Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11116. 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 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New f older\Endo_TS_OPT_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid=ultraf ine ---------------------------------------------------------------------- 1/10=4,11=1,14=-1,18=20,19=15,26=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; 1/10=4,11=1,14=-1,18=20,19=15,26=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; 1/11=1,14=-1,18=20,19=15,26=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 1.91838 1.31978 -0.15955 C 0.66304 0.74104 0.09964 C 0.55935 -0.6525 0.24329 C 1.71921 -1.44376 0.12639 C 2.95852 -0.86044 -0.12879 C 3.06003 0.5286 -0.27158 H 2.00039 2.40021 -0.27649 H 1.64628 -2.52481 0.23389 H 3.84671 -1.48371 -0.21904 H 4.02616 0.9878 -0.47167 S -2.20208 -0.38547 0.06053 O -1.70709 1.09886 0.69171 O -2.2273 -0.31881 -1.40176 C -0.51222 1.67892 0.16975 H -0.74406 2.08918 -0.83735 H -0.3305 2.51728 0.87592 C -0.72729 -1.34275 0.54238 H -0.77053 -2.33238 0.04564 H -0.80024 -1.53972 1.63189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4064 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3935 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0898 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4048 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.5053 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4089 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3933 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0888 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0888 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.6872 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.464 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.8231 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.4271 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1119 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.1111 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1081 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1096 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8261 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.663 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.5108 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.5345 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 116.6852 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 123.7595 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2011 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 122.9338 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 117.8546 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.8186 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 119.6213 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 119.5598 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.9035 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.0737 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 120.0227 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7159 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.1673 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.1166 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 109.7945 calculate D2E/DX2 analytically ! ! A20 A(12,11,17) 97.2236 calculate D2E/DX2 analytically ! ! A21 A(13,11,17) 107.5681 calculate D2E/DX2 analytically ! ! A22 A(11,12,14) 117.8009 calculate D2E/DX2 analytically ! ! A23 A(2,14,12) 114.6765 calculate D2E/DX2 analytically ! ! A24 A(2,14,15) 110.5187 calculate D2E/DX2 analytically ! ! A25 A(2,14,16) 111.8414 calculate D2E/DX2 analytically ! ! A26 A(12,14,15) 107.8585 calculate D2E/DX2 analytically ! ! A27 A(12,14,16) 102.1902 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 109.3518 calculate D2E/DX2 analytically ! ! A29 A(3,17,11) 113.7116 calculate D2E/DX2 analytically ! ! A30 A(3,17,18) 110.9357 calculate D2E/DX2 analytically ! ! A31 A(3,17,19) 109.6346 calculate D2E/DX2 analytically ! ! A32 A(11,17,18) 108.5952 calculate D2E/DX2 analytically ! ! A33 A(11,17,19) 107.4311 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 106.2045 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.1889 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -178.5917 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.6846 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) 1.2818 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1934 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.9588 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.6803 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.1674 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0976 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 178.8914 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) 178.3811 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,17) -2.8251 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,12) -168.1195 calculate D2E/DX2 analytically ! ! D14 D(1,2,14,15) 69.7194 calculate D2E/DX2 analytically ! ! D15 D(1,2,14,16) -52.3659 calculate D2E/DX2 analytically ! ! D16 D(3,2,14,12) 13.552 calculate D2E/DX2 analytically ! ! D17 D(3,2,14,15) -108.6091 calculate D2E/DX2 analytically ! ! D18 D(3,2,14,16) 129.3056 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -0.014 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) -179.839 calculate D2E/DX2 analytically ! ! D21 D(17,3,4,5) -178.8689 calculate D2E/DX2 analytically ! ! D22 D(17,3,4,8) 1.306 calculate D2E/DX2 analytically ! ! D23 D(2,3,17,11) 23.0987 calculate D2E/DX2 analytically ! ! D24 D(2,3,17,18) 145.8458 calculate D2E/DX2 analytically ! ! D25 D(2,3,17,19) -97.171 calculate D2E/DX2 analytically ! ! D26 D(4,3,17,11) -158.0922 calculate D2E/DX2 analytically ! ! D27 D(4,3,17,18) -35.345 calculate D2E/DX2 analytically ! ! D28 D(4,3,17,19) 81.6381 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0182 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -179.8618 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.8434 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.0366 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.1071 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.9549 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.773 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.0748 calculate D2E/DX2 analytically ! ! D37 D(13,11,12,14) -50.6839 calculate D2E/DX2 analytically ! ! D38 D(17,11,12,14) 60.9687 calculate D2E/DX2 analytically ! ! D39 D(12,11,17,3) -45.5395 calculate D2E/DX2 analytically ! ! D40 D(12,11,17,18) -169.563 calculate D2E/DX2 analytically ! ! D41 D(12,11,17,19) 75.9652 calculate D2E/DX2 analytically ! ! D42 D(13,11,17,3) 67.9253 calculate D2E/DX2 analytically ! ! D43 D(13,11,17,18) -56.0982 calculate D2E/DX2 analytically ! ! D44 D(13,11,17,19) -170.57 calculate D2E/DX2 analytically ! ! D45 D(11,12,14,2) -48.6305 calculate D2E/DX2 analytically ! ! D46 D(11,12,14,15) 74.9631 calculate D2E/DX2 analytically ! ! D47 D(11,12,14,16) -169.8372 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.918380 1.319779 -0.159552 2 6 0 0.663043 0.741035 0.099639 3 6 0 0.559354 -0.652500 0.243286 4 6 0 1.719212 -1.443757 0.126385 5 6 0 2.958523 -0.860439 -0.128788 6 6 0 3.060030 0.528595 -0.271580 7 1 0 2.000391 2.400209 -0.276494 8 1 0 1.646282 -2.524810 0.233893 9 1 0 3.846705 -1.483711 -0.219037 10 1 0 4.026161 0.987797 -0.471665 11 16 0 -2.202083 -0.385474 0.060530 12 8 0 -1.707088 1.098863 0.691708 13 8 0 -2.227299 -0.318811 -1.401758 14 6 0 -0.512218 1.678924 0.169745 15 1 0 -0.744062 2.089177 -0.837349 16 1 0 -0.330504 2.517278 0.875920 17 6 0 -0.727288 -1.342751 0.542384 18 1 0 -0.770531 -2.332377 0.045636 19 1 0 -0.800236 -1.539720 1.631892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406412 0.000000 3 C 2.428809 1.404751 0.000000 4 C 2.785419 2.426834 1.408909 0.000000 5 C 2.415822 2.808225 2.436737 1.393293 0.000000 6 C 1.393516 2.434847 2.813086 2.417921 1.400039 7 H 1.089830 2.163986 3.415522 3.875235 3.401714 8 H 3.874236 3.413287 2.164959 1.088831 2.150266 9 H 3.403165 3.897018 3.422182 2.155722 1.088798 10 H 2.156471 3.420211 3.901343 3.404722 2.161803 11 S 4.464811 3.078880 2.780330 4.062124 5.185874 12 O 3.730612 2.469030 2.899157 4.303956 5.126403 13 O 4.627603 3.425134 3.253145 4.379004 5.367175 14 C 2.478957 1.505254 2.566946 3.838267 4.310862 15 H 2.853065 2.162262 3.222337 4.413403 4.786588 16 H 2.750216 2.178253 3.352546 4.522492 4.820385 17 C 3.818552 2.543857 1.490421 2.483671 3.777340 18 H 4.539889 3.391742 2.151661 2.644804 4.012838 19 H 4.333230 3.113009 2.136322 2.936559 4.205911 6 7 8 9 10 6 C 0.000000 7 H 2.150767 0.000000 8 H 3.402568 4.964041 0.000000 9 H 2.161248 4.300815 2.476064 0.000000 10 H 1.088260 2.477245 4.301168 2.490859 0.000000 11 S 5.351229 5.053158 4.406441 6.154033 6.400010 12 O 4.896789 4.046766 4.958396 6.192234 5.851147 13 O 5.472773 5.150985 4.748307 6.296773 6.455855 14 C 3.778754 2.651902 4.725951 5.399409 4.635294 15 H 4.150497 2.818390 5.305674 5.850041 4.909357 16 H 4.094794 2.602851 5.453672 5.886928 4.809972 17 C 4.302122 4.703248 2.669506 4.639078 5.390271 18 H 4.791553 5.493555 2.431760 4.702037 5.856570 19 H 4.775226 5.196969 2.985005 5.002313 5.840154 11 12 13 14 15 11 S 0.000000 12 O 1.687205 0.000000 13 O 1.464024 2.581282 0.000000 14 C 2.670077 1.427106 3.066279 0.000000 15 H 3.009304 2.060620 2.883913 1.111889 0.000000 16 H 3.548752 1.985150 4.102322 1.111099 1.813723 17 C 1.823070 2.635106 2.660484 3.052152 3.698929 18 H 2.416608 3.614963 2.876034 4.021525 4.508936 19 H 2.401382 2.944223 3.567935 3.546900 4.389670 16 17 18 19 16 H 0.000000 17 C 3.894677 0.000000 18 H 4.939853 1.108146 0.000000 19 H 4.153477 1.109570 1.773526 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 -1.918380 1.319779 0.159552 2 6 0 -0.663043 0.741035 -0.099639 3 6 0 -0.559354 -0.652500 -0.243286 4 6 0 -1.719212 -1.443757 -0.126385 5 6 0 -2.958523 -0.860439 0.128788 6 6 0 -3.060030 0.528595 0.271580 7 1 0 -2.000391 2.400209 0.276494 8 1 0 -1.646282 -2.524810 -0.233893 9 1 0 -3.846705 -1.483711 0.219037 10 1 0 -4.026161 0.987797 0.471665 11 16 0 2.202083 -0.385474 -0.060530 12 8 0 1.707088 1.098863 -0.691708 13 8 0 2.227299 -0.318811 1.401758 14 6 0 0.512218 1.678924 -0.169745 15 1 0 0.744062 2.089177 0.837349 16 1 0 0.330504 2.517278 -0.875920 17 6 0 0.727288 -1.342751 -0.542384 18 1 0 0.770531 -2.332377 -0.045636 19 1 0 0.800236 -1.539720 -1.631892 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1494796 0.7367189 0.6153884 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 343.1125325165 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) = -0.780082293751E-01 A.U. after 22 cycles NFock= 21 Conv=0.66D-08 -V/T= 0.9977 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=1.27D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=8.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.29D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.33D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=7.55D-08 Max=8.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.47D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.17D-09 Max=3.27D-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 -- -1.16458 -1.10357 -1.06585 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92040 -0.86110 -0.81018 -0.78518 -0.70604 Alpha occ. eigenvalues -- -0.64945 -0.61642 -0.59020 -0.58771 -0.57236 Alpha occ. eigenvalues -- -0.54548 -0.53536 -0.52654 -0.51516 -0.48779 Alpha occ. eigenvalues -- -0.47461 -0.46801 -0.45090 -0.44570 -0.40965 Alpha occ. eigenvalues -- -0.39669 -0.35902 -0.34802 -0.32890 Alpha virt. eigenvalues -- 0.00404 0.00549 0.01027 0.02676 0.04943 Alpha virt. eigenvalues -- 0.09007 0.11161 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17825 0.18008 0.18553 Alpha virt. eigenvalues -- 0.19294 0.20041 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21086 0.21694 0.22031 0.22253 0.22629 Alpha virt. eigenvalues -- 0.22874 0.23398 0.26675 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.142129 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.092819 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896902 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201282 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.119018 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158035 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852362 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847925 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854404 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850817 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.784089 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572158 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.691670 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.019465 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852901 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844776 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.606964 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807090 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.805193 Mulliken charges: 1 1 C -0.142129 2 C -0.092819 3 C 0.103098 4 C -0.201282 5 C -0.119018 6 C -0.158035 7 H 0.147638 8 H 0.152075 9 H 0.145596 10 H 0.149183 11 S 1.215911 12 O -0.572158 13 O -0.691670 14 C -0.019465 15 H 0.147099 16 H 0.155224 17 C -0.606964 18 H 0.192910 19 H 0.194807 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005509 2 C -0.092819 3 C 0.103098 4 C -0.049207 5 C 0.026578 6 C -0.008852 11 S 1.215911 12 O -0.572158 13 O -0.691670 14 C 0.282858 17 C -0.219247 APT charges: 1 1 C -0.142129 2 C -0.092819 3 C 0.103098 4 C -0.201282 5 C -0.119018 6 C -0.158035 7 H 0.147638 8 H 0.152075 9 H 0.145596 10 H 0.149183 11 S 1.215911 12 O -0.572158 13 O -0.691670 14 C -0.019465 15 H 0.147099 16 H 0.155224 17 C -0.606964 18 H 0.192910 19 H 0.194807 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005509 2 C -0.092819 3 C 0.103098 4 C -0.049207 5 C 0.026578 6 C -0.008852 11 S 1.215911 12 O -0.572158 13 O -0.691670 14 C 0.282858 17 C -0.219247 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4481 Y= -0.9238 Z= -2.6653 Tot= 3.1708 N-N= 3.431125325165D+02 E-N=-6.145557248751D+02 KE=-3.440759527909D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.953 -0.844 93.860 -2.954 0.603 44.262 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 -0.000007397 -0.000028685 0.000005119 2 6 0.000009033 0.000014032 -0.000017373 3 6 -0.000006860 0.000037218 0.000019516 4 6 0.000040572 0.000007621 -0.000010404 5 6 -0.000016612 0.000019157 0.000001768 6 6 -0.000024301 -0.000012907 0.000003694 7 1 0.000001211 -0.000000407 -0.000000874 8 1 -0.000003088 -0.000001779 -0.000000765 9 1 -0.000000634 0.000001167 0.000000304 10 1 -0.000001206 -0.000001147 0.000000607 11 16 0.000046715 -0.000020714 -0.000024400 12 8 -0.000010404 -0.000002023 0.000019812 13 8 -0.000006999 -0.000000876 0.000018099 14 6 0.000022738 0.000032182 0.000013042 15 1 -0.000001155 -0.000015975 -0.000027434 16 1 0.000008904 -0.000019898 0.000009901 17 6 -0.000042730 0.000008758 -0.000009779 18 1 -0.000006496 -0.000017045 0.000003503 19 1 -0.000001289 0.000001320 -0.000004337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046715 RMS 0.000016914 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038193 RMS 0.000009946 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00032 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03736 0.04383 0.04579 Eigenvalues --- 0.05347 0.07475 0.08151 0.08910 0.09103 Eigenvalues --- 0.09383 0.10665 0.10920 0.11173 0.11240 Eigenvalues --- 0.14503 0.15119 0.15695 0.15868 0.16005 Eigenvalues --- 0.16696 0.19260 0.20704 0.24241 0.24999 Eigenvalues --- 0.25242 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28063 0.28148 0.35815 0.37868 0.40885 Eigenvalues --- 0.48198 0.49704 0.52468 0.53123 0.53990 Eigenvalues --- 0.68850 RFO step: Lambda=-8.31518735D-08 EMin= 3.19983799D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00108908 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65773 -0.00003 0.00000 -0.00005 -0.00005 2.65769 R2 2.63336 -0.00003 0.00000 -0.00004 -0.00004 2.63332 R3 2.05948 0.00000 0.00000 0.00001 0.00001 2.05949 R4 2.65459 -0.00001 0.00000 -0.00001 -0.00001 2.65458 R5 2.84452 -0.00003 0.00000 -0.00001 -0.00001 2.84451 R6 2.66245 0.00002 0.00000 0.00003 0.00003 2.66248 R7 2.81649 0.00002 0.00000 0.00003 0.00003 2.81652 R8 2.63294 -0.00002 0.00000 -0.00005 -0.00005 2.63290 R9 2.05759 0.00000 0.00000 0.00001 0.00001 2.05760 R10 2.64569 -0.00003 0.00000 -0.00004 -0.00004 2.64565 R11 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R12 2.05651 0.00000 0.00000 0.00000 0.00000 2.05652 R13 3.18836 0.00001 0.00000 0.00012 0.00012 3.18848 R14 2.76660 -0.00002 0.00000 -0.00007 -0.00007 2.76654 R15 3.44510 -0.00004 0.00000 -0.00020 -0.00020 3.44490 R16 2.69684 0.00001 0.00000 0.00006 0.00006 2.69690 R17 2.10117 0.00002 0.00000 0.00007 0.00007 2.10124 R18 2.09967 -0.00001 0.00000 -0.00005 -0.00005 2.09963 R19 2.09409 0.00001 0.00000 0.00000 0.00000 2.09409 R20 2.09678 0.00000 0.00000 0.00001 0.00001 2.09679 A1 2.10881 0.00001 0.00000 0.00001 0.00001 2.10883 A2 2.08851 0.00000 0.00000 0.00001 0.00001 2.08852 A3 2.08586 0.00000 0.00000 -0.00002 -0.00002 2.08584 A4 2.08627 0.00000 0.00000 -0.00001 -0.00001 2.08626 A5 2.03654 0.00000 0.00000 -0.00004 -0.00003 2.03651 A6 2.16001 0.00000 0.00000 0.00005 0.00005 2.16006 A7 2.08045 -0.00001 0.00000 0.00000 0.00000 2.08045 A8 2.14560 0.00001 0.00000 -0.00012 -0.00012 2.14548 A9 2.05695 0.00000 0.00000 0.00012 0.00012 2.05708 A10 2.10868 0.00000 0.00000 -0.00001 -0.00001 2.10868 A11 2.08779 0.00000 0.00000 -0.00004 -0.00004 2.08774 A12 2.08671 0.00000 0.00000 0.00005 0.00005 2.08676 A13 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A14 2.09568 0.00000 0.00000 0.00001 0.00001 2.09569 A15 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A16 2.08944 0.00000 0.00000 0.00001 0.00001 2.08945 A17 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A18 2.09643 0.00000 0.00000 -0.00001 -0.00001 2.09642 A19 1.91628 0.00000 0.00000 0.00011 0.00011 1.91639 A20 1.69687 0.00001 0.00000 -0.00028 -0.00028 1.69659 A21 1.87742 0.00001 0.00000 0.00026 0.00026 1.87767 A22 2.05601 -0.00001 0.00000 0.00002 0.00002 2.05603 A23 2.00148 -0.00001 0.00000 0.00009 0.00009 2.00158 A24 1.92892 -0.00001 0.00000 -0.00017 -0.00017 1.92875 A25 1.95200 -0.00001 0.00000 -0.00017 -0.00017 1.95183 A26 1.88249 0.00000 0.00000 -0.00015 -0.00015 1.88234 A27 1.78356 0.00001 0.00000 0.00001 0.00001 1.78357 A28 1.90855 0.00002 0.00000 0.00042 0.00042 1.90897 A29 1.98464 -0.00001 0.00000 -0.00039 -0.00039 1.98425 A30 1.93619 0.00001 0.00000 0.00026 0.00026 1.93645 A31 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A32 1.89534 0.00000 0.00000 0.00025 0.00025 1.89559 A33 1.87503 0.00000 0.00000 0.00001 0.00001 1.87503 A34 1.85362 -0.00001 0.00000 -0.00010 -0.00010 1.85352 D1 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D2 -3.11701 0.00000 0.00000 -0.00012 -0.00012 -3.11714 D3 3.13609 0.00000 0.00000 -0.00003 -0.00003 3.13606 D4 0.02237 0.00000 0.00000 -0.00015 -0.00015 0.02222 D5 0.00338 0.00000 0.00000 0.00003 0.00003 0.00340 D6 -3.14087 0.00000 0.00000 0.00002 0.00002 -3.14086 D7 -3.13601 0.00000 0.00000 0.00005 0.00005 -3.13596 D8 0.00292 0.00000 0.00000 0.00005 0.00005 0.00297 D9 0.00170 0.00000 0.00000 -0.00006 -0.00006 0.00164 D10 3.12224 0.00000 0.00000 0.00016 0.00016 3.12240 D11 3.11334 0.00000 0.00000 0.00007 0.00007 3.11340 D12 -0.04931 0.00001 0.00000 0.00029 0.00029 -0.04902 D13 -2.93424 0.00000 0.00000 -0.00157 -0.00157 -2.93581 D14 1.21683 0.00001 0.00000 -0.00131 -0.00131 1.21552 D15 -0.91396 0.00000 0.00000 -0.00162 -0.00162 -0.91558 D16 0.23653 0.00000 0.00000 -0.00170 -0.00170 0.23483 D17 -1.89559 0.00001 0.00000 -0.00144 -0.00144 -1.89703 D18 2.25681 -0.00001 0.00000 -0.00174 -0.00174 2.25506 D19 -0.00024 0.00000 0.00000 0.00011 0.00011 -0.00014 D20 -3.13878 0.00000 0.00000 0.00011 0.00011 -3.13867 D21 -3.12185 0.00000 0.00000 -0.00010 -0.00010 -3.12195 D22 0.02279 0.00000 0.00000 -0.00010 -0.00010 0.02270 D23 0.40315 0.00000 0.00000 0.00148 0.00148 0.40463 D24 2.54549 0.00000 0.00000 0.00171 0.00171 2.54720 D25 -1.69595 0.00000 0.00000 0.00174 0.00174 -1.69422 D26 -2.75923 0.00000 0.00000 0.00170 0.00170 -2.75753 D27 -0.61689 0.00000 0.00000 0.00193 0.00193 -0.61496 D28 1.42485 0.00001 0.00000 0.00196 0.00196 1.42681 D29 0.00032 0.00000 0.00000 -0.00008 -0.00008 0.00024 D30 -3.13918 0.00000 0.00000 -0.00006 -0.00006 -3.13924 D31 3.13886 0.00000 0.00000 -0.00009 -0.00009 3.13877 D32 -0.00064 0.00000 0.00000 -0.00006 -0.00006 -0.00070 D33 -0.00187 0.00000 0.00000 0.00001 0.00001 -0.00185 D34 -3.14081 0.00000 0.00000 0.00002 0.00002 -3.14078 D35 3.13763 0.00000 0.00000 -0.00001 -0.00001 3.13762 D36 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D37 -0.88460 -0.00001 0.00000 0.00025 0.00025 -0.88435 D38 1.06410 0.00001 0.00000 0.00044 0.00044 1.06454 D39 -0.79481 0.00000 0.00000 -0.00166 -0.00166 -0.79648 D40 -2.95943 -0.00001 0.00000 -0.00190 -0.00190 -2.96134 D41 1.32584 -0.00001 0.00000 -0.00191 -0.00191 1.32393 D42 1.18552 0.00001 0.00000 -0.00158 -0.00158 1.18394 D43 -0.97910 0.00000 0.00000 -0.00182 -0.00182 -0.98092 D44 -2.97701 0.00000 0.00000 -0.00183 -0.00183 -2.97884 D45 -0.84876 0.00000 0.00000 0.00120 0.00120 -0.84756 D46 1.30835 -0.00001 0.00000 0.00094 0.00094 1.30929 D47 -2.96422 0.00001 0.00000 0.00135 0.00135 -2.96287 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004492 0.001800 NO RMS Displacement 0.001089 0.001200 YES Predicted change in Energy=-4.157594D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.918155 1.319718 -0.159744 2 6 0 0.662915 0.741007 0.099855 3 6 0 0.559276 -0.652516 0.243586 4 6 0 1.719103 -1.443785 0.126273 5 6 0 2.958313 -0.860465 -0.129255 6 6 0 3.059755 0.528547 -0.272095 7 1 0 2.000144 2.400145 -0.276783 8 1 0 1.646150 -2.524844 0.233747 9 1 0 3.846479 -1.483724 -0.219771 10 1 0 4.025825 0.987750 -0.472482 11 16 0 -2.201622 -0.385834 0.058768 12 8 0 -1.707623 1.098501 0.690905 13 8 0 -2.224922 -0.319070 -1.403511 14 6 0 -0.512255 1.678967 0.170440 15 1 0 -0.743449 2.090263 -0.836418 16 1 0 -0.330716 2.516268 0.877869 17 6 0 -0.727403 -1.342632 0.542924 18 1 0 -0.770336 -2.333081 0.047791 19 1 0 -0.801017 -1.537908 1.632697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406388 0.000000 3 C 2.428772 1.404744 0.000000 4 C 2.785386 2.426839 1.408924 0.000000 5 C 2.415793 2.808212 2.436725 1.393269 0.000000 6 C 1.393493 2.434816 2.813046 2.417879 1.400017 7 H 1.089836 2.163973 3.415497 3.875208 3.401680 8 H 3.874207 3.413277 2.164949 1.088834 2.150279 9 H 3.403134 3.897008 3.422178 2.155706 1.088799 10 H 2.156451 3.420178 3.901305 3.404678 2.161778 11 S 4.464216 3.078479 2.779899 4.061515 5.185128 12 O 3.730792 2.469127 2.899136 4.304007 5.126516 13 O 4.625761 3.423956 3.252057 4.377277 5.364956 14 C 2.478906 1.505249 2.566971 3.838292 4.310843 15 H 2.852326 2.162165 3.222784 4.413664 4.786430 16 H 2.750599 2.178109 3.351954 4.522022 4.820201 17 C 3.818485 2.543785 1.490438 2.483792 3.777407 18 H 4.540264 3.392188 2.151861 2.644676 4.012825 19 H 4.332756 3.112259 2.136340 2.937547 4.206657 6 7 8 9 10 6 C 0.000000 7 H 2.150738 0.000000 8 H 3.402550 4.964017 0.000000 9 H 2.161228 4.300772 2.476097 0.000000 10 H 1.088262 2.477205 4.301154 2.490825 0.000000 11 S 5.350481 5.052634 4.405829 6.153249 6.399223 12 O 4.896948 4.047003 4.958368 6.192355 5.851338 13 O 5.470499 5.149255 4.746710 6.294408 6.453405 14 C 3.778697 2.651840 4.725964 5.399392 4.635224 15 H 4.149913 2.817183 5.306095 5.849878 4.908560 16 H 4.094966 2.603769 5.453045 5.886740 4.810330 17 C 4.302107 4.703170 2.669638 4.639181 5.390260 18 H 4.791747 5.494028 2.431205 4.701912 5.856771 19 H 4.775356 5.196237 2.986592 5.003378 5.840302 11 12 13 14 15 11 S 0.000000 12 O 1.687271 0.000000 13 O 1.463988 2.581411 0.000000 14 C 2.670175 1.427140 3.066382 0.000000 15 H 3.009765 2.060567 2.884656 1.111926 0.000000 16 H 3.548720 1.985168 4.102664 1.111074 1.814003 17 C 1.822962 2.634741 2.660611 3.052063 3.699677 18 H 2.416707 3.614950 2.877211 4.022211 4.510934 19 H 2.401295 2.942713 3.568141 3.545400 4.389017 16 17 18 19 16 H 0.000000 17 C 3.893669 0.000000 18 H 4.939482 1.108147 0.000000 19 H 4.150578 1.109575 1.773462 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 -1.918003 1.319766 0.159730 2 6 0 -0.662784 0.741124 -0.100125 3 6 0 -0.559136 -0.652373 -0.244102 4 6 0 -1.718932 -1.443685 -0.126775 5 6 0 -2.958121 -0.860432 0.129007 6 6 0 -3.059573 0.528554 0.272092 7 1 0 -1.999999 2.400172 0.276961 8 1 0 -1.645971 -2.524724 -0.234440 9 1 0 -3.846263 -1.483725 0.219530 10 1 0 -4.025627 0.987703 0.472679 11 16 0 2.201781 -0.385667 -0.059588 12 8 0 1.707672 1.098765 -0.691413 13 8 0 2.225264 -0.319147 1.402699 14 6 0 0.512358 1.679119 -0.170701 15 1 0 0.743671 2.090251 0.836197 16 1 0 0.330713 2.516536 -0.877966 17 6 0 0.727519 -1.342413 -0.543718 18 1 0 0.770535 -2.332944 -0.048757 19 1 0 0.801000 -1.537505 -1.633533 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488626 0.7369159 0.6155859 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 343.1216488344 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Endo_TS_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000050 0.000075 0.000024 Ang= -0.01 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) = -0.780082709115E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000051 -0.000000007 0.000000005 2 6 0.000000050 0.000000128 -0.000000040 3 6 0.000000055 -0.000000118 0.000000074 4 6 -0.000000063 0.000000000 0.000000004 5 6 0.000000026 0.000000078 -0.000000018 6 6 0.000000022 -0.000000076 0.000000008 7 1 -0.000000001 -0.000000001 0.000000000 8 1 -0.000000002 0.000000007 -0.000000001 9 1 -0.000000001 0.000000000 -0.000000002 10 1 -0.000000004 -0.000000003 -0.000000002 11 16 -0.000000073 -0.000000014 0.000000030 12 8 -0.000000034 0.000000044 -0.000000030 13 8 0.000000002 0.000000000 0.000000001 14 6 0.000000038 0.000000029 0.000000009 15 1 -0.000000007 0.000000001 0.000000008 16 1 0.000000002 -0.000000003 -0.000000004 17 6 0.000000040 -0.000000063 -0.000000036 18 1 0.000000011 0.000000008 -0.000000006 19 1 -0.000000011 -0.000000010 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000128 RMS 0.000000038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000019 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -4.15D-08 DEPred=-4.16D-08 R= 9.99D-01 Trust test= 9.99D-01 RLast= 7.62D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00032 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03424 0.03737 0.04382 0.04579 Eigenvalues --- 0.05347 0.07475 0.08151 0.08909 0.09104 Eigenvalues --- 0.09383 0.10665 0.10920 0.11173 0.11240 Eigenvalues --- 0.14503 0.15119 0.15695 0.15868 0.16004 Eigenvalues --- 0.16696 0.19260 0.20704 0.24242 0.25000 Eigenvalues --- 0.25241 0.25460 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35812 0.37869 0.40884 Eigenvalues --- 0.48196 0.49703 0.52465 0.53121 0.53990 Eigenvalues --- 0.68846 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.02991712D-14. DidBck=F Rises=F RFO-DIIS coefs: 0.99801 0.00199 Iteration 1 RMS(Cart)= 0.00000703 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 2.65769 0.00000 0.00000 0.00000 0.00000 2.65769 R2 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R3 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R4 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R5 2.84451 0.00000 0.00000 0.00000 0.00000 2.84451 R6 2.66248 0.00000 0.00000 0.00000 0.00000 2.66248 R7 2.81652 0.00000 0.00000 0.00000 0.00000 2.81652 R8 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R9 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R10 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R11 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 3.18848 0.00000 0.00000 0.00000 0.00000 3.18848 R14 2.76654 0.00000 0.00000 0.00000 0.00000 2.76654 R15 3.44490 0.00000 0.00000 0.00000 0.00000 3.44490 R16 2.69690 0.00000 0.00000 0.00000 0.00000 2.69690 R17 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 R18 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 R19 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 R20 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 A1 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A2 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A3 2.08584 0.00000 0.00000 0.00000 0.00000 2.08584 A4 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A5 2.03651 0.00000 0.00000 0.00000 0.00000 2.03651 A6 2.16006 0.00000 0.00000 0.00000 0.00000 2.16006 A7 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.14548 0.00000 0.00000 0.00000 0.00000 2.14548 A9 2.05708 0.00000 0.00000 0.00000 0.00000 2.05707 A10 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A11 2.08774 0.00000 0.00000 0.00000 0.00000 2.08774 A12 2.08676 0.00000 0.00000 0.00000 0.00000 2.08676 A13 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A14 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A15 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A18 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A19 1.91639 0.00000 0.00000 0.00000 0.00000 1.91639 A20 1.69659 0.00000 0.00000 0.00000 0.00000 1.69659 A21 1.87767 0.00000 0.00000 0.00000 0.00000 1.87767 A22 2.05603 0.00000 0.00000 0.00000 0.00000 2.05603 A23 2.00158 0.00000 0.00000 0.00000 0.00000 2.00157 A24 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A25 1.95183 0.00000 0.00000 0.00000 0.00000 1.95183 A26 1.88234 0.00000 0.00000 0.00000 0.00000 1.88234 A27 1.78357 0.00000 0.00000 0.00000 0.00000 1.78357 A28 1.90897 0.00000 0.00000 0.00000 0.00000 1.90897 A29 1.98425 0.00000 0.00000 0.00000 0.00000 1.98425 A30 1.93645 0.00000 0.00000 0.00000 0.00000 1.93645 A31 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A32 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A33 1.87503 0.00000 0.00000 0.00000 0.00000 1.87503 A34 1.85352 0.00000 0.00000 0.00000 0.00000 1.85352 D1 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D2 -3.11714 0.00000 0.00000 0.00000 0.00000 -3.11714 D3 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D4 0.02222 0.00000 0.00000 0.00000 0.00000 0.02222 D5 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D6 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D7 -3.13596 0.00000 0.00000 0.00000 0.00000 -3.13596 D8 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D9 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D10 3.12240 0.00000 0.00000 0.00000 0.00000 3.12240 D11 3.11340 0.00000 0.00000 0.00000 0.00000 3.11340 D12 -0.04902 0.00000 0.00000 0.00000 0.00000 -0.04902 D13 -2.93581 0.00000 0.00000 0.00001 0.00001 -2.93580 D14 1.21552 0.00000 0.00000 0.00001 0.00001 1.21553 D15 -0.91558 0.00000 0.00000 0.00001 0.00001 -0.91557 D16 0.23483 0.00000 0.00000 0.00001 0.00001 0.23484 D17 -1.89703 0.00000 0.00000 0.00001 0.00001 -1.89702 D18 2.25506 0.00000 0.00000 0.00001 0.00001 2.25507 D19 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D20 -3.13867 0.00000 0.00000 0.00000 0.00000 -3.13867 D21 -3.12195 0.00000 0.00000 0.00000 0.00000 -3.12195 D22 0.02270 0.00000 0.00000 0.00000 0.00000 0.02270 D23 0.40463 0.00000 0.00000 -0.00001 -0.00001 0.40462 D24 2.54720 0.00000 0.00000 -0.00001 -0.00001 2.54719 D25 -1.69422 0.00000 0.00000 -0.00001 -0.00001 -1.69423 D26 -2.75753 0.00000 0.00000 -0.00001 -0.00001 -2.75754 D27 -0.61496 0.00000 0.00000 -0.00001 -0.00001 -0.61497 D28 1.42681 0.00000 0.00000 -0.00001 -0.00001 1.42680 D29 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D30 -3.13924 0.00000 0.00000 0.00000 0.00000 -3.13924 D31 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D32 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D33 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D34 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D35 3.13762 0.00000 0.00000 0.00000 0.00000 3.13762 D36 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D37 -0.88435 0.00000 0.00000 0.00000 0.00000 -0.88435 D38 1.06454 0.00000 0.00000 0.00000 0.00000 1.06454 D39 -0.79648 0.00000 0.00000 0.00001 0.00001 -0.79646 D40 -2.96134 0.00000 0.00000 0.00001 0.00001 -2.96132 D41 1.32393 0.00000 0.00000 0.00001 0.00001 1.32395 D42 1.18394 0.00000 0.00000 0.00001 0.00001 1.18395 D43 -0.98092 0.00000 0.00000 0.00001 0.00001 -0.98091 D44 -2.97884 0.00000 0.00000 0.00001 0.00001 -2.97883 D45 -0.84756 0.00000 0.00000 -0.00001 -0.00001 -0.84757 D46 1.30929 0.00000 0.00000 -0.00001 -0.00001 1.30928 D47 -2.96287 0.00000 0.00000 0.00000 -0.00001 -2.96287 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000028 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-6.268787D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4064 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3935 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0898 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4047 -DE/DX = 0.0 ! ! R5 R(2,14) 1.5052 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4089 -DE/DX = 0.0 ! ! R7 R(3,17) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0888 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0888 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0883 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6873 -DE/DX = 0.0 ! ! R14 R(11,13) 1.464 -DE/DX = 0.0 ! ! R15 R(11,17) 1.823 -DE/DX = 0.0 ! ! R16 R(12,14) 1.4271 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1119 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1111 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1081 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1096 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8269 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6634 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.5096 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5337 -DE/DX = 0.0 ! ! A5 A(1,2,14) 116.6832 -DE/DX = 0.0 ! ! A6 A(3,2,14) 123.7625 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2009 -DE/DX = 0.0 ! ! A8 A(2,3,17) 122.9271 -DE/DX = 0.0 ! ! A9 A(4,3,17) 117.8617 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.8182 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.6188 -DE/DX = 0.0 ! ! A12 A(5,4,8) 119.5627 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.9033 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.0741 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.0225 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7167 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.1672 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1159 -DE/DX = 0.0 ! ! A19 A(12,11,13) 109.8009 -DE/DX = 0.0 ! ! A20 A(12,11,17) 97.2073 -DE/DX = 0.0 ! ! A21 A(13,11,17) 107.5828 -DE/DX = 0.0 ! ! A22 A(11,12,14) 117.8018 -DE/DX = 0.0 ! ! A23 A(2,14,12) 114.6818 -DE/DX = 0.0 ! ! A24 A(2,14,15) 110.5092 -DE/DX = 0.0 ! ! A25 A(2,14,16) 111.8317 -DE/DX = 0.0 ! ! A26 A(12,14,15) 107.8499 -DE/DX = 0.0 ! ! A27 A(12,14,16) 102.1908 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.3759 -DE/DX = 0.0 ! ! A29 A(3,17,11) 113.689 -DE/DX = 0.0 ! ! A30 A(3,17,18) 110.9504 -DE/DX = 0.0 ! ! A31 A(3,17,19) 109.6345 -DE/DX = 0.0 ! ! A32 A(11,17,18) 108.6094 -DE/DX = 0.0 ! ! A33 A(11,17,19) 107.4315 -DE/DX = 0.0 ! ! A34 A(18,17,19) 106.1986 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.189 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -178.5988 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.683 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) 1.2732 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.195 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.9578 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.6772 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.17 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0939 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 178.9004 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 178.3848 -DE/DX = 0.0 ! ! D12 D(14,2,3,17) -2.8088 -DE/DX = 0.0 ! ! D13 D(1,2,14,12) -168.2097 -DE/DX = 0.0 ! ! D14 D(1,2,14,15) 69.6441 -DE/DX = 0.0 ! ! D15 D(1,2,14,16) -52.4586 -DE/DX = 0.0 ! ! D16 D(3,2,14,12) 13.4546 -DE/DX = 0.0 ! ! D17 D(3,2,14,15) -108.6916 -DE/DX = 0.0 ! ! D18 D(3,2,14,16) 129.2057 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -0.0078 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) -179.8327 -DE/DX = 0.0 ! ! D21 D(17,3,4,5) -178.8747 -DE/DX = 0.0 ! ! D22 D(17,3,4,8) 1.3005 -DE/DX = 0.0 ! ! D23 D(2,3,17,11) 23.1837 -DE/DX = 0.0 ! ! D24 D(2,3,17,18) 145.944 -DE/DX = 0.0 ! ! D25 D(2,3,17,19) -97.0714 -DE/DX = 0.0 ! ! D26 D(4,3,17,11) -157.9948 -DE/DX = 0.0 ! ! D27 D(4,3,17,18) -35.2345 -DE/DX = 0.0 ! ! D28 D(4,3,17,19) 81.7501 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0135 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -179.865 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.8385 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.04 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1063 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.9535 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.7723 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.075 -DE/DX = 0.0 ! ! D37 D(13,11,12,14) -50.6697 -DE/DX = 0.0 ! ! D38 D(17,11,12,14) 60.9938 -DE/DX = 0.0 ! ! D39 D(12,11,17,3) -45.6347 -DE/DX = 0.0 ! ! D40 D(12,11,17,18) -169.672 -DE/DX = 0.0 ! ! D41 D(12,11,17,19) 75.8558 -DE/DX = 0.0 ! ! D42 D(13,11,17,3) 67.8346 -DE/DX = 0.0 ! ! D43 D(13,11,17,18) -56.2027 -DE/DX = 0.0 ! ! D44 D(13,11,17,19) -170.6748 -DE/DX = 0.0 ! ! D45 D(11,12,14,2) -48.5616 -DE/DX = 0.0 ! ! D46 D(11,12,14,15) 75.0167 -DE/DX = 0.0 ! ! D47 D(11,12,14,16) -169.7597 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.918155 1.319718 -0.159744 2 6 0 0.662915 0.741007 0.099855 3 6 0 0.559276 -0.652516 0.243586 4 6 0 1.719103 -1.443785 0.126273 5 6 0 2.958313 -0.860465 -0.129255 6 6 0 3.059755 0.528547 -0.272095 7 1 0 2.000144 2.400145 -0.276783 8 1 0 1.646150 -2.524844 0.233747 9 1 0 3.846479 -1.483724 -0.219771 10 1 0 4.025825 0.987750 -0.472482 11 16 0 -2.201622 -0.385834 0.058768 12 8 0 -1.707623 1.098501 0.690905 13 8 0 -2.224922 -0.319070 -1.403511 14 6 0 -0.512255 1.678967 0.170440 15 1 0 -0.743449 2.090263 -0.836418 16 1 0 -0.330716 2.516268 0.877869 17 6 0 -0.727403 -1.342632 0.542924 18 1 0 -0.770336 -2.333081 0.047791 19 1 0 -0.801017 -1.537908 1.632697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406388 0.000000 3 C 2.428772 1.404744 0.000000 4 C 2.785386 2.426839 1.408924 0.000000 5 C 2.415793 2.808212 2.436725 1.393269 0.000000 6 C 1.393493 2.434816 2.813046 2.417879 1.400017 7 H 1.089836 2.163973 3.415497 3.875208 3.401680 8 H 3.874207 3.413277 2.164949 1.088834 2.150279 9 H 3.403134 3.897008 3.422178 2.155706 1.088799 10 H 2.156451 3.420178 3.901305 3.404678 2.161778 11 S 4.464216 3.078479 2.779899 4.061515 5.185128 12 O 3.730792 2.469127 2.899136 4.304007 5.126516 13 O 4.625761 3.423956 3.252057 4.377277 5.364956 14 C 2.478906 1.505249 2.566971 3.838292 4.310843 15 H 2.852326 2.162165 3.222784 4.413664 4.786430 16 H 2.750599 2.178109 3.351954 4.522022 4.820201 17 C 3.818485 2.543785 1.490438 2.483792 3.777407 18 H 4.540264 3.392188 2.151861 2.644676 4.012825 19 H 4.332756 3.112259 2.136340 2.937547 4.206657 6 7 8 9 10 6 C 0.000000 7 H 2.150738 0.000000 8 H 3.402550 4.964017 0.000000 9 H 2.161228 4.300772 2.476097 0.000000 10 H 1.088262 2.477205 4.301154 2.490825 0.000000 11 S 5.350481 5.052634 4.405829 6.153249 6.399223 12 O 4.896948 4.047003 4.958368 6.192355 5.851338 13 O 5.470499 5.149255 4.746710 6.294408 6.453405 14 C 3.778697 2.651840 4.725964 5.399392 4.635224 15 H 4.149913 2.817183 5.306095 5.849878 4.908560 16 H 4.094966 2.603769 5.453045 5.886740 4.810330 17 C 4.302107 4.703170 2.669638 4.639181 5.390260 18 H 4.791747 5.494028 2.431205 4.701912 5.856771 19 H 4.775356 5.196237 2.986592 5.003378 5.840302 11 12 13 14 15 11 S 0.000000 12 O 1.687271 0.000000 13 O 1.463988 2.581411 0.000000 14 C 2.670175 1.427140 3.066382 0.000000 15 H 3.009765 2.060567 2.884656 1.111926 0.000000 16 H 3.548720 1.985168 4.102664 1.111074 1.814003 17 C 1.822962 2.634741 2.660611 3.052063 3.699677 18 H 2.416707 3.614950 2.877211 4.022211 4.510934 19 H 2.401295 2.942713 3.568141 3.545400 4.389017 16 17 18 19 16 H 0.000000 17 C 3.893669 0.000000 18 H 4.939482 1.108147 0.000000 19 H 4.150578 1.109575 1.773462 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 -1.918003 1.319766 0.159730 2 6 0 -0.662784 0.741124 -0.100125 3 6 0 -0.559136 -0.652373 -0.244102 4 6 0 -1.718932 -1.443685 -0.126775 5 6 0 -2.958121 -0.860432 0.129007 6 6 0 -3.059573 0.528554 0.272092 7 1 0 -1.999999 2.400172 0.276961 8 1 0 -1.645971 -2.524724 -0.234440 9 1 0 -3.846263 -1.483725 0.219530 10 1 0 -4.025627 0.987703 0.472679 11 16 0 2.201781 -0.385667 -0.059588 12 8 0 1.707672 1.098765 -0.691413 13 8 0 2.225264 -0.319147 1.402699 14 6 0 0.512358 1.679119 -0.170701 15 1 0 0.743671 2.090251 0.836197 16 1 0 0.330713 2.516536 -0.877966 17 6 0 0.727519 -1.342413 -0.543718 18 1 0 0.770535 -2.332944 -0.048757 19 1 0 0.801000 -1.537505 -1.633533 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488626 0.7369159 0.6155859 ********************************************************************** 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 -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81017 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.142137 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.092856 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896935 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201229 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.119036 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158020 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852360 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847928 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854401 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850818 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.784071 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572249 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.691595 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.019425 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852899 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844778 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.606982 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807117 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.805161 Mulliken charges: 1 1 C -0.142137 2 C -0.092856 3 C 0.103065 4 C -0.201229 5 C -0.119036 6 C -0.158020 7 H 0.147640 8 H 0.152072 9 H 0.145599 10 H 0.149182 11 S 1.215929 12 O -0.572249 13 O -0.691595 14 C -0.019425 15 H 0.147101 16 H 0.155222 17 C -0.606982 18 H 0.192883 19 H 0.194839 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005503 2 C -0.092856 3 C 0.103065 4 C -0.049158 5 C 0.026563 6 C -0.008838 11 S 1.215929 12 O -0.572249 13 O -0.691595 14 C 0.282897 17 C -0.219261 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4432 Y= -0.9231 Z= -2.6669 Tot= 3.1698 N-N= 3.431216488344D+02 E-N=-6.145738861323D+02 KE=-3.440783026479D+01 1|1| IMPERIAL COLLEGE-CHWS-138|FOpt|RPM6|ZDO|C8H8O2S1|SMW415|13-Mar-20 18|0||# opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,1.9181551462,1.319718166,-0.1597 440751|C,0.662914652,0.7410069949,0.099855329|C,0.5592764509,-0.652515 8824,0.2435855341|C,1.7191031572,-1.4437851508,0.1262725953|C,2.958312 6656,-0.8604647975,-0.1292550508|C,3.059754543,0.5285471696,-0.2720946 712|H,2.0001438687,2.4001451547,-0.2767829625|H,1.646150079,-2.5248436 687,0.2337470668|H,3.8464787985,-1.483723976,-0.2197707674|H,4.0258252 481,0.9877495427,-0.4724818291|S,-2.2016221019,-0.3858341569,0.0587679 088|O,-1.7076228653,1.0985009906,0.6909045542|O,-2.2249219351,-0.31906 9624,-1.4035109634|C,-0.512254622,1.678966549,0.1704404397|H,-0.743448 9229,2.0902629787,-0.8364180841|H,-0.3307164289,2.5162682852,0.8778687 282|C,-0.7274026747,-1.3426320532,0.5429237777|H,-0.7703356185,-2.3330 813948,0.0477908592|H,-0.8010174397,-1.5379081271,1.6326966105||Versio n=EM64W-G09RevD.01|State=1-A|HF=-0.0780083|RMSD=9.828e-009|RMSF=3.827e -008|Dipole=0.5676924,-0.3633413,1.0492569|PG=C01 [X(C8H8O2S1)]||@ ... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 14:56:33 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 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; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Endo_TS_OPT_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.9181551462,1.319718166,-0.1597440751 C,0,0.662914652,0.7410069949,0.099855329 C,0,0.5592764509,-0.6525158824,0.2435855341 C,0,1.7191031572,-1.4437851508,0.1262725953 C,0,2.9583126656,-0.8604647975,-0.1292550508 C,0,3.059754543,0.5285471696,-0.2720946712 H,0,2.0001438687,2.4001451547,-0.2767829625 H,0,1.646150079,-2.5248436687,0.2337470668 H,0,3.8464787985,-1.483723976,-0.2197707674 H,0,4.0258252481,0.9877495427,-0.4724818291 S,0,-2.2016221019,-0.3858341569,0.0587679088 O,0,-1.7076228653,1.0985009906,0.6909045542 O,0,-2.2249219351,-0.319069624,-1.4035109634 C,0,-0.512254622,1.678966549,0.1704404397 H,0,-0.7434489229,2.0902629787,-0.8364180841 H,0,-0.3307164289,2.5162682852,0.8778687282 C,0,-0.7274026747,-1.3426320532,0.5429237777 H,0,-0.7703356185,-2.3330813948,0.0477908592 H,0,-0.8010174397,-1.5379081271,1.6326966105 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4064 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3935 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0898 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4047 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.5052 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4089 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3933 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0888 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0888 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.6873 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.464 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.823 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.4271 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1119 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.1111 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1081 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1096 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8269 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6634 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.5096 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.5337 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 116.6832 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 123.7625 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2009 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 122.9271 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 117.8617 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.8182 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 119.6188 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 119.5627 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.9033 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.0741 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 120.0225 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7167 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.1672 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.1159 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 109.8009 calculate D2E/DX2 analytically ! ! A20 A(12,11,17) 97.2073 calculate D2E/DX2 analytically ! ! A21 A(13,11,17) 107.5828 calculate D2E/DX2 analytically ! ! A22 A(11,12,14) 117.8018 calculate D2E/DX2 analytically ! ! A23 A(2,14,12) 114.6818 calculate D2E/DX2 analytically ! ! A24 A(2,14,15) 110.5092 calculate D2E/DX2 analytically ! ! A25 A(2,14,16) 111.8317 calculate D2E/DX2 analytically ! ! A26 A(12,14,15) 107.8499 calculate D2E/DX2 analytically ! ! A27 A(12,14,16) 102.1908 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 109.3759 calculate D2E/DX2 analytically ! ! A29 A(3,17,11) 113.689 calculate D2E/DX2 analytically ! ! A30 A(3,17,18) 110.9504 calculate D2E/DX2 analytically ! ! A31 A(3,17,19) 109.6345 calculate D2E/DX2 analytically ! ! A32 A(11,17,18) 108.6094 calculate D2E/DX2 analytically ! ! A33 A(11,17,19) 107.4315 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 106.1986 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.189 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -178.5988 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.683 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) 1.2732 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.195 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.9578 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.6772 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.17 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0939 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 178.9004 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) 178.3848 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,17) -2.8088 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,12) -168.2097 calculate D2E/DX2 analytically ! ! D14 D(1,2,14,15) 69.6441 calculate D2E/DX2 analytically ! ! D15 D(1,2,14,16) -52.4586 calculate D2E/DX2 analytically ! ! D16 D(3,2,14,12) 13.4546 calculate D2E/DX2 analytically ! ! D17 D(3,2,14,15) -108.6916 calculate D2E/DX2 analytically ! ! D18 D(3,2,14,16) 129.2057 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -0.0078 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) -179.8327 calculate D2E/DX2 analytically ! ! D21 D(17,3,4,5) -178.8747 calculate D2E/DX2 analytically ! ! D22 D(17,3,4,8) 1.3005 calculate D2E/DX2 analytically ! ! D23 D(2,3,17,11) 23.1837 calculate D2E/DX2 analytically ! ! D24 D(2,3,17,18) 145.944 calculate D2E/DX2 analytically ! ! D25 D(2,3,17,19) -97.0714 calculate D2E/DX2 analytically ! ! D26 D(4,3,17,11) -157.9948 calculate D2E/DX2 analytically ! ! D27 D(4,3,17,18) -35.2345 calculate D2E/DX2 analytically ! ! D28 D(4,3,17,19) 81.7501 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0135 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -179.865 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.8385 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.04 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.1063 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.9535 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.7723 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.075 calculate D2E/DX2 analytically ! ! D37 D(13,11,12,14) -50.6697 calculate D2E/DX2 analytically ! ! D38 D(17,11,12,14) 60.9938 calculate D2E/DX2 analytically ! ! D39 D(12,11,17,3) -45.6347 calculate D2E/DX2 analytically ! ! D40 D(12,11,17,18) -169.672 calculate D2E/DX2 analytically ! ! D41 D(12,11,17,19) 75.8558 calculate D2E/DX2 analytically ! ! D42 D(13,11,17,3) 67.8346 calculate D2E/DX2 analytically ! ! D43 D(13,11,17,18) -56.2027 calculate D2E/DX2 analytically ! ! D44 D(13,11,17,19) -170.6748 calculate D2E/DX2 analytically ! ! D45 D(11,12,14,2) -48.5616 calculate D2E/DX2 analytically ! ! D46 D(11,12,14,15) 75.0167 calculate D2E/DX2 analytically ! ! D47 D(11,12,14,16) -169.7597 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.918155 1.319718 -0.159744 2 6 0 0.662915 0.741007 0.099855 3 6 0 0.559276 -0.652516 0.243586 4 6 0 1.719103 -1.443785 0.126273 5 6 0 2.958313 -0.860465 -0.129255 6 6 0 3.059755 0.528547 -0.272095 7 1 0 2.000144 2.400145 -0.276783 8 1 0 1.646150 -2.524844 0.233747 9 1 0 3.846479 -1.483724 -0.219771 10 1 0 4.025825 0.987750 -0.472482 11 16 0 -2.201622 -0.385834 0.058768 12 8 0 -1.707623 1.098501 0.690905 13 8 0 -2.224922 -0.319070 -1.403511 14 6 0 -0.512255 1.678967 0.170440 15 1 0 -0.743449 2.090263 -0.836418 16 1 0 -0.330716 2.516268 0.877869 17 6 0 -0.727403 -1.342632 0.542924 18 1 0 -0.770336 -2.333081 0.047791 19 1 0 -0.801017 -1.537908 1.632697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406388 0.000000 3 C 2.428772 1.404744 0.000000 4 C 2.785386 2.426839 1.408924 0.000000 5 C 2.415793 2.808212 2.436725 1.393269 0.000000 6 C 1.393493 2.434816 2.813046 2.417879 1.400017 7 H 1.089836 2.163973 3.415497 3.875208 3.401680 8 H 3.874207 3.413277 2.164949 1.088834 2.150279 9 H 3.403134 3.897008 3.422178 2.155706 1.088799 10 H 2.156451 3.420178 3.901305 3.404678 2.161778 11 S 4.464216 3.078479 2.779899 4.061515 5.185128 12 O 3.730792 2.469127 2.899136 4.304007 5.126516 13 O 4.625761 3.423956 3.252057 4.377277 5.364956 14 C 2.478906 1.505249 2.566971 3.838292 4.310843 15 H 2.852326 2.162165 3.222784 4.413664 4.786430 16 H 2.750599 2.178109 3.351954 4.522022 4.820201 17 C 3.818485 2.543785 1.490438 2.483792 3.777407 18 H 4.540264 3.392188 2.151861 2.644676 4.012825 19 H 4.332756 3.112259 2.136340 2.937547 4.206657 6 7 8 9 10 6 C 0.000000 7 H 2.150738 0.000000 8 H 3.402550 4.964017 0.000000 9 H 2.161228 4.300772 2.476097 0.000000 10 H 1.088262 2.477205 4.301154 2.490825 0.000000 11 S 5.350481 5.052634 4.405829 6.153249 6.399223 12 O 4.896948 4.047003 4.958368 6.192355 5.851338 13 O 5.470499 5.149255 4.746710 6.294408 6.453405 14 C 3.778697 2.651840 4.725964 5.399392 4.635224 15 H 4.149913 2.817183 5.306095 5.849878 4.908560 16 H 4.094966 2.603769 5.453045 5.886740 4.810330 17 C 4.302107 4.703170 2.669638 4.639181 5.390260 18 H 4.791747 5.494028 2.431205 4.701912 5.856771 19 H 4.775356 5.196237 2.986592 5.003378 5.840302 11 12 13 14 15 11 S 0.000000 12 O 1.687271 0.000000 13 O 1.463988 2.581411 0.000000 14 C 2.670175 1.427140 3.066382 0.000000 15 H 3.009765 2.060567 2.884656 1.111926 0.000000 16 H 3.548720 1.985168 4.102664 1.111074 1.814003 17 C 1.822962 2.634741 2.660611 3.052063 3.699677 18 H 2.416707 3.614950 2.877211 4.022211 4.510934 19 H 2.401295 2.942713 3.568141 3.545400 4.389017 16 17 18 19 16 H 0.000000 17 C 3.893669 0.000000 18 H 4.939482 1.108147 0.000000 19 H 4.150578 1.109575 1.773462 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 -1.918003 1.319766 0.159730 2 6 0 -0.662784 0.741124 -0.100125 3 6 0 -0.559136 -0.652373 -0.244102 4 6 0 -1.718932 -1.443685 -0.126775 5 6 0 -2.958121 -0.860432 0.129007 6 6 0 -3.059573 0.528554 0.272092 7 1 0 -1.999999 2.400172 0.276961 8 1 0 -1.645971 -2.524724 -0.234440 9 1 0 -3.846263 -1.483725 0.219530 10 1 0 -4.025627 0.987703 0.472679 11 16 0 2.201781 -0.385667 -0.059588 12 8 0 1.707672 1.098765 -0.691413 13 8 0 2.225264 -0.319147 1.402699 14 6 0 0.512358 1.679119 -0.170701 15 1 0 0.743671 2.090251 0.836197 16 1 0 0.330713 2.516536 -0.877966 17 6 0 0.727519 -1.342413 -0.543718 18 1 0 0.770535 -2.332944 -0.048757 19 1 0 0.801000 -1.537505 -1.633533 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488626 0.7369159 0.6155859 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 343.1216488344 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Endo_TS_OPT_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) = -0.780082709094E-01 A.U. after 2 cycles NFock= 1 Conv=0.20D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.38D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.01D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81017 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.142137 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.092856 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896935 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201229 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.119036 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158020 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852360 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847928 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854401 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850818 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.784071 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572249 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.691595 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.019425 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852899 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844778 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.606982 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807117 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.805161 Mulliken charges: 1 1 C -0.142137 2 C -0.092856 3 C 0.103065 4 C -0.201229 5 C -0.119036 6 C -0.158020 7 H 0.147640 8 H 0.152072 9 H 0.145599 10 H 0.149182 11 S 1.215929 12 O -0.572249 13 O -0.691595 14 C -0.019425 15 H 0.147101 16 H 0.155222 17 C -0.606982 18 H 0.192883 19 H 0.194839 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005503 2 C -0.092856 3 C 0.103065 4 C -0.049158 5 C 0.026563 6 C -0.008838 11 S 1.215929 12 O -0.572249 13 O -0.691595 14 C 0.282897 17 C -0.219261 APT charges: 1 1 C -0.124387 2 C -0.109854 3 C 0.192394 4 C -0.242700 5 C -0.133467 6 C -0.241855 7 H 0.170478 8 H 0.178505 9 H 0.180705 10 H 0.188375 11 S 1.564373 12 O -0.781140 13 O -0.775209 14 C 0.083892 15 H 0.113374 16 H 0.131719 17 C -0.813838 18 H 0.217863 19 H 0.200783 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.046091 2 C -0.109854 3 C 0.192394 4 C -0.064195 5 C 0.047237 6 C -0.053480 11 S 1.564373 12 O -0.781140 13 O -0.775209 14 C 0.328985 17 C -0.395192 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4432 Y= -0.9231 Z= -2.6669 Tot= 3.1698 N-N= 3.431216488344D+02 E-N=-6.145738861146D+02 KE=-3.440783026672D+01 Exact polarizability: 119.846 0.596 102.528 -1.170 0.676 50.089 Approx polarizability: 87.925 -0.840 93.852 -2.988 0.607 44.290 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 --- -1.3655 -0.5642 -0.1128 0.1547 0.9913 1.3295 Low frequencies --- 27.8890 97.2401 141.3283 Diagonal vibrational polarizability: 184.8350291 48.9385307 59.0268638 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 -- 27.8889 97.2401 141.3283 Red. masses -- 4.1163 5.3638 2.9707 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.7007 9.0809 11.3935 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.03 0.09 -0.03 0.24 0.02 0.01 -0.09 2 6 0.02 0.01 -0.09 0.05 -0.04 0.08 0.03 -0.01 0.02 3 6 0.03 0.01 -0.09 0.01 -0.03 -0.05 0.03 -0.01 0.03 4 6 0.05 -0.01 0.02 -0.04 0.01 -0.22 0.04 -0.02 0.12 5 6 0.07 -0.03 0.13 -0.01 0.02 -0.14 0.04 0.00 0.07 6 6 0.06 -0.03 0.14 0.06 0.00 0.14 0.02 0.01 -0.09 7 1 0.03 -0.01 0.03 0.14 -0.05 0.42 0.01 0.02 -0.18 8 1 0.06 -0.01 0.02 -0.09 0.02 -0.41 0.05 -0.03 0.21 9 1 0.09 -0.04 0.22 -0.05 0.05 -0.28 0.05 -0.01 0.15 10 1 0.07 -0.04 0.22 0.09 0.00 0.27 0.00 0.02 -0.19 11 16 -0.03 0.00 0.08 -0.01 -0.02 0.03 -0.01 -0.02 -0.03 12 8 0.08 0.01 0.02 -0.03 -0.10 -0.19 -0.02 -0.01 -0.06 13 8 -0.25 -0.06 0.08 -0.14 0.29 0.03 -0.18 0.11 -0.03 14 6 0.00 0.04 -0.19 0.06 -0.05 -0.01 0.08 -0.05 0.22 15 1 -0.09 0.24 -0.26 0.20 -0.10 -0.02 0.17 -0.39 0.34 16 1 0.01 -0.11 -0.37 0.00 -0.03 0.04 0.10 0.19 0.50 17 6 0.02 0.06 -0.21 0.01 -0.07 0.06 0.01 0.01 -0.11 18 1 0.01 -0.05 -0.43 -0.02 -0.02 0.16 0.03 -0.06 -0.25 19 1 0.07 0.31 -0.25 0.07 -0.17 0.08 -0.04 0.16 -0.14 4 5 6 A A A Frequencies -- 225.4854 254.8639 294.3903 Red. masses -- 3.1023 3.3811 7.3350 Frc consts -- 0.0929 0.1294 0.3745 IR Inten -- 5.3589 3.3138 19.6024 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.16 -0.06 0.01 0.01 0.12 -0.07 0.01 2 6 0.04 -0.01 0.18 -0.06 0.02 0.00 0.06 -0.19 -0.02 3 6 0.03 -0.01 0.18 -0.05 0.02 -0.02 -0.08 -0.19 -0.01 4 6 0.04 -0.02 0.16 -0.03 0.01 0.00 -0.16 -0.08 0.05 5 6 -0.01 0.01 -0.16 -0.04 0.00 0.00 -0.11 0.06 0.00 6 6 -0.02 0.01 -0.16 -0.06 -0.01 -0.01 0.02 0.07 -0.02 7 1 0.04 -0.03 0.28 -0.07 0.01 0.02 0.24 -0.06 0.05 8 1 0.07 -0.03 0.28 -0.02 0.01 0.00 -0.27 -0.09 0.12 9 1 -0.05 0.03 -0.38 -0.04 -0.02 0.00 -0.19 0.16 -0.01 10 1 -0.06 0.02 -0.38 -0.07 -0.01 -0.03 0.07 0.19 -0.06 11 16 0.00 0.01 -0.02 0.04 -0.07 0.08 -0.03 -0.03 -0.07 12 8 -0.01 -0.01 -0.05 -0.03 -0.11 -0.03 0.23 0.18 0.32 13 8 -0.06 -0.05 -0.02 0.22 0.13 0.06 0.03 0.28 -0.09 14 6 -0.01 0.03 -0.08 0.00 -0.06 -0.01 -0.03 -0.07 -0.02 15 1 0.05 0.27 -0.20 0.03 -0.06 -0.02 -0.29 0.16 -0.05 16 1 -0.11 -0.15 -0.27 0.04 -0.05 -0.02 -0.08 -0.23 -0.21 17 6 0.00 0.03 -0.04 -0.02 0.12 -0.16 -0.04 -0.08 -0.09 18 1 0.07 -0.05 -0.22 -0.05 -0.08 -0.61 0.06 -0.11 -0.17 19 1 -0.11 0.22 -0.09 0.03 0.61 -0.26 -0.04 0.01 -0.10 7 8 9 A A A Frequencies -- 338.9682 393.0107 410.1071 Red. masses -- 5.8842 9.0050 2.4854 Frc consts -- 0.3983 0.8195 0.2463 IR Inten -- 20.3500 26.2994 12.1192 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.02 -0.02 -0.20 -0.03 -0.02 0.00 0.01 -0.15 2 6 0.01 -0.21 -0.03 -0.12 0.04 0.00 0.05 -0.03 0.20 3 6 -0.03 -0.22 -0.02 -0.09 0.05 0.13 0.03 -0.03 0.18 4 6 -0.15 -0.05 0.01 -0.13 0.05 0.00 -0.02 0.00 -0.16 5 6 -0.09 0.14 0.02 -0.19 -0.04 -0.02 0.02 0.00 0.06 6 6 0.02 0.14 0.01 -0.20 -0.05 0.11 0.03 0.00 0.03 7 1 0.28 -0.01 -0.05 -0.25 -0.03 -0.11 -0.06 0.05 -0.54 8 1 -0.32 -0.06 0.03 -0.10 0.06 -0.08 -0.09 0.04 -0.55 9 1 -0.16 0.24 0.04 -0.17 -0.08 -0.13 0.02 0.00 0.12 10 1 0.08 0.26 0.02 -0.18 -0.07 0.24 0.03 0.01 0.05 11 16 0.07 0.19 0.06 0.31 0.01 -0.07 -0.01 0.00 -0.01 12 8 -0.10 0.02 -0.16 0.25 -0.01 -0.01 -0.02 0.00 0.00 13 8 0.02 -0.16 0.08 -0.22 -0.02 -0.04 -0.01 0.00 -0.01 14 6 -0.07 -0.13 0.01 0.09 -0.17 -0.05 -0.01 0.03 0.00 15 1 -0.04 -0.26 0.07 0.09 -0.24 -0.01 0.05 0.26 -0.12 16 1 -0.20 -0.02 0.18 0.16 -0.14 -0.03 -0.12 -0.14 -0.17 17 6 0.10 0.00 -0.05 0.02 0.20 0.10 0.00 0.00 0.00 18 1 0.26 -0.04 -0.18 0.07 0.24 0.19 0.06 -0.08 -0.18 19 1 0.18 0.19 -0.08 -0.12 0.14 0.10 -0.11 0.19 -0.05 10 11 12 A A A Frequencies -- 437.0458 454.8086 568.7219 Red. masses -- 6.2527 2.7004 6.2540 Frc consts -- 0.7037 0.3291 1.1918 IR Inten -- 21.7299 1.4294 1.5827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.06 0.01 -0.04 0.09 0.04 0.29 0.06 2 6 -0.11 -0.05 0.06 0.04 0.00 0.12 -0.14 -0.01 -0.03 3 6 0.14 -0.02 -0.12 -0.06 0.02 -0.13 -0.18 0.00 0.05 4 6 0.08 0.10 -0.03 -0.06 0.01 -0.08 0.03 -0.31 -0.07 5 6 0.11 0.14 0.08 -0.02 -0.05 0.19 0.22 -0.02 0.00 6 6 -0.10 0.14 -0.07 -0.05 -0.02 -0.19 0.25 0.03 -0.08 7 1 0.05 0.07 0.12 0.00 -0.06 0.23 0.06 0.26 0.17 8 1 -0.02 0.09 -0.02 -0.04 0.02 -0.19 0.05 -0.28 -0.11 9 1 0.17 0.06 0.25 0.04 -0.08 0.57 0.09 0.17 0.13 10 1 -0.15 0.09 -0.24 -0.10 0.04 -0.56 0.14 -0.14 -0.14 11 16 0.16 -0.06 -0.04 0.00 0.02 0.01 0.01 0.01 -0.03 12 8 -0.22 -0.13 0.17 0.07 0.01 -0.05 -0.01 -0.06 0.06 13 8 -0.09 0.07 -0.04 0.01 -0.01 0.02 -0.03 0.00 -0.03 14 6 -0.21 -0.03 0.02 0.06 -0.01 0.00 -0.08 -0.16 -0.02 15 1 -0.28 0.24 -0.08 0.14 0.09 -0.07 -0.14 -0.18 0.01 16 1 -0.16 -0.22 -0.25 -0.02 -0.08 -0.07 -0.02 -0.15 -0.03 17 6 0.16 -0.11 -0.05 -0.03 0.03 0.00 -0.10 0.21 0.10 18 1 0.08 -0.04 0.09 -0.07 0.10 0.16 -0.06 0.21 0.12 19 1 0.19 -0.27 -0.01 0.06 -0.13 0.04 -0.16 0.22 0.09 13 14 15 A A A Frequencies -- 613.8944 639.2062 663.1848 Red. masses -- 6.2120 3.4200 5.8256 Frc consts -- 1.3793 0.8233 1.5096 IR Inten -- 36.0378 26.2181 68.2268 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.07 -0.07 -0.05 0.05 -0.07 0.02 -0.07 0.05 2 6 0.17 0.06 -0.02 0.00 -0.02 0.22 0.01 0.04 -0.19 3 6 -0.14 0.03 -0.09 -0.03 0.03 -0.19 0.08 0.00 0.19 4 6 -0.15 -0.04 0.05 0.03 -0.01 0.08 0.02 0.10 -0.06 5 6 -0.20 -0.12 -0.01 0.02 0.01 -0.08 -0.02 0.00 0.06 6 6 0.19 -0.10 -0.02 -0.01 0.00 0.08 -0.05 -0.02 -0.05 7 1 0.07 -0.08 -0.04 -0.10 0.07 -0.39 0.05 -0.09 0.32 8 1 -0.02 -0.05 0.24 0.09 -0.04 0.36 -0.01 0.12 -0.34 9 1 -0.28 0.02 0.01 0.00 0.01 -0.22 0.05 -0.09 0.12 10 1 0.30 0.09 0.10 -0.02 -0.06 0.20 -0.04 0.04 -0.13 11 16 0.13 0.02 -0.02 -0.05 0.10 -0.01 -0.09 0.18 -0.05 12 8 -0.21 -0.17 0.10 0.07 -0.14 0.04 0.03 -0.32 0.17 13 8 -0.05 0.02 -0.02 0.02 0.01 0.00 0.00 0.01 -0.05 14 6 0.03 0.24 0.07 0.06 -0.12 0.04 0.08 -0.08 -0.03 15 1 0.03 0.48 -0.05 0.19 0.14 -0.10 0.03 -0.23 0.06 16 1 0.13 0.07 -0.18 0.00 -0.32 -0.19 0.46 -0.01 -0.02 17 6 -0.08 0.08 0.01 -0.03 0.00 -0.10 0.01 -0.03 0.02 18 1 -0.12 0.12 0.07 -0.06 0.15 0.23 0.17 -0.10 -0.20 19 1 -0.05 0.06 0.02 0.11 -0.34 0.00 -0.12 0.21 -0.04 16 17 18 A A A Frequencies -- 746.9428 792.7585 828.0890 Red. masses -- 4.9302 1.2671 4.6024 Frc consts -- 1.6207 0.4692 1.8595 IR Inten -- 22.7592 47.8248 13.0679 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.16 0.05 0.03 -0.02 0.04 0.06 0.12 -0.02 2 6 -0.06 0.08 -0.02 0.00 -0.01 -0.02 -0.03 -0.02 0.03 3 6 -0.03 0.01 0.08 0.01 0.01 -0.01 0.10 0.10 0.04 4 6 -0.03 -0.05 0.01 0.00 0.02 0.05 -0.02 0.28 0.01 5 6 0.00 -0.05 0.02 -0.01 -0.02 0.06 -0.19 -0.15 -0.01 6 6 0.06 -0.03 -0.01 0.03 -0.01 0.05 0.23 -0.11 -0.08 7 1 -0.17 0.15 -0.03 -0.03 0.02 -0.36 0.01 0.08 0.17 8 1 -0.03 -0.03 -0.27 -0.05 0.06 -0.39 0.22 0.27 0.09 9 1 -0.07 0.02 -0.15 -0.11 0.04 -0.52 -0.11 -0.16 0.28 10 1 -0.03 -0.13 -0.18 -0.05 0.07 -0.53 0.31 -0.02 0.25 11 16 0.12 0.08 0.04 -0.01 -0.01 0.00 -0.02 -0.01 0.01 12 8 0.03 0.03 -0.02 -0.01 0.00 0.01 -0.02 0.06 0.00 13 8 0.02 0.01 0.06 0.00 0.00 0.01 0.01 0.00 0.01 14 6 0.01 0.06 -0.02 -0.02 -0.02 -0.03 -0.12 -0.24 -0.03 15 1 0.02 -0.06 0.03 -0.07 -0.13 0.04 -0.18 -0.24 0.01 16 1 0.11 0.15 0.07 0.03 0.06 0.06 -0.26 -0.22 0.01 17 6 -0.21 -0.38 -0.19 0.02 0.06 -0.04 0.03 0.00 -0.05 18 1 -0.22 -0.32 -0.15 0.01 0.15 0.17 -0.02 0.04 0.07 19 1 -0.31 -0.39 -0.14 0.04 -0.16 0.01 -0.03 -0.14 -0.02 19 20 21 A A A Frequencies -- 854.8498 873.4789 897.5038 Red. masses -- 1.9676 2.7178 1.4065 Frc consts -- 0.8472 1.2217 0.6675 IR Inten -- 41.3126 16.6143 10.1554 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.10 -0.05 0.06 -0.15 0.02 -0.02 0.01 -0.09 2 6 0.04 -0.03 -0.02 0.06 -0.05 -0.01 0.00 0.00 0.00 3 6 0.00 0.02 0.09 -0.02 0.09 -0.05 -0.01 0.01 -0.05 4 6 0.03 -0.01 0.02 0.06 0.09 -0.04 0.02 0.01 0.09 5 6 0.06 0.04 -0.02 0.10 0.03 -0.01 0.02 -0.01 0.06 6 6 -0.05 0.04 -0.04 -0.01 0.02 0.04 0.00 0.00 -0.03 7 1 0.15 -0.12 0.26 0.11 -0.10 -0.31 0.09 -0.05 0.53 8 1 0.00 0.02 -0.20 0.19 0.07 0.25 -0.06 0.06 -0.51 9 1 0.10 -0.01 0.11 0.16 -0.07 -0.05 -0.05 0.02 -0.43 10 1 0.03 0.03 0.31 -0.03 0.08 -0.26 0.03 -0.02 0.18 11 16 0.02 -0.01 0.01 0.04 0.03 0.00 0.00 0.01 0.00 12 8 -0.03 0.00 0.00 -0.02 0.03 0.00 0.00 0.01 -0.02 13 8 0.02 0.01 0.05 -0.01 0.00 -0.01 -0.01 0.00 -0.02 14 6 -0.02 -0.02 0.01 -0.06 -0.11 0.00 0.01 -0.03 0.06 15 1 -0.04 0.00 0.00 -0.12 -0.08 0.01 0.04 0.19 -0.05 16 1 -0.05 -0.04 -0.01 -0.16 -0.12 -0.01 -0.11 -0.19 -0.12 17 6 -0.10 0.10 -0.15 -0.22 -0.03 0.11 -0.02 -0.02 0.05 18 1 -0.02 0.33 0.40 -0.43 -0.16 -0.22 -0.12 -0.10 -0.11 19 1 -0.38 -0.47 -0.03 -0.22 0.38 0.02 0.12 0.18 0.02 22 23 24 A A A Frequencies -- 943.8515 971.1630 984.4288 Red. masses -- 1.6089 1.7346 1.7162 Frc consts -- 0.8445 0.9639 0.9799 IR Inten -- 2.2879 8.7308 0.4706 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.05 0.00 0.00 0.10 -0.01 0.00 -0.11 2 6 -0.02 0.01 -0.08 -0.02 0.01 -0.12 0.01 0.00 0.06 3 6 0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 -0.02 0.01 -0.10 0.01 -0.01 0.09 0.01 -0.01 0.07 5 6 0.00 -0.01 0.04 -0.02 0.00 -0.10 -0.02 0.01 -0.13 6 6 0.02 -0.01 0.09 0.00 0.00 0.00 0.02 -0.01 0.15 7 1 0.03 -0.01 0.29 -0.08 0.05 -0.43 0.08 -0.05 0.43 8 1 0.08 -0.04 0.47 -0.06 0.04 -0.41 -0.04 0.02 -0.25 9 1 -0.04 0.01 -0.19 0.08 -0.05 0.47 0.09 -0.04 0.52 10 1 -0.09 0.03 -0.50 -0.02 -0.02 -0.01 -0.09 0.06 -0.58 11 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.01 -0.03 -0.01 0.02 -0.03 0.00 -0.01 0.01 13 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 14 6 0.04 -0.03 0.11 0.05 -0.04 0.13 -0.02 0.01 -0.05 15 1 0.05 0.35 -0.08 0.01 0.38 -0.08 0.01 -0.14 0.03 16 1 -0.12 -0.29 -0.22 -0.10 -0.33 -0.25 0.03 0.12 0.09 17 6 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.15 0.04 0.05 -0.01 -0.01 0.00 -0.06 0.00 0.00 19 1 -0.17 -0.10 -0.02 0.04 0.01 0.00 0.06 0.02 0.01 25 26 27 A A A Frequencies -- 1057.9997 1070.2322 1092.8671 Red. masses -- 2.3422 5.3123 1.7055 Frc consts -- 1.5447 3.5850 1.2001 IR Inten -- 94.7970 124.8495 40.0614 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.01 0.17 0.00 -0.03 -0.05 0.02 0.01 2 6 -0.05 0.05 0.03 -0.12 0.16 0.02 0.04 -0.05 0.00 3 6 -0.06 -0.07 -0.09 -0.11 -0.17 0.03 0.02 0.04 -0.07 4 6 0.08 0.04 0.02 0.17 0.05 -0.03 -0.04 0.00 0.03 5 6 -0.02 0.07 0.00 -0.05 0.18 0.02 0.01 -0.05 -0.01 6 6 -0.01 -0.08 -0.01 -0.04 -0.19 -0.01 0.00 0.05 0.00 7 1 -0.15 -0.01 -0.01 -0.40 -0.05 0.06 0.13 0.04 -0.03 8 1 -0.13 0.04 -0.10 -0.38 0.00 0.10 0.16 0.03 -0.10 9 1 0.12 -0.14 -0.03 0.27 -0.29 -0.07 -0.05 0.03 0.00 10 1 0.07 0.09 0.00 0.17 0.25 0.00 -0.07 -0.11 0.00 11 16 0.00 -0.01 -0.09 0.01 0.00 0.14 0.00 0.00 0.08 12 8 0.01 0.00 0.00 -0.06 0.05 0.02 0.00 0.00 0.00 13 8 0.01 0.01 0.19 -0.01 -0.01 -0.27 0.00 0.00 -0.13 14 6 -0.02 0.00 0.00 0.06 -0.08 -0.02 0.01 0.01 -0.01 15 1 0.03 -0.01 -0.01 0.06 0.06 -0.06 0.02 -0.01 0.00 16 1 0.06 0.01 -0.01 0.08 -0.04 -0.03 -0.07 0.04 0.05 17 6 0.00 -0.01 0.06 -0.06 0.00 -0.04 0.01 -0.01 0.03 18 1 0.58 -0.05 -0.08 0.16 0.09 0.13 0.59 0.01 -0.02 19 1 -0.66 0.12 -0.05 0.15 -0.10 0.02 -0.71 0.06 -0.04 28 29 30 A A A Frequencies -- 1114.5423 1151.5012 1155.3972 Red. masses -- 5.7743 1.2208 1.3540 Frc consts -- 4.2261 0.9537 1.0650 IR Inten -- 37.1358 4.8621 4.0877 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 -0.05 0.00 0.04 0.05 0.00 2 6 -0.10 -0.10 -0.04 0.01 0.06 -0.03 -0.03 0.01 -0.01 3 6 0.05 -0.09 0.00 -0.01 0.04 0.01 -0.02 0.00 0.01 4 6 0.02 0.11 0.01 0.00 -0.04 0.00 0.05 -0.05 -0.01 5 6 0.02 0.03 0.00 0.01 0.03 0.00 -0.07 -0.06 0.01 6 6 0.09 -0.05 -0.02 0.01 0.00 0.00 -0.08 0.05 0.02 7 1 -0.07 -0.01 -0.03 -0.28 -0.07 0.01 0.39 0.09 -0.06 8 1 -0.24 0.07 0.05 0.03 -0.03 -0.02 0.48 -0.02 -0.08 9 1 0.08 -0.05 -0.02 -0.18 0.30 0.06 0.17 -0.40 -0.06 10 1 0.07 -0.07 -0.02 0.08 0.15 0.00 0.16 0.52 0.02 11 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.28 -0.18 -0.09 -0.01 0.00 0.05 0.01 -0.01 0.01 13 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 14 6 -0.33 0.26 0.15 0.00 -0.04 -0.03 -0.02 0.02 0.00 15 1 0.26 0.10 0.00 0.59 -0.07 -0.14 0.19 -0.01 -0.04 16 1 -0.61 0.10 0.18 -0.58 0.00 0.17 -0.16 0.01 0.04 17 6 -0.09 0.05 0.00 0.04 -0.01 0.00 0.00 -0.01 -0.01 18 1 -0.03 0.10 0.12 -0.01 -0.05 -0.07 0.02 0.00 0.01 19 1 0.05 0.05 0.01 -0.04 -0.06 0.00 0.09 0.00 0.00 31 32 33 A A A Frequencies -- 1162.5006 1204.4278 1234.9965 Red. masses -- 1.3675 1.1580 1.1517 Frc consts -- 1.0889 0.9897 1.0350 IR Inten -- 22.2018 39.4134 44.0520 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.01 0.00 -0.01 0.00 0.05 -0.01 -0.01 2 6 -0.02 0.06 0.03 0.02 0.01 0.00 -0.01 0.03 0.00 3 6 0.00 0.06 0.00 -0.03 0.00 0.02 -0.06 -0.01 0.01 4 6 0.02 -0.06 -0.01 -0.01 0.02 0.00 0.02 0.02 0.00 5 6 -0.01 0.01 0.00 0.01 0.01 0.00 -0.01 0.03 0.00 6 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 7 1 -0.26 -0.09 0.05 -0.05 -0.01 0.01 0.28 0.01 -0.04 8 1 0.27 -0.03 -0.05 0.27 0.04 -0.02 0.35 0.05 -0.05 9 1 -0.26 0.38 0.08 -0.06 0.12 0.02 -0.14 0.21 0.04 10 1 0.24 0.48 0.01 -0.07 -0.15 0.00 -0.19 -0.39 0.00 11 16 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 12 8 0.04 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 14 6 -0.07 -0.01 0.04 -0.01 -0.01 0.00 -0.02 0.01 0.01 15 1 -0.42 0.00 0.11 0.02 0.01 -0.01 0.04 -0.08 0.03 16 1 0.29 -0.07 -0.13 -0.03 0.01 0.02 -0.01 -0.05 -0.07 17 6 0.03 -0.02 0.00 -0.07 -0.07 -0.04 -0.04 0.04 0.02 18 1 0.10 -0.04 -0.06 0.45 0.22 0.46 0.27 -0.16 -0.39 19 1 -0.02 -0.05 0.00 0.40 0.48 -0.08 0.24 -0.42 0.12 34 35 36 A A A Frequencies -- 1242.6982 1245.3266 1275.8230 Red. masses -- 1.1659 1.2198 1.4355 Frc consts -- 1.0608 1.1146 1.3766 IR Inten -- 19.1666 4.0757 45.5985 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.08 -0.03 0.01 2 6 -0.06 -0.02 0.00 0.06 0.01 -0.01 -0.07 -0.04 0.00 3 6 0.03 -0.04 -0.01 -0.03 0.03 0.01 0.05 0.01 -0.01 4 6 0.05 0.01 -0.01 -0.05 0.00 0.01 -0.01 0.03 0.00 5 6 -0.03 0.00 0.01 0.03 -0.01 -0.01 0.05 -0.04 -0.01 6 6 -0.01 -0.03 0.00 0.01 0.04 0.00 0.05 -0.01 -0.01 7 1 0.27 0.02 -0.04 -0.29 -0.03 0.05 0.20 -0.01 -0.04 8 1 0.14 0.01 -0.02 -0.02 0.00 0.00 -0.32 0.00 0.05 9 1 -0.24 0.32 0.07 0.21 -0.28 -0.06 -0.02 0.06 0.01 10 1 -0.04 -0.08 0.00 0.03 0.06 0.00 0.22 0.35 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 8 0.00 0.01 0.00 0.01 -0.02 -0.01 -0.03 0.04 0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.05 0.00 -0.03 -0.07 -0.01 0.00 0.01 0.00 15 1 0.14 0.48 -0.25 -0.18 0.47 -0.18 0.48 -0.03 -0.10 16 1 0.27 0.31 0.33 0.00 0.30 0.42 0.41 -0.01 -0.14 17 6 0.01 0.00 0.00 -0.02 0.01 0.01 -0.10 0.02 0.02 18 1 -0.25 0.04 0.11 0.27 -0.08 -0.21 0.35 -0.03 -0.12 19 1 -0.17 0.11 -0.03 0.20 -0.21 0.06 0.24 -0.11 0.05 37 38 39 A A A Frequencies -- 1282.1275 1304.2965 1347.7863 Red. masses -- 2.0786 1.3125 4.2164 Frc consts -- 2.0132 1.3155 4.5127 IR Inten -- 33.0282 16.4823 1.8378 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.01 -0.03 0.01 0.00 0.10 0.15 0.00 2 6 0.05 0.16 0.01 -0.04 0.01 0.01 0.21 0.05 -0.03 3 6 -0.06 0.13 0.02 0.04 0.01 0.00 0.24 -0.05 -0.05 4 6 -0.01 -0.06 0.00 0.06 0.00 -0.01 0.14 -0.11 -0.03 5 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.14 -0.11 0.01 6 6 -0.01 -0.01 0.00 -0.02 -0.04 0.00 -0.16 0.07 0.03 7 1 0.65 0.02 -0.11 0.33 0.04 -0.05 -0.45 0.10 0.08 8 1 -0.60 -0.10 0.09 -0.34 -0.03 0.05 -0.42 -0.15 0.05 9 1 0.06 -0.10 -0.02 -0.17 0.21 0.05 -0.32 0.16 0.07 10 1 -0.08 -0.16 0.00 0.09 0.18 0.00 -0.24 -0.11 0.03 11 16 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 12 8 0.03 0.00 -0.02 0.00 -0.03 0.00 0.00 0.01 0.00 13 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 6 -0.14 -0.07 0.03 0.11 0.02 -0.03 -0.13 -0.06 0.02 15 1 0.05 0.01 -0.03 -0.50 0.07 0.09 0.14 -0.09 -0.01 16 1 0.09 -0.04 -0.02 -0.52 0.05 0.20 0.14 -0.07 -0.09 17 6 0.09 -0.07 -0.02 -0.06 0.01 0.01 -0.17 0.07 0.03 18 1 0.09 0.01 0.09 0.18 0.00 -0.04 0.13 0.03 -0.03 19 1 -0.01 0.10 -0.04 0.12 -0.02 0.02 0.07 0.00 0.04 40 41 42 A A A Frequencies -- 1477.8499 1535.3291 1645.1059 Red. masses -- 4.6885 4.9087 10.4014 Frc consts -- 6.0332 6.8173 16.5856 IR Inten -- 18.5066 35.5113 0.9258 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.17 0.03 -0.20 0.04 0.04 0.34 0.19 -0.04 2 6 0.26 -0.05 -0.05 0.17 0.19 -0.01 -0.11 -0.32 -0.01 3 6 -0.24 -0.11 0.03 0.23 -0.16 -0.05 0.17 0.44 0.01 4 6 0.01 0.18 0.02 -0.20 -0.08 0.03 -0.26 -0.13 0.03 5 6 0.20 -0.12 -0.04 0.00 0.23 0.02 0.08 0.20 0.01 6 6 -0.17 -0.17 0.01 0.04 -0.22 -0.03 -0.26 -0.40 0.01 7 1 0.09 0.15 0.00 0.48 0.09 -0.07 -0.18 0.07 0.03 8 1 -0.05 0.14 0.02 0.49 -0.01 -0.08 0.02 -0.04 -0.01 9 1 -0.22 0.47 0.08 0.21 -0.14 -0.05 0.07 0.06 -0.01 10 1 0.17 0.52 0.02 0.18 0.15 -0.02 0.02 0.14 0.01 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 -0.01 0.01 -0.04 -0.05 0.00 0.02 0.04 0.00 15 1 0.06 -0.04 0.01 -0.08 -0.06 0.04 0.08 0.05 -0.06 16 1 0.07 -0.02 -0.05 -0.11 -0.05 -0.02 0.12 0.04 0.03 17 6 0.08 0.00 -0.01 -0.07 0.05 0.02 0.00 -0.03 0.00 18 1 -0.12 0.00 0.00 -0.09 0.02 0.03 0.20 0.00 -0.04 19 1 -0.03 -0.04 0.00 -0.07 0.03 -0.01 0.07 0.01 0.00 43 44 45 A A A Frequencies -- 1647.6573 2647.9802 2663.5364 Red. masses -- 10.6702 1.0840 1.0861 Frc consts -- 17.0670 4.4783 4.5398 IR Inten -- 16.7596 51.2257 102.2772 Atom AN X Y Z X Y Z X Y Z 1 6 -0.35 0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.26 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.19 0.23 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.16 -0.09 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.03 0.00 0.02 -0.01 0.08 0.00 0.00 0.00 15 1 0.10 0.01 -0.02 -0.17 -0.34 -0.73 0.00 0.00 -0.01 16 1 0.14 0.03 -0.01 -0.09 0.45 -0.33 0.00 0.00 0.00 17 6 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.04 0.08 18 1 0.08 0.00 -0.05 0.00 0.00 0.00 -0.04 0.62 -0.27 19 1 0.06 -0.02 0.03 0.00 0.00 0.01 0.06 -0.16 -0.71 46 47 48 A A A Frequencies -- 2711.6285 2732.1177 2747.7587 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5288 4.6095 4.7578 IR Inten -- 65.6035 102.8146 26.1230 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 -0.05 0.00 2 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 7 1 0.00 -0.05 -0.01 0.00 0.01 0.00 -0.05 0.61 0.07 8 1 0.00 0.00 0.00 0.01 -0.11 -0.01 -0.02 0.35 0.04 9 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.38 -0.27 0.04 10 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.45 -0.22 -0.09 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.12 0.20 0.52 -0.01 -0.01 -0.02 0.00 0.01 0.02 16 1 -0.15 0.62 -0.51 0.01 -0.03 0.02 0.00 0.02 -0.02 17 6 0.00 0.00 0.00 0.01 -0.05 -0.02 0.00 0.00 0.00 18 1 0.00 0.03 -0.02 -0.03 0.64 -0.33 0.00 0.04 -0.02 19 1 0.00 0.00 0.03 -0.05 0.11 0.67 0.00 0.00 0.03 49 50 51 A A A Frequencies -- 2752.4881 2757.7619 2767.2927 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.2421 206.0015 130.5964 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.01 0.01 -0.02 0.00 0.00 0.03 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 5 6 -0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 -0.01 -0.04 0.02 0.01 7 1 -0.05 0.63 0.07 -0.02 0.30 0.03 0.03 -0.33 -0.04 8 1 0.03 -0.44 -0.04 -0.05 0.68 0.07 -0.03 0.44 0.04 9 1 0.51 0.36 -0.05 0.23 0.16 -0.02 0.45 0.32 -0.05 10 1 0.10 -0.05 -0.02 -0.53 0.25 0.11 0.54 -0.26 -0.11 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 16 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.02 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 0.05 -0.02 19 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 0.01 0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.858822449.046502931.74546 X 0.99998 0.00115 -0.00654 Y -0.00098 0.99966 0.02609 Z 0.00657 -0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02954 Rotational constants (GHZ): 2.14886 0.73692 0.61559 Zero-point vibrational energy 355782.8 (Joules/Mol) 85.03413 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.13 139.91 203.34 324.42 366.69 (Kelvin) 423.56 487.70 565.45 590.05 628.81 654.37 818.26 883.26 919.67 954.17 1074.68 1140.60 1191.43 1229.94 1256.74 1291.31 1357.99 1397.29 1416.37 1522.22 1539.82 1572.39 1603.58 1656.75 1662.36 1672.58 1732.90 1776.88 1787.96 1791.75 1835.62 1844.69 1876.59 1939.16 2126.29 2208.99 2366.94 2370.61 3809.85 3832.23 3901.42 3930.90 3953.41 3960.21 3967.80 3981.51 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099706 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021698 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.340 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.896 Vibration 1 0.593 1.984 5.974 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137586D-45 -45.861425 -105.599833 Total V=0 0.294409D+17 16.468951 37.921162 Vib (Bot) 0.182831D-59 -59.737950 -137.551713 Vib (Bot) 1 0.742476D+01 0.870683 2.004821 Vib (Bot) 2 0.211164D+01 0.324619 0.747463 Vib (Bot) 3 0.143823D+01 0.157828 0.363413 Vib (Bot) 4 0.875197D+00 -0.057894 -0.133307 Vib (Bot) 5 0.764009D+00 -0.116901 -0.269175 Vib (Bot) 6 0.648027D+00 -0.188407 -0.433823 Vib (Bot) 7 0.548152D+00 -0.261099 -0.601203 Vib (Bot) 8 0.455823D+00 -0.341203 -0.785650 Vib (Bot) 9 0.431370D+00 -0.365150 -0.840788 Vib (Bot) 10 0.396473D+00 -0.401786 -0.925147 Vib (Bot) 11 0.375579D+00 -0.425299 -0.979288 Vib (Bot) 12 0.270958D+00 -0.567098 -1.305792 Vib (Bot) 13 0.239752D+00 -0.620238 -1.428152 Vib (V=0) 0.391225D+03 2.592426 5.969282 Vib (V=0) 1 0.794158D+01 0.899907 2.072112 Vib (V=0) 2 0.267003D+01 0.426515 0.982088 Vib (V=0) 3 0.202266D+01 0.305924 0.704415 Vib (V=0) 4 0.150795D+01 0.178388 0.410753 Vib (V=0) 5 0.141308D+01 0.150166 0.345770 Vib (V=0) 6 0.131850D+01 0.120080 0.276493 Vib (V=0) 7 0.124194D+01 0.094100 0.216672 Vib (V=0) 8 0.117659D+01 0.070625 0.162621 Vib (V=0) 9 0.116036D+01 0.064594 0.148734 Vib (V=0) 10 0.113812D+01 0.056186 0.129373 Vib (V=0) 11 0.112535D+01 0.051287 0.118092 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105451D+01 0.023051 0.053076 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879045D+06 5.944011 13.686592 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000037 -0.000000006 0.000000005 2 6 0.000000042 0.000000117 -0.000000040 3 6 0.000000048 -0.000000107 0.000000071 4 6 -0.000000049 -0.000000001 0.000000003 5 6 0.000000019 0.000000067 -0.000000016 6 6 0.000000016 -0.000000064 0.000000007 7 1 -0.000000001 -0.000000002 0.000000000 8 1 -0.000000002 0.000000007 0.000000000 9 1 0.000000000 0.000000000 -0.000000001 10 1 -0.000000004 -0.000000003 -0.000000001 11 16 -0.000000071 -0.000000013 0.000000031 12 8 -0.000000035 0.000000042 -0.000000032 13 8 0.000000001 0.000000000 0.000000002 14 6 0.000000039 0.000000029 0.000000009 15 1 -0.000000009 0.000000001 0.000000008 16 1 0.000000003 -0.000000003 -0.000000004 17 6 0.000000040 -0.000000063 -0.000000037 18 1 0.000000011 0.000000007 -0.000000005 19 1 -0.000000010 -0.000000009 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000117 RMS 0.000000035 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000105 RMS 0.000000018 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00032 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01805 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04579 Eigenvalues --- 0.05348 0.07472 0.08149 0.08910 0.09104 Eigenvalues --- 0.09384 0.10664 0.10921 0.11173 0.11241 Eigenvalues --- 0.14503 0.15119 0.15695 0.15869 0.16009 Eigenvalues --- 0.16695 0.19258 0.20706 0.24243 0.24998 Eigenvalues --- 0.25242 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35815 0.37866 0.40882 Eigenvalues --- 0.48203 0.49707 0.52469 0.53126 0.53996 Eigenvalues --- 0.68855 Angle between quadratic step and forces= 82.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000694 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 2.65769 0.00000 0.00000 0.00000 0.00000 2.65769 R2 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R3 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R4 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R5 2.84451 0.00000 0.00000 0.00000 0.00000 2.84451 R6 2.66248 0.00000 0.00000 0.00000 0.00000 2.66248 R7 2.81652 0.00000 0.00000 0.00000 0.00000 2.81652 R8 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R9 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R10 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R11 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 3.18848 0.00000 0.00000 0.00000 0.00000 3.18848 R14 2.76654 0.00000 0.00000 0.00000 0.00000 2.76654 R15 3.44490 0.00000 0.00000 0.00000 0.00000 3.44490 R16 2.69690 0.00000 0.00000 0.00000 0.00000 2.69690 R17 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 R18 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 R19 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 R20 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 A1 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A2 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A3 2.08584 0.00000 0.00000 0.00000 0.00000 2.08584 A4 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A5 2.03651 0.00000 0.00000 0.00000 0.00000 2.03651 A6 2.16006 0.00000 0.00000 0.00000 0.00000 2.16006 A7 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.14548 0.00000 0.00000 0.00000 0.00000 2.14548 A9 2.05708 0.00000 0.00000 0.00000 0.00000 2.05707 A10 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A11 2.08774 0.00000 0.00000 0.00000 0.00000 2.08774 A12 2.08676 0.00000 0.00000 0.00000 0.00000 2.08676 A13 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A14 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A15 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A18 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A19 1.91639 0.00000 0.00000 0.00000 0.00000 1.91639 A20 1.69659 0.00000 0.00000 0.00000 0.00000 1.69659 A21 1.87767 0.00000 0.00000 0.00000 0.00000 1.87767 A22 2.05603 0.00000 0.00000 0.00000 0.00000 2.05603 A23 2.00158 0.00000 0.00000 0.00000 0.00000 2.00157 A24 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A25 1.95183 0.00000 0.00000 0.00000 0.00000 1.95183 A26 1.88234 0.00000 0.00000 0.00000 0.00000 1.88234 A27 1.78357 0.00000 0.00000 0.00000 0.00000 1.78357 A28 1.90897 0.00000 0.00000 0.00000 0.00000 1.90897 A29 1.98425 0.00000 0.00000 0.00000 0.00000 1.98425 A30 1.93645 0.00000 0.00000 0.00000 0.00000 1.93645 A31 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A32 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A33 1.87503 0.00000 0.00000 0.00000 0.00000 1.87503 A34 1.85352 0.00000 0.00000 0.00000 0.00000 1.85352 D1 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D2 -3.11714 0.00000 0.00000 0.00000 0.00000 -3.11714 D3 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D4 0.02222 0.00000 0.00000 0.00000 0.00000 0.02222 D5 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D6 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D7 -3.13596 0.00000 0.00000 0.00000 0.00000 -3.13596 D8 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D9 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D10 3.12240 0.00000 0.00000 0.00000 0.00000 3.12240 D11 3.11340 0.00000 0.00000 0.00000 0.00000 3.11340 D12 -0.04902 0.00000 0.00000 0.00000 0.00000 -0.04902 D13 -2.93581 0.00000 0.00000 0.00001 0.00001 -2.93580 D14 1.21552 0.00000 0.00000 0.00001 0.00001 1.21553 D15 -0.91558 0.00000 0.00000 0.00001 0.00001 -0.91557 D16 0.23483 0.00000 0.00000 0.00001 0.00001 0.23484 D17 -1.89703 0.00000 0.00000 0.00001 0.00001 -1.89702 D18 2.25506 0.00000 0.00000 0.00001 0.00001 2.25507 D19 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D20 -3.13867 0.00000 0.00000 0.00000 0.00000 -3.13867 D21 -3.12195 0.00000 0.00000 0.00000 0.00000 -3.12195 D22 0.02270 0.00000 0.00000 0.00000 0.00000 0.02270 D23 0.40463 0.00000 0.00000 -0.00001 -0.00001 0.40462 D24 2.54720 0.00000 0.00000 -0.00001 -0.00001 2.54719 D25 -1.69422 0.00000 0.00000 -0.00001 -0.00001 -1.69423 D26 -2.75753 0.00000 0.00000 -0.00001 -0.00001 -2.75754 D27 -0.61496 0.00000 0.00000 -0.00001 -0.00001 -0.61497 D28 1.42681 0.00000 0.00000 -0.00001 -0.00001 1.42680 D29 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D30 -3.13924 0.00000 0.00000 0.00000 0.00000 -3.13924 D31 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D32 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D33 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D34 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D35 3.13762 0.00000 0.00000 0.00000 0.00000 3.13762 D36 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D37 -0.88435 0.00000 0.00000 0.00000 0.00000 -0.88435 D38 1.06454 0.00000 0.00000 0.00000 0.00000 1.06454 D39 -0.79648 0.00000 0.00000 0.00001 0.00001 -0.79646 D40 -2.96134 0.00000 0.00000 0.00001 0.00001 -2.96132 D41 1.32393 0.00000 0.00000 0.00001 0.00001 1.32395 D42 1.18394 0.00000 0.00000 0.00001 0.00001 1.18395 D43 -0.98092 0.00000 0.00000 0.00001 0.00001 -0.98091 D44 -2.97884 0.00000 0.00000 0.00001 0.00001 -2.97883 D45 -0.84756 0.00000 0.00000 -0.00001 -0.00001 -0.84757 D46 1.30929 0.00000 0.00000 -0.00001 -0.00001 1.30928 D47 -2.96287 0.00000 0.00000 -0.00001 -0.00001 -2.96287 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000028 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-6.056755D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4064 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3935 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0898 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4047 -DE/DX = 0.0 ! ! R5 R(2,14) 1.5052 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4089 -DE/DX = 0.0 ! ! R7 R(3,17) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0888 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0888 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0883 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6873 -DE/DX = 0.0 ! ! R14 R(11,13) 1.464 -DE/DX = 0.0 ! ! R15 R(11,17) 1.823 -DE/DX = 0.0 ! ! R16 R(12,14) 1.4271 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1119 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1111 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1081 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1096 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8269 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6634 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.5096 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5337 -DE/DX = 0.0 ! ! A5 A(1,2,14) 116.6832 -DE/DX = 0.0 ! ! A6 A(3,2,14) 123.7625 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2009 -DE/DX = 0.0 ! ! A8 A(2,3,17) 122.9271 -DE/DX = 0.0 ! ! A9 A(4,3,17) 117.8617 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.8182 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.6188 -DE/DX = 0.0 ! ! A12 A(5,4,8) 119.5627 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.9033 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.0741 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.0225 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7167 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.1672 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1159 -DE/DX = 0.0 ! ! A19 A(12,11,13) 109.8009 -DE/DX = 0.0 ! ! A20 A(12,11,17) 97.2073 -DE/DX = 0.0 ! ! A21 A(13,11,17) 107.5828 -DE/DX = 0.0 ! ! A22 A(11,12,14) 117.8018 -DE/DX = 0.0 ! ! A23 A(2,14,12) 114.6818 -DE/DX = 0.0 ! ! A24 A(2,14,15) 110.5092 -DE/DX = 0.0 ! ! A25 A(2,14,16) 111.8317 -DE/DX = 0.0 ! ! A26 A(12,14,15) 107.8499 -DE/DX = 0.0 ! ! A27 A(12,14,16) 102.1908 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.3759 -DE/DX = 0.0 ! ! A29 A(3,17,11) 113.689 -DE/DX = 0.0 ! ! A30 A(3,17,18) 110.9504 -DE/DX = 0.0 ! ! A31 A(3,17,19) 109.6345 -DE/DX = 0.0 ! ! A32 A(11,17,18) 108.6094 -DE/DX = 0.0 ! ! A33 A(11,17,19) 107.4315 -DE/DX = 0.0 ! ! A34 A(18,17,19) 106.1986 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.189 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -178.5988 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.683 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) 1.2732 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.195 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.9578 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.6772 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.17 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0939 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 178.9004 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 178.3848 -DE/DX = 0.0 ! ! D12 D(14,2,3,17) -2.8088 -DE/DX = 0.0 ! ! D13 D(1,2,14,12) -168.2097 -DE/DX = 0.0 ! ! D14 D(1,2,14,15) 69.6441 -DE/DX = 0.0 ! ! D15 D(1,2,14,16) -52.4586 -DE/DX = 0.0 ! ! D16 D(3,2,14,12) 13.4546 -DE/DX = 0.0 ! ! D17 D(3,2,14,15) -108.6916 -DE/DX = 0.0 ! ! D18 D(3,2,14,16) 129.2057 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -0.0078 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) -179.8327 -DE/DX = 0.0 ! ! D21 D(17,3,4,5) -178.8747 -DE/DX = 0.0 ! ! D22 D(17,3,4,8) 1.3005 -DE/DX = 0.0 ! ! D23 D(2,3,17,11) 23.1837 -DE/DX = 0.0 ! ! D24 D(2,3,17,18) 145.944 -DE/DX = 0.0 ! ! D25 D(2,3,17,19) -97.0714 -DE/DX = 0.0 ! ! D26 D(4,3,17,11) -157.9948 -DE/DX = 0.0 ! ! D27 D(4,3,17,18) -35.2345 -DE/DX = 0.0 ! ! D28 D(4,3,17,19) 81.7501 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0135 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -179.865 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.8385 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.04 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1063 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.9535 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.7723 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.075 -DE/DX = 0.0 ! ! D37 D(13,11,12,14) -50.6697 -DE/DX = 0.0 ! ! D38 D(17,11,12,14) 60.9938 -DE/DX = 0.0 ! ! D39 D(12,11,17,3) -45.6347 -DE/DX = 0.0 ! ! D40 D(12,11,17,18) -169.672 -DE/DX = 0.0 ! ! D41 D(12,11,17,19) 75.8558 -DE/DX = 0.0 ! ! D42 D(13,11,17,3) 67.8346 -DE/DX = 0.0 ! ! D43 D(13,11,17,18) -56.2027 -DE/DX = 0.0 ! ! D44 D(13,11,17,19) -170.6748 -DE/DX = 0.0 ! ! D45 D(11,12,14,2) -48.5616 -DE/DX = 0.0 ! ! D46 D(11,12,14,15) 75.0167 -DE/DX = 0.0 ! ! D47 D(11,12,14,16) -169.7597 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-138|Freq|RPM6|ZDO|C8H8O2S1|SMW415|13-Mar-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,1.9181551462,1.319718166,-0.1597440751|C,0.6 62914652,0.7410069949,0.099855329|C,0.5592764509,-0.6525158824,0.24358 55341|C,1.7191031572,-1.4437851508,0.1262725953|C,2.9583126656,-0.8604 647975,-0.1292550508|C,3.059754543,0.5285471696,-0.2720946712|H,2.0001 438687,2.4001451547,-0.2767829625|H,1.646150079,-2.5248436687,0.233747 0668|H,3.8464787985,-1.483723976,-0.2197707674|H,4.0258252481,0.987749 5427,-0.4724818291|S,-2.2016221019,-0.3858341569,0.0587679088|O,-1.707 6228653,1.0985009906,0.6909045542|O,-2.2249219351,-0.319069624,-1.4035 109634|C,-0.512254622,1.678966549,0.1704404397|H,-0.7434489229,2.09026 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FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 14:56:37 2018.