Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6056. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exe rcise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_3_pm6.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 0.65605 0.72992 -0.64526 C 0.65604 -0.72993 -0.64526 C 1.80164 -1.41358 -0.05877 C 2.85283 -0.724 0.44645 C 2.85284 0.72399 0.44645 C 1.80165 1.41358 -0.05878 C -0.48514 1.41322 -0.99086 C -0.48516 -1.41321 -0.99084 H 1.7839 -2.50333 -0.05893 H 3.71958 -1.23183 0.86827 H 3.71959 1.23182 0.86827 H 1.78391 2.50332 -0.05894 H -0.60153 2.46559 -0.7584 H -0.60154 -2.46558 -0.75838 S -1.81079 -0.00001 0.37048 H -1.17754 1.09227 -1.76334 H -1.17754 -1.09226 -1.76334 O -1.42184 0.00003 1.74026 O -3.12575 -0.00001 -0.18047 Add virtual bond connecting atoms S15 and C7 Dist= 4.48D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.47D+00. Add virtual bond connecting atoms S15 and H16 Dist= 4.69D+00. Add virtual bond connecting atoms S15 and H17 Dist= 4.69D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.084 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3681 calculate D2E/DX2 analytically ! ! R15 R(7,16) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.084 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3681 calculate D2E/DX2 analytically ! ! R18 R(8,17) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(15,16) 2.4794 calculate D2E/DX2 analytically ! ! R20 R(15,17) 2.4794 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.4239 calculate D2E/DX2 analytically ! ! R22 R(15,19) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9772 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8151 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3814 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9774 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8148 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3815 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4123 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1426 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4376 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5942 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6236 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7816 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5942 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7816 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6236 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4124 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1425 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4376 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.193 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3503 calculate D2E/DX2 analytically ! ! A21 A(1,7,16) 124.1543 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 113.3272 calculate D2E/DX2 analytically ! ! A23 A(13,7,16) 111.7795 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 121.1927 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 91.351 calculate D2E/DX2 analytically ! ! A26 A(2,8,17) 124.1538 calculate D2E/DX2 analytically ! ! A27 A(14,8,15) 113.3272 calculate D2E/DX2 analytically ! ! A28 A(14,8,17) 111.7795 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 73.2794 calculate D2E/DX2 analytically ! ! A30 A(7,15,17) 67.9865 calculate D2E/DX2 analytically ! ! A31 A(7,15,18) 113.5833 calculate D2E/DX2 analytically ! ! A32 A(7,15,19) 107.107 calculate D2E/DX2 analytically ! ! A33 A(8,15,16) 67.9867 calculate D2E/DX2 analytically ! ! A34 A(8,15,18) 113.5851 calculate D2E/DX2 analytically ! ! A35 A(8,15,19) 107.1069 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 52.277 calculate D2E/DX2 analytically ! ! A37 A(16,15,18) 139.2992 calculate D2E/DX2 analytically ! ! A38 A(16,15,19) 84.4325 calculate D2E/DX2 analytically ! ! A39 A(17,15,18) 139.3012 calculate D2E/DX2 analytically ! ! A40 A(17,15,19) 84.4324 calculate D2E/DX2 analytically ! ! A41 A(18,15,19) 128.5855 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.738 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.7385 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0004 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.4522 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.5306 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.0215 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -9.9613 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 163.9598 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 45.4503 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,16) -36.8279 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -5.421 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -123.9305 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,16) 153.7914 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.452 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.5308 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.021 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.9618 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -163.9605 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -45.4505 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) 36.8296 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 5.4201 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 123.93 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) -153.7899 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.4898 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -178.8018 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.5352 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.1732 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0001 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.7192 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.7194 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0001 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.4898 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.5353 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 178.8018 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.1731 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -50.4058 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,17) -77.1666 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,18) 58.542 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,19) -153.6382 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,8) -175.4598 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 157.7794 calculate D2E/DX2 analytically ! ! D43 D(13,7,15,18) -66.512 calculate D2E/DX2 analytically ! ! D44 D(13,7,15,19) 81.3078 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) 50.4058 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,16) 77.1664 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,18) -58.5398 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,19) 153.6384 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 175.4598 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -157.7795 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,18) 66.5143 calculate D2E/DX2 analytically ! ! D52 D(14,8,15,19) -81.3076 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 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 0.656048 0.729923 -0.645262 2 6 0 0.656044 -0.729925 -0.645256 3 6 0 1.801642 -1.413583 -0.058774 4 6 0 2.852832 -0.723998 0.446452 5 6 0 2.852836 0.723987 0.446450 6 6 0 1.801651 1.413576 -0.058780 7 6 0 -0.485140 1.413221 -0.990860 8 6 0 -0.485157 -1.413214 -0.990843 9 1 0 1.783898 -2.503330 -0.058929 10 1 0 3.719581 -1.231834 0.868274 11 1 0 3.719586 1.231820 0.868271 12 1 0 1.783913 2.503324 -0.058940 13 1 0 -0.601525 2.465590 -0.758399 14 1 0 -0.601544 -2.465584 -0.758382 15 16 0 -1.810793 -0.000005 0.370483 16 1 0 -1.177544 1.092266 -1.763337 17 1 0 -1.177543 -1.092262 -1.763338 18 8 0 -1.421838 0.000029 1.740260 19 8 0 -3.125746 -0.000008 -0.180473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459848 0.000000 3 C 2.500194 1.457307 0.000000 4 C 2.851594 2.453108 1.354910 0.000000 5 C 2.453110 2.851592 2.435049 1.447985 0.000000 6 C 1.457309 2.500193 2.827159 2.435049 1.354910 7 C 1.374280 2.452513 3.753529 4.216115 3.699052 8 C 2.452511 1.374283 2.469454 3.699055 4.216116 9 H 3.474156 2.181926 1.089891 2.136364 3.437093 10 H 3.940116 3.453686 2.137976 1.089534 2.180463 11 H 3.453686 3.940114 3.396480 2.180463 1.089533 12 H 2.181927 3.474155 3.916947 3.437094 2.136365 13 H 2.146353 3.435927 4.616565 4.853630 4.051846 14 H 3.435928 2.146354 2.715043 4.051847 4.853630 15 S 2.765834 2.765826 3.902839 4.720099 4.720103 16 H 2.177945 2.816475 4.249749 4.942258 4.611155 17 H 2.816471 2.177943 3.447365 4.611151 4.942254 18 O 3.246702 3.246708 3.952929 4.524484 4.524478 19 O 3.879535 3.879528 5.127588 6.054799 6.054803 6 7 8 9 10 6 C 0.000000 7 C 2.469451 0.000000 8 C 3.753528 2.826435 0.000000 9 H 3.916946 4.621299 2.684293 0.000000 10 H 3.396480 5.303996 4.600982 2.494650 0.000000 11 H 2.137974 4.600978 5.303996 4.307892 2.463654 12 H 1.089892 2.684288 4.621298 5.006654 4.307893 13 H 2.715042 1.084004 3.887505 5.556048 5.915147 14 H 4.616565 3.887509 1.084005 2.486160 4.779150 15 S 3.902849 2.368083 2.368054 4.401458 5.687727 16 H 3.447370 1.085890 2.711748 4.960187 6.025666 17 H 4.249746 2.711750 1.085890 3.696790 5.561177 18 O 3.952916 3.214581 3.214584 4.447542 5.358361 19 O 5.127599 3.102699 3.102670 5.512350 7.033901 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 4.779147 2.486158 0.000000 14 H 5.915147 5.556048 4.931174 0.000000 15 S 5.687730 4.401474 2.969152 2.969124 0.000000 16 H 5.561180 3.696793 1.796585 3.741658 2.479364 17 H 6.025661 4.960185 3.741659 1.796587 2.479359 18 O 5.358350 4.447521 3.604886 3.604905 1.423929 19 O 7.033906 5.512367 3.575593 3.575561 1.425712 16 17 18 19 16 H 0.000000 17 H 2.184528 0.000000 18 O 3.678023 3.678040 0.000000 19 O 2.737519 2.737513 2.567590 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656048 -0.729923 -0.645262 2 6 0 -0.656044 0.729925 -0.645256 3 6 0 -1.801642 1.413583 -0.058774 4 6 0 -2.852832 0.723998 0.446452 5 6 0 -2.852836 -0.723987 0.446450 6 6 0 -1.801651 -1.413576 -0.058780 7 6 0 0.485140 -1.413221 -0.990860 8 6 0 0.485157 1.413214 -0.990843 9 1 0 -1.783898 2.503330 -0.058929 10 1 0 -3.719581 1.231834 0.868274 11 1 0 -3.719586 -1.231820 0.868271 12 1 0 -1.783913 -2.503324 -0.058940 13 1 0 0.601525 -2.465590 -0.758399 14 1 0 0.601544 2.465584 -0.758382 15 16 0 1.810793 0.000005 0.370483 16 1 0 1.177544 -1.092266 -1.763337 17 1 0 1.177543 1.092262 -1.763338 18 8 0 1.421838 -0.000029 1.740260 19 8 0 3.125746 0.000008 -0.180473 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052590 0.7011174 0.6546350 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 337.7112804818 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) = 0.400173604362E-02 A.U. after 22 cycles NFock= 21 Conv=0.41D-08 -V/T= 1.0001 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=1.45D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=9.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.64D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.04D-08 Max=8.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.32D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.83D-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 -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30213 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948783 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948792 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172171 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125511 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172172 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412621 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412616 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844513 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.834116 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834117 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659680 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824297 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824297 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643888 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.672854 Mulliken charges: 1 1 C 0.051217 2 C 0.051208 3 C -0.172171 4 C -0.125512 5 C -0.125511 6 C -0.172172 7 C -0.412621 8 C -0.412616 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155487 13 H 0.165884 14 H 0.165883 15 S 1.340320 16 H 0.175703 17 H 0.175703 18 O -0.643888 19 O -0.672854 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051217 2 C 0.051208 3 C -0.016685 4 C 0.024715 5 C 0.024716 6 C -0.016686 7 C -0.071034 8 C -0.071030 15 S 1.340320 18 O -0.643888 19 O -0.672854 APT charges: 1 1 C 0.051217 2 C 0.051208 3 C -0.172171 4 C -0.125512 5 C -0.125511 6 C -0.172172 7 C -0.412621 8 C -0.412616 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155487 13 H 0.165884 14 H 0.165883 15 S 1.340320 16 H 0.175703 17 H 0.175703 18 O -0.643888 19 O -0.672854 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051217 2 C 0.051208 3 C -0.016685 4 C 0.024715 5 C 0.024716 6 C -0.016686 7 C -0.071034 8 C -0.071030 15 S 1.340320 18 O -0.643888 19 O -0.672854 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2224 Y= 0.0001 Z= -1.9529 Tot= 3.7680 N-N= 3.377112804818D+02 E-N=-6.035215040020D+02 KE=-3.434124232369D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.062 0.000 83.331 -27.285 0.000 56.605 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 -0.000008218 0.000008251 -0.000003772 2 6 -0.000010736 -0.000008935 -0.000004490 3 6 0.000003405 -0.000000803 0.000003331 4 6 -0.000001166 -0.000003916 -0.000000277 5 6 -0.000001563 0.000003680 -0.000000576 6 6 0.000002994 0.000001239 0.000002907 7 6 0.000013230 0.000000537 -0.000006574 8 6 0.000016630 -0.000000815 -0.000007125 9 1 0.000000034 -0.000000146 -0.000000156 10 1 -0.000000055 -0.000000014 -0.000000146 11 1 0.000000405 0.000000153 0.000000103 12 1 0.000000081 -0.000000293 -0.000000094 13 1 -0.000000635 -0.000000373 0.000000619 14 1 -0.000001025 0.000001025 0.000000964 15 16 -0.000009036 0.000001048 0.000008583 16 1 -0.000001185 -0.000000455 0.000002460 17 1 -0.000001779 0.000000482 0.000002773 18 8 0.000000122 -0.000000491 0.000001643 19 8 -0.000001503 -0.000000175 -0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016630 RMS 0.000004534 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009251 RMS 0.000001849 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04099 0.00609 0.00667 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01806 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04569 0.06616 0.07902 0.10307 Eigenvalues --- 0.10514 0.10922 0.11043 0.11050 0.11630 Eigenvalues --- 0.14792 0.14917 0.15919 0.22737 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35680 0.38931 0.42780 Eigenvalues --- 0.49749 0.52279 0.55780 0.59525 0.63731 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R17 R14 D21 D11 D24 1 -0.52912 -0.52911 0.29146 -0.29145 0.24289 D14 R20 R19 A29 R5 1 -0.24289 -0.11452 -0.11452 0.10809 0.09879 RFO step: Lambda0=4.868579481D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 0.00001 0.00000 -0.00001 -0.00001 2.75870 R2 2.75391 0.00000 0.00000 -0.00001 -0.00001 2.75391 R3 2.59701 -0.00001 0.00000 0.00002 0.00002 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73630 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47503 0.00001 0.00000 -0.00019 -0.00019 4.47484 R15 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 4.47497 0.00001 0.00000 -0.00014 -0.00014 4.47484 R18 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R19 4.68532 0.00000 0.00000 -0.00005 -0.00005 4.68526 R20 4.68531 0.00000 0.00000 -0.00005 -0.00005 4.68526 R21 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R22 2.69420 0.00000 0.00000 0.00001 0.00001 2.69421 A1 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A2 2.09117 0.00000 0.00000 -0.00002 -0.00002 2.09115 A3 2.11850 0.00000 0.00000 0.00001 0.00001 2.11851 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09116 0.00000 0.00000 -0.00002 -0.00002 2.09115 A6 2.11851 0.00000 0.00000 0.00001 0.00001 2.11851 A7 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A20 1.59436 0.00000 0.00000 0.00004 0.00004 1.59440 A21 2.16690 0.00000 0.00000 -0.00001 -0.00001 2.16689 A22 1.97793 0.00000 0.00000 -0.00005 -0.00005 1.97789 A23 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A24 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A25 1.59438 0.00000 0.00000 0.00003 0.00003 1.59440 A26 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A27 1.97793 0.00000 0.00000 -0.00005 -0.00005 1.97789 A28 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A29 1.27897 0.00000 0.00000 0.00003 0.00003 1.27900 A30 1.18659 0.00000 0.00000 0.00003 0.00003 1.18662 A31 1.98240 0.00000 0.00000 0.00001 0.00001 1.98242 A32 1.86937 0.00000 0.00000 0.00003 0.00003 1.86940 A33 1.18659 0.00000 0.00000 0.00003 0.00003 1.18662 A34 1.98243 0.00000 0.00000 -0.00002 -0.00002 1.98242 A35 1.86937 0.00000 0.00000 0.00004 0.00004 1.86940 A36 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A37 2.43123 0.00000 0.00000 0.00002 0.00002 2.43125 A38 1.47363 0.00000 0.00000 0.00003 0.00003 1.47366 A39 2.43126 0.00000 0.00000 -0.00001 -0.00001 2.43125 A40 1.47362 0.00000 0.00000 0.00003 0.00003 1.47366 A41 2.24424 0.00000 0.00000 -0.00005 -0.00005 2.24419 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.96249 0.00000 0.00000 -0.00004 -0.00004 2.96244 D3 -2.96250 0.00000 0.00000 0.00005 0.00005 -2.96244 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.02535 0.00000 0.00000 0.00000 0.00000 0.02534 D6 -3.13340 0.00000 0.00000 -0.00001 -0.00001 -3.13341 D7 2.98489 0.00000 0.00000 -0.00006 -0.00006 2.98483 D8 -0.17386 0.00000 0.00000 -0.00006 -0.00006 -0.17392 D9 2.86164 0.00000 0.00000 -0.00007 -0.00007 2.86157 D10 0.79326 0.00000 0.00000 -0.00003 -0.00003 0.79322 D11 -0.64277 0.00000 0.00000 -0.00014 -0.00014 -0.64290 D12 -0.09461 0.00000 0.00000 -0.00001 -0.00001 -0.09463 D13 -2.16299 0.00000 0.00000 0.00002 0.00002 -2.16298 D14 2.68417 0.00000 0.00000 -0.00008 -0.00008 2.68408 D15 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D16 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D17 -2.98488 0.00000 0.00000 0.00005 0.00005 -2.98483 D18 0.17387 0.00000 0.00000 0.00005 0.00005 0.17392 D19 -2.86165 0.00000 0.00000 0.00008 0.00008 -2.86157 D20 -0.79326 0.00000 0.00000 0.00004 0.00004 -0.79322 D21 0.64280 0.00000 0.00000 0.00011 0.00011 0.64290 D22 0.09460 0.00000 0.00000 0.00003 0.00003 0.09463 D23 2.16299 0.00000 0.00000 -0.00001 -0.00001 2.16298 D24 -2.68414 0.00000 0.00000 0.00006 0.00006 -2.68408 D25 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D26 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D27 -3.13348 0.00000 0.00000 -0.00001 -0.00001 -3.13348 D28 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D31 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D34 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D35 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D37 -0.87975 0.00000 0.00000 0.00002 0.00002 -0.87973 D38 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D39 1.02175 0.00000 0.00000 0.00001 0.00001 1.02176 D40 -2.68149 0.00000 0.00000 -0.00002 -0.00002 -2.68151 D41 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D42 2.75377 0.00000 0.00000 0.00002 0.00002 2.75379 D43 -1.16085 0.00000 0.00000 0.00001 0.00001 -1.16084 D44 1.41909 0.00000 0.00000 -0.00002 -0.00002 1.41907 D45 0.87975 0.00000 0.00000 -0.00002 -0.00002 0.87973 D46 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D47 -1.02171 0.00000 0.00000 -0.00004 -0.00004 -1.02176 D48 2.68150 0.00000 0.00000 0.00002 0.00002 2.68151 D49 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D50 -2.75377 0.00000 0.00000 -0.00002 -0.00002 -2.75379 D51 1.16089 0.00000 0.00000 -0.00005 -0.00005 1.16084 D52 -1.41908 0.00000 0.00000 0.00001 0.00001 -1.41907 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000160 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy= 1.715292D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.084 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3681 -DE/DX = 0.0 ! ! R15 R(7,16) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,14) 1.084 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3681 -DE/DX = 0.0 ! ! R18 R(8,17) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,16) 2.4794 -DE/DX = 0.0 ! ! R20 R(15,17) 2.4794 -DE/DX = 0.0 ! ! R21 R(15,18) 1.4239 -DE/DX = 0.0 ! ! R22 R(15,19) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9772 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8151 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3814 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8148 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3815 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4123 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6236 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6236 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4124 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1425 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.193 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3503 -DE/DX = 0.0 ! ! A21 A(1,7,16) 124.1543 -DE/DX = 0.0 ! ! A22 A(13,7,15) 113.3272 -DE/DX = 0.0 ! ! A23 A(13,7,16) 111.7795 -DE/DX = 0.0 ! ! A24 A(2,8,14) 121.1927 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.351 -DE/DX = 0.0 ! ! A26 A(2,8,17) 124.1538 -DE/DX = 0.0 ! ! A27 A(14,8,15) 113.3272 -DE/DX = 0.0 ! ! A28 A(14,8,17) 111.7795 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2794 -DE/DX = 0.0 ! ! A30 A(7,15,17) 67.9865 -DE/DX = 0.0 ! ! A31 A(7,15,18) 113.5833 -DE/DX = 0.0 ! ! A32 A(7,15,19) 107.107 -DE/DX = 0.0 ! ! A33 A(8,15,16) 67.9867 -DE/DX = 0.0 ! ! A34 A(8,15,18) 113.5851 -DE/DX = 0.0 ! ! A35 A(8,15,19) 107.1069 -DE/DX = 0.0 ! ! A36 A(16,15,17) 52.277 -DE/DX = 0.0 ! ! A37 A(16,15,18) 139.2992 -DE/DX = 0.0 ! ! A38 A(16,15,19) 84.4325 -DE/DX = 0.0 ! ! A39 A(17,15,18) 139.3012 -DE/DX = 0.0 ! ! A40 A(17,15,19) 84.4324 -DE/DX = 0.0 ! ! A41 A(18,15,19) 128.5855 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.738 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7385 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4522 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5306 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.0215 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.9613 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 163.9598 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 45.4503 -DE/DX = 0.0 ! ! D11 D(2,1,7,16) -36.8279 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -5.421 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -123.9305 -DE/DX = 0.0 ! ! D14 D(6,1,7,16) 153.7914 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.452 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5308 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.021 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.9618 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -163.9605 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -45.4505 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) 36.8296 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 5.4201 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 123.93 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) -153.7899 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4898 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.8018 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5352 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.1732 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0001 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.7192 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.7194 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0001 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.5353 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.8018 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1731 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -50.4058 -DE/DX = 0.0 ! ! D38 D(1,7,15,17) -77.1666 -DE/DX = 0.0 ! ! D39 D(1,7,15,18) 58.542 -DE/DX = 0.0 ! ! D40 D(1,7,15,19) -153.6382 -DE/DX = 0.0 ! ! D41 D(13,7,15,8) -175.4598 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 157.7794 -DE/DX = 0.0 ! ! D43 D(13,7,15,18) -66.512 -DE/DX = 0.0 ! ! D44 D(13,7,15,19) 81.3078 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) 50.4058 -DE/DX = 0.0 ! ! D46 D(2,8,15,16) 77.1664 -DE/DX = 0.0 ! ! D47 D(2,8,15,18) -58.5398 -DE/DX = 0.0 ! ! D48 D(2,8,15,19) 153.6384 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 175.4598 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -157.7795 -DE/DX = 0.0 ! ! D51 D(14,8,15,18) 66.5143 -DE/DX = 0.0 ! ! D52 D(14,8,15,19) -81.3076 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656048 0.729923 -0.645262 2 6 0 0.656044 -0.729925 -0.645256 3 6 0 1.801642 -1.413583 -0.058774 4 6 0 2.852832 -0.723998 0.446452 5 6 0 2.852836 0.723987 0.446450 6 6 0 1.801651 1.413576 -0.058780 7 6 0 -0.485140 1.413221 -0.990860 8 6 0 -0.485157 -1.413214 -0.990843 9 1 0 1.783898 -2.503330 -0.058929 10 1 0 3.719581 -1.231834 0.868274 11 1 0 3.719586 1.231820 0.868271 12 1 0 1.783913 2.503324 -0.058940 13 1 0 -0.601525 2.465590 -0.758399 14 1 0 -0.601544 -2.465584 -0.758382 15 16 0 -1.810793 -0.000005 0.370483 16 1 0 -1.177544 1.092266 -1.763337 17 1 0 -1.177543 -1.092262 -1.763338 18 8 0 -1.421838 0.000029 1.740260 19 8 0 -3.125746 -0.000008 -0.180473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459848 0.000000 3 C 2.500194 1.457307 0.000000 4 C 2.851594 2.453108 1.354910 0.000000 5 C 2.453110 2.851592 2.435049 1.447985 0.000000 6 C 1.457309 2.500193 2.827159 2.435049 1.354910 7 C 1.374280 2.452513 3.753529 4.216115 3.699052 8 C 2.452511 1.374283 2.469454 3.699055 4.216116 9 H 3.474156 2.181926 1.089891 2.136364 3.437093 10 H 3.940116 3.453686 2.137976 1.089534 2.180463 11 H 3.453686 3.940114 3.396480 2.180463 1.089533 12 H 2.181927 3.474155 3.916947 3.437094 2.136365 13 H 2.146353 3.435927 4.616565 4.853630 4.051846 14 H 3.435928 2.146354 2.715043 4.051847 4.853630 15 S 2.765834 2.765826 3.902839 4.720099 4.720103 16 H 2.177945 2.816475 4.249749 4.942258 4.611155 17 H 2.816471 2.177943 3.447365 4.611151 4.942254 18 O 3.246702 3.246708 3.952929 4.524484 4.524478 19 O 3.879535 3.879528 5.127588 6.054799 6.054803 6 7 8 9 10 6 C 0.000000 7 C 2.469451 0.000000 8 C 3.753528 2.826435 0.000000 9 H 3.916946 4.621299 2.684293 0.000000 10 H 3.396480 5.303996 4.600982 2.494650 0.000000 11 H 2.137974 4.600978 5.303996 4.307892 2.463654 12 H 1.089892 2.684288 4.621298 5.006654 4.307893 13 H 2.715042 1.084004 3.887505 5.556048 5.915147 14 H 4.616565 3.887509 1.084005 2.486160 4.779150 15 S 3.902849 2.368083 2.368054 4.401458 5.687727 16 H 3.447370 1.085890 2.711748 4.960187 6.025666 17 H 4.249746 2.711750 1.085890 3.696790 5.561177 18 O 3.952916 3.214581 3.214584 4.447542 5.358361 19 O 5.127599 3.102699 3.102670 5.512350 7.033901 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 4.779147 2.486158 0.000000 14 H 5.915147 5.556048 4.931174 0.000000 15 S 5.687730 4.401474 2.969152 2.969124 0.000000 16 H 5.561180 3.696793 1.796585 3.741658 2.479364 17 H 6.025661 4.960185 3.741659 1.796587 2.479359 18 O 5.358350 4.447521 3.604886 3.604905 1.423929 19 O 7.033906 5.512367 3.575593 3.575561 1.425712 16 17 18 19 16 H 0.000000 17 H 2.184528 0.000000 18 O 3.678023 3.678040 0.000000 19 O 2.737519 2.737513 2.567590 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656048 -0.729923 -0.645262 2 6 0 -0.656044 0.729925 -0.645256 3 6 0 -1.801642 1.413583 -0.058774 4 6 0 -2.852832 0.723998 0.446452 5 6 0 -2.852836 -0.723987 0.446450 6 6 0 -1.801651 -1.413576 -0.058780 7 6 0 0.485140 -1.413221 -0.990860 8 6 0 0.485157 1.413214 -0.990843 9 1 0 -1.783898 2.503330 -0.058929 10 1 0 -3.719581 1.231834 0.868274 11 1 0 -3.719586 -1.231820 0.868271 12 1 0 -1.783913 -2.503324 -0.058940 13 1 0 0.601525 -2.465590 -0.758399 14 1 0 0.601544 2.465584 -0.758382 15 16 0 1.810793 0.000005 0.370483 16 1 0 1.177544 -1.092266 -1.763337 17 1 0 1.177543 1.092262 -1.763338 18 8 0 1.421838 -0.000029 1.740260 19 8 0 3.125746 0.000008 -0.180473 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052590 0.7011174 0.6546350 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RPM6|ZDO|C8H8O2S1|KK3015|22-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,0.656048,0.729923,-0.645262|C, 0.656044,-0.729925,-0.645256|C,1.801642,-1.413583,-0.058774|C,2.852832 ,-0.723998,0.446452|C,2.852836,0.723987,0.44645|C,1.801651,1.413576,-0 .05878|C,-0.48514,1.413221,-0.99086|C,-0.485157,-1.413214,-0.990843|H, 1.783898,-2.50333,-0.058929|H,3.719581,-1.231834,0.868274|H,3.719586,1 .23182,0.868271|H,1.783913,2.503324,-0.05894|H,-0.601525,2.46559,-0.75 8399|H,-0.601544,-2.465584,-0.758382|S,-1.810793,-0.000005,0.370483|H, -1.177544,1.092266,-1.763337|H,-1.177543,-1.092262,-1.763338|O,-1.4218 38,0.000029,1.74026|O,-3.125746,-0.000008,-0.180473||Version=EM64W-G09 RevD.01|State=1-A|HF=0.0040017|RMSD=4.145e-009|RMSF=4.534e-006|Dipole= 1.2677932,-0.0000386,-0.7683205|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C8H8 O2S1)]||@ IN THE FIGHT BETWEEN YOU AND THE WORLD, BACK THE WORLD -- FRANZ KAFKA Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 14:41:00 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_3_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.656048,0.729923,-0.645262 C,0,0.656044,-0.729925,-0.645256 C,0,1.801642,-1.413583,-0.058774 C,0,2.852832,-0.723998,0.446452 C,0,2.852836,0.723987,0.44645 C,0,1.801651,1.413576,-0.05878 C,0,-0.48514,1.413221,-0.99086 C,0,-0.485157,-1.413214,-0.990843 H,0,1.783898,-2.50333,-0.058929 H,0,3.719581,-1.231834,0.868274 H,0,3.719586,1.23182,0.868271 H,0,1.783913,2.503324,-0.05894 H,0,-0.601525,2.46559,-0.758399 H,0,-0.601544,-2.465584,-0.758382 S,0,-1.810793,-0.000005,0.370483 H,0,-1.177544,1.092266,-1.763337 H,0,-1.177543,-1.092262,-1.763338 O,0,-1.421838,0.000029,1.74026 O,0,-3.125746,-0.000008,-0.180473 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.084 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3681 calculate D2E/DX2 analytically ! ! R15 R(7,16) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.084 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3681 calculate D2E/DX2 analytically ! ! R18 R(8,17) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(15,16) 2.4794 calculate D2E/DX2 analytically ! ! R20 R(15,17) 2.4794 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.4239 calculate D2E/DX2 analytically ! ! R22 R(15,19) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9772 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8151 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3814 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9774 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8148 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3815 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4123 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1426 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4376 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5942 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6236 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7816 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5942 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7816 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6236 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4124 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1425 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4376 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.193 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3503 calculate D2E/DX2 analytically ! ! A21 A(1,7,16) 124.1543 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 113.3272 calculate D2E/DX2 analytically ! ! A23 A(13,7,16) 111.7795 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 121.1927 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 91.351 calculate D2E/DX2 analytically ! ! A26 A(2,8,17) 124.1538 calculate D2E/DX2 analytically ! ! A27 A(14,8,15) 113.3272 calculate D2E/DX2 analytically ! ! A28 A(14,8,17) 111.7795 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 73.2794 calculate D2E/DX2 analytically ! ! A30 A(7,15,17) 67.9865 calculate D2E/DX2 analytically ! ! A31 A(7,15,18) 113.5833 calculate D2E/DX2 analytically ! ! A32 A(7,15,19) 107.107 calculate D2E/DX2 analytically ! ! A33 A(8,15,16) 67.9867 calculate D2E/DX2 analytically ! ! A34 A(8,15,18) 113.5851 calculate D2E/DX2 analytically ! ! A35 A(8,15,19) 107.1069 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 52.277 calculate D2E/DX2 analytically ! ! A37 A(16,15,18) 139.2992 calculate D2E/DX2 analytically ! ! A38 A(16,15,19) 84.4325 calculate D2E/DX2 analytically ! ! A39 A(17,15,18) 139.3012 calculate D2E/DX2 analytically ! ! A40 A(17,15,19) 84.4324 calculate D2E/DX2 analytically ! ! A41 A(18,15,19) 128.5855 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.738 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.7385 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0004 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.4522 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.5306 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.0215 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -9.9613 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 163.9598 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 45.4503 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,16) -36.8279 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -5.421 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -123.9305 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,16) 153.7914 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.452 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.5308 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.021 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.9618 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -163.9605 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -45.4505 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) 36.8296 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 5.4201 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 123.93 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) -153.7899 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.4898 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -178.8018 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.5352 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.1732 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0001 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.7192 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.7194 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0001 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.4898 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.5353 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 178.8018 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.1731 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -50.4058 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,17) -77.1666 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,18) 58.542 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,19) -153.6382 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,8) -175.4598 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 157.7794 calculate D2E/DX2 analytically ! ! D43 D(13,7,15,18) -66.512 calculate D2E/DX2 analytically ! ! D44 D(13,7,15,19) 81.3078 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) 50.4058 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,16) 77.1664 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,18) -58.5398 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,19) 153.6384 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 175.4598 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -157.7795 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,18) 66.5143 calculate D2E/DX2 analytically ! ! D52 D(14,8,15,19) -81.3076 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 0.656048 0.729923 -0.645262 2 6 0 0.656044 -0.729925 -0.645256 3 6 0 1.801642 -1.413583 -0.058774 4 6 0 2.852832 -0.723998 0.446452 5 6 0 2.852836 0.723987 0.446450 6 6 0 1.801651 1.413576 -0.058780 7 6 0 -0.485140 1.413221 -0.990860 8 6 0 -0.485157 -1.413214 -0.990843 9 1 0 1.783898 -2.503330 -0.058929 10 1 0 3.719581 -1.231834 0.868274 11 1 0 3.719586 1.231820 0.868271 12 1 0 1.783913 2.503324 -0.058940 13 1 0 -0.601525 2.465590 -0.758399 14 1 0 -0.601544 -2.465584 -0.758382 15 16 0 -1.810793 -0.000005 0.370483 16 1 0 -1.177544 1.092266 -1.763337 17 1 0 -1.177543 -1.092262 -1.763338 18 8 0 -1.421838 0.000029 1.740260 19 8 0 -3.125746 -0.000008 -0.180473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459848 0.000000 3 C 2.500194 1.457307 0.000000 4 C 2.851594 2.453108 1.354910 0.000000 5 C 2.453110 2.851592 2.435049 1.447985 0.000000 6 C 1.457309 2.500193 2.827159 2.435049 1.354910 7 C 1.374280 2.452513 3.753529 4.216115 3.699052 8 C 2.452511 1.374283 2.469454 3.699055 4.216116 9 H 3.474156 2.181926 1.089891 2.136364 3.437093 10 H 3.940116 3.453686 2.137976 1.089534 2.180463 11 H 3.453686 3.940114 3.396480 2.180463 1.089533 12 H 2.181927 3.474155 3.916947 3.437094 2.136365 13 H 2.146353 3.435927 4.616565 4.853630 4.051846 14 H 3.435928 2.146354 2.715043 4.051847 4.853630 15 S 2.765834 2.765826 3.902839 4.720099 4.720103 16 H 2.177945 2.816475 4.249749 4.942258 4.611155 17 H 2.816471 2.177943 3.447365 4.611151 4.942254 18 O 3.246702 3.246708 3.952929 4.524484 4.524478 19 O 3.879535 3.879528 5.127588 6.054799 6.054803 6 7 8 9 10 6 C 0.000000 7 C 2.469451 0.000000 8 C 3.753528 2.826435 0.000000 9 H 3.916946 4.621299 2.684293 0.000000 10 H 3.396480 5.303996 4.600982 2.494650 0.000000 11 H 2.137974 4.600978 5.303996 4.307892 2.463654 12 H 1.089892 2.684288 4.621298 5.006654 4.307893 13 H 2.715042 1.084004 3.887505 5.556048 5.915147 14 H 4.616565 3.887509 1.084005 2.486160 4.779150 15 S 3.902849 2.368083 2.368054 4.401458 5.687727 16 H 3.447370 1.085890 2.711748 4.960187 6.025666 17 H 4.249746 2.711750 1.085890 3.696790 5.561177 18 O 3.952916 3.214581 3.214584 4.447542 5.358361 19 O 5.127599 3.102699 3.102670 5.512350 7.033901 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 4.779147 2.486158 0.000000 14 H 5.915147 5.556048 4.931174 0.000000 15 S 5.687730 4.401474 2.969152 2.969124 0.000000 16 H 5.561180 3.696793 1.796585 3.741658 2.479364 17 H 6.025661 4.960185 3.741659 1.796587 2.479359 18 O 5.358350 4.447521 3.604886 3.604905 1.423929 19 O 7.033906 5.512367 3.575593 3.575561 1.425712 16 17 18 19 16 H 0.000000 17 H 2.184528 0.000000 18 O 3.678023 3.678040 0.000000 19 O 2.737519 2.737513 2.567590 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656048 -0.729923 -0.645262 2 6 0 -0.656044 0.729925 -0.645256 3 6 0 -1.801642 1.413583 -0.058774 4 6 0 -2.852832 0.723998 0.446452 5 6 0 -2.852836 -0.723987 0.446450 6 6 0 -1.801651 -1.413576 -0.058780 7 6 0 0.485140 -1.413221 -0.990860 8 6 0 0.485157 1.413214 -0.990843 9 1 0 -1.783898 2.503330 -0.058929 10 1 0 -3.719581 1.231834 0.868274 11 1 0 -3.719586 -1.231820 0.868271 12 1 0 -1.783913 -2.503324 -0.058940 13 1 0 0.601525 -2.465590 -0.758399 14 1 0 0.601544 2.465584 -0.758382 15 16 0 1.810793 0.000005 0.370483 16 1 0 1.177544 -1.092266 -1.763337 17 1 0 1.177543 1.092262 -1.763338 18 8 0 1.421838 -0.000029 1.740260 19 8 0 3.125746 0.000008 -0.180473 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052590 0.7011174 0.6546350 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 337.7112804818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Cheletropic\Xylylene-SO2_Opt_Freq_TS_3_pm6.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) = 0.400173604208E-02 A.U. after 2 cycles NFock= 1 Conv=0.35D-09 -V/T= 1.0001 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=3.33D-01 Max=5.96D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.04D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.84D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.57D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.83D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.95D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 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 -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30213 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948783 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948792 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172171 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125511 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172172 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412621 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412616 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844513 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.834116 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834117 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659680 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824297 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824297 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643888 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.672854 Mulliken charges: 1 1 C 0.051217 2 C 0.051208 3 C -0.172171 4 C -0.125512 5 C -0.125511 6 C -0.172172 7 C -0.412621 8 C -0.412616 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155487 13 H 0.165884 14 H 0.165883 15 S 1.340320 16 H 0.175703 17 H 0.175703 18 O -0.643888 19 O -0.672854 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051217 2 C 0.051208 3 C -0.016685 4 C 0.024715 5 C 0.024716 6 C -0.016686 7 C -0.071034 8 C -0.071030 15 S 1.340320 18 O -0.643888 19 O -0.672854 APT charges: 1 1 C -0.081938 2 C -0.081967 3 C -0.166474 4 C -0.161559 5 C -0.161538 6 C -0.166480 7 C -0.264745 8 C -0.264726 9 H 0.179004 10 H 0.190463 11 H 0.190462 12 H 0.179005 13 H 0.220286 14 H 0.220286 15 S 1.671482 16 H 0.123274 17 H 0.123273 18 O -0.792342 19 O -0.955777 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081938 2 C -0.081967 3 C 0.012529 4 C 0.028904 5 C 0.028924 6 C 0.012525 7 C 0.078816 8 C 0.078834 15 S 1.671482 18 O -0.792342 19 O -0.955777 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2224 Y= 0.0001 Z= -1.9529 Tot= 3.7680 N-N= 3.377112804818D+02 E-N=-6.035215039963D+02 KE=-3.434124232436D+01 Exact polarizability: 160.776 0.001 107.373 -19.762 0.000 61.760 Approx polarizability: 131.062 0.000 83.331 -27.285 0.000 56.605 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 --- -486.5006 -1.8470 -1.5593 -0.0832 -0.0181 0.7816 Low frequencies --- 1.5751 73.6268 77.7265 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2122685 77.6863524 29.4635192 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 -- -486.5006 73.6268 77.7265 Red. masses -- 5.9706 7.6310 6.2038 Frc consts -- 0.8326 0.0244 0.0221 IR Inten -- 10.1936 3.4686 1.5971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 0.03 0.00 -0.11 -0.03 -0.04 -0.06 2 6 -0.04 -0.05 0.04 0.03 0.00 -0.11 0.03 -0.04 0.06 3 6 0.02 -0.01 -0.03 0.10 0.00 0.02 0.11 -0.05 0.21 4 6 -0.01 -0.02 -0.01 0.19 0.00 0.21 0.07 -0.04 0.13 5 6 -0.01 0.02 -0.01 0.19 0.00 0.21 -0.07 -0.04 -0.13 6 6 0.02 0.01 -0.03 0.10 0.00 0.02 -0.11 -0.05 -0.21 7 6 0.23 0.16 0.24 0.03 0.01 -0.15 -0.05 -0.07 -0.05 8 6 0.23 -0.16 0.24 0.03 -0.01 -0.15 0.05 -0.07 0.05 9 1 0.02 -0.02 -0.02 0.09 0.00 -0.01 0.20 -0.05 0.39 10 1 0.01 0.01 -0.01 0.26 0.00 0.35 0.12 -0.04 0.24 11 1 0.01 -0.01 -0.01 0.26 0.00 0.35 -0.12 -0.04 -0.24 12 1 0.02 0.02 -0.02 0.09 0.00 -0.01 -0.20 -0.05 -0.39 13 1 0.27 0.20 0.38 0.04 0.01 -0.17 -0.10 -0.08 -0.10 14 1 0.27 -0.20 0.38 0.04 -0.01 -0.17 0.10 -0.08 0.10 15 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 0.03 0.00 16 1 -0.16 -0.06 -0.21 0.01 0.03 -0.16 0.04 -0.04 0.05 17 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 -0.04 -0.04 -0.05 18 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 0.42 0.00 19 8 -0.04 0.00 0.03 0.03 0.00 0.25 0.00 -0.16 0.00 4 5 6 A A A Frequencies -- 97.9536 149.9123 165.3564 Red. masses -- 6.5298 10.1539 4.0967 Frc consts -- 0.0369 0.1344 0.0660 IR Inten -- 4.4861 4.9897 16.5091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.10 -0.01 0.04 0.00 -0.17 0.03 0.02 0.05 2 6 0.05 -0.10 0.01 0.04 0.00 -0.17 -0.03 0.02 -0.05 3 6 0.15 -0.01 0.08 0.07 0.00 -0.12 0.03 0.00 0.11 4 6 0.08 0.08 0.06 0.18 0.00 0.10 0.04 -0.01 0.10 5 6 -0.08 0.08 -0.06 0.18 0.00 0.10 -0.04 -0.01 -0.10 6 6 -0.15 -0.01 -0.08 0.07 0.00 -0.12 -0.03 0.00 -0.11 7 6 -0.09 -0.18 0.04 0.08 0.00 -0.04 0.12 0.05 0.25 8 6 0.09 -0.18 -0.04 0.08 0.00 -0.04 -0.12 0.05 -0.25 9 1 0.28 -0.01 0.16 0.03 0.00 -0.21 0.08 0.00 0.23 10 1 0.16 0.14 0.13 0.25 0.00 0.25 0.10 -0.02 0.25 11 1 -0.16 0.14 -0.13 0.25 0.00 0.25 -0.10 -0.02 -0.25 12 1 -0.28 -0.01 -0.16 0.03 0.00 -0.21 -0.08 0.00 -0.23 13 1 -0.17 -0.18 0.07 0.06 0.00 -0.03 0.14 0.08 0.40 14 1 0.17 -0.18 -0.07 0.06 0.00 -0.03 -0.14 0.08 -0.40 15 16 0.00 0.01 0.00 -0.21 0.00 0.17 0.00 0.08 0.00 16 1 -0.01 -0.22 0.10 0.17 0.00 0.03 0.11 -0.07 0.19 17 1 0.01 -0.22 -0.10 0.17 0.00 0.03 -0.11 -0.07 -0.19 18 8 0.00 -0.12 0.00 0.17 0.00 0.27 0.00 -0.15 0.00 19 8 0.00 0.45 0.00 -0.38 0.00 -0.25 0.00 -0.11 0.00 7 8 9 A A A Frequencies -- 227.6138 241.4117 287.6586 Red. masses -- 5.2896 13.2125 3.8465 Frc consts -- 0.1615 0.4537 0.1875 IR Inten -- 5.2496 83.7880 24.9393 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.01 0.15 -0.04 -0.11 -0.03 0.03 -0.01 -0.01 2 6 0.13 0.01 0.15 0.04 -0.11 0.03 0.03 0.01 -0.01 3 6 0.14 0.01 0.18 0.06 -0.04 -0.04 -0.04 -0.01 -0.11 4 6 -0.01 0.00 -0.15 0.01 0.02 -0.06 0.03 0.00 0.05 5 6 -0.01 0.00 -0.15 -0.01 0.02 0.06 0.03 0.00 0.05 6 6 0.14 -0.01 0.18 -0.06 -0.04 0.04 -0.04 0.01 -0.11 7 6 0.04 -0.05 -0.03 -0.15 -0.15 -0.19 0.01 -0.13 0.18 8 6 0.04 0.05 -0.03 0.15 -0.15 0.19 0.01 0.13 0.18 9 1 0.24 0.00 0.37 0.09 -0.04 -0.10 -0.12 -0.01 -0.26 10 1 -0.09 0.00 -0.32 -0.01 0.07 -0.15 0.06 0.00 0.11 11 1 -0.09 0.00 -0.32 0.01 0.07 0.15 0.06 0.00 0.11 12 1 0.24 0.00 0.37 -0.09 -0.04 0.10 -0.12 0.01 -0.26 13 1 0.02 -0.07 -0.11 -0.17 -0.17 -0.30 -0.11 -0.11 0.33 14 1 0.02 0.07 -0.11 0.17 -0.17 0.30 -0.11 0.11 0.33 15 16 -0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 0.02 16 1 0.02 -0.01 -0.03 0.02 -0.05 0.03 0.15 -0.28 0.25 17 1 0.02 0.01 -0.03 -0.02 -0.05 -0.03 0.15 0.28 0.25 18 8 -0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 -0.08 19 8 -0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 -0.17 10 11 12 A A A Frequencies -- 366.1999 410.2190 442.5020 Red. masses -- 3.6329 2.5420 2.6365 Frc consts -- 0.2870 0.2520 0.3042 IR Inten -- 43.4863 0.5065 0.9953 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.04 -0.03 0.14 -0.06 0.01 0.10 0.08 2 6 -0.05 0.00 0.04 0.03 0.14 0.06 -0.01 0.10 -0.08 3 6 -0.06 0.02 -0.03 -0.03 0.02 0.08 -0.08 0.01 -0.10 4 6 -0.03 0.00 0.03 -0.06 -0.08 -0.09 0.07 -0.07 0.14 5 6 -0.03 0.00 0.03 0.06 -0.08 0.09 -0.07 -0.07 -0.14 6 6 -0.06 -0.02 -0.03 0.03 0.02 -0.08 0.08 0.01 0.10 7 6 0.07 0.22 -0.04 -0.11 -0.04 0.07 -0.11 -0.03 -0.02 8 6 0.07 -0.22 -0.04 0.11 -0.04 -0.07 0.11 -0.03 0.02 9 1 -0.10 0.02 -0.13 -0.12 0.02 0.15 -0.20 0.01 -0.14 10 1 -0.03 0.00 0.04 -0.19 -0.14 -0.29 0.22 -0.10 0.49 11 1 -0.03 0.00 0.04 0.19 -0.14 0.29 -0.22 -0.10 -0.49 12 1 -0.10 -0.02 -0.13 0.12 0.02 -0.15 0.20 0.01 0.14 13 1 0.27 0.21 -0.21 -0.35 -0.06 0.18 -0.21 -0.03 0.03 14 1 0.27 -0.21 -0.21 0.35 -0.06 -0.18 0.21 -0.03 -0.03 15 16 0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 16 1 -0.05 0.46 -0.06 0.06 -0.26 0.14 -0.10 -0.13 -0.04 17 1 -0.05 -0.46 -0.06 -0.06 -0.26 -0.14 0.10 -0.13 0.04 18 8 -0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.2632 486.3327 558.3634 Red. masses -- 2.9829 4.8318 6.7789 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 47.0974 0.3608 1.1511 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 0.23 0.18 -0.02 -0.09 -0.16 -0.02 0.05 2 6 0.10 0.01 0.23 -0.18 -0.02 0.09 -0.16 0.02 0.05 3 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 0.05 0.35 -0.01 4 6 0.04 0.00 0.03 -0.14 0.13 0.10 0.25 0.02 -0.12 5 6 0.04 0.00 0.03 0.14 0.13 -0.10 0.25 -0.02 -0.12 6 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 0.05 -0.35 -0.01 7 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 -0.14 0.05 0.08 8 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 -0.14 -0.05 0.08 9 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 0.06 0.33 0.03 10 1 -0.01 -0.01 -0.06 -0.17 -0.02 0.19 0.14 -0.20 -0.05 11 1 -0.01 0.01 -0.06 0.17 -0.02 -0.19 0.14 0.20 -0.05 12 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 0.06 -0.33 0.03 13 1 -0.05 -0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 0.10 14 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 -0.12 -0.06 0.10 15 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 -0.15 0.06 0.08 17 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 -0.15 -0.06 0.08 18 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 -0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 16 17 18 A A A Frequencies -- 708.2463 729.4084 741.2998 Red. masses -- 3.1353 1.1332 1.0747 Frc consts -- 0.9266 0.3552 0.3480 IR Inten -- 0.0285 3.3459 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.03 0.26 0.00 0.00 0.01 0.01 0.00 0.02 2 6 -0.12 0.03 -0.26 0.00 0.00 0.01 -0.01 0.00 -0.02 3 6 0.00 0.02 0.04 0.02 -0.01 0.02 0.01 0.00 -0.01 4 6 -0.04 0.00 -0.06 0.01 0.00 0.01 0.02 -0.01 0.00 5 6 0.04 0.00 0.06 0.01 0.00 0.01 -0.02 -0.01 0.00 6 6 0.00 0.02 -0.04 0.02 0.01 0.02 -0.01 0.00 0.01 7 6 -0.02 -0.04 -0.03 -0.02 -0.02 -0.05 0.02 0.01 0.04 8 6 0.02 -0.04 0.03 -0.02 0.02 -0.05 -0.02 0.01 -0.04 9 1 0.20 0.01 0.53 -0.09 0.00 -0.22 -0.02 0.00 -0.06 10 1 -0.06 -0.03 -0.07 -0.09 0.00 -0.21 0.02 0.01 -0.01 11 1 0.06 -0.03 0.07 -0.09 0.00 -0.21 -0.02 0.01 0.01 12 1 -0.20 0.01 -0.53 -0.09 0.00 -0.22 0.02 0.00 0.06 13 1 0.02 -0.06 -0.17 0.19 0.10 0.38 -0.22 -0.13 -0.45 14 1 -0.02 -0.06 0.17 0.19 -0.10 0.38 0.22 -0.13 0.45 15 16 0.00 0.00 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 16 1 -0.16 0.06 -0.12 -0.27 -0.15 -0.32 0.28 0.17 0.34 17 1 0.16 0.06 0.12 -0.27 0.15 -0.32 -0.28 0.17 -0.34 18 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.0144 820.6269 859.5238 Red. masses -- 1.2593 5.6166 2.7383 Frc consts -- 0.4904 2.2285 1.1919 IR Inten -- 73.9766 2.3848 6.3430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.11 0.01 -0.05 0.03 -0.13 -0.05 2 6 -0.02 0.00 -0.05 -0.11 0.01 0.05 0.03 0.13 -0.05 3 6 0.03 0.00 0.06 0.06 0.22 -0.03 -0.09 0.14 0.05 4 6 0.02 0.00 0.05 0.27 -0.16 -0.13 -0.05 0.03 0.03 5 6 0.02 0.00 0.05 -0.27 -0.16 0.13 -0.05 -0.03 0.03 6 6 0.03 0.00 0.06 -0.06 0.22 0.03 -0.09 -0.14 0.05 7 6 0.00 0.03 0.02 0.14 -0.05 -0.08 0.10 -0.10 -0.03 8 6 0.00 -0.03 0.02 -0.14 -0.05 0.08 0.10 0.10 -0.03 9 1 -0.12 0.00 -0.26 -0.06 0.20 0.09 -0.20 0.14 0.09 10 1 -0.24 0.00 -0.49 0.29 -0.05 -0.14 -0.14 -0.10 0.00 11 1 -0.24 0.00 -0.49 -0.29 -0.05 0.14 -0.14 0.10 0.00 12 1 -0.12 0.00 -0.26 0.06 0.20 -0.09 -0.20 -0.14 0.09 13 1 -0.13 -0.02 -0.11 0.06 -0.03 0.09 0.53 -0.03 0.04 14 1 -0.13 0.02 -0.11 -0.06 -0.03 -0.09 0.53 0.03 0.04 15 16 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 16 1 0.20 0.04 0.20 0.22 -0.25 -0.07 0.13 0.14 0.07 17 1 0.20 -0.04 0.20 -0.22 -0.25 0.07 0.13 -0.14 0.07 18 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 22 23 24 A A A Frequencies -- 894.3099 944.5349 955.8834 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1302 5.6564 7.1859 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.06 -0.02 -0.01 -0.01 0.04 0.02 0.05 2 6 -0.03 0.00 -0.06 -0.02 0.01 -0.01 -0.04 0.02 -0.05 3 6 0.03 0.03 0.10 0.02 -0.06 -0.05 0.04 -0.09 0.00 4 6 0.03 -0.01 0.06 0.04 -0.02 0.02 0.02 0.02 0.03 5 6 -0.03 -0.01 -0.06 0.04 0.02 0.02 -0.02 0.02 -0.03 6 6 -0.03 0.03 -0.10 0.02 0.06 -0.05 -0.04 -0.09 0.00 7 6 -0.01 -0.03 0.01 -0.05 -0.07 0.07 0.04 0.07 -0.07 8 6 0.01 -0.03 -0.01 -0.05 0.07 0.07 -0.04 0.07 0.07 9 1 -0.27 0.03 -0.48 0.13 -0.06 0.15 0.05 -0.08 -0.11 10 1 -0.16 -0.03 -0.31 -0.04 0.04 -0.22 -0.03 0.14 -0.20 11 1 0.16 -0.03 0.31 -0.04 -0.04 -0.22 0.03 0.14 0.20 12 1 0.27 0.03 0.48 0.13 0.06 0.15 -0.05 -0.08 0.11 13 1 0.11 -0.02 -0.06 0.31 -0.05 -0.20 -0.33 0.06 0.21 14 1 -0.11 -0.02 0.06 0.31 0.05 -0.20 0.33 0.06 -0.21 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.14 0.08 -0.08 -0.30 0.39 -0.01 0.30 -0.39 0.01 17 1 0.14 0.08 0.08 -0.30 -0.39 -0.01 -0.30 -0.39 -0.01 18 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6699 976.2062 985.6466 Red. masses -- 1.6688 2.9054 1.6946 Frc consts -- 0.8999 1.6313 0.9700 IR Inten -- 21.3198 194.9248 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.03 0.02 0.05 0.01 0.00 0.03 2 6 0.01 0.00 0.01 0.03 -0.02 0.05 -0.01 0.00 -0.03 3 6 -0.06 0.04 -0.08 -0.04 0.00 -0.07 0.05 -0.01 0.08 4 6 0.02 0.01 0.07 0.02 0.01 0.04 -0.06 0.00 -0.13 5 6 0.02 -0.01 0.07 0.02 -0.01 0.04 0.06 0.00 0.13 6 6 -0.06 -0.04 -0.08 -0.04 0.00 -0.07 -0.05 -0.01 -0.08 7 6 0.04 0.00 -0.02 -0.03 0.05 -0.06 0.01 0.01 -0.01 8 6 0.04 0.00 -0.02 -0.03 -0.05 -0.06 -0.01 0.01 0.01 9 1 0.17 0.03 0.43 0.19 -0.01 0.30 -0.15 -0.01 -0.33 10 1 -0.19 -0.03 -0.32 -0.08 0.01 -0.17 0.26 0.03 0.51 11 1 -0.19 0.03 -0.32 -0.08 -0.01 -0.17 -0.26 0.03 -0.51 12 1 0.17 -0.03 0.43 0.19 0.01 0.30 0.15 -0.01 0.33 13 1 -0.18 -0.05 -0.07 0.02 0.15 0.39 -0.06 0.00 0.02 14 1 -0.18 0.05 -0.07 0.02 -0.15 0.39 0.06 0.00 -0.02 15 16 -0.01 0.00 -0.01 0.05 0.00 0.04 0.00 0.00 0.00 16 1 -0.03 -0.21 -0.16 0.25 -0.06 0.17 0.02 -0.07 -0.03 17 1 -0.03 0.21 -0.16 0.25 0.06 0.17 -0.02 -0.07 0.03 18 8 -0.03 0.00 0.09 0.07 0.00 -0.20 0.00 0.00 0.00 19 8 0.07 0.00 -0.04 -0.19 0.00 0.09 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.1466 1049.1254 1103.5178 Red. masses -- 1.7307 1.1966 1.8017 Frc consts -- 1.0716 0.7760 1.2927 IR Inten -- 38.3292 2.1930 3.3076 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.00 0.00 0.03 0.01 0.04 -0.01 2 6 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.01 -0.04 -0.01 3 6 -0.01 0.03 0.02 0.00 0.01 0.01 0.02 0.06 -0.01 4 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 0.15 0.03 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.08 -0.15 0.03 6 6 -0.01 -0.03 0.02 0.00 0.01 -0.01 0.02 -0.06 -0.01 7 6 0.07 -0.02 0.04 -0.06 -0.02 -0.06 0.00 -0.01 0.01 8 6 0.07 0.02 0.04 0.06 -0.02 0.06 0.00 0.01 0.01 9 1 -0.09 0.03 -0.05 -0.03 0.01 -0.01 0.53 0.06 -0.27 10 1 -0.02 -0.05 0.03 -0.01 -0.03 0.02 0.02 0.31 -0.01 11 1 -0.02 0.05 0.03 0.01 -0.03 -0.02 0.02 -0.31 -0.01 12 1 -0.09 -0.03 -0.05 0.03 0.01 0.01 0.53 -0.06 -0.27 13 1 -0.25 -0.15 -0.35 0.29 0.11 0.31 0.04 -0.01 -0.03 14 1 -0.25 0.15 -0.35 -0.29 0.11 -0.31 0.04 0.01 -0.03 15 16 0.06 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 -0.30 -0.19 -0.35 0.32 0.22 0.38 -0.05 0.03 -0.02 17 1 -0.30 0.19 -0.35 -0.32 0.22 -0.38 -0.05 -0.03 -0.02 18 8 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0159 1193.3618 1223.2041 Red. masses -- 1.3488 1.0583 17.7482 Frc consts -- 1.0786 0.8880 15.6460 IR Inten -- 11.2422 1.5618 220.8429 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.03 -0.02 -0.04 0.01 0.00 0.00 0.01 2 6 -0.04 0.07 0.03 -0.02 0.04 0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 0.02 0.01 -0.01 0.00 0.01 0.00 4 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.07 0.00 0.02 -0.01 -0.01 0.00 -0.01 0.00 7 6 0.01 -0.05 0.01 0.01 0.00 0.00 0.02 -0.01 -0.01 8 6 -0.01 -0.05 -0.01 0.01 0.00 0.00 0.02 0.01 -0.01 9 1 -0.30 -0.06 0.15 -0.26 0.02 0.13 0.00 0.01 0.02 10 1 0.24 0.51 -0.11 0.26 0.57 -0.13 0.01 0.02 0.01 11 1 -0.24 0.51 0.11 0.26 -0.57 -0.13 0.01 -0.02 0.01 12 1 0.30 -0.06 -0.15 -0.26 -0.02 0.13 0.00 -0.01 0.02 13 1 0.17 -0.03 -0.06 -0.03 0.00 0.00 -0.05 -0.02 -0.02 14 1 -0.17 -0.03 0.06 -0.03 0.00 0.00 -0.05 0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 16 1 -0.03 0.05 -0.01 0.01 -0.04 -0.01 -0.13 -0.13 -0.19 17 1 0.03 0.05 0.01 0.01 0.04 -0.01 -0.13 0.13 -0.19 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 34 35 36 A A A Frequencies -- 1268.8153 1304.7079 1314.1258 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0139 13.4109 56.0158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 0.03 -0.02 0.05 0.00 0.06 0.01 -0.03 2 6 0.05 -0.08 -0.03 0.02 0.05 0.00 0.06 -0.01 -0.03 3 6 0.01 0.03 0.00 0.04 -0.03 -0.02 0.01 0.02 0.00 4 6 0.00 0.03 0.00 0.00 0.02 0.00 -0.01 0.05 0.01 5 6 0.00 0.03 0.00 0.00 0.02 0.00 -0.01 -0.05 0.01 6 6 -0.01 0.03 0.00 -0.04 -0.03 0.02 0.01 -0.02 0.00 7 6 0.00 0.03 -0.01 -0.01 0.00 0.01 0.02 -0.01 0.00 8 6 0.00 0.03 0.01 0.01 0.00 -0.01 0.02 0.01 0.00 9 1 -0.61 0.04 0.29 0.00 -0.02 0.00 -0.18 0.02 0.09 10 1 -0.05 -0.07 0.02 -0.10 -0.20 0.05 -0.05 -0.03 0.02 11 1 0.05 -0.07 -0.02 0.10 -0.20 -0.05 -0.05 0.03 0.02 12 1 0.61 0.04 -0.29 0.00 -0.02 0.00 -0.18 -0.02 0.09 13 1 -0.07 0.01 0.00 0.43 -0.01 -0.28 -0.38 0.01 0.26 14 1 0.07 0.01 0.00 -0.43 -0.01 0.28 -0.38 -0.01 0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 0.05 -0.12 0.00 0.15 -0.39 -0.02 -0.19 0.45 0.00 17 1 -0.05 -0.12 0.00 -0.15 -0.39 0.02 -0.19 -0.45 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1354.7703 1381.9481 1449.3302 Red. masses -- 2.0053 1.9510 6.6483 Frc consts -- 2.1685 2.1952 8.2280 IR Inten -- 0.1101 1.9033 28.9144 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 -0.04 0.05 0.07 -0.02 0.17 0.36 -0.08 2 6 -0.06 0.08 0.04 0.05 -0.07 -0.02 0.17 -0.36 -0.08 3 6 0.10 -0.08 -0.05 0.06 0.00 -0.03 -0.19 0.11 0.10 4 6 0.04 0.07 -0.02 -0.02 0.15 0.01 0.03 -0.17 -0.02 5 6 -0.04 0.07 0.02 -0.02 -0.15 0.01 0.03 0.17 -0.02 6 6 -0.10 -0.08 0.05 0.06 0.00 -0.03 -0.19 -0.11 0.10 7 6 0.06 -0.06 -0.01 -0.07 0.04 0.03 -0.04 -0.02 0.02 8 6 -0.06 -0.06 0.01 -0.07 -0.04 0.03 -0.04 0.02 0.02 9 1 -0.19 -0.05 0.09 -0.47 0.02 0.23 -0.02 0.04 0.00 10 1 -0.20 -0.45 0.10 -0.13 -0.14 0.06 0.22 0.31 -0.11 11 1 0.20 -0.45 -0.10 -0.13 0.14 0.06 0.22 -0.31 -0.11 12 1 0.19 -0.05 -0.09 -0.47 -0.02 0.23 -0.02 -0.04 0.00 13 1 -0.17 -0.04 0.14 0.26 0.04 -0.17 0.26 0.03 -0.10 14 1 0.17 -0.04 -0.14 0.26 -0.04 -0.17 0.26 -0.03 -0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.10 0.31 -0.02 0.01 -0.21 -0.01 -0.02 0.07 0.02 17 1 0.10 0.31 0.02 0.01 0.21 -0.01 -0.02 -0.07 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1532.4440 1640.6279 1652.0280 Red. masses -- 7.0161 9.5787 9.8629 Frc consts -- 9.7077 15.1907 15.8594 IR Inten -- 73.3288 3.5653 2.3309 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.26 -0.09 0.43 -0.17 -0.16 0.14 -0.06 -0.05 2 6 0.28 0.26 -0.09 -0.43 -0.17 0.16 0.14 0.06 -0.05 3 6 -0.16 -0.05 0.07 0.00 -0.05 0.01 0.29 0.21 -0.14 4 6 0.08 0.02 -0.04 0.09 0.05 -0.04 -0.28 -0.32 0.14 5 6 0.08 -0.02 -0.04 -0.08 0.05 0.04 -0.28 0.32 0.14 6 6 -0.16 0.05 0.07 0.00 -0.05 -0.01 0.29 -0.21 -0.14 7 6 -0.17 0.19 0.11 -0.31 0.19 0.11 -0.13 0.07 0.05 8 6 -0.17 -0.19 0.11 0.31 0.19 -0.11 -0.13 -0.07 0.05 9 1 0.24 -0.04 -0.09 -0.09 -0.03 0.03 0.04 0.18 -0.01 10 1 0.10 0.08 -0.04 0.00 -0.12 -0.01 -0.19 -0.04 0.10 11 1 0.10 -0.08 -0.04 0.00 -0.12 0.01 -0.19 0.04 0.10 12 1 0.24 0.04 -0.09 0.09 -0.03 -0.03 0.04 -0.18 -0.01 13 1 -0.09 0.12 -0.06 0.06 0.17 -0.06 0.01 0.06 -0.03 14 1 -0.09 -0.12 -0.06 -0.06 0.17 0.06 0.01 -0.06 -0.03 15 16 -0.02 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 -0.24 -0.21 -0.14 -0.18 -0.11 0.07 -0.08 -0.04 0.04 17 1 -0.24 0.21 -0.14 0.18 -0.11 -0.07 -0.08 0.04 0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1729.2873 2698.7274 2702.1285 Red. masses -- 9.5878 1.0940 1.0953 Frc consts -- 16.8928 4.6943 4.7117 IR Inten -- 0.4877 17.2378 90.0345 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 -0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.02 0.01 -0.03 -0.04 0.04 -0.03 -0.04 0.04 8 6 0.01 0.02 -0.01 0.03 -0.04 -0.04 -0.03 0.04 0.04 9 1 -0.08 0.17 0.03 0.00 -0.03 0.00 0.00 0.02 0.00 10 1 -0.03 0.27 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 11 1 0.03 0.27 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 12 1 0.08 0.17 -0.03 0.00 -0.03 0.00 0.00 -0.02 0.00 13 1 0.01 0.02 0.00 -0.07 0.36 -0.07 -0.07 0.38 -0.07 14 1 -0.01 0.02 0.00 0.07 0.36 0.07 -0.07 -0.38 -0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 -0.02 0.39 0.15 -0.42 0.38 0.14 -0.42 17 1 0.01 0.00 0.02 -0.39 0.15 0.42 0.38 -0.14 -0.42 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.0351 2748.4186 2753.7100 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4981 53.1353 58.9098 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 -0.03 0.02 0.02 -0.03 0.01 0.01 0.03 -0.02 -0.01 5 6 0.03 0.02 -0.02 -0.03 -0.01 0.01 -0.03 -0.02 0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 1 0.01 0.46 0.00 0.01 0.57 0.00 0.01 0.51 0.00 10 1 0.42 -0.24 -0.21 0.33 -0.19 -0.16 -0.36 0.20 0.17 11 1 -0.42 -0.24 0.21 0.33 0.19 -0.16 0.36 0.20 -0.17 12 1 -0.01 0.46 0.00 0.01 -0.57 0.00 -0.01 0.51 0.00 13 1 0.00 0.01 0.00 0.00 0.03 -0.01 0.02 -0.16 0.04 14 1 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.02 -0.16 -0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 0.01 -0.02 -0.03 -0.01 0.03 0.08 0.04 -0.09 17 1 -0.02 0.01 0.02 -0.03 0.01 0.03 -0.08 0.04 0.09 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.0127 2761.6555 2770.5858 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1126 249.4163 21.1302 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 4 6 0.01 -0.01 0.00 -0.04 0.02 0.02 -0.01 0.01 0.01 5 6 -0.01 -0.01 0.00 -0.04 -0.02 0.02 -0.01 -0.01 0.01 6 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 7 6 0.02 -0.03 -0.01 -0.01 0.01 0.01 0.02 -0.03 -0.01 8 6 -0.02 -0.03 0.01 -0.01 -0.01 0.01 0.02 0.03 -0.01 9 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 10 1 -0.10 0.06 0.05 0.43 -0.25 -0.21 0.16 -0.09 -0.08 11 1 0.10 0.06 -0.05 0.43 0.25 -0.21 0.16 0.09 -0.08 12 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 13 1 -0.07 0.56 -0.12 0.03 -0.23 0.05 -0.06 0.52 -0.12 14 1 0.07 0.56 0.12 0.03 0.23 0.05 -0.06 -0.52 -0.12 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.23 -0.11 0.26 0.11 0.05 -0.12 -0.23 -0.11 0.26 17 1 0.23 -0.11 -0.26 0.11 -0.05 -0.12 -0.23 0.11 0.26 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 900.004052574.092572756.86621 X 0.99977 0.00000 -0.02126 Y 0.00000 1.00000 0.00000 Z 0.02126 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00526 0.70112 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.2 (Joules/Mol) 82.55382 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.93 111.83 140.93 215.69 237.91 (Kelvin) 327.49 347.34 413.88 526.88 590.21 636.66 646.39 699.72 803.36 1019.01 1049.45 1066.56 1169.74 1180.70 1236.66 1286.71 1358.97 1375.30 1376.43 1404.54 1418.12 1474.96 1509.46 1587.71 1676.20 1716.98 1759.92 1825.54 1877.18 1890.73 1949.21 1988.31 2085.26 2204.84 2360.49 2376.90 2488.06 3882.86 3887.76 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095059 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099061 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.779 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.278 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.495 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188730D-43 -43.724158 -100.678596 Total V=0 0.613964D+17 16.788143 38.656127 Vib (Bot) 0.243691D-57 -57.613161 -132.659206 Vib (Bot) 1 0.279978D+01 0.447124 1.029541 Vib (Bot) 2 0.265051D+01 0.423330 0.974754 Vib (Bot) 3 0.209597D+01 0.321386 0.740018 Vib (Bot) 4 0.135262D+01 0.131175 0.302042 Vib (Bot) 5 0.122056D+01 0.086559 0.199310 Vib (Bot) 6 0.866218D+00 -0.062373 -0.143619 Vib (Bot) 7 0.811702D+00 -0.090603 -0.208622 Vib (Bot) 8 0.665639D+00 -0.176761 -0.407008 Vib (Bot) 9 0.498443D+00 -0.302385 -0.696266 Vib (Bot) 10 0.431217D+00 -0.365305 -0.841145 Vib (Bot) 11 0.389888D+00 -0.409060 -0.941895 Vib (Bot) 12 0.381936D+00 -0.418009 -0.962502 Vib (Bot) 13 0.342021D+00 -0.465948 -1.072884 Vib (Bot) 14 0.278797D+00 -0.554712 -1.277271 Vib (V=0) 0.792757D+03 2.899140 6.675516 Vib (V=0) 1 0.334408D+01 0.524276 1.207191 Vib (V=0) 2 0.319726D+01 0.504778 1.162295 Vib (V=0) 3 0.265479D+01 0.424029 0.976364 Vib (V=0) 4 0.194207D+01 0.288266 0.663756 Vib (V=0) 5 0.181900D+01 0.259833 0.598288 Vib (V=0) 6 0.150017D+01 0.176140 0.405576 Vib (V=0) 7 0.145334D+01 0.162368 0.373866 Vib (V=0) 8 0.133251D+01 0.124671 0.287065 Vib (V=0) 9 0.120601D+01 0.081350 0.187315 Vib (V=0) 10 0.116026D+01 0.064557 0.148647 Vib (V=0) 11 0.113404D+01 0.054630 0.125791 Vib (V=0) 12 0.112919D+01 0.052766 0.121497 Vib (V=0) 13 0.110579D+01 0.043672 0.100557 Vib (V=0) 14 0.107248D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904667D+06 5.956489 13.715322 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008218 0.000008251 -0.000003773 2 6 -0.000010737 -0.000008934 -0.000004491 3 6 0.000003407 -0.000000803 0.000003332 4 6 -0.000001167 -0.000003917 -0.000000277 5 6 -0.000001563 0.000003681 -0.000000576 6 6 0.000002994 0.000001239 0.000002906 7 6 0.000013229 0.000000537 -0.000006573 8 6 0.000016631 -0.000000815 -0.000007125 9 1 0.000000034 -0.000000146 -0.000000156 10 1 -0.000000055 -0.000000014 -0.000000146 11 1 0.000000405 0.000000153 0.000000103 12 1 0.000000081 -0.000000293 -0.000000094 13 1 -0.000000635 -0.000000373 0.000000619 14 1 -0.000001025 0.000001025 0.000000964 15 16 -0.000009037 0.000001047 0.000008584 16 1 -0.000001185 -0.000000455 0.000002460 17 1 -0.000001779 0.000000482 0.000002774 18 8 0.000000123 -0.000000490 0.000001642 19 8 -0.000001503 -0.000000175 -0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016631 RMS 0.000004534 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009252 RMS 0.000001849 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 --- -0.04099 0.00609 0.00667 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01806 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04569 0.06616 0.07902 0.10307 Eigenvalues --- 0.10514 0.10922 0.11043 0.11050 0.11630 Eigenvalues --- 0.14792 0.14917 0.15919 0.22737 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35680 0.38931 0.42780 Eigenvalues --- 0.49749 0.52279 0.55780 0.59525 0.63731 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R17 R14 D21 D11 D24 1 -0.52912 -0.52911 0.29146 -0.29145 0.24289 D14 R20 R19 A29 R5 1 -0.24289 -0.11452 -0.11452 0.10809 0.09879 Angle between quadratic step and forces= 115.60 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 0.00001 0.00000 -0.00001 -0.00001 2.75870 R2 2.75391 0.00000 0.00000 -0.00001 -0.00001 2.75391 R3 2.59701 -0.00001 0.00000 0.00002 0.00002 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73630 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47503 0.00001 0.00000 -0.00019 -0.00019 4.47484 R15 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 4.47497 0.00001 0.00000 -0.00014 -0.00014 4.47484 R18 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R19 4.68532 0.00000 0.00000 -0.00005 -0.00005 4.68526 R20 4.68531 0.00000 0.00000 -0.00005 -0.00005 4.68526 R21 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R22 2.69420 0.00000 0.00000 0.00001 0.00001 2.69421 A1 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A2 2.09117 0.00000 0.00000 -0.00002 -0.00002 2.09115 A3 2.11850 0.00000 0.00000 0.00001 0.00001 2.11851 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09116 0.00000 0.00000 -0.00002 -0.00002 2.09115 A6 2.11851 0.00000 0.00000 0.00001 0.00001 2.11851 A7 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A20 1.59436 0.00000 0.00000 0.00004 0.00004 1.59440 A21 2.16690 0.00000 0.00000 -0.00001 -0.00001 2.16689 A22 1.97793 0.00000 0.00000 -0.00005 -0.00005 1.97789 A23 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A24 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A25 1.59438 0.00000 0.00000 0.00003 0.00003 1.59440 A26 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A27 1.97793 0.00000 0.00000 -0.00005 -0.00005 1.97789 A28 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A29 1.27897 0.00000 0.00000 0.00003 0.00003 1.27900 A30 1.18659 0.00000 0.00000 0.00003 0.00003 1.18662 A31 1.98240 0.00000 0.00000 0.00001 0.00001 1.98242 A32 1.86937 0.00000 0.00000 0.00003 0.00003 1.86940 A33 1.18659 0.00000 0.00000 0.00003 0.00003 1.18662 A34 1.98243 0.00000 0.00000 -0.00002 -0.00002 1.98242 A35 1.86937 0.00000 0.00000 0.00004 0.00004 1.86940 A36 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A37 2.43123 0.00000 0.00000 0.00002 0.00002 2.43125 A38 1.47363 0.00000 0.00000 0.00003 0.00003 1.47366 A39 2.43126 0.00000 0.00000 -0.00001 -0.00001 2.43125 A40 1.47362 0.00000 0.00000 0.00003 0.00003 1.47366 A41 2.24424 0.00000 0.00000 -0.00005 -0.00005 2.24419 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.96249 0.00000 0.00000 -0.00004 -0.00004 2.96244 D3 -2.96250 0.00000 0.00000 0.00005 0.00005 -2.96244 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.02535 0.00000 0.00000 0.00000 0.00000 0.02534 D6 -3.13340 0.00000 0.00000 -0.00001 -0.00001 -3.13341 D7 2.98489 0.00000 0.00000 -0.00006 -0.00006 2.98483 D8 -0.17386 0.00000 0.00000 -0.00006 -0.00006 -0.17392 D9 2.86164 0.00000 0.00000 -0.00007 -0.00007 2.86157 D10 0.79326 0.00000 0.00000 -0.00003 -0.00003 0.79322 D11 -0.64277 0.00000 0.00000 -0.00014 -0.00014 -0.64290 D12 -0.09461 0.00000 0.00000 -0.00001 -0.00001 -0.09463 D13 -2.16299 0.00000 0.00000 0.00002 0.00002 -2.16298 D14 2.68417 0.00000 0.00000 -0.00008 -0.00008 2.68408 D15 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D16 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D17 -2.98488 0.00000 0.00000 0.00005 0.00005 -2.98483 D18 0.17387 0.00000 0.00000 0.00005 0.00005 0.17392 D19 -2.86165 0.00000 0.00000 0.00008 0.00008 -2.86157 D20 -0.79326 0.00000 0.00000 0.00004 0.00004 -0.79322 D21 0.64280 0.00000 0.00000 0.00011 0.00011 0.64290 D22 0.09460 0.00000 0.00000 0.00003 0.00003 0.09463 D23 2.16299 0.00000 0.00000 -0.00001 -0.00001 2.16298 D24 -2.68414 0.00000 0.00000 0.00006 0.00006 -2.68408 D25 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D26 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D27 -3.13348 0.00000 0.00000 -0.00001 -0.00001 -3.13348 D28 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D31 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D34 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D35 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D37 -0.87975 0.00000 0.00000 0.00002 0.00002 -0.87973 D38 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D39 1.02175 0.00000 0.00000 0.00001 0.00001 1.02176 D40 -2.68149 0.00000 0.00000 -0.00002 -0.00002 -2.68151 D41 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D42 2.75377 0.00000 0.00000 0.00002 0.00002 2.75379 D43 -1.16085 0.00000 0.00000 0.00001 0.00001 -1.16084 D44 1.41909 0.00000 0.00000 -0.00002 -0.00002 1.41907 D45 0.87975 0.00000 0.00000 -0.00002 -0.00002 0.87973 D46 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D47 -1.02171 0.00000 0.00000 -0.00004 -0.00004 -1.02176 D48 2.68150 0.00000 0.00000 0.00002 0.00002 2.68151 D49 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D50 -2.75377 0.00000 0.00000 -0.00002 -0.00002 -2.75379 D51 1.16089 0.00000 0.00000 -0.00005 -0.00005 1.16084 D52 -1.41908 0.00000 0.00000 0.00001 0.00001 -1.41907 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000160 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy= 1.715342D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.084 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3681 -DE/DX = 0.0 ! ! R15 R(7,16) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,14) 1.084 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3681 -DE/DX = 0.0 ! ! R18 R(8,17) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,16) 2.4794 -DE/DX = 0.0 ! ! R20 R(15,17) 2.4794 -DE/DX = 0.0 ! ! R21 R(15,18) 1.4239 -DE/DX = 0.0 ! ! R22 R(15,19) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9772 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8151 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3814 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8148 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3815 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4123 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6236 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6236 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4124 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1425 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.193 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3503 -DE/DX = 0.0 ! ! A21 A(1,7,16) 124.1543 -DE/DX = 0.0 ! ! A22 A(13,7,15) 113.3272 -DE/DX = 0.0 ! ! A23 A(13,7,16) 111.7795 -DE/DX = 0.0 ! ! A24 A(2,8,14) 121.1927 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.351 -DE/DX = 0.0 ! ! A26 A(2,8,17) 124.1538 -DE/DX = 0.0 ! ! A27 A(14,8,15) 113.3272 -DE/DX = 0.0 ! ! A28 A(14,8,17) 111.7795 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2794 -DE/DX = 0.0 ! ! A30 A(7,15,17) 67.9865 -DE/DX = 0.0 ! ! A31 A(7,15,18) 113.5833 -DE/DX = 0.0 ! ! A32 A(7,15,19) 107.107 -DE/DX = 0.0 ! ! A33 A(8,15,16) 67.9867 -DE/DX = 0.0 ! ! A34 A(8,15,18) 113.5851 -DE/DX = 0.0 ! ! A35 A(8,15,19) 107.1069 -DE/DX = 0.0 ! ! A36 A(16,15,17) 52.277 -DE/DX = 0.0 ! ! A37 A(16,15,18) 139.2992 -DE/DX = 0.0 ! ! A38 A(16,15,19) 84.4325 -DE/DX = 0.0 ! ! A39 A(17,15,18) 139.3012 -DE/DX = 0.0 ! ! A40 A(17,15,19) 84.4324 -DE/DX = 0.0 ! ! A41 A(18,15,19) 128.5855 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.738 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7385 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4522 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5306 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.0215 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.9613 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 163.9598 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 45.4503 -DE/DX = 0.0 ! ! D11 D(2,1,7,16) -36.8279 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -5.421 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -123.9305 -DE/DX = 0.0 ! ! D14 D(6,1,7,16) 153.7914 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.452 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5308 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.021 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.9618 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -163.9605 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -45.4505 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) 36.8296 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 5.4201 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 123.93 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) -153.7899 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4898 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.8018 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5352 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.1732 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0001 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.7192 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.7194 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0001 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.5353 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.8018 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1731 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -50.4058 -DE/DX = 0.0 ! ! D38 D(1,7,15,17) -77.1666 -DE/DX = 0.0 ! ! D39 D(1,7,15,18) 58.542 -DE/DX = 0.0 ! ! D40 D(1,7,15,19) -153.6382 -DE/DX = 0.0 ! ! D41 D(13,7,15,8) -175.4598 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 157.7794 -DE/DX = 0.0 ! ! D43 D(13,7,15,18) -66.512 -DE/DX = 0.0 ! ! D44 D(13,7,15,19) 81.3078 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) 50.4058 -DE/DX = 0.0 ! ! D46 D(2,8,15,16) 77.1664 -DE/DX = 0.0 ! ! D47 D(2,8,15,18) -58.5398 -DE/DX = 0.0 ! ! D48 D(2,8,15,19) 153.6384 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 175.4598 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -157.7795 -DE/DX = 0.0 ! ! D51 D(14,8,15,18) 66.5143 -DE/DX = 0.0 ! ! 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