 0.00000 -0.00204 -0.00204 -3.13099 D37 -1.16390 0.00000 0.00000 -0.00323 -0.00323 -1.16713 D38 1.81565 0.00003 0.00000 0.00350 0.00350 1.81914 Item Value Threshold Converged? Maximum Force 0.000926 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.010945 0.001800 NO RMS Displacement 0.003238 0.001200 NO Predicted change in Energy=-7.034915D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.738946 -1.091215 -0.478012 2 6 0 1.594857 -1.541423 0.089836 3 6 0 0.597108 -0.623139 0.633875 4 6 0 0.870834 0.806688 0.532815 5 6 0 2.107174 1.226734 -0.117312 6 6 0 3.003851 0.328013 -0.588634 7 1 0 -1.234873 -0.545519 1.782044 8 1 0 3.490631 -1.777983 -0.867590 9 1 0 1.386491 -2.606923 0.177909 10 6 0 -0.610006 -1.093949 1.084800 11 6 0 -0.074658 1.731424 0.892842 12 1 0 2.284196 2.299852 -0.198327 13 1 0 3.934495 0.637611 -1.058809 14 1 0 0.014517 2.779090 0.630123 15 8 0 -1.481009 1.159808 -0.523196 16 16 0 -1.981803 -0.202984 -0.602961 17 8 0 -3.243307 -0.717563 -0.175582 18 1 0 -0.894041 1.527464 1.572542 19 1 0 -0.848111 -2.150034 1.081616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354282 0.000000 3 C 2.458223 1.461070 0.000000 4 C 2.848446 2.496810 1.459296 0.000000 5 C 2.429429 2.822777 2.503320 1.458643 0.000000 6 C 1.447970 2.437288 2.862103 2.456937 1.354206 7 H 4.604007 3.444237 2.163440 2.796970 4.232932 8 H 1.090161 2.136957 3.458401 3.937638 3.391930 9 H 2.134652 1.089249 2.183215 3.470533 3.911964 10 C 3.695656 2.460002 1.371904 2.471841 3.770107 11 C 4.214605 3.760801 2.462174 1.370661 2.456728 12 H 3.432835 3.913262 3.476019 2.182132 1.090635 13 H 2.180711 3.397275 3.948775 3.456569 2.138361 14 H 4.861042 4.632085 3.451751 2.152468 2.710660 15 O 4.783008 4.139252 2.972589 2.602118 3.611686 16 S 4.805209 3.881221 2.890860 3.232176 4.358862 17 O 6.001536 4.914980 3.925930 4.444246 5.693095 18 H 4.925530 4.220319 2.780236 2.171482 3.457359 19 H 4.052224 2.705943 2.149544 3.463836 4.644750 6 7 8 9 10 6 C 0.000000 7 H 4.934568 0.000000 8 H 2.179446 5.556071 0.000000 9 H 3.437628 3.700566 2.491509 0.000000 10 C 4.228750 1.085073 4.592925 2.664122 0.000000 11 C 3.693448 2.705780 5.303427 4.633286 2.882044 12 H 2.135040 4.939823 4.304897 5.002386 4.641197 13 H 1.087664 6.016030 2.463467 4.306831 5.314683 14 H 4.053303 3.733754 5.923970 5.576373 3.949328 15 O 4.561813 2.877995 5.785017 4.785642 2.902364 16 S 5.013872 2.522594 5.700717 4.211185 2.350357 17 O 6.347506 2.809930 6.851955 5.012950 2.943553 18 H 4.615510 2.111235 6.008791 4.923310 2.681487 19 H 4.875251 1.792946 4.771008 2.453341 1.082599 11 12 13 14 15 11 C 0.000000 12 H 2.660442 0.000000 13 H 4.591152 2.495388 0.000000 14 H 1.083779 2.463217 4.775421 0.000000 15 O 2.075989 3.947405 5.466924 2.487733 0.000000 16 S 3.101058 4.962526 5.993077 3.794543 1.454084 17 O 4.144805 6.297508 7.357814 4.846562 2.598279 18 H 1.083965 3.719375 5.570512 1.811132 2.207220 19 H 3.962270 5.590268 5.935125 5.024364 3.732431 16 17 18 19 16 S 0.000000 17 O 1.427879 0.000000 18 H 2.985045 3.689870 0.000000 19 H 2.813194 3.060962 3.710406 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719807 -1.137945 -0.451743 2 6 0 1.567078 -1.555086 0.123835 3 6 0 0.585239 -0.607422 0.645994 4 6 0 0.884696 0.814726 0.514224 5 6 0 2.129228 1.198269 -0.142796 6 6 0 3.010267 0.273557 -0.592856 7 1 0 -1.246571 -0.471952 1.789056 8 1 0 3.459569 -1.846406 -0.824952 9 1 0 1.339522 -2.614507 0.234782 10 6 0 -0.630719 -1.046583 1.105017 11 6 0 -0.044535 1.763885 0.852365 12 1 0 2.325573 2.266020 -0.246907 13 1 0 3.946934 0.556100 -1.068081 14 1 0 0.063761 2.803796 0.566998 15 8 0 -1.459038 1.186730 -0.553269 16 16 0 -1.984085 -0.168297 -0.604132 17 8 0 -3.255178 -0.650751 -0.167788 18 1 0 -0.868342 1.589525 1.534950 19 1 0 -0.887720 -2.098055 1.124474 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115509 0.6907859 0.5919357 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 337.3152192761 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: "H:\Desktop\labs\year_3\Comp_TS\xylylene_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001032 -0.000192 -0.000556 Ang= -0.14 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) = -0.372754069997E-02 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003644 -0.000004697 0.000002997 2 6 0.000006442 -0.000004563 -0.000008878 3 6 -0.000062209 -0.000004497 -0.000015159 4 6 0.000000816 0.000041821 0.000034412 5 6 0.000003966 -0.000006923 -0.000004907 6 6 -0.000003255 0.000005292 0.000000529 7 1 -0.000013107 -0.000008069 -0.000038799 8 1 -0.000000207 -0.000000062 0.000000140 9 1 -0.000000642 -0.000000042 -0.000000366 10 6 0.000005244 0.000034860 -0.000013881 11 6 -0.000044686 -0.000004826 -0.000031919 12 1 0.000000631 -0.000000236 0.000000182 13 1 0.000000277 0.000000319 0.000000618 14 1 0.000026644 -0.000005128 -0.000010232 15 8 0.000006609 -0.000050065 0.000039405 16 16 0.000060323 -0.000024699 0.000077547 17 8 0.000022581 0.000001041 -0.000000121 18 1 0.000018359 0.000000186 0.000003995 19 1 -0.000024143 0.000030287 -0.000035564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077547 RMS 0.000023849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330626 RMS 0.000077494 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 --- -0.08584 0.00507 0.00727 0.00899 0.01115 Eigenvalues --- 0.01631 0.01668 0.02174 0.02279 0.02380 Eigenvalues --- 0.02618 0.02772 0.03045 0.03252 0.04269 Eigenvalues --- 0.04962 0.06457 0.07007 0.07896 0.08451 Eigenvalues --- 0.10282 0.10709 0.10945 0.11120 0.11204 Eigenvalues --- 0.11319 0.14155 0.14843 0.15022 0.16478 Eigenvalues --- 0.19888 0.23669 0.25826 0.26252 0.26368 Eigenvalues --- 0.26665 0.27391 0.27498 0.27942 0.28060 Eigenvalues --- 0.29180 0.40509 0.41540 0.42486 0.45434 Eigenvalues --- 0.49689 0.61761 0.63791 0.67067 0.70769 Eigenvalues --- 0.86092 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 D27 1 0.73060 0.28673 0.24369 -0.21431 -0.16456 A29 R7 A25 D30 R9 1 0.16117 -0.15300 -0.14517 -0.13893 -0.13806 RFO step: Lambda0=6.373028799D-07 Lambda=-1.18944839D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00119850 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55922 0.00000 0.00000 -0.00005 -0.00005 2.55917 R2 2.73627 0.00002 0.00000 0.00007 0.00007 2.73634 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76102 0.00000 0.00000 0.00007 0.00007 2.76110 R5 2.05838 0.00000 0.00000 0.00001 0.00001 2.05839 R6 2.75767 -0.00005 0.00000 0.00019 0.00019 2.75786 R7 2.59252 -0.00002 0.00000 -0.00013 -0.00013 2.59239 R8 2.75644 -0.00001 0.00000 0.00014 0.00014 2.75658 R9 2.59017 -0.00010 0.00000 -0.00028 -0.00028 2.58989 R10 2.55908 0.00000 0.00000 -0.00007 -0.00007 2.55901 R11 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R12 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R13 2.05049 -0.00002 0.00000 0.00000 0.00000 2.05049 R14 2.04582 -0.00002 0.00000 -0.00001 -0.00001 2.04580 R15 2.04805 0.00000 0.00000 -0.00001 -0.00001 2.04804 R16 3.92305 -0.00012 0.00000 0.00308 0.00308 3.92613 R17 2.04840 -0.00001 0.00000 -0.00009 -0.00009 2.04831 R18 2.74782 -0.00001 0.00000 -0.00032 -0.00032 2.74750 R19 2.69830 -0.00002 0.00000 -0.00003 -0.00003 2.69826 A1 2.10880 0.00000 0.00000 -0.00001 -0.00001 2.10879 A2 2.12107 0.00000 0.00000 0.00003 0.00003 2.12109 A3 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12245 -0.00002 0.00000 0.00003 0.00003 2.12248 A5 2.11846 0.00001 0.00000 0.00000 0.00000 2.11846 A6 2.04211 0.00001 0.00000 -0.00003 -0.00003 2.04208 A7 2.05097 0.00001 0.00000 0.00001 0.00001 2.05098 A8 2.10315 0.00006 0.00000 -0.00011 -0.00011 2.10304 A9 2.12240 -0.00008 0.00000 0.00010 0.00010 2.12250 A10 2.06236 0.00003 0.00000 -0.00012 -0.00012 2.06224 A11 2.11001 -0.00019 0.00000 0.00017 0.00017 2.11017 A12 2.10304 0.00016 0.00000 -0.00003 -0.00003 2.10301 A13 2.12380 -0.00003 0.00000 0.00006 0.00006 2.12386 A14 2.04208 0.00001 0.00000 -0.00005 -0.00005 2.04202 A15 2.11726 0.00001 0.00000 -0.00001 -0.00001 2.11725 A16 2.09757 0.00000 0.00000 0.00002 0.00002 2.09760 A17 2.05845 0.00000 0.00000 -0.00003 -0.00003 2.05842 A18 2.12716 0.00000 0.00000 0.00001 0.00001 2.12716 A19 2.14654 0.00002 0.00000 0.00014 0.00014 2.14667 A20 2.12625 0.00002 0.00000 0.00016 0.00016 2.12641 A21 1.94796 -0.00001 0.00000 -0.00003 -0.00003 1.94793 A22 2.13146 0.00002 0.00000 -0.00028 -0.00028 2.13118 A23 1.67334 -0.00031 0.00000 -0.00036 -0.00036 1.67298 A24 2.16421 -0.00002 0.00000 0.00026 0.00026 2.16447 A25 1.72801 0.00026 0.00000 0.00163 0.00163 1.72963 A26 1.97805 0.00001 0.00000 0.00008 0.00008 1.97813 A27 1.43419 0.00001 0.00000 -0.00160 -0.00160 1.43259 A28 2.12797 -0.00033 0.00000 0.00028 0.00028 2.12825 A29 2.24671 0.00001 0.00000 0.00034 0.00034 2.24705 D1 -0.02013 -0.00002 0.00000 -0.00012 -0.00012 -0.02024 D2 -3.14135 -0.00003 0.00000 -0.00017 -0.00017 -3.14152 D3 3.12234 0.00000 0.00000 -0.00004 -0.00004 3.12230 D4 0.00112 -0.00001 0.00000 -0.00009 -0.00009 0.00102 D5 0.00490 0.00001 0.00000 -0.00004 -0.00004 0.00485 D6 -3.13474 0.00002 0.00000 -0.00001 -0.00001 -3.13475 D7 -3.13753 -0.00001 0.00000 -0.00012 -0.00012 -3.13765 D8 0.00601 0.00000 0.00000 -0.00008 -0.00008 0.00593 D9 0.00993 -0.00001 0.00000 0.00023 0.00023 0.01016 D10 3.02965 -0.00006 0.00000 0.00030 0.00030 3.02995 D11 3.13200 0.00001 0.00000 0.00028 0.00028 3.13229 D12 -0.13146 -0.00005 0.00000 0.00035 0.00035 -0.13111 D13 0.01424 0.00004 0.00000 -0.00019 -0.00019 0.01405 D14 3.02281 0.00000 0.00000 -0.00003 -0.00003 3.02278 D15 -3.00405 0.00008 0.00000 -0.00024 -0.00024 -3.00430 D16 0.00451 0.00005 0.00000 -0.00008 -0.00008 0.00444 D17 2.77175 0.00006 0.00000 0.00063 0.00063 2.77238 D18 0.03387 -0.00001 0.00000 -0.00018 -0.00018 0.03369 D19 -0.49678 0.00000 0.00000 0.00069 0.00069 -0.49609 D20 3.04853 -0.00007 0.00000 -0.00012 -0.00012 3.04841 D21 -0.02965 -0.00004 0.00000 0.00004 0.00004 -0.02961 D22 3.12308 -0.00003 0.00000 0.00002 0.00002 3.12310 D23 -3.03877 0.00002 0.00000 -0.00014 -0.00014 -3.03891 D24 0.11396 0.00003 0.00000 -0.00016 -0.00016 0.11380 D25 -2.90415 0.00012 0.00000 -0.00039 -0.00039 -2.90454 D26 -1.08020 0.00023 0.00000 0.00126 0.00126 -1.07894 D27 0.39474 0.00003 0.00000 -0.00091 -0.00091 0.39383 D28 0.10133 0.00008 0.00000 -0.00023 -0.00023 0.10110 D29 1.92528 0.00018 0.00000 0.00142 0.00142 1.92670 D30 -2.88298 -0.00002 0.00000 -0.00075 -0.00075 -2.88373 D31 0.02043 0.00002 0.00000 0.00008 0.00008 0.02052 D32 -3.12319 0.00001 0.00000 0.00004 0.00004 -3.12315 D33 -3.13278 0.00000 0.00000 0.00011 0.00011 -3.13267 D34 0.00678 0.00000 0.00000 0.00007 0.00007 0.00685 D35 0.98997 -0.00002 0.00000 -0.00213 -0.00213 0.98784 D36 -3.13099 -0.00002 0.00000 -0.00214 -0.00214 -3.13313 D37 -1.16713 -0.00002 0.00000 -0.00238 -0.00238 -1.16951 D38 1.81914 -0.00002 0.00000 0.00226 0.00226 1.82141 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.006783 0.001800 NO RMS Displacement 0.001198 0.001200 YES Predicted change in Energy=-2.760899D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.738517 -1.091240 -0.478233 2 6 0 1.594265 -1.541153 0.089453 3 6 0 0.596844 -0.622645 0.633821 4 6 0 0.870988 0.807221 0.532991 5 6 0 2.107576 1.226882 -0.117077 6 6 0 3.003935 0.327957 -0.588509 7 1 0 -1.235231 -0.544734 1.781852 8 1 0 3.489951 -1.778169 -0.868013 9 1 0 1.385432 -2.606600 0.177130 10 6 0 -0.610216 -1.093298 1.084843 11 6 0 -0.073950 1.732226 0.893210 12 1 0 2.284968 2.299956 -0.197938 13 1 0 3.934723 0.637308 -1.058576 14 1 0 0.016096 2.779888 0.630783 15 8 0 -1.482365 1.158737 -0.522409 16 16 0 -1.981290 -0.204534 -0.602594 17 8 0 -3.242363 -0.721152 -0.176466 18 1 0 -0.893864 1.528585 1.572288 19 1 0 -0.848725 -2.149283 1.081421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354253 0.000000 3 C 2.458253 1.461110 0.000000 4 C 2.848578 2.496942 1.459397 0.000000 5 C 2.429447 2.822794 2.503380 1.458717 0.000000 6 C 1.448008 2.437288 2.862136 2.457015 1.354169 7 H 4.604055 3.444287 2.163457 2.797068 4.233074 8 H 1.090162 2.136947 3.458440 3.937769 3.391931 9 H 2.134633 1.089255 2.183235 3.470658 3.911987 10 C 3.695568 2.459901 1.371834 2.471938 3.770178 11 C 4.214592 3.760848 2.462248 1.370511 2.456646 12 H 3.432854 3.913283 3.476087 2.182168 1.090639 13 H 2.180730 3.397264 3.948813 3.456650 2.138336 14 H 4.860774 4.631960 3.451740 2.152166 2.710242 15 O 4.783324 4.138772 2.972087 2.603018 3.613394 16 S 4.803987 3.879442 2.889691 3.232443 4.359301 17 O 5.999913 4.912849 3.925020 4.445099 5.693875 18 H 4.925679 4.220531 2.780418 2.171452 3.457401 19 H 4.052195 2.705924 2.149567 3.463972 4.644848 6 7 8 9 10 6 C 0.000000 7 H 4.934646 0.000000 8 H 2.179472 5.556122 0.000000 9 H 3.437642 3.700581 2.491510 0.000000 10 C 4.228730 1.085075 4.592827 2.663952 0.000000 11 C 3.693351 2.706068 5.303411 4.633355 2.882341 12 H 2.135004 4.940003 4.304891 5.002413 4.641313 13 H 1.087670 6.016118 2.463465 4.306831 5.314669 14 H 4.052879 3.734152 5.923677 5.576302 3.949684 15 O 4.563053 2.876196 5.785221 4.784494 2.900959 16 S 5.013603 2.521492 5.699232 4.208647 2.348870 17 O 6.347176 2.809753 6.849786 5.009634 2.942379 18 H 4.615560 2.111658 6.008954 4.923557 2.681851 19 H 4.875282 1.792922 4.770967 2.453230 1.082591 11 12 13 14 15 11 C 0.000000 12 H 2.660341 0.000000 13 H 4.591054 2.495354 0.000000 14 H 1.083777 2.462701 4.774958 0.000000 15 O 2.077619 3.949742 5.468474 2.490656 0.000000 16 S 3.102646 4.963585 5.992981 3.797044 1.453913 17 O 4.147543 6.299123 7.357587 4.850411 2.598317 18 H 1.083917 3.719367 5.570554 1.811137 2.207007 19 H 3.962551 5.590396 5.935154 5.024711 3.730518 16 17 18 19 16 S 0.000000 17 O 1.427860 0.000000 18 H 2.986019 3.692547 0.000000 19 H 2.810811 3.057997 3.710755 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718538 -1.139851 -0.450930 2 6 0 1.565357 -1.555325 0.124881 3 6 0 0.584517 -0.606234 0.646439 4 6 0 0.885395 0.815610 0.513515 5 6 0 2.130441 1.197247 -0.143806 6 6 0 3.010505 0.271276 -0.593069 7 1 0 -1.247288 -0.468070 1.789218 8 1 0 3.457547 -1.849358 -0.823646 9 1 0 1.336588 -2.614424 0.236461 10 6 0 -0.631694 -1.043933 1.105980 11 6 0 -0.042608 1.766016 0.850916 12 1 0 2.327908 2.264710 -0.248800 13 1 0 3.947512 0.552447 -1.068451 14 1 0 0.067292 2.805558 0.564831 15 8 0 -1.459614 1.186666 -0.553701 16 16 0 -1.983756 -0.168562 -0.603653 17 8 0 -3.254795 -0.651769 -0.168045 18 1 0 -0.867063 1.593215 1.533038 19 1 0 -0.889839 -2.095101 1.126218 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111488 0.6909051 0.5919634 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 337.3163549044 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: "H:\Desktop\labs\year_3\Comp_TS\xylylene_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000533 -0.000005 0.000199 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372774782784E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-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 0.000000405 0.000001798 -0.000003618 2 6 -0.000003277 0.000000849 0.000000630 3 6 0.000009881 0.000003687 -0.000010948 4 6 0.000015694 -0.000012987 0.000017255 5 6 -0.000002807 0.000000647 -0.000001298 6 6 0.000000574 -0.000002230 -0.000000908 7 1 0.000004526 0.000000318 0.000008917 8 1 0.000000344 0.000000185 0.000000367 9 1 0.000001666 -0.000000126 0.000003763 10 6 -0.000005388 -0.000005355 0.000005953 11 6 0.000004103 0.000015668 0.000022924 12 1 0.000000698 0.000000054 0.000002413 13 1 0.000000109 -0.000000268 -0.000000105 14 1 -0.000012317 -0.000001112 -0.000019244 15 8 0.000004693 0.000010487 -0.000010330 16 16 -0.000021633 -0.000001009 -0.000023316 17 8 -0.000002133 -0.000001697 0.000006004 18 1 0.000002985 -0.000004475 0.000002927 19 1 0.000001877 -0.000004435 -0.000001386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023316 RMS 0.000008244 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 0.000065347 RMS 0.000013672 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 --- -0.09033 0.00643 0.00735 0.00892 0.01114 Eigenvalues --- 0.01659 0.01878 0.02224 0.02279 0.02399 Eigenvalues --- 0.02580 0.02777 0.03045 0.03259 0.04263 Eigenvalues --- 0.04963 0.06454 0.07009 0.07894 0.08454 Eigenvalues --- 0.10283 0.10709 0.10945 0.11124 0.11205 Eigenvalues --- 0.11335 0.14155 0.14843 0.15023 0.16478 Eigenvalues --- 0.19892 0.23714 0.25835 0.26252 0.26368 Eigenvalues --- 0.26668 0.27392 0.27498 0.27942 0.28060 Eigenvalues --- 0.29206 0.40510 0.41540 0.42496 0.45435 Eigenvalues --- 0.49692 0.61786 0.63791 0.67066 0.70771 Eigenvalues --- 0.86142 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 D27 1 -0.73209 -0.28619 -0.24126 0.21276 0.16604 A29 R7 D30 R9 R6 1 -0.16021 0.15240 0.13782 0.13642 -0.13501 RFO step: Lambda0=1.848242197D-08 Lambda=-8.83357931D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034279 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00001 0.00001 2.55918 R2 2.73634 0.00000 0.00000 -0.00001 -0.00001 2.73632 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76110 0.00000 0.00000 -0.00001 -0.00001 2.76109 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75786 0.00001 0.00000 -0.00003 -0.00003 2.75783 R7 2.59239 0.00001 0.00000 0.00003 0.00003 2.59242 R8 2.75658 0.00000 0.00000 -0.00001 -0.00001 2.75656 R9 2.58989 0.00002 0.00000 0.00005 0.00005 2.58994 R10 2.55901 0.00000 0.00000 0.00001 0.00001 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R14 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R16 3.92613 0.00003 0.00000 -0.00029 -0.00029 3.92584 R17 2.04831 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.74750 0.00001 0.00000 0.00005 0.00005 2.74755 R19 2.69826 0.00000 0.00000 0.00002 0.00002 2.69828 A1 2.10879 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00001 0.00001 2.12248 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 A7 2.05098 0.00000 0.00000 -0.00001 -0.00001 2.05098 A8 2.10304 -0.00001 0.00000 -0.00002 -0.00002 2.10303 A9 2.12250 0.00001 0.00000 0.00002 0.00002 2.12252 A10 2.06224 -0.00001 0.00000 0.00001 0.00001 2.06225 A11 2.11017 0.00003 0.00000 -0.00002 -0.00002 2.11015 A12 2.10301 -0.00002 0.00000 -0.00002 -0.00002 2.10299 A13 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11724 A16 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A17 2.05842 0.00000 0.00000 0.00001 0.00001 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14667 0.00000 0.00000 -0.00004 -0.00004 2.14663 A20 2.12641 0.00000 0.00000 -0.00004 -0.00004 2.12637 A21 1.94793 0.00000 0.00000 0.00004 0.00004 1.94797 A22 2.13118 0.00000 0.00000 0.00003 0.00003 2.13121 A23 1.67298 0.00005 0.00000 0.00006 0.00006 1.67304 A24 2.16447 0.00000 0.00000 -0.00009 -0.00009 2.16438 A25 1.72963 -0.00005 0.00000 -0.00069 -0.00069 1.72895 A26 1.97813 0.00000 0.00000 0.00010 0.00010 1.97823 A27 1.43259 0.00000 0.00000 0.00038 0.00038 1.43297 A28 2.12825 0.00007 0.00000 0.00000 0.00000 2.12825 A29 2.24705 0.00000 0.00000 -0.00010 -0.00010 2.24694 D1 -0.02024 0.00000 0.00000 0.00011 0.00011 -0.02013 D2 -3.14152 0.00001 0.00000 0.00018 0.00018 -3.14134 D3 3.12230 0.00000 0.00000 0.00004 0.00004 3.12234 D4 0.00102 0.00000 0.00000 0.00010 0.00010 0.00113 D5 0.00485 0.00000 0.00000 0.00000 0.00000 0.00485 D6 -3.13475 0.00000 0.00000 -0.00005 -0.00005 -3.13480 D7 -3.13765 0.00000 0.00000 0.00007 0.00007 -3.13758 D8 0.00593 0.00000 0.00000 0.00002 0.00002 0.00595 D9 0.01016 0.00000 0.00000 -0.00013 -0.00013 0.01003 D10 3.02995 0.00001 0.00000 -0.00016 -0.00016 3.02979 D11 3.13229 0.00000 0.00000 -0.00019 -0.00019 3.13209 D12 -0.13111 0.00000 0.00000 -0.00022 -0.00022 -0.13133 D13 0.01405 0.00000 0.00000 0.00005 0.00005 0.01410 D14 3.02278 -0.00001 0.00000 -0.00027 -0.00027 3.02251 D15 -3.00430 -0.00001 0.00000 0.00008 0.00008 -3.00421 D16 0.00444 -0.00001 0.00000 -0.00024 -0.00024 0.00420 D17 2.77238 -0.00001 0.00000 -0.00021 -0.00021 2.77217 D18 0.03369 0.00000 0.00000 -0.00010 -0.00010 0.03360 D19 -0.49609 0.00000 0.00000 -0.00024 -0.00024 -0.49633 D20 3.04841 0.00000 0.00000 -0.00013 -0.00013 3.04828 D21 -0.02961 0.00001 0.00000 0.00005 0.00005 -0.02956 D22 3.12310 0.00000 0.00000 0.00010 0.00010 3.12320 D23 -3.03891 0.00000 0.00000 0.00037 0.00037 -3.03854 D24 0.11380 0.00000 0.00000 0.00042 0.00042 0.11422 D25 -2.90454 0.00000 0.00000 0.00080 0.00080 -2.90374 D26 -1.07894 -0.00003 0.00000 0.00002 0.00002 -1.07892 D27 0.39383 0.00000 0.00000 0.00051 0.00051 0.39434 D28 0.10110 0.00000 0.00000 0.00047 0.00047 0.10157 D29 1.92670 -0.00003 0.00000 -0.00031 -0.00031 1.92639 D30 -2.88373 0.00000 0.00000 0.00018 0.00018 -2.88354 D31 0.02052 0.00000 0.00000 -0.00008 -0.00008 0.02044 D32 -3.12315 0.00000 0.00000 -0.00003 -0.00003 -3.12318 D33 -3.13267 0.00000 0.00000 -0.00012 -0.00012 -3.13280 D34 0.00685 0.00000 0.00000 -0.00008 -0.00008 0.00677 D35 0.98784 0.00000 0.00000 0.00068 0.00068 0.98852 D36 -3.13313 0.00000 0.00000 0.00056 0.00056 -3.13257 D37 -1.16951 0.00001 0.00000 0.00076 0.00076 -1.16875 D38 1.82141 -0.00001 0.00000 -0.00104 -0.00104 1.82037 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001493 0.001800 YES RMS Displacement 0.000343 0.001200 YES Predicted change in Energy=-3.492665D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,15) 2.0776 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8246 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5296 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6458 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.609 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3788 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0026 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5125 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4954 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6104 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1579 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.904 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4938 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6882 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9994 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1834 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.939 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8775 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9952 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.8342 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6082 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1079 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.8547 -DE/DX = 0.0001 ! ! A24 A(4,11,18) 124.015 -DE/DX = 0.0 ! ! A25 A(14,11,15) 99.1007 -DE/DX = -0.0001 ! ! A26 A(14,11,18) 113.3387 -DE/DX = 0.0 ! ! A27 A(15,11,18) 82.0813 -DE/DX = 0.0 ! ! A28 A(11,15,16) 121.9399 -DE/DX = 0.0001 ! ! A29 A(15,16,17) 128.7463 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1598 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9957 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8946 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0587 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2781 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6078 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7742 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3399 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5822 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.6034 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4668 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.512 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8051 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1927 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1335 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2542 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8456 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 1.9305 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.4238 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 174.661 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6967 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9404 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.1168 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5203 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.4177 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -61.8186 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 22.5645 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.7925 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 110.3916 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.2253 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1754 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9433 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.489 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3923 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) 56.599 -DE/DX = 0.0 ! ! D36 D(14,11,15,16) -179.5151 -DE/DX = 0.0 ! ! D37 D(18,11,15,16) -67.0081 -DE/DX = 0.0 ! ! D38 D(11,15,16,17) 104.359 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.738517 -1.091240 -0.478233 2 6 0 1.594265 -1.541153 0.089453 3 6 0 0.596844 -0.622645 0.633821 4 6 0 0.870988 0.807221 0.532991 5 6 0 2.107576 1.226882 -0.117077 6 6 0 3.003935 0.327957 -0.588509 7 1 0 -1.235231 -0.544734 1.781852 8 1 0 3.489951 -1.778169 -0.868013 9 1 0 1.385432 -2.606600 0.177130 10 6 0 -0.610216 -1.093298 1.084843 11 6 0 -0.073950 1.732226 0.893210 12 1 0 2.284968 2.299956 -0.197938 13 1 0 3.934723 0.637308 -1.058576 14 1 0 0.016096 2.779888 0.630783 15 8 0 -1.482365 1.158737 -0.522409 16 16 0 -1.981290 -0.204534 -0.602594 17 8 0 -3.242363 -0.721152 -0.176466 18 1 0 -0.893864 1.528585 1.572288 19 1 0 -0.848725 -2.149283 1.081421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354253 0.000000 3 C 2.458253 1.461110 0.000000 4 C 2.848578 2.496942 1.459397 0.000000 5 C 2.429447 2.822794 2.503380 1.458717 0.000000 6 C 1.448008 2.437288 2.862136 2.457015 1.354169 7 H 4.604055 3.444287 2.163457 2.797068 4.233074 8 H 1.090162 2.136947 3.458440 3.937769 3.391931 9 H 2.134633 1.089255 2.183235 3.470658 3.911987 10 C 3.695568 2.459901 1.371834 2.471938 3.770178 11 C 4.214592 3.760848 2.462248 1.370511 2.456646 12 H 3.432854 3.913283 3.476087 2.182168 1.090639 13 H 2.180730 3.397264 3.948813 3.456650 2.138336 14 H 4.860774 4.631960 3.451740 2.152166 2.710242 15 O 4.783324 4.138772 2.972087 2.603018 3.613394 16 S 4.803987 3.879442 2.889691 3.232443 4.359301 17 O 5.999913 4.912849 3.925020 4.445099 5.693875 18 H 4.925679 4.220531 2.780418 2.171452 3.457401 19 H 4.052195 2.705924 2.149567 3.463972 4.644848 6 7 8 9 10 6 C 0.000000 7 H 4.934646 0.000000 8 H 2.179472 5.556122 0.000000 9 H 3.437642 3.700581 2.491510 0.000000 10 C 4.228730 1.085075 4.592827 2.663952 0.000000 11 C 3.693351 2.706068 5.303411 4.633355 2.882341 12 H 2.135004 4.940003 4.304891 5.002413 4.641313 13 H 1.087670 6.016118 2.463465 4.306831 5.314669 14 H 4.052879 3.734152 5.923677 5.576302 3.949684 15 O 4.563053 2.876196 5.785221 4.784494 2.900959 16 S 5.013603 2.521492 5.699232 4.208647 2.348870 17 O 6.347176 2.809753 6.849786 5.009634 2.942379 18 H 4.615560 2.111658 6.008954 4.923557 2.681851 19 H 4.875282 1.792922 4.770967 2.453230 1.082591 11 12 13 14 15 11 C 0.000000 12 H 2.660341 0.000000 13 H 4.591054 2.495354 0.000000 14 H 1.083777 2.462701 4.774958 0.000000 15 O 2.077619 3.949742 5.468474 2.490656 0.000000 16 S 3.102646 4.963585 5.992981 3.797044 1.453913 17 O 4.147543 6.299123 7.357587 4.850411 2.598317 18 H 1.083917 3.719367 5.570554 1.811137 2.207007 19 H 3.962551 5.590396 5.935154 5.024711 3.730518 16 17 18 19 16 S 0.000000 17 O 1.427860 0.000000 18 H 2.986019 3.692547 0.000000 19 H 2.810811 3.057997 3.710755 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718538 -1.139851 -0.450930 2 6 0 1.565357 -1.555325 0.124881 3 6 0 0.584517 -0.606234 0.646439 4 6 0 0.885395 0.815610 0.513515 5 6 0 2.130441 1.197247 -0.143806 6 6 0 3.010505 0.271276 -0.593069 7 1 0 -1.247288 -0.468070 1.789218 8 1 0 3.457547 -1.849358 -0.823646 9 1 0 1.336588 -2.614424 0.236461 10 6 0 -0.631694 -1.043933 1.105980 11 6 0 -0.042608 1.766016 0.850916 12 1 0 2.327908 2.264710 -0.248800 13 1 0 3.947512 0.552447 -1.068451 14 1 0 0.067292 2.805558 0.564831 15 8 0 -1.459614 1.186666 -0.553701 16 16 0 -1.983756 -0.168562 -0.603653 17 8 0 -3.254795 -0.651769 -0.168045 18 1 0 -0.867063 1.593215 1.533038 19 1 0 -0.889839 -2.095101 1.126218 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111488 0.6909051 0.5919634 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08057 -1.01846 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84892 -0.77590 -0.74767 -0.71677 Alpha occ. eigenvalues -- -0.63687 -0.61354 -0.59377 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54018 -0.53153 -0.51863 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48167 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40143 -0.38040 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03883 -0.01310 0.02282 0.03064 0.04074 Alpha virt. eigenvalues -- 0.08866 0.10093 0.13863 0.14011 0.15605 Alpha virt. eigenvalues -- 0.16548 0.17958 0.18550 0.18986 0.20314 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21235 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23444 0.27925 0.28865 Alpha virt. eigenvalues -- 0.29454 0.29989 0.33109 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055109 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259784 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795530 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142503 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069798 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221128 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821421 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858724 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839412 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543396 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089209 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856673 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845513 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852259 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638825 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.801856 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633175 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852388 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823299 Mulliken charges: 1 1 C -0.055109 2 C -0.259784 3 C 0.204470 4 C -0.142503 5 C -0.069798 6 C -0.221128 7 H 0.178579 8 H 0.141276 9 H 0.160588 10 C -0.543396 11 C -0.089209 12 H 0.143327 13 H 0.154487 14 H 0.147741 15 O -0.638825 16 S 1.198144 17 O -0.633175 18 H 0.147612 19 H 0.176701 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086167 2 C -0.099196 3 C 0.204470 4 C -0.142503 5 C 0.073529 6 C -0.066641 10 C -0.188115 11 C 0.206144 15 O -0.638825 16 S 1.198144 17 O -0.633175 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8214 Y= 0.5590 Z= -0.3788 Tot= 2.9011 N-N= 3.373163549044D+02 E-N=-6.031492372429D+02 KE=-3.430477965187D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RPM6|ZDO|C8H8O2S1|IA2514|17-Jan-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,2.7385169257,-1.0912399278,-0. 4782331772|C,1.5942653233,-1.5411532034,0.089453129|C,0.596844192,-0.6 226451848,0.6338206432|C,0.8709875415,0.8072211528,0.5329906746|C,2.10 75763096,1.2268824577,-0.1170774952|C,3.0039351098,0.3279568188,-0.588 5091238|H,-1.2352307356,-0.5447336713,1.7818520336|H,3.4899510088,-1.7 781688582,-0.8680134153|H,1.3854323546,-2.6066002778,0.1771302731|C,-0 .6102155695,-1.0932977731,1.0848431342|C,-0.0739500584,1.7322261896,0. 8932097148|H,2.2849682896,2.2999562422,-0.1979377026|H,3.9347229682,0. 637307517,-1.0585757739|H,0.0160957284,2.7798882556,0.6307834046|O,-1. 4823650954,1.1587368345,-0.5224090024|S,-1.9812896823,-0.204534155,-0. 6025939557|O,-3.2423629923,-0.7211520391,-0.1764660465|H,-0.8938638612 ,1.5285847512,1.5722883103|H,-0.8487247567,-2.1492831288,1.0814213752| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037277|RMSD=9.160e-009|RMSF =8.244e-006|Dipole=1.1054986,0.2439045,-0.1454372|PG=C01 [X(C8H8O2S1)] ||@ EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 17 16:11:38 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: "H:\Desktop\labs\year_3\Comp_TS\xylylene_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.7385169257,-1.0912399278,-0.4782331772 C,0,1.5942653233,-1.5411532034,0.089453129 C,0,0.596844192,-0.6226451848,0.6338206432 C,0,0.8709875415,0.8072211528,0.5329906746 C,0,2.1075763096,1.2268824577,-0.1170774952 C,0,3.0039351098,0.3279568188,-0.5885091238 H,0,-1.2352307356,-0.5447336713,1.7818520336 H,0,3.4899510088,-1.7781688582,-0.8680134153 H,0,1.3854323546,-2.6066002778,0.1771302731 C,0,-0.6102155695,-1.0932977731,1.0848431342 C,0,-0.0739500584,1.7322261896,0.8932097148 H,0,2.2849682896,2.2999562422,-0.1979377026 H,0,3.9347229682,0.637307517,-1.0585757739 H,0,0.0160957284,2.7798882556,0.6307834046 O,0,-1.4823650954,1.1587368345,-0.5224090024 S,0,-1.9812896823,-0.204534155,-0.6025939557 O,0,-3.2423629923,-0.7211520391,-0.1764660465 H,0,-0.8938638612,1.5285847512,1.5722883103 H,0,-0.8487247567,-2.1492831288,1.0814213752 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0776 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8246 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5296 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6458 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.609 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3788 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0026 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5125 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4954 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6104 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1579 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.904 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4938 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6882 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9994 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3092 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1834 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.939 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8775 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.9952 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.8342 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.6082 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.1079 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 95.8547 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 124.015 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 99.1007 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3387 calculate D2E/DX2 analytically ! ! A27 A(15,11,18) 82.0813 calculate D2E/DX2 analytically ! ! A28 A(11,15,16) 121.9399 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 128.7463 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1598 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9957 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8946 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0587 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2781 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6078 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7742 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3399 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5822 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.6034 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4668 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.512 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8051 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.1927 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1335 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2542 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 158.8456 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 1.9305 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -28.4238 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 174.661 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.6967 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.9404 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.1168 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.5203 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.4177 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -61.8186 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 22.5645 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.7925 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 110.3916 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -165.2253 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1754 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9433 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.489 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.3923 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) 56.599 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,16) -179.5151 calculate D2E/DX2 analytically ! ! D37 D(18,11,15,16) -67.0081 calculate D2E/DX2 analytically ! ! D38 D(11,15,16,17) 104.359 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.738517 -1.091240 -0.478233 2 6 0 1.594265 -1.541153 0.089453 3 6 0 0.596844 -0.622645 0.633821 4 6 0 0.870988 0.807221 0.532991 5 6 0 2.107576 1.226882 -0.117077 6 6 0 3.003935 0.327957 -0.588509 7 1 0 -1.235231 -0.544734 1.781852 8 1 0 3.489951 -1.778169 -0.868013 9 1 0 1.385432 -2.606600 0.177130 10 6 0 -0.610216 -1.093298 1.084843 11 6 0 -0.073950 1.732226 0.893210 12 1 0 2.284968 2.299956 -0.197938 13 1 0 3.934723 0.637308 -1.058576 14 1 0 0.016096 2.779888 0.630783 15 8 0 -1.482365 1.158737 -0.522409 16 16 0 -1.981290 -0.204534 -0.602594 17 8 0 -3.242363 -0.721152 -0.176466 18 1 0 -0.893864 1.528585 1.572288 19 1 0 -0.848725 -2.149283 1.081421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354253 0.000000 3 C 2.458253 1.461110 0.000000 4 C 2.848578 2.496942 1.459397 0.000000 5 C 2.429447 2.822794 2.503380 1.458717 0.000000 6 C 1.448008 2.437288 2.862136 2.457015 1.354169 7 H 4.604055 3.444287 2.163457 2.797068 4.233074 8 H 1.090162 2.136947 3.458440 3.937769 3.391931 9 H 2.134633 1.089255 2.183235 3.470658 3.911987 10 C 3.695568 2.459901 1.371834 2.471938 3.770178 11 C 4.214592 3.760848 2.462248 1.370511 2.456646 12 H 3.432854 3.913283 3.476087 2.182168 1.090639 13 H 2.180730 3.397264 3.948813 3.456650 2.138336 14 H 4.860774 4.631960 3.451740 2.152166 2.710242 15 O 4.783324 4.138772 2.972087 2.603018 3.613394 16 S 4.803987 3.879442 2.889691 3.232443 4.359301 17 O 5.999913 4.912849 3.925020 4.445099 5.693875 18 H 4.925679 4.220531 2.780418 2.171452 3.457401 19 H 4.052195 2.705924 2.149567 3.463972 4.644848 6 7 8 9 10 6 C 0.000000 7 H 4.934646 0.000000 8 H 2.179472 5.556122 0.000000 9 H 3.437642 3.700581 2.491510 0.000000 10 C 4.228730 1.085075 4.592827 2.663952 0.000000 11 C 3.693351 2.706068 5.303411 4.633355 2.882341 12 H 2.135004 4.940003 4.304891 5.002413 4.641313 13 H 1.087670 6.016118 2.463465 4.306831 5.314669 14 H 4.052879 3.734152 5.923677 5.576302 3.949684 15 O 4.563053 2.876196 5.785221 4.784494 2.900959 16 S 5.013603 2.521492 5.699232 4.208647 2.348870 17 O 6.347176 2.809753 6.849786 5.009634 2.942379 18 H 4.615560 2.111658 6.008954 4.923557 2.681851 19 H 4.875282 1.792922 4.770967 2.453230 1.082591 11 12 13 14 15 11 C 0.000000 12 H 2.660341 0.000000 13 H 4.591054 2.495354 0.000000 14 H 1.083777 2.462701 4.774958 0.000000 15 O 2.077619 3.949742 5.468474 2.490656 0.000000 16 S 3.102646 4.963585 5.992981 3.797044 1.453913 17 O 4.147543 6.299123 7.357587 4.850411 2.598317 18 H 1.083917 3.719367 5.570554 1.811137 2.207007 19 H 3.962551 5.590396 5.935154 5.024711 3.730518 16 17 18 19 16 S 0.000000 17 O 1.427860 0.000000 18 H 2.986019 3.692547 0.000000 19 H 2.810811 3.057997 3.710755 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718538 -1.139851 -0.450930 2 6 0 1.565357 -1.555325 0.124881 3 6 0 0.584517 -0.606234 0.646439 4 6 0 0.885395 0.815610 0.513515 5 6 0 2.130441 1.197247 -0.143806 6 6 0 3.010505 0.271276 -0.593069 7 1 0 -1.247288 -0.468070 1.789218 8 1 0 3.457547 -1.849358 -0.823646 9 1 0 1.336588 -2.614424 0.236461 10 6 0 -0.631694 -1.043933 1.105980 11 6 0 -0.042608 1.766016 0.850916 12 1 0 2.327908 2.264710 -0.248800 13 1 0 3.947512 0.552447 -1.068451 14 1 0 0.067292 2.805558 0.564831 15 8 0 -1.459614 1.186666 -0.553701 16 16 0 -1.983756 -0.168562 -0.603653 17 8 0 -3.254795 -0.651769 -0.168045 18 1 0 -0.867063 1.593215 1.533038 19 1 0 -0.889839 -2.095101 1.126218 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111488 0.6909051 0.5919634 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 337.3163549044 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: "H:\Desktop\labs\year_3\Comp_TS\xylylene_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.372774782619E-02 A.U. after 2 cycles NFock= 1 Conv=0.12D-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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.97D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08057 -1.01846 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84892 -0.77590 -0.74767 -0.71677 Alpha occ. eigenvalues -- -0.63687 -0.61354 -0.59377 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54018 -0.53153 -0.51863 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48167 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40143 -0.38040 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03883 -0.01310 0.02282 0.03064 0.04074 Alpha virt. eigenvalues -- 0.08866 0.10093 0.13863 0.14011 0.15605 Alpha virt. eigenvalues -- 0.16548 0.17958 0.18550 0.18986 0.20314 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21235 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23444 0.27925 0.28865 Alpha virt. eigenvalues -- 0.29454 0.29989 0.33109 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055109 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259784 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795530 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142503 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069798 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221128 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821421 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858724 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839412 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543396 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089209 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856673 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845513 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852259 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638825 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.801856 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633175 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852388 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823299 Mulliken charges: 1 1 C -0.055109 2 C -0.259784 3 C 0.204470 4 C -0.142503 5 C -0.069798 6 C -0.221128 7 H 0.178579 8 H 0.141276 9 H 0.160588 10 C -0.543396 11 C -0.089209 12 H 0.143327 13 H 0.154487 14 H 0.147741 15 O -0.638825 16 S 1.198144 17 O -0.633175 18 H 0.147612 19 H 0.176701 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086167 2 C -0.099196 3 C 0.204470 4 C -0.142503 5 C 0.073529 6 C -0.066641 10 C -0.188115 11 C 0.206144 15 O -0.638825 16 S 1.198144 17 O -0.633175 APT charges: 1 1 C 0.118545 2 C -0.407768 3 C 0.488748 4 C -0.429999 5 C 0.039127 6 C -0.438916 7 H 0.186829 8 H 0.172903 9 H 0.183923 10 C -0.885498 11 C 0.039246 12 H 0.161263 13 H 0.201001 14 H 0.185733 15 O -0.536346 16 S 1.399885 17 O -0.835884 18 H 0.129447 19 H 0.227744 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291448 2 C -0.223846 3 C 0.488748 4 C -0.429999 5 C 0.200390 6 C -0.237915 10 C -0.470925 11 C 0.354426 15 O -0.536346 16 S 1.399885 17 O -0.835884 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8214 Y= 0.5590 Z= -0.3788 Tot= 2.9011 N-N= 3.373163549044D+02 E-N=-6.031492372356D+02 KE=-3.430477965275D+01 Exact polarizability: 159.949 11.128 117.265 -17.456 0.061 47.184 Approx polarizability: 127.242 14.939 106.612 -18.810 -1.834 37.920 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 --- -351.4688 -2.5164 -1.7439 -0.7394 0.0295 0.3242 Low frequencies --- 0.5902 66.0841 95.9878 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2821984 37.4035806 41.2851383 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 -- -351.4688 66.0841 95.9878 Red. masses -- 7.2465 7.5113 5.8502 Frc consts -- 0.5274 0.0193 0.0318 IR Inten -- 33.3124 3.0364 0.9149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 2 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 3 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 4 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 5 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 6 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.02 0.03 7 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 8 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 9 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 10 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 11 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 12 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 13 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 14 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 15 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 16 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 17 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 18 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 19 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.05 -0.07 -0.18 4 5 6 A A A Frequencies -- 107.7750 158.3261 218.2671 Red. masses -- 4.9986 13.1317 5.5500 Frc consts -- 0.0342 0.1939 0.1558 IR Inten -- 3.9417 6.9614 38.8159 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.04 0.05 0.05 -0.08 -0.02 -0.01 0.06 2 6 0.13 -0.02 0.16 0.07 0.05 -0.03 -0.03 0.05 0.09 3 6 0.03 -0.08 0.08 0.10 0.04 0.05 -0.05 0.10 -0.06 4 6 -0.06 -0.06 0.06 0.11 0.03 0.01 0.09 0.09 0.07 5 6 -0.17 0.01 -0.11 0.11 0.04 0.02 0.06 0.03 -0.03 6 6 -0.14 0.07 -0.16 0.09 0.05 -0.04 -0.03 -0.02 -0.10 7 1 -0.06 -0.17 -0.05 0.17 0.08 0.15 -0.15 0.08 -0.22 8 1 0.11 0.09 0.08 0.00 0.04 -0.16 -0.01 -0.05 0.16 9 1 0.27 -0.04 0.32 0.07 0.05 -0.05 -0.03 0.06 0.21 10 6 0.03 -0.14 0.02 0.11 0.04 0.13 -0.18 0.13 -0.32 11 6 -0.07 -0.10 0.12 0.07 0.03 -0.05 0.18 0.11 0.22 12 1 -0.29 0.02 -0.22 0.12 0.04 0.06 0.09 0.02 -0.07 13 1 -0.24 0.12 -0.33 0.08 0.04 -0.04 -0.08 -0.08 -0.25 14 1 -0.11 -0.08 0.17 0.04 0.01 -0.14 0.22 0.13 0.33 15 8 0.16 -0.04 -0.10 0.12 -0.22 0.12 0.04 -0.13 0.09 16 16 0.03 0.01 -0.06 -0.11 -0.14 0.18 -0.01 -0.13 -0.06 17 8 -0.03 0.25 0.04 -0.47 0.23 -0.49 -0.04 0.00 0.08 18 1 -0.06 -0.16 0.12 0.11 0.06 0.00 0.12 0.06 0.13 19 1 0.07 -0.15 -0.02 0.16 0.04 0.20 -0.18 0.13 -0.37 7 8 9 A A A Frequencies -- 239.2692 291.7262 304.0039 Red. masses -- 3.7028 10.5612 10.8631 Frc consts -- 0.1249 0.5296 0.5915 IR Inten -- 8.2723 42.1710 109.5228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.15 -0.03 -0.01 -0.06 -0.01 0.02 0.01 2 6 0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 0.02 -0.05 3 6 0.09 0.00 0.13 0.05 0.02 0.06 0.01 0.03 0.03 4 6 0.08 -0.01 0.12 0.01 0.02 -0.06 0.04 0.01 -0.02 5 6 0.12 -0.01 0.19 0.03 0.00 -0.01 -0.01 0.03 -0.07 6 6 -0.03 -0.01 -0.12 0.05 -0.02 0.06 0.04 0.02 0.04 7 1 -0.06 -0.04 -0.11 0.02 0.23 -0.03 0.02 0.30 -0.02 8 1 -0.13 -0.01 -0.33 -0.10 -0.02 -0.19 -0.02 0.02 0.00 9 1 0.22 0.00 0.38 -0.04 0.00 -0.04 -0.10 0.03 -0.16 10 6 0.00 0.00 -0.08 0.09 0.06 0.19 0.05 0.12 0.18 11 6 -0.03 -0.02 -0.14 -0.07 -0.05 -0.06 -0.05 -0.07 0.01 12 1 0.24 -0.01 0.42 0.07 0.00 0.03 -0.05 0.03 -0.16 13 1 -0.10 0.00 -0.25 0.12 -0.03 0.18 0.08 0.00 0.11 14 1 -0.06 -0.05 -0.28 -0.23 -0.06 -0.18 -0.19 -0.07 -0.04 15 8 -0.05 0.03 -0.01 -0.27 0.00 0.39 0.46 -0.19 0.20 16 16 -0.08 0.04 -0.04 0.08 -0.16 -0.29 -0.25 0.13 -0.21 17 8 -0.02 -0.06 0.02 0.00 0.31 0.11 0.01 -0.22 0.09 18 1 -0.06 0.05 -0.14 0.05 -0.10 0.09 0.14 -0.14 0.24 19 1 0.00 0.00 -0.17 0.11 0.08 0.43 -0.03 0.15 0.34 10 11 12 A A A Frequencies -- 348.0175 419.6480 436.5300 Red. masses -- 2.7379 2.6538 2.5805 Frc consts -- 0.1954 0.2754 0.2897 IR Inten -- 15.6354 4.4571 8.3262 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.07 -0.09 -0.06 0.08 -0.05 0.15 2 6 0.03 -0.03 0.00 -0.03 0.04 0.07 -0.08 0.02 -0.13 3 6 0.05 -0.01 -0.04 0.06 0.15 0.03 0.03 0.07 -0.01 4 6 0.06 -0.02 -0.02 0.00 0.15 -0.06 0.08 0.07 0.15 5 6 0.04 0.01 0.00 0.04 0.01 -0.08 0.06 -0.01 0.05 6 6 0.02 -0.01 -0.03 0.03 -0.10 0.08 -0.07 -0.05 -0.12 7 1 0.14 0.46 0.00 -0.06 -0.31 -0.04 0.08 -0.15 0.11 8 1 0.04 0.00 0.00 -0.20 -0.14 -0.22 0.21 -0.07 0.48 9 1 0.04 -0.03 0.03 -0.12 0.06 0.14 -0.23 0.04 -0.29 10 6 -0.03 0.24 0.01 0.11 -0.08 -0.06 0.08 -0.03 0.02 11 6 -0.10 -0.21 0.11 -0.13 -0.01 0.09 -0.09 -0.01 -0.03 12 1 0.05 0.01 0.03 0.13 -0.02 -0.16 0.08 -0.02 -0.02 13 1 0.01 -0.01 -0.05 0.14 -0.16 0.24 -0.24 -0.07 -0.47 14 1 -0.29 -0.14 0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 15 8 -0.05 0.04 -0.09 0.01 0.00 -0.03 -0.02 0.01 0.00 16 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 17 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 18 1 -0.06 -0.48 0.10 -0.04 -0.28 0.13 -0.11 -0.07 -0.06 19 1 -0.21 0.29 0.20 0.34 -0.14 -0.22 0.13 -0.04 -0.13 13 14 15 A A A Frequencies -- 448.2448 489.3892 558.2137 Red. masses -- 2.8237 4.8021 6.7800 Frc consts -- 0.3343 0.6776 1.2447 IR Inten -- 7.5988 0.5115 1.3802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 -0.16 -0.08 0.25 -0.04 -0.13 2 6 -0.02 0.02 -0.06 0.13 -0.14 -0.06 0.12 0.33 -0.05 3 6 0.09 -0.02 0.22 0.18 -0.02 -0.08 -0.15 0.05 0.05 4 6 0.10 -0.03 0.19 -0.15 0.07 0.10 -0.16 0.02 0.06 5 6 -0.07 -0.02 -0.14 -0.18 -0.06 0.07 -0.03 -0.35 0.02 6 6 0.07 0.02 0.08 -0.17 -0.08 0.11 0.24 -0.08 -0.12 7 1 -0.05 -0.02 -0.01 0.28 0.36 -0.13 -0.15 -0.01 0.10 8 1 -0.11 0.02 -0.24 0.18 -0.03 -0.17 0.10 -0.22 -0.05 9 1 -0.16 0.01 -0.39 0.03 -0.11 -0.03 0.13 0.31 0.00 10 6 -0.05 0.04 -0.07 0.14 0.15 -0.09 -0.15 0.00 0.09 11 6 0.03 -0.03 -0.02 -0.07 0.20 0.04 -0.12 0.08 0.09 12 1 -0.30 -0.01 -0.52 -0.11 -0.08 -0.03 -0.01 -0.33 0.05 13 1 0.08 0.03 0.12 -0.18 0.08 0.14 0.18 0.17 -0.07 14 1 -0.05 -0.09 -0.29 0.11 0.16 -0.07 -0.07 0.09 0.12 15 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.01 16 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 17 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 18 1 0.07 0.08 0.05 -0.15 0.41 0.00 -0.14 0.10 0.08 19 1 -0.14 0.05 -0.26 -0.03 0.20 0.05 -0.13 0.00 0.11 16 17 18 A A A Frequencies -- 707.5330 712.6792 747.5185 Red. masses -- 1.4172 1.7341 1.1258 Frc consts -- 0.4180 0.5189 0.3706 IR Inten -- 21.3980 0.6776 7.5398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.03 0.00 0.05 0.00 0.00 -0.01 2 6 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 3 6 -0.04 0.01 -0.09 0.07 -0.01 0.16 0.03 0.00 0.05 4 6 0.05 0.01 0.11 -0.07 0.00 -0.14 -0.02 -0.01 -0.05 5 6 0.01 0.00 -0.02 0.02 0.00 0.03 -0.01 0.00 -0.01 6 6 0.03 0.00 0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.01 7 1 0.02 0.03 -0.01 -0.23 0.07 -0.29 0.29 -0.19 0.47 8 1 -0.09 -0.01 -0.14 -0.06 0.01 -0.12 0.05 0.00 0.09 9 1 0.05 0.01 0.12 -0.23 -0.01 -0.49 0.04 -0.01 0.08 10 6 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.00 0.04 0.04 11 6 -0.03 -0.02 -0.07 -0.01 0.01 -0.02 0.00 0.00 -0.01 12 1 -0.17 0.00 -0.37 0.04 0.00 0.09 0.05 0.00 0.10 13 1 -0.03 -0.01 -0.08 -0.10 0.00 -0.21 0.05 0.01 0.10 14 1 0.31 0.08 0.43 0.23 0.11 0.45 0.15 0.05 0.24 15 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.41 -0.08 -0.52 -0.20 -0.09 -0.27 -0.13 -0.04 -0.18 19 1 0.05 -0.02 0.14 0.10 -0.02 0.15 -0.28 0.09 -0.62 19 20 21 A A A Frequencies -- 813.8014 822.3779 855.4508 Red. masses -- 1.2855 5.2296 2.8849 Frc consts -- 0.5016 2.0838 1.2439 IR Inten -- 51.7267 5.3846 28.5360 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.21 0.22 0.12 0.04 -0.04 -0.02 2 6 0.04 0.01 0.05 -0.09 -0.19 0.07 0.06 -0.14 -0.04 3 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 -0.07 -0.11 0.04 4 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 -0.01 0.13 0.02 5 6 0.03 0.02 0.06 0.03 -0.22 0.01 0.11 0.10 -0.05 6 6 0.00 -0.01 0.07 0.29 0.09 -0.12 0.05 0.01 -0.02 7 1 0.15 -0.08 0.24 0.34 0.16 0.01 -0.10 0.18 -0.15 8 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 0.12 0.05 -0.04 9 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 0.17 -0.16 -0.04 10 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 -0.11 -0.09 0.04 11 6 0.02 0.01 0.01 -0.11 0.10 0.07 -0.07 0.12 0.01 12 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 0.18 0.08 -0.14 13 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 0.08 -0.11 -0.05 14 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.13 -0.03 15 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.02 16 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.04 -0.02 18 1 0.15 -0.02 0.17 -0.09 0.25 0.12 -0.13 -0.14 -0.11 19 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 -0.56 0.04 -0.05 22 23 24 A A A Frequencies -- 893.3934 897.8494 945.4588 Red. masses -- 4.4443 1.6022 1.5384 Frc consts -- 2.0900 0.7610 0.8102 IR Inten -- 84.2759 16.4934 6.3047 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.03 0.00 -0.07 -0.03 0.02 -0.01 2 6 0.06 -0.12 0.03 -0.04 -0.04 -0.11 -0.02 0.10 0.03 3 6 -0.02 -0.05 0.00 0.04 -0.01 0.08 0.03 -0.02 0.02 4 6 0.04 0.06 0.05 -0.03 0.00 -0.06 0.02 0.00 -0.01 5 6 0.06 0.09 -0.07 0.04 0.00 0.07 -0.03 -0.04 0.05 6 6 0.01 0.00 -0.07 0.04 0.00 0.06 -0.04 -0.02 0.00 7 1 0.14 -0.12 0.31 -0.15 -0.07 -0.06 0.46 0.40 -0.05 8 1 0.08 0.06 -0.08 0.20 0.03 0.33 -0.02 -0.06 0.18 9 1 -0.03 -0.13 -0.33 0.31 -0.04 0.53 -0.08 0.09 -0.02 10 6 -0.10 -0.07 0.04 -0.02 0.01 0.00 0.05 -0.11 -0.05 11 6 -0.06 0.11 0.02 0.00 0.03 0.00 0.06 0.04 -0.06 12 1 0.25 0.07 0.10 -0.22 0.00 -0.42 -0.10 -0.04 -0.12 13 1 0.21 -0.10 0.26 -0.16 0.01 -0.32 -0.01 0.03 0.11 14 1 0.06 0.17 0.30 -0.03 0.06 0.10 -0.23 0.12 0.20 15 8 0.10 0.29 -0.03 0.02 0.05 -0.01 0.01 0.02 0.00 16 16 0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 17 8 -0.19 -0.09 0.06 -0.04 -0.02 0.01 -0.01 -0.01 0.00 18 1 0.05 0.10 0.16 0.08 -0.04 0.08 0.17 -0.38 0.02 19 1 -0.03 -0.09 0.35 0.10 -0.02 0.02 -0.42 0.05 0.18 25 26 27 A A A Frequencies -- 955.6270 962.5759 985.6928 Red. masses -- 1.5445 1.5122 1.6817 Frc consts -- 0.8310 0.8255 0.9627 IR Inten -- 3.0078 1.4706 3.7769 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 2 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 3 6 0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 0.01 0.00 0.02 5 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 6 6 0.03 -0.02 0.05 0.02 0.00 0.07 0.06 0.00 0.12 7 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 8 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 9 1 0.04 0.08 0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 10 6 0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 11 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 12 1 0.21 0.06 0.16 0.23 -0.03 0.55 0.13 0.00 0.27 13 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 14 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 15 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 16 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 18 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 19 1 -0.30 0.04 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 28 29 30 A A A Frequencies -- 1040.5749 1058.0267 1106.3616 Red. masses -- 1.3831 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.4978 19.8259 4.0109 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.16 0.02 2 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 0.06 -0.01 3 6 0.02 0.00 0.04 0.00 0.00 0.01 0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.02 0.03 -0.01 5 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 -0.13 0.05 7 1 0.43 -0.20 0.55 0.11 -0.06 0.15 -0.06 -0.02 -0.02 8 1 0.01 0.02 -0.03 0.00 0.01 0.00 0.07 0.29 -0.03 9 1 0.07 -0.02 0.07 0.01 0.00 -0.01 0.53 -0.07 -0.28 10 6 -0.08 0.01 -0.09 -0.02 0.01 -0.03 0.00 0.02 0.01 11 6 -0.01 0.02 -0.01 0.08 0.01 0.09 -0.01 -0.01 0.01 12 1 0.04 0.01 0.01 -0.03 -0.01 -0.02 0.49 -0.18 -0.27 13 1 0.01 -0.02 0.00 -0.01 0.04 0.02 -0.04 -0.34 0.02 14 1 0.06 0.04 0.11 -0.38 -0.10 -0.47 0.05 -0.02 -0.02 15 8 -0.03 -0.05 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 16 16 -0.03 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 17 8 0.07 0.03 -0.02 -0.04 -0.02 0.01 0.01 0.00 0.00 18 1 0.07 0.02 0.10 -0.43 -0.16 -0.56 -0.02 0.05 0.01 19 1 0.31 -0.08 0.54 0.11 -0.02 0.13 0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1166.9193 1178.5678 1194.4464 Red. masses -- 1.3699 11.5627 1.0587 Frc consts -- 1.0991 9.4627 0.8900 IR Inten -- 11.9663 266.7471 1.8150 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 3 6 -0.02 0.08 0.02 -0.01 0.02 0.01 -0.01 0.04 0.01 4 6 0.05 0.06 -0.04 0.00 0.04 0.01 -0.03 -0.03 0.01 5 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 0.01 -0.01 -0.01 6 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.04 0.05 -0.01 0.11 -0.12 0.20 0.03 0.03 -0.01 8 1 0.34 0.45 -0.17 0.13 0.19 -0.07 0.36 0.48 -0.18 9 1 -0.29 0.02 0.15 -0.11 0.02 0.06 -0.24 0.08 0.12 10 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 0.01 0.00 0.00 12 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 -0.27 0.05 0.14 13 1 -0.13 0.53 0.07 -0.05 0.21 0.02 0.14 -0.63 -0.08 14 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 -0.03 0.01 0.01 15 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 16 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 17 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 18 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 -0.04 -0.01 19 1 -0.18 0.01 0.07 -0.03 0.01 0.25 -0.02 0.01 0.00 34 35 36 A A A Frequencies -- 1271.4402 1301.9123 1322.5909 Red. masses -- 1.3234 1.1476 1.2030 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0052 27.1220 23.0253 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 -0.02 0.02 0.01 2 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 -0.02 0.04 0.01 3 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 0.03 -0.06 -0.02 4 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 0.04 -0.03 -0.02 5 6 0.00 -0.03 0.00 0.03 0.03 -0.02 0.04 0.00 -0.02 6 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.01 -0.06 0.01 7 1 0.11 0.13 -0.01 0.33 0.51 -0.10 -0.11 -0.16 0.02 8 1 0.05 0.05 -0.03 0.13 0.15 -0.06 0.08 0.14 -0.04 9 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 -0.07 0.05 0.04 10 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 0.02 0.02 0.00 11 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 12 1 -0.57 0.11 0.29 0.12 0.00 -0.06 -0.21 0.05 0.11 13 1 -0.03 0.08 0.02 -0.02 0.16 0.01 -0.08 0.23 0.04 14 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 -0.52 0.14 0.33 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 0.01 -0.01 0.09 0.01 -0.12 0.61 -0.01 19 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 -0.10 0.04 0.07 37 38 39 A A A Frequencies -- 1359.6704 1382.1764 1448.0875 Red. masses -- 1.9047 1.9545 6.5214 Frc consts -- 2.0747 2.2000 8.0571 IR Inten -- 7.2026 14.5140 16.7575 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 0.01 0.14 -0.01 0.00 0.19 0.00 2 6 0.08 -0.09 -0.04 0.06 -0.01 -0.03 0.18 -0.15 -0.09 3 6 -0.04 0.09 0.03 0.04 -0.09 -0.02 -0.11 0.35 0.06 4 6 0.08 0.06 -0.05 0.07 0.07 -0.03 -0.25 -0.28 0.12 5 6 -0.10 -0.06 0.05 0.05 -0.02 -0.03 0.22 0.06 -0.12 6 6 -0.03 0.07 0.01 -0.04 -0.14 0.02 -0.07 -0.18 0.03 7 1 0.13 0.23 -0.02 0.04 0.17 -0.03 0.06 0.04 0.00 8 1 -0.28 -0.36 0.14 -0.14 -0.09 0.07 -0.29 -0.25 0.14 9 1 -0.21 0.01 0.11 -0.45 0.13 0.22 -0.07 -0.02 0.04 10 6 -0.06 -0.04 0.02 -0.08 -0.02 0.04 0.05 -0.02 -0.03 11 6 0.04 -0.07 -0.01 -0.06 0.05 0.03 0.05 0.01 -0.02 12 1 0.13 -0.09 -0.06 -0.48 0.10 0.25 -0.02 0.05 0.02 13 1 0.08 -0.42 -0.04 -0.09 0.15 0.05 -0.15 0.39 0.08 14 1 -0.27 0.03 0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 15 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.45 -0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 19 1 0.11 -0.08 -0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 40 41 42 A A A Frequencies -- 1572.7887 1651.1518 1658.8370 Red. masses -- 8.3369 9.6258 9.8551 Frc consts -- 12.1505 15.4619 15.9778 IR Inten -- 140.3233 98.3954 18.0445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.05 -0.05 0.00 0.02 0.35 0.24 -0.17 2 6 0.17 0.03 -0.08 -0.03 0.02 0.01 -0.32 -0.13 0.16 3 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 -0.21 -0.05 0.09 4 6 -0.24 0.39 0.09 -0.37 0.26 0.15 -0.06 0.09 0.02 5 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 -0.25 0.26 0.13 6 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 0.20 -0.37 -0.10 7 1 0.15 -0.18 0.13 -0.15 0.14 0.05 0.10 -0.07 -0.04 8 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 0.19 -0.03 -0.10 9 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 -0.09 -0.16 0.04 10 6 0.20 0.14 -0.14 -0.32 -0.12 0.15 0.18 0.06 -0.08 11 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 0.08 -0.08 -0.03 12 1 -0.22 0.01 0.10 -0.07 0.08 0.02 -0.01 0.18 0.00 13 1 -0.07 0.08 0.03 0.06 0.09 -0.03 0.17 -0.10 -0.09 14 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 -0.05 0.02 15 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 16 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.22 0.06 0.05 0.19 0.06 -0.08 0.06 0.02 -0.03 19 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 0.09 0.03 43 44 45 A A A Frequencies -- 1734.2847 2707.7452 2709.9220 Red. masses -- 9.6142 1.0962 1.0939 Frc consts -- 17.0374 4.7355 4.7331 IR Inten -- 48.6775 34.8045 63.6147 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.01 -0.01 -0.07 0.06 0.07 -0.49 0.40 0.53 8 1 -0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 9 1 0.04 -0.18 -0.02 0.00 -0.01 0.00 -0.01 -0.05 0.01 10 6 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.03 -0.07 -0.04 11 6 0.01 -0.02 -0.01 -0.05 -0.05 0.05 0.01 0.01 -0.01 12 1 -0.11 -0.14 0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 13 1 -0.09 -0.25 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.00 0.03 0.59 -0.14 0.00 -0.09 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.01 0.59 0.08 -0.49 -0.08 -0.01 0.07 19 1 0.00 -0.02 0.00 0.02 0.07 0.00 0.16 0.52 -0.03 46 47 48 A A A Frequencies -- 2743.8961 2746.8356 2756.4943 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5790 50.2146 71.9629 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 2 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 7 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 8 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 9 1 0.08 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.12 0.67 -0.07 0.11 0.62 -0.06 0.02 0.11 -0.01 13 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 19 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 49 50 51 A A A Frequencies -- 2761.2415 2765.5661 2776.0189 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7465 4.8424 4.7896 IR Inten -- 225.1148 209.3356 112.0211 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 2 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 -0.01 0.00 0.00 7 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 -0.29 0.28 0.33 8 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 0.08 -0.08 -0.04 9 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 -0.04 -0.17 0.02 10 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.04 0.04 -0.03 11 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 12 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 0.01 0.08 -0.01 13 1 -0.19 -0.05 0.09 0.65 0.19 -0.33 0.11 0.03 -0.05 14 1 0.07 0.69 -0.19 0.02 0.22 -0.06 0.02 0.17 -0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 -0.10 -0.02 0.09 19 1 0.03 0.11 0.00 0.06 0.23 0.00 -0.19 -0.76 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.368302612.140593048.73789 X 0.99981 -0.00228 -0.01923 Y 0.00237 0.99999 0.00493 Z 0.01921 -0.00497 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) 0.09652 0.03316 0.02841 Rotational constants (GHZ): 2.01115 0.69091 0.59196 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.9 (Joules/Mol) 82.76791 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.08 138.10 155.06 227.80 314.04 (Kelvin) 344.25 419.73 437.39 500.72 603.78 628.07 644.92 704.12 803.14 1017.98 1025.39 1075.51 1170.88 1183.22 1230.80 1285.39 1291.80 1360.30 1374.93 1384.93 1418.19 1497.15 1522.26 1591.81 1678.93 1695.69 1718.54 1829.32 1873.16 1902.91 1956.26 1988.64 2083.47 2262.89 2375.64 2386.69 2495.25 3895.84 3898.97 3947.85 3952.08 3965.98 3972.81 3979.03 3994.07 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142127 Thermal correction to Enthalpy= 0.143071 Thermal correction to Gibbs Free Energy= 0.095804 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138399 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.224 99.481 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.868 Vibration 1 0.597 1.970 4.267 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.857399D-44 -44.066817 -101.467596 Total V=0 0.400324D+17 16.602411 38.228464 Vib (Bot) 0.104660D-57 -57.980221 -133.504393 Vib (Bot) 1 0.312253D+01 0.494506 1.138643 Vib (Bot) 2 0.213969D+01 0.330350 0.760660 Vib (Bot) 3 0.190125D+01 0.279040 0.642514 Vib (Bot) 4 0.127755D+01 0.106377 0.244942 Vib (Bot) 5 0.906902D+00 -0.042440 -0.097721 Vib (Bot) 6 0.819772D+00 -0.086307 -0.198730 Vib (Bot) 7 0.654905D+00 -0.183822 -0.423265 Vib (Bot) 8 0.624157D+00 -0.204706 -0.471354 Vib (Bot) 9 0.530825D+00 -0.275048 -0.633322 Vib (Bot) 10 0.418533D+00 -0.378270 -0.870999 Vib (Bot) 11 0.397104D+00 -0.401096 -0.923558 Vib (Bot) 12 0.383120D+00 -0.416666 -0.959408 Vib (Bot) 13 0.338982D+00 -0.469823 -1.081807 Vib (Bot) 14 0.278912D+00 -0.554532 -1.276858 Vib (V=0) 0.488660D+03 2.689007 6.191667 Vib (V=0) 1 0.366231D+01 0.563755 1.298093 Vib (V=0) 2 0.269733D+01 0.430934 0.992263 Vib (V=0) 3 0.246590D+01 0.391976 0.902557 Vib (V=0) 4 0.187191D+01 0.272284 0.626957 Vib (V=0) 5 0.153560D+01 0.186279 0.428923 Vib (V=0) 6 0.146022D+01 0.164419 0.378588 Vib (V=0) 7 0.132395D+01 0.121873 0.280623 Vib (V=0) 8 0.129973D+01 0.113854 0.262158 Vib (V=0) 9 0.122923D+01 0.089633 0.206388 Vib (V=0) 10 0.115205D+01 0.061472 0.141544 Vib (V=0) 11 0.113851D+01 0.056336 0.129718 Vib (V=0) 12 0.112991D+01 0.053042 0.122134 Vib (V=0) 13 0.110408D+01 0.042999 0.099010 Vib (V=0) 14 0.107253D+01 0.030410 0.070022 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956952D+06 5.980890 13.771508 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000407 0.000001800 -0.000003618 2 6 -0.000003279 0.000000850 0.000000633 3 6 0.000009886 0.000003690 -0.000010950 4 6 0.000015698 -0.000012991 0.000017253 5 6 -0.000002811 0.000000648 -0.000001297 6 6 0.000000575 -0.000002233 -0.000000908 7 1 0.000004527 0.000000318 0.000008917 8 1 0.000000344 0.000000185 0.000000368 9 1 0.000001667 -0.000000126 0.000003763 10 6 -0.000005394 -0.000005355 0.000005952 11 6 0.000004097 0.000015670 0.000022922 12 1 0.000000698 0.000000054 0.000002412 13 1 0.000000109 -0.000000268 -0.000000106 14 1 -0.000012317 -0.000001113 -0.000019245 15 8 0.000004695 0.000010491 -0.000010326 16 16 -0.000021630 -0.000001011 -0.000023315 17 8 -0.000002134 -0.000001700 0.000006004 18 1 0.000002985 -0.000004475 0.000002928 19 1 0.000001877 -0.000004435 -0.000001385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023315 RMS 0.000008244 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 0.000065341 RMS 0.000013671 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 --- -0.04903 0.00557 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02338 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04256 Eigenvalues --- 0.04717 0.06361 0.07159 0.08029 0.08475 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11381 0.14281 0.14804 0.14990 0.16466 Eigenvalues --- 0.20328 0.24760 0.26095 0.26240 0.26410 Eigenvalues --- 0.26901 0.27406 0.27554 0.27991 0.28044 Eigenvalues --- 0.31131 0.40350 0.41658 0.43526 0.45664 Eigenvalues --- 0.49734 0.64046 0.64536 0.67276 0.71106 Eigenvalues --- 0.96985 Eigenvectors required to have negative eigenvalues: R16 D19 D17 D27 R18 1 -0.74612 -0.32290 -0.27502 0.21048 0.16761 D30 A29 R7 R6 R9 1 0.16654 -0.15377 0.12874 -0.11357 0.11274 Angle between quadratic step and forces= 75.48 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031725 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73634 0.00000 0.00000 -0.00001 -0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75786 0.00001 0.00000 -0.00001 -0.00001 2.75785 R7 2.59239 0.00001 0.00000 0.00001 0.00001 2.59240 R8 2.75658 0.00000 0.00000 -0.00001 -0.00001 2.75657 R9 2.58989 0.00002 0.00000 0.00004 0.00004 2.58993 R10 2.55901 0.00000 0.00000 0.00001 0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05049 0.00000 0.00000 -0.00001 -0.00001 2.05049 R14 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R16 3.92613 0.00003 0.00000 -0.00011 -0.00011 3.92602 R17 2.04831 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.74750 0.00001 0.00000 0.00003 0.00003 2.74753 R19 2.69826 0.00000 0.00000 0.00001 0.00001 2.69828 A1 2.10879 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00001 0.00001 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04207 A7 2.05098 0.00000 0.00000 -0.00001 -0.00001 2.05097 A8 2.10304 -0.00001 0.00000 -0.00001 -0.00001 2.10303 A9 2.12250 0.00001 0.00000 0.00002 0.00002 2.12252 A10 2.06224 -0.00001 0.00000 0.00000 0.00000 2.06225 A11 2.11017 0.00003 0.00000 -0.00002 -0.00002 2.11016 A12 2.10301 -0.00002 0.00000 -0.00003 -0.00003 2.10299 A13 2.12386 0.00000 0.00000 0.00001 0.00001 2.12387 A14 2.04202 0.00000 0.00000 -0.00001 -0.00001 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A17 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14667 0.00000 0.00000 -0.00003 -0.00003 2.14664 A20 2.12641 0.00000 0.00000 -0.00003 -0.00003 2.12638 A21 1.94793 0.00000 0.00000 0.00004 0.00004 1.94797 A22 2.13118 0.00000 0.00000 0.00003 0.00003 2.13122 A23 1.67298 0.00005 0.00000 0.00007 0.00007 1.67305 A24 2.16447 0.00000 0.00000 -0.00009 -0.00009 2.16438 A25 1.72963 -0.00005 0.00000 -0.00061 -0.00061 1.72903 A26 1.97813 0.00000 0.00000 0.00009 0.00009 1.97823 A27 1.43259 0.00000 0.00000 0.00030 0.00030 1.43289 A28 2.12825 0.00007 0.00000 -0.00002 -0.00002 2.12823 A29 2.24705 0.00000 0.00000 -0.00008 -0.00008 2.24697 D1 -0.02024 0.00000 0.00000 0.00012 0.00012 -0.02013 D2 -3.14152 0.00001 0.00000 0.00018 0.00018 -3.14134 D3 3.12230 0.00000 0.00000 0.00004 0.00004 3.12234 D4 0.00102 0.00000 0.00000 0.00010 0.00010 0.00113 D5 0.00485 0.00000 0.00000 -0.00001 -0.00001 0.00484 D6 -3.13475 0.00000 0.00000 -0.00006 -0.00006 -3.13481 D7 -3.13765 0.00000 0.00000 0.00006 0.00006 -3.13759 D8 0.00593 0.00000 0.00000 0.00001 0.00001 0.00595 D9 0.01016 0.00000 0.00000 -0.00012 -0.00012 0.01004 D10 3.02995 0.00001 0.00000 -0.00012 -0.00012 3.02983 D11 3.13229 0.00000 0.00000 -0.00018 -0.00018 3.13211 D12 -0.13111 0.00000 0.00000 -0.00019 -0.00019 -0.13130 D13 0.01405 0.00000 0.00000 0.00002 0.00002 0.01407 D14 3.02278 -0.00001 0.00000 -0.00029 -0.00029 3.02249 D15 -3.00430 -0.00001 0.00000 0.00003 0.00003 -3.00427 D16 0.00444 -0.00001 0.00000 -0.00028 -0.00028 0.00415 D17 2.77238 -0.00001 0.00000 -0.00013 -0.00013 2.77225 D18 0.03369 0.00000 0.00000 -0.00010 -0.00010 0.03359 D19 -0.49609 0.00000 0.00000 -0.00013 -0.00013 -0.49622 D20 3.04841 0.00000 0.00000 -0.00011 -0.00011 3.04830 D21 -0.02961 0.00001 0.00000 0.00008 0.00008 -0.02953 D22 3.12310 0.00000 0.00000 0.00012 0.00012 3.12322 D23 -3.03891 0.00000 0.00000 0.00039 0.00039 -3.03852 D24 0.11380 0.00000 0.00000 0.00043 0.00043 0.11423 D25 -2.90454 0.00000 0.00000 0.00073 0.00073 -2.90380 D26 -1.07894 -0.00003 0.00000 0.00005 0.00005 -1.07889 D27 0.39383 0.00000 0.00000 0.00046 0.00046 0.39428 D28 0.10110 0.00000 0.00000 0.00041 0.00041 0.10151 D29 1.92670 -0.00003 0.00000 -0.00027 -0.00027 1.92643 D30 -2.88373 0.00000 0.00000 0.00014 0.00014 -2.88359 D31 0.02052 0.00000 0.00000 -0.00009 -0.00009 0.02043 D32 -3.12315 0.00000 0.00000 -0.00004 -0.00004 -3.12319 D33 -3.13267 0.00000 0.00000 -0.00013 -0.00013 -3.13280 D34 0.00685 0.00000 0.00000 -0.00008 -0.00008 0.00677 D35 0.98784 0.00000 0.00000 0.00062 0.00062 0.98846 D36 -3.13313 0.00000 0.00000 0.00053 0.00053 -3.13260 D37 -1.16951 0.00001 0.00000 0.00071 0.00071 -1.16881 D38 1.82141 -0.00001 0.00000 -0.00099 -0.00099 1.82041 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001325 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-3.349153D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,15) 2.0776 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8246 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5296 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6458 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.609 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3788 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0026 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5125 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4954 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6104 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1579 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.904 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4938 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6882 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9994 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1834 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.939 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8775 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9952 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.8342 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6082 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1079 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.8547 -DE/DX = 0.0001 ! ! A24 A(4,11,18) 124.015 -DE/DX = 0.0 ! ! A25 A(14,11,15) 99.1007 -DE/DX = -0.0001 ! ! A26 A(14,11,18) 113.3387 -DE/DX = 0.0 ! ! A27 A(15,11,18) 82.0813 -DE/DX = 0.0 ! ! A28 A(11,15,16) 121.9399 -DE/DX = 0.0001 ! ! A29 A(15,16,17) 128.7463 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1598 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9957 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8946 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0587 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2781 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6078 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7742 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3399 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5822 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.6034 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4668 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.512 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8051 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1927 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1335 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2542 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8456 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 1.9305 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.4238 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 174.661 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6967 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9404 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.1168 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5203 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.4177 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -61.8186 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 22.5645 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.7925 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 110.3916 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.2253 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1754 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9433 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.489 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3923 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) 56.599 -DE/DX = 0.0 ! ! D36 D(14,11,15,16) -179.5151 -DE/DX = 0.0 ! ! D37 D(18,11,15,16) -67.0081 -DE/DX = 0.0 ! ! 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0000223,0.00000091,-0.00000453,-0.00000032,-0.00000892,-0.00000034,-0. 00000019,-0.00000037,-0.00000167,0.00000013,-0.00000376,0.00000539,0.0 0000535,-0.00000595,-0.00000410,-0.00001567,-0.00002292,-0.00000070,-0 .00000005,-0.00000241,-0.00000011,0.00000027,0.00000011,0.00001232,0.0 0000111,0.00001924,-0.00000469,-0.00001049,0.00001033,0.00002163,0.000 00101,0.00002332,0.00000213,0.00000170,-0.00000600,-0.00000299,0.00000 448,-0.00000293,-0.00000188,0.00000444,0.00000139|||@ EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 17 16:11:45 2017.