Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10332. 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 21-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2 \Alt. Exo\CP2215_SO2_altexo_optimisedproduct.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 -1.42415 -0.04644 0. C -1.64177 0.69301 -1.30348 C -2.40023 1.9856 -1.01279 C -1.76769 2.77914 0.07042 C -0.5457 2.10105 0.64184 C -0.84532 0.67671 0.97195 H -3.92666 1.72849 -2.4771 H -1.71362 -1.08414 0.06832 H -2.0787 0.07985 -2.11692 C -3.5002 2.32733 -1.68455 C -2.19168 3.97276 0.49363 H -0.08644 2.66667 1.47192 H -0.59082 0.30723 1.9578 H -1.70517 4.53734 1.27527 H -4.05183 3.23964 -1.49935 H -3.04857 4.4823 0.0764 S 0.63656 2.01914 -0.81723 O -0.33489 1.03805 -1.81249 O 0.74825 3.37103 -1.34669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3426 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0795 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5266 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.1084 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.4443 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4843 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3334 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5098 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3355 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4925 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.1045 calculate D2E/DX2 analytically ! ! R13 R(5,17) 1.8797 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0831 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.081 calculate D2E/DX2 analytically ! ! R16 R(10,15) 1.0821 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.08 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.0807 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.702 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4562 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.9653 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.0344 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 125.9835 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.7199 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 114.7231 calculate D2E/DX2 analytically ! ! A6 A(1,2,18) 106.8561 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 114.3485 calculate D2E/DX2 analytically ! ! A8 A(3,2,18) 108.3231 calculate D2E/DX2 analytically ! ! A9 A(9,2,18) 103.3087 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.3281 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.067 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 125.6043 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.3953 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 125.0151 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.5756 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 110.4774 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 113.0157 calculate D2E/DX2 analytically ! ! A18 A(4,5,17) 103.5827 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 113.9526 calculate D2E/DX2 analytically ! ! A20 A(6,5,17) 104.8542 calculate D2E/DX2 analytically ! ! A21 A(12,5,17) 110.1307 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 116.1324 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 125.2016 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 118.6654 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.5608 calculate D2E/DX2 analytically ! ! A26 A(3,10,15) 123.3935 calculate D2E/DX2 analytically ! ! A27 A(7,10,15) 113.0423 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.611 calculate D2E/DX2 analytically ! ! A29 A(4,11,16) 123.419 calculate D2E/DX2 analytically ! ! A30 A(14,11,16) 112.9617 calculate D2E/DX2 analytically ! ! A31 A(5,17,18) 96.8941 calculate D2E/DX2 analytically ! ! A32 A(5,17,19) 106.8587 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.489 calculate D2E/DX2 analytically ! ! A34 A(2,18,17) 116.6206 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -53.1307 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 177.4294 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,18) 63.5815 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 128.2705 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -1.1694 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,18) -115.0173 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 1.9113 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -178.3733 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -179.6027 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) 0.1127 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 51.0893 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -129.1707 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -179.2636 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 0.4763 calculate D2E/DX2 analytically ! ! D15 D(18,2,3,4) -64.6793 calculate D2E/DX2 analytically ! ! D16 D(18,2,3,10) 115.0606 calculate D2E/DX2 analytically ! ! D17 D(1,2,18,17) -59.5327 calculate D2E/DX2 analytically ! ! D18 D(3,2,18,17) 57.4421 calculate D2E/DX2 analytically ! ! D19 D(9,2,18,17) 179.0854 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -1.2494 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 177.4115 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) 179.0217 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) -2.3174 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) -0.4494 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,15) -179.7271 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) 179.2548 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,15) -0.023 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -49.0532 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -178.0649 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,17) 62.7704 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,6) 132.2483 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,12) 3.2366 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,17) -115.9281 calculate D2E/DX2 analytically ! ! D34 D(3,4,11,14) -179.1 calculate D2E/DX2 analytically ! ! D35 D(3,4,11,16) -0.2215 calculate D2E/DX2 analytically ! ! D36 D(5,4,11,14) -0.5693 calculate D2E/DX2 analytically ! ! D37 D(5,4,11,16) 178.3093 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) 50.4895 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,13) -129.2455 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,1) 178.9942 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,13) -0.7408 calculate D2E/DX2 analytically ! ! D42 D(17,5,6,1) -60.5125 calculate D2E/DX2 analytically ! ! D43 D(17,5,6,13) 119.7525 calculate D2E/DX2 analytically ! ! D44 D(4,5,17,18) -62.0314 calculate D2E/DX2 analytically ! ! D45 D(4,5,17,19) 52.9422 calculate D2E/DX2 analytically ! ! D46 D(6,5,17,18) 53.8447 calculate D2E/DX2 analytically ! ! D47 D(6,5,17,19) 168.8182 calculate D2E/DX2 analytically ! ! D48 D(12,5,17,18) 176.8396 calculate D2E/DX2 analytically ! ! D49 D(12,5,17,19) -68.1868 calculate D2E/DX2 analytically ! ! D50 D(5,17,18,2) 3.3305 calculate D2E/DX2 analytically ! ! D51 D(19,17,18,2) -107.8648 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424149 -0.046440 0.000000 2 6 0 -1.641772 0.693005 -1.303476 3 6 0 -2.400226 1.985596 -1.012787 4 6 0 -1.767694 2.779141 0.070422 5 6 0 -0.545697 2.101054 0.641843 6 6 0 -0.845318 0.676713 0.971952 7 1 0 -3.926664 1.728491 -2.477100 8 1 0 -1.713625 -1.084139 0.068315 9 1 0 -2.078700 0.079849 -2.116923 10 6 0 -3.500201 2.327327 -1.684551 11 6 0 -2.191678 3.972764 0.493630 12 1 0 -0.086442 2.666670 1.471915 13 1 0 -0.590822 0.307231 1.957804 14 1 0 -1.705175 4.537337 1.275266 15 1 0 -4.051833 3.239635 -1.499348 16 1 0 -3.048570 4.482299 0.076398 17 16 0 0.636560 2.019135 -0.817233 18 8 0 -0.334888 1.038048 -1.812488 19 8 0 0.748251 3.371033 -1.346689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514328 0.000000 3 C 2.471363 1.526612 0.000000 4 C 2.847260 2.501083 1.484302 0.000000 5 C 2.407358 2.639744 2.488053 1.509835 0.000000 6 C 1.342642 2.410846 2.840793 2.466523 1.492478 7 H 3.943220 2.769541 2.130805 3.500698 4.614926 8 H 1.079483 2.246155 3.326180 3.863659 3.440704 9 H 2.219403 1.108405 2.225841 3.488177 3.747820 10 C 3.575259 2.503994 1.333414 2.507119 3.767281 11 C 4.121501 3.780054 2.502323 1.335516 2.496902 12 H 3.364069 3.743955 3.462832 2.191675 1.104471 13 H 2.156969 3.448081 3.862028 3.325294 2.225217 14 H 4.766161 4.629559 3.497094 2.132325 2.771478 15 H 4.466661 3.511707 2.130061 2.809542 4.263104 16 H 4.811866 4.271052 2.800036 2.131062 3.500633 17 S 3.030015 2.680644 3.043261 2.673196 1.879719 18 O 2.376492 1.444332 2.408940 2.937633 2.682939 19 O 4.267554 3.589695 3.455985 2.947629 2.690986 6 7 8 9 10 6 C 0.000000 7 H 4.743089 0.000000 8 H 2.161277 4.391761 0.000000 9 H 3.379146 2.502542 2.502681 0.000000 10 C 4.102431 1.081022 4.231134 2.694210 0.000000 11 C 3.592413 4.107575 5.097224 4.688554 3.027238 12 H 2.187644 5.587683 4.322775 4.851855 4.661779 13 H 1.083139 5.728542 2.601301 4.343833 5.080554 14 H 3.966834 5.186991 5.749591 5.613882 4.106918 15 H 4.791412 1.804224 5.159438 3.776096 1.082083 16 H 4.487630 3.856794 5.724279 5.013269 2.819365 17 S 2.683140 4.864427 3.992227 3.580874 4.237926 18 O 2.853806 3.717429 3.153096 2.012885 3.420207 19 O 3.895500 5.082382 5.283146 4.406450 4.387803 11 12 13 14 15 11 C 0.000000 12 H 2.663633 0.000000 13 H 4.259422 2.461187 0.000000 14 H 1.079992 2.481605 4.427351 0.000000 15 H 2.823051 4.988088 5.703463 3.858668 0.000000 16 H 1.080728 3.744086 5.197250 1.801395 2.243597 17 S 3.678853 2.486409 3.483951 4.025372 4.892436 18 O 4.168742 3.674430 3.848987 4.863840 4.331365 19 O 3.520232 3.022808 4.701029 3.775475 4.804308 16 17 18 19 16 H 0.000000 17 S 4.521718 0.000000 18 O 4.774393 1.701992 0.000000 19 O 4.204276 1.456169 2.613997 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.159905 -1.921052 0.844475 2 6 0 -0.485000 -1.394370 -0.537591 3 6 0 -1.385237 -0.169604 -0.395938 4 6 0 -0.832248 0.830144 0.551616 5 6 0 0.470516 0.379706 1.167663 6 6 0 0.346166 -1.011763 1.692869 7 1 0 -2.895345 -0.795091 -1.762931 8 1 0 -0.324092 -2.966217 1.058849 9 1 0 -0.860436 -2.157751 -1.248126 10 6 0 -2.528967 -0.049825 -1.070865 11 6 0 -1.386504 2.013654 0.826765 12 1 0 0.873995 1.101098 1.900230 13 1 0 0.658981 -1.213048 2.710131 14 1 0 -0.956665 2.730587 1.510600 15 1 0 -3.180891 0.810048 -0.990134 16 1 0 -2.304316 2.360783 0.373891 17 16 0 1.629381 0.236993 -0.305432 18 8 0 0.763428 -0.974188 -1.130017 19 8 0 1.572289 1.508733 -1.012429 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3575688 1.1251519 0.9672868 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 352.8827571612 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) = -0.323432736528E-01 A.U. after 20 cycles NFock= 19 Conv=0.37D-08 -V/T= 0.9991 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=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.02D-03 Max=6.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=8.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=5.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=3.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.92D-07 Max=9.96D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.65D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.66D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.32D-09 Max=6.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -- -1.17310 -1.11249 -1.03867 -1.01193 -0.98365 Alpha occ. eigenvalues -- -0.90293 -0.86564 -0.79889 -0.78177 -0.71125 Alpha occ. eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59758 -0.55686 Alpha occ. eigenvalues -- -0.54788 -0.52791 -0.51899 -0.50475 -0.49408 Alpha occ. eigenvalues -- -0.47268 -0.46696 -0.45283 -0.43321 -0.40932 Alpha occ. eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00907 -0.00155 0.01775 0.03463 0.04153 Alpha virt. eigenvalues -- 0.06344 0.11392 0.11640 0.12711 0.13555 Alpha virt. eigenvalues -- 0.13611 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20393 0.20427 0.20697 0.20976 Alpha virt. eigenvalues -- 0.21186 0.21356 0.22128 0.22396 0.22813 Alpha virt. eigenvalues -- 0.23213 0.23523 0.26752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250486 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843554 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.045797 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.914680 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.413744 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095522 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843090 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835789 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851043 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.312979 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.357962 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821064 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850358 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839194 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839249 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837329 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822884 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572436 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.652841 Mulliken charges: 1 1 C -0.250486 2 C 0.156446 3 C -0.045797 4 C 0.085320 5 C -0.413744 6 C -0.095522 7 H 0.156910 8 H 0.164211 9 H 0.148957 10 C -0.312979 11 C -0.357962 12 H 0.178936 13 H 0.149642 14 H 0.160806 15 H 0.160751 16 H 0.162671 17 S 1.177116 18 O -0.572436 19 O -0.652841 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.086275 2 C 0.305403 3 C -0.045797 4 C 0.085320 5 C -0.234807 6 C 0.054120 10 C 0.004682 11 C -0.034486 17 S 1.177116 18 O -0.572436 19 O -0.652841 APT charges: 1 1 C -0.250486 2 C 0.156446 3 C -0.045797 4 C 0.085320 5 C -0.413744 6 C -0.095522 7 H 0.156910 8 H 0.164211 9 H 0.148957 10 C -0.312979 11 C -0.357962 12 H 0.178936 13 H 0.149642 14 H 0.160806 15 H 0.160751 16 H 0.162671 17 S 1.177116 18 O -0.572436 19 O -0.652841 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.086275 2 C 0.305403 3 C -0.045797 4 C 0.085320 5 C -0.234807 6 C 0.054120 10 C 0.004682 11 C -0.034486 17 S 1.177116 18 O -0.572436 19 O -0.652841 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7520 Y= -1.5061 Z= 3.4681 Tot= 3.8550 N-N= 3.528827571612D+02 E-N=-6.338402714034D+02 KE=-3.453725298838D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.641 8.400 92.964 10.381 9.686 63.472 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 -0.000052365 0.000072160 -0.000035578 2 6 0.000048916 0.000050591 -0.000033306 3 6 -0.000093961 0.000109853 -0.000091937 4 6 -0.000095169 0.000226370 0.000066816 5 6 0.000000994 0.000053297 -0.000031131 6 6 -0.000049072 0.000065277 -0.000012508 7 1 0.000001609 -0.000000441 0.000010957 8 1 -0.000006491 0.000019450 -0.000004945 9 1 0.000009940 0.000010584 0.000000198 10 6 0.000052776 -0.000032472 0.000112831 11 6 -0.000102591 -0.000250444 0.000107155 12 1 0.000000282 0.000004204 -0.000004352 13 1 -0.000012184 0.000014206 -0.000013388 14 1 -0.000025832 -0.000043541 -0.000007464 15 1 0.000023912 -0.000040984 0.000010259 16 1 0.000000058 -0.000034137 0.000021484 17 16 0.000145544 0.000099568 0.000005703 18 8 0.000066107 -0.000058312 0.000045366 19 8 0.000087528 -0.000265229 -0.000146158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265229 RMS 0.000080525 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000338145 RMS 0.000100616 Search for a local minimum. Step number 1 out of a maximum of 114 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 --- 0.00222 0.00763 0.01020 0.01129 0.01405 Eigenvalues --- 0.01797 0.01973 0.02049 0.02261 0.02881 Eigenvalues --- 0.03538 0.03863 0.04371 0.04502 0.04956 Eigenvalues --- 0.05617 0.05721 0.08012 0.08482 0.08555 Eigenvalues --- 0.08759 0.09517 0.09672 0.09941 0.10477 Eigenvalues --- 0.10650 0.10692 0.13705 0.14374 0.15094 Eigenvalues --- 0.15563 0.16577 0.20012 0.25075 0.25907 Eigenvalues --- 0.26112 0.26825 0.26911 0.27080 0.27922 Eigenvalues --- 0.28079 0.28570 0.30274 0.32599 0.34537 Eigenvalues --- 0.36376 0.43391 0.48639 0.64565 0.77232 Eigenvalues --- 0.78100 RFO step: Lambda=-3.08630094D-05 EMin= 2.22036290D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01616786 RMS(Int)= 0.00006864 Iteration 2 RMS(Cart)= 0.00012022 RMS(Int)= 0.00001158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86166 -0.00012 0.00000 0.00021 0.00022 2.86188 R2 2.53722 -0.00007 0.00000 0.00002 0.00002 2.53724 R3 2.03993 -0.00002 0.00000 -0.00004 -0.00004 2.03988 R4 2.88488 0.00004 0.00000 0.00016 0.00016 2.88504 R5 2.09458 -0.00001 0.00000 0.00001 0.00001 2.09459 R6 2.72939 0.00002 0.00000 -0.00048 -0.00048 2.72891 R7 2.80492 -0.00003 0.00000 0.00009 0.00010 2.80502 R8 2.51979 -0.00015 0.00000 -0.00016 -0.00016 2.51963 R9 2.85317 0.00005 0.00000 0.00012 0.00012 2.85329 R10 2.52376 -0.00021 0.00000 -0.00040 -0.00040 2.52336 R11 2.82038 -0.00009 0.00000 0.00069 0.00069 2.82107 R12 2.08715 0.00000 0.00000 0.00005 0.00005 2.08719 R13 3.55215 0.00027 0.00000 -0.00102 -0.00102 3.55114 R14 2.04684 -0.00002 0.00000 -0.00017 -0.00017 2.04667 R15 2.04284 -0.00001 0.00000 0.00005 0.00005 2.04289 R16 2.04484 -0.00004 0.00000 -0.00009 -0.00009 2.04475 R17 2.04089 -0.00004 0.00000 -0.00019 -0.00019 2.04070 R18 2.04228 -0.00002 0.00000 -0.00009 -0.00009 2.04219 R19 3.21630 0.00000 0.00000 0.00025 0.00024 3.21654 R20 2.75176 -0.00019 0.00000 -0.00051 -0.00051 2.75125 A1 2.00652 0.00002 0.00000 0.00016 0.00015 2.00668 A2 2.07754 -0.00002 0.00000 -0.00016 -0.00016 2.07738 A3 2.19883 0.00000 0.00000 -0.00002 -0.00002 2.19881 A4 1.89752 -0.00014 0.00000 0.00052 0.00050 1.89802 A5 2.00230 0.00003 0.00000 -0.00013 -0.00013 2.00216 A6 1.86499 -0.00012 0.00000 -0.00106 -0.00105 1.86394 A7 1.99576 0.00000 0.00000 -0.00034 -0.00033 1.99543 A8 1.89059 0.00027 0.00000 0.00077 0.00076 1.89136 A9 1.80308 -0.00003 0.00000 0.00022 0.00022 1.80330 A10 1.96050 0.00001 0.00000 0.00062 0.00057 1.96107 A11 2.13047 0.00001 0.00000 -0.00027 -0.00024 2.13023 A12 2.19221 -0.00002 0.00000 -0.00034 -0.00032 2.19189 A13 1.96167 -0.00001 0.00000 -0.00059 -0.00066 1.96100 A14 2.18192 -0.00003 0.00000 0.00038 0.00038 2.18231 A15 2.13935 0.00004 0.00000 0.00046 0.00047 2.13981 A16 1.92819 -0.00016 0.00000 -0.00551 -0.00553 1.92267 A17 1.97250 -0.00003 0.00000 -0.00005 -0.00004 1.97246 A18 1.80786 0.00029 0.00000 0.00743 0.00743 1.81529 A19 1.98885 0.00003 0.00000 0.00046 0.00045 1.98930 A20 1.83005 -0.00013 0.00000 -0.00049 -0.00047 1.82958 A21 1.92214 0.00001 0.00000 -0.00116 -0.00117 1.92098 A22 2.02689 0.00003 0.00000 -0.00049 -0.00051 2.02638 A23 2.18518 -0.00001 0.00000 0.00035 0.00035 2.18553 A24 2.07110 -0.00002 0.00000 0.00014 0.00015 2.07125 A25 2.15654 0.00000 0.00000 -0.00001 -0.00001 2.15653 A26 2.15362 -0.00002 0.00000 -0.00007 -0.00007 2.15355 A27 1.97296 0.00001 0.00000 0.00008 0.00008 1.97304 A28 2.15742 -0.00001 0.00000 -0.00004 -0.00004 2.15738 A29 2.15407 -0.00001 0.00000 0.00002 0.00002 2.15408 A30 1.97155 0.00002 0.00000 0.00003 0.00003 1.97158 A31 1.69112 -0.00008 0.00000 0.00059 0.00057 1.69170 A32 1.86504 0.00034 0.00000 0.00356 0.00356 1.86860 A33 1.94585 -0.00015 0.00000 -0.00343 -0.00344 1.94241 A34 2.03541 0.00006 0.00000 -0.00093 -0.00094 2.03448 D1 -0.92731 -0.00011 0.00000 -0.00096 -0.00095 -0.92826 D2 3.09673 -0.00001 0.00000 -0.00084 -0.00084 3.09589 D3 1.10971 0.00008 0.00000 -0.00036 -0.00036 1.10934 D4 2.23874 -0.00010 0.00000 -0.00001 0.00000 2.23874 D5 -0.02041 0.00000 0.00000 0.00011 0.00012 -0.02030 D6 -2.00743 0.00009 0.00000 0.00059 0.00059 -2.00684 D7 0.03336 0.00002 0.00000 0.00289 0.00289 0.03625 D8 -3.11320 0.00001 0.00000 0.00109 0.00108 -3.11212 D9 -3.13466 0.00001 0.00000 0.00185 0.00186 -3.13280 D10 0.00197 0.00000 0.00000 0.00005 0.00005 0.00202 D11 0.89168 0.00004 0.00000 -0.01147 -0.01147 0.88020 D12 -2.25445 0.00009 0.00000 -0.00987 -0.00987 -2.26433 D13 -3.12874 -0.00004 0.00000 -0.01148 -0.01148 -3.14022 D14 0.00831 0.00000 0.00000 -0.00988 -0.00988 -0.00157 D15 -1.12887 0.00011 0.00000 -0.01090 -0.01091 -1.13977 D16 2.00819 0.00015 0.00000 -0.00930 -0.00930 1.99888 D17 -1.03904 -0.00006 0.00000 -0.00372 -0.00373 -1.04277 D18 1.00255 -0.00014 0.00000 -0.00328 -0.00331 0.99925 D19 3.12563 -0.00002 0.00000 -0.00319 -0.00320 3.12243 D20 -0.02181 0.00007 0.00000 0.01913 0.01914 -0.00267 D21 3.09642 0.00011 0.00000 0.03099 0.03099 3.12741 D22 3.12452 0.00003 0.00000 0.01746 0.01746 -3.14120 D23 -0.04045 0.00007 0.00000 0.02932 0.02932 -0.01113 D24 -0.00784 -0.00002 0.00000 -0.00032 -0.00032 -0.00816 D25 -3.13683 -0.00004 0.00000 0.00039 0.00039 -3.13644 D26 3.12859 0.00003 0.00000 0.00151 0.00151 3.13010 D27 -0.00040 0.00001 0.00000 0.00222 0.00222 0.00182 D28 -0.85614 -0.00014 0.00000 -0.01641 -0.01640 -0.87254 D29 -3.10782 -0.00002 0.00000 -0.01232 -0.01232 -3.12014 D30 1.09555 -0.00021 0.00000 -0.01552 -0.01553 1.08002 D31 2.30817 -0.00017 0.00000 -0.02793 -0.02792 2.28025 D32 0.05649 -0.00006 0.00000 -0.02384 -0.02384 0.03265 D33 -2.02333 -0.00024 0.00000 -0.02705 -0.02705 -2.05038 D34 -3.12589 -0.00005 0.00000 -0.00585 -0.00585 -3.13174 D35 -0.00387 0.00000 0.00000 -0.00525 -0.00525 -0.00912 D36 -0.00994 0.00000 0.00000 0.00715 0.00715 -0.00279 D37 3.11208 0.00005 0.00000 0.00774 0.00775 3.11983 D38 0.88121 0.00012 0.00000 0.00420 0.00418 0.88539 D39 -2.25576 0.00013 0.00000 0.00587 0.00586 -2.24990 D40 3.12404 -0.00003 0.00000 -0.00025 -0.00025 3.12378 D41 -0.01293 -0.00003 0.00000 0.00143 0.00143 -0.01150 D42 -1.05614 -0.00008 0.00000 -0.00175 -0.00175 -1.05789 D43 2.09008 -0.00008 0.00000 -0.00007 -0.00007 2.09000 D44 -1.08265 0.00014 0.00000 0.00151 0.00154 -1.08112 D45 0.92402 0.00005 0.00000 -0.00099 -0.00098 0.92304 D46 0.93977 0.00003 0.00000 -0.00173 -0.00172 0.93805 D47 2.94643 -0.00007 0.00000 -0.00423 -0.00423 2.94220 D48 3.08643 0.00000 0.00000 -0.00212 -0.00211 3.08433 D49 -1.19008 -0.00010 0.00000 -0.00462 -0.00462 -1.19470 D50 0.05813 0.00001 0.00000 0.00403 0.00403 0.06216 D51 -1.88260 -0.00029 0.00000 0.00077 0.00078 -1.88182 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.053433 0.001800 NO RMS Displacement 0.016167 0.001200 NO Predicted change in Energy=-1.553046D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427057 -0.041300 0.007150 2 6 0 -1.644053 0.691093 -1.300538 3 6 0 -2.395910 1.989222 -1.017028 4 6 0 -1.767040 2.780119 0.070313 5 6 0 -0.538855 2.106566 0.633944 6 6 0 -0.841765 0.684671 0.973127 7 1 0 -3.914031 1.739146 -2.491080 8 1 0 -1.721244 -1.077172 0.082366 9 1 0 -2.085672 0.074847 -2.109108 10 6 0 -3.489144 2.336660 -1.696652 11 6 0 -2.206148 3.961455 0.511520 12 1 0 -0.074451 2.675655 1.458795 13 1 0 -0.585803 0.320024 1.960301 14 1 0 -1.724894 4.521761 1.299311 15 1 0 -4.035856 3.252980 -1.517017 16 1 0 -3.071815 4.464415 0.104673 17 16 0 0.639025 2.011972 -0.827209 18 8 0 -0.336238 1.025454 -1.813546 19 8 0 0.752318 3.357186 -1.372374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514442 0.000000 3 C 2.471970 1.526698 0.000000 4 C 2.842531 2.501677 1.484353 0.000000 5 C 2.407302 2.639554 2.487595 1.509898 0.000000 6 C 1.342651 2.411070 2.842171 2.462135 1.492844 7 H 3.949201 2.769225 2.130742 3.500562 4.614389 8 H 1.079460 2.246139 3.326652 3.857581 3.440707 9 H 2.219418 1.108410 2.225695 3.488538 3.747647 10 C 3.579084 2.503829 1.333328 2.506884 3.766806 11 C 4.108944 3.780843 2.502432 1.335303 2.497092 12 H 3.364321 3.743802 3.462666 2.191723 1.104496 13 H 2.157095 3.448282 3.863572 3.319554 2.225569 14 H 4.751833 4.630310 3.497062 2.132025 2.771745 15 H 4.470033 3.511531 2.129906 2.809047 4.262618 16 H 4.797521 4.272129 2.800293 2.130838 3.500781 17 S 3.029980 2.679778 3.040950 2.680437 1.879180 18 O 2.375455 1.444076 2.409468 2.945330 2.683293 19 O 4.266435 3.585500 3.450932 2.959986 2.693788 6 7 8 9 10 6 C 0.000000 7 H 4.748839 0.000000 8 H 2.161256 4.400294 0.000000 9 H 3.379255 2.501738 2.502502 0.000000 10 C 4.106751 1.081050 4.236110 2.693632 0.000000 11 C 3.579376 4.107448 5.080065 4.689128 3.026889 12 H 2.188300 5.587570 4.323215 4.851715 4.661748 13 H 1.083050 5.736358 2.601542 4.343939 5.086208 14 H 3.950895 5.186746 5.729661 5.614493 4.106463 15 H 4.795753 1.804254 5.163881 3.775489 1.082037 16 H 4.473678 3.856728 5.703834 5.014141 2.818914 17 S 2.682475 4.855226 3.992619 3.580459 4.231209 18 O 2.852584 3.710662 3.151787 2.012841 3.416686 19 O 3.896769 5.064027 5.281885 4.401217 4.374543 11 12 13 14 15 11 C 0.000000 12 H 2.663596 0.000000 13 H 4.240814 2.462110 0.000000 14 H 1.079891 2.481432 4.403297 0.000000 15 H 2.822185 4.988135 5.709364 3.857727 0.000000 16 H 1.080681 3.743995 5.176831 1.801290 2.242059 17 S 3.699687 2.485022 3.483260 4.050832 4.885739 18 O 4.185999 3.674222 3.847315 4.882868 4.328623 19 O 3.559033 3.027135 4.703365 3.825012 4.791491 16 17 18 19 16 H 0.000000 17 S 4.544580 0.000000 18 O 4.794726 1.702121 0.000000 19 O 4.246365 1.455899 2.610854 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139930 -1.911076 0.862439 2 6 0 -0.460054 -1.404168 -0.528279 3 6 0 -1.376161 -0.188739 -0.408750 4 6 0 -0.851663 0.822315 0.543079 5 6 0 0.458463 0.401048 1.164284 6 6 0 0.349299 -0.986473 1.704149 7 1 0 -2.856180 -0.839623 -1.796538 8 1 0 -0.293324 -2.955642 1.087353 9 1 0 -0.820553 -2.180199 -1.232827 10 6 0 -2.509857 -0.086149 -1.102993 11 6 0 -1.441349 1.986165 0.827257 12 1 0 0.847910 1.136064 1.890916 13 1 0 0.657264 -1.172342 2.725720 14 1 0 -1.034252 2.709566 1.518000 15 1 0 -3.172487 0.766827 -1.038515 16 1 0 -2.368578 2.309436 0.376023 17 16 0 1.629862 0.257296 -0.298068 18 8 0 0.788656 -0.976893 -1.114381 19 8 0 1.560082 1.515849 -1.026639 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572306 1.1202321 0.9691442 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 352.8281663207 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Alt. Exo\CP2215_SO2_altexo_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.003620 0.003748 -0.007580 Ang= 1.05 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) = -0.323588828680E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9991 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 0.000001293 -0.000002131 -0.000000656 2 6 -0.000002226 -0.000000991 -0.000002077 3 6 -0.000010595 0.000005920 -0.000004212 4 6 -0.000001215 -0.000003616 -0.000002793 5 6 0.000004777 0.000010107 0.000010091 6 6 0.000001778 -0.000003192 -0.000000114 7 1 0.000000259 0.000000014 0.000000113 8 1 0.000000277 0.000000202 -0.000000173 9 1 -0.000001068 0.000000952 0.000000645 10 6 0.000004168 0.000002220 0.000003021 11 6 -0.000006337 -0.000003839 -0.000000480 12 1 -0.000000498 0.000001438 -0.000000162 13 1 -0.000000082 0.000000154 -0.000000320 14 1 0.000000974 0.000000454 -0.000000029 15 1 0.000001030 -0.000000357 0.000000532 16 1 0.000000014 -0.000000887 -0.000000414 17 16 0.000004950 -0.000004661 -0.000001429 18 8 -0.000000422 -0.000004062 -0.000000740 19 8 0.000002921 0.000002276 -0.000000805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010595 RMS 0.000003297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008747 RMS 0.000002423 Search for a local minimum. Step number 2 out of a maximum of 114 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= -1.56D-05 DEPred=-1.55D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.98D-02 DXNew= 5.0454D-01 2.3946D-01 Trust test= 1.01D+00 RLast= 7.98D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00221 0.00763 0.01019 0.01129 0.01404 Eigenvalues --- 0.01797 0.01973 0.02049 0.02261 0.02884 Eigenvalues --- 0.03538 0.03863 0.04372 0.04502 0.04955 Eigenvalues --- 0.05616 0.05726 0.08007 0.08482 0.08552 Eigenvalues --- 0.08738 0.09514 0.09672 0.09941 0.10479 Eigenvalues --- 0.10650 0.10692 0.13703 0.14373 0.15091 Eigenvalues --- 0.15561 0.16584 0.20001 0.25075 0.25906 Eigenvalues --- 0.26112 0.26825 0.26911 0.27080 0.27922 Eigenvalues --- 0.28079 0.28570 0.30272 0.32592 0.34536 Eigenvalues --- 0.36372 0.43389 0.48642 0.64567 0.77233 Eigenvalues --- 0.78092 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.82660435D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01397 -0.01397 Iteration 1 RMS(Cart)= 0.00032751 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86188 0.00000 0.00000 0.00000 0.00001 2.86189 R2 2.53724 0.00000 0.00000 0.00000 0.00000 2.53725 R3 2.03988 0.00000 0.00000 0.00000 0.00000 2.03988 R4 2.88504 0.00000 0.00000 0.00000 0.00000 2.88504 R5 2.09459 0.00000 0.00000 0.00000 0.00000 2.09459 R6 2.72891 0.00000 -0.00001 0.00001 0.00001 2.72892 R7 2.80502 0.00000 0.00000 -0.00001 0.00000 2.80502 R8 2.51963 -0.00001 0.00000 0.00000 -0.00001 2.51962 R9 2.85329 0.00001 0.00000 0.00000 0.00001 2.85330 R10 2.52336 0.00000 -0.00001 0.00001 0.00000 2.52336 R11 2.82107 0.00000 0.00001 0.00001 0.00002 2.82109 R12 2.08719 0.00000 0.00000 -0.00001 -0.00001 2.08719 R13 3.55114 0.00001 -0.00001 0.00004 0.00002 3.55116 R14 2.04667 0.00000 0.00000 0.00000 0.00000 2.04666 R15 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R16 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R19 3.21654 0.00000 0.00000 0.00002 0.00002 3.21656 R20 2.75125 0.00000 -0.00001 0.00001 0.00000 2.75125 A1 2.00668 0.00000 0.00000 0.00002 0.00002 2.00670 A2 2.07738 0.00000 0.00000 -0.00001 -0.00001 2.07737 A3 2.19881 0.00000 0.00000 -0.00001 -0.00001 2.19880 A4 1.89802 0.00000 0.00001 0.00006 0.00007 1.89809 A5 2.00216 0.00000 0.00000 0.00000 0.00000 2.00216 A6 1.86394 0.00000 -0.00001 -0.00003 -0.00005 1.86389 A7 1.99543 0.00000 0.00000 -0.00001 -0.00002 1.99542 A8 1.89136 0.00000 0.00001 -0.00004 -0.00003 1.89132 A9 1.80330 0.00000 0.00000 0.00002 0.00002 1.80332 A10 1.96107 0.00000 0.00001 -0.00002 -0.00001 1.96106 A11 2.13023 0.00001 0.00000 0.00003 0.00003 2.13025 A12 2.19189 0.00000 0.00000 -0.00001 -0.00002 2.19187 A13 1.96100 0.00000 -0.00001 0.00004 0.00003 1.96104 A14 2.18231 -0.00001 0.00001 -0.00005 -0.00005 2.18226 A15 2.13981 0.00000 0.00001 0.00001 0.00001 2.13983 A16 1.92267 0.00000 -0.00008 -0.00001 -0.00009 1.92258 A17 1.97246 0.00000 0.00000 0.00000 0.00000 1.97246 A18 1.81529 0.00000 0.00010 0.00001 0.00012 1.81540 A19 1.98930 0.00000 0.00001 0.00004 0.00004 1.98934 A20 1.82958 0.00000 -0.00001 -0.00006 -0.00007 1.82951 A21 1.92098 0.00000 -0.00002 0.00002 0.00000 1.92098 A22 2.02638 0.00000 -0.00001 0.00000 0.00000 2.02638 A23 2.18553 0.00000 0.00000 0.00000 0.00000 2.18553 A24 2.07125 0.00000 0.00000 0.00000 0.00000 2.07125 A25 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A26 2.15355 0.00000 0.00000 -0.00001 -0.00001 2.15355 A27 1.97304 0.00000 0.00000 0.00001 0.00001 1.97305 A28 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A29 2.15408 0.00000 0.00000 -0.00001 0.00000 2.15408 A30 1.97158 0.00000 0.00000 0.00001 0.00001 1.97159 A31 1.69170 0.00000 0.00001 0.00002 0.00002 1.69172 A32 1.86860 0.00000 0.00005 -0.00003 0.00002 1.86861 A33 1.94241 0.00000 -0.00005 0.00006 0.00001 1.94242 A34 2.03448 0.00000 -0.00001 0.00000 -0.00002 2.03446 D1 -0.92826 0.00000 -0.00001 0.00005 0.00003 -0.92822 D2 3.09589 0.00000 -0.00001 0.00002 0.00000 3.09589 D3 1.10934 0.00000 -0.00001 0.00001 0.00001 1.10935 D4 2.23874 0.00000 0.00000 0.00007 0.00007 2.23881 D5 -0.02030 0.00000 0.00000 0.00004 0.00004 -0.02026 D6 -2.00684 0.00000 0.00001 0.00004 0.00004 -2.00680 D7 0.03625 0.00000 0.00004 0.00001 0.00005 0.03630 D8 -3.11212 0.00000 0.00002 0.00002 0.00003 -3.11209 D9 -3.13280 0.00000 0.00003 -0.00001 0.00001 -3.13278 D10 0.00202 0.00000 0.00000 -0.00001 -0.00001 0.00201 D11 0.88020 0.00000 -0.00016 -0.00014 -0.00030 0.87991 D12 -2.26433 0.00000 -0.00014 -0.00025 -0.00039 -2.26472 D13 -3.14022 0.00000 -0.00016 -0.00010 -0.00026 -3.14048 D14 -0.00157 0.00000 -0.00014 -0.00022 -0.00035 -0.00192 D15 -1.13977 0.00000 -0.00015 -0.00011 -0.00026 -1.14003 D16 1.99888 0.00000 -0.00013 -0.00023 -0.00036 1.99853 D17 -1.04277 0.00000 -0.00005 0.00003 -0.00003 -1.04280 D18 0.99925 0.00000 -0.00005 0.00006 0.00001 0.99926 D19 3.12243 0.00000 -0.00004 0.00003 -0.00001 3.12242 D20 -0.00267 0.00000 0.00027 0.00013 0.00040 -0.00227 D21 3.12741 0.00000 0.00043 0.00013 0.00056 3.12796 D22 -3.14120 0.00000 0.00024 0.00025 0.00049 -3.14071 D23 -0.01113 0.00000 0.00041 0.00025 0.00066 -0.01047 D24 -0.00816 0.00000 0.00000 0.00008 0.00008 -0.00808 D25 -3.13644 0.00000 0.00001 0.00008 0.00008 -3.13635 D26 3.13010 0.00000 0.00002 -0.00005 -0.00003 3.13007 D27 0.00182 0.00000 0.00003 -0.00005 -0.00002 0.00180 D28 -0.87254 0.00000 -0.00023 -0.00004 -0.00027 -0.87281 D29 -3.12014 0.00000 -0.00017 -0.00008 -0.00026 -3.12040 D30 1.08002 0.00000 -0.00022 -0.00011 -0.00033 1.07969 D31 2.28025 0.00000 -0.00039 -0.00004 -0.00043 2.27982 D32 0.03265 0.00000 -0.00033 -0.00008 -0.00041 0.03223 D33 -2.05038 0.00000 -0.00038 -0.00011 -0.00049 -2.05087 D34 -3.13174 0.00000 -0.00008 0.00004 -0.00004 -3.13178 D35 -0.00912 0.00000 -0.00007 0.00002 -0.00005 -0.00917 D36 -0.00279 0.00000 0.00010 0.00004 0.00014 -0.00265 D37 3.11983 0.00000 0.00011 0.00002 0.00013 3.11996 D38 0.88539 0.00000 0.00006 -0.00005 0.00001 0.88539 D39 -2.24990 0.00000 0.00008 -0.00005 0.00003 -2.24987 D40 3.12378 0.00000 0.00000 -0.00003 -0.00003 3.12375 D41 -0.01150 0.00000 0.00002 -0.00003 -0.00001 -0.01152 D42 -1.05789 0.00000 -0.00002 -0.00003 -0.00005 -1.05795 D43 2.09000 0.00000 0.00000 -0.00003 -0.00003 2.08997 D44 -1.08112 0.00001 0.00002 0.00007 0.00009 -1.08102 D45 0.92304 0.00000 -0.00001 0.00013 0.00012 0.92316 D46 0.93805 0.00000 -0.00002 0.00004 0.00002 0.93807 D47 2.94220 0.00000 -0.00006 0.00010 0.00005 2.94225 D48 3.08433 0.00000 -0.00003 0.00005 0.00003 3.08435 D49 -1.19470 0.00000 -0.00006 0.00012 0.00005 -1.19465 D50 0.06216 0.00000 0.00006 -0.00004 0.00002 0.06218 D51 -1.88182 0.00000 0.00001 -0.00003 -0.00002 -1.88183 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000914 0.001800 YES RMS Displacement 0.000328 0.001200 YES Predicted change in Energy=-5.752897D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3427 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0795 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5267 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1084 -DE/DX = 0.0 ! ! R6 R(2,18) 1.4441 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3333 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5099 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3353 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4928 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1045 -DE/DX = 0.0 ! ! R13 R(5,17) 1.8792 -DE/DX = 0.0 ! ! R14 R(6,13) 1.083 -DE/DX = 0.0 ! ! R15 R(7,10) 1.081 -DE/DX = 0.0 ! ! R16 R(10,15) 1.082 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0799 -DE/DX = 0.0 ! ! R18 R(11,16) 1.0807 -DE/DX = 0.0 ! ! R19 R(17,18) 1.7021 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.9741 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.0252 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.9825 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.7487 -DE/DX = 0.0 ! ! A5 A(1,2,9) 114.7155 -DE/DX = 0.0 ! ! A6 A(1,2,18) 106.7957 -DE/DX = 0.0 ! ! A7 A(3,2,9) 114.3298 -DE/DX = 0.0 ! ! A8 A(3,2,18) 108.3667 -DE/DX = 0.0 ! ! A9 A(9,2,18) 103.3212 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.361 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.053 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.5858 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3572 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.0371 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.6023 -DE/DX = 0.0 ! ! A16 A(4,5,6) 110.1607 -DE/DX = 0.0 ! ! A17 A(4,5,12) 113.0135 -DE/DX = 0.0 ! ! A18 A(4,5,17) 104.0082 -DE/DX = 0.0 ! ! A19 A(6,5,12) 113.9786 -DE/DX = 0.0 ! ! A20 A(6,5,17) 104.827 -DE/DX = 0.0 ! ! A21 A(12,5,17) 110.0639 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1033 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.2218 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.6738 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.5599 -DE/DX = 0.0 ! ! A26 A(3,10,15) 123.3895 -DE/DX = 0.0 ! ! A27 A(7,10,15) 113.0467 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.6088 -DE/DX = 0.0 ! ! A29 A(4,11,16) 123.4199 -DE/DX = 0.0 ! ! A30 A(14,11,16) 112.9634 -DE/DX = 0.0 ! ! A31 A(5,17,18) 96.927 -DE/DX = 0.0 ! ! A32 A(5,17,19) 107.0628 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.2919 -DE/DX = 0.0 ! ! A34 A(2,18,17) 116.5669 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -53.1851 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 177.3815 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) 63.5608 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 128.2705 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -1.1628 -DE/DX = 0.0 ! ! D6 D(8,1,2,18) -114.9836 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 2.0768 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -178.3112 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -179.4962 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 0.1158 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 50.4319 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -129.7363 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -179.9216 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -0.0897 -DE/DX = 0.0 ! ! D15 D(18,2,3,4) -65.3042 -DE/DX = 0.0 ! ! D16 D(18,2,3,10) 114.5277 -DE/DX = 0.0 ! ! D17 D(1,2,18,17) -59.7463 -DE/DX = 0.0 ! ! D18 D(3,2,18,17) 57.2527 -DE/DX = 0.0 ! ! D19 D(9,2,18,17) 178.902 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -0.1529 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 179.1871 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) -179.9777 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -0.6376 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) -0.4675 -DE/DX = 0.0 ! ! D25 D(2,3,10,15) -179.7045 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) 179.3413 -DE/DX = 0.0 ! ! D27 D(4,3,10,15) 0.1042 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -49.9929 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -178.7708 -DE/DX = 0.0 ! ! D30 D(3,4,5,17) 61.8804 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) 130.6485 -DE/DX = 0.0 ! ! D32 D(11,4,5,12) 1.8706 -DE/DX = 0.0 ! ! D33 D(11,4,5,17) -117.4782 -DE/DX = 0.0 ! ! D34 D(3,4,11,14) -179.4353 -DE/DX = 0.0 ! ! D35 D(3,4,11,16) -0.5225 -DE/DX = 0.0 ! ! D36 D(5,4,11,14) -0.1598 -DE/DX = 0.0 ! ! D37 D(5,4,11,16) 178.7531 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 50.729 -DE/DX = 0.0 ! ! D39 D(4,5,6,13) -128.9097 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) 178.9797 -DE/DX = 0.0 ! ! D41 D(12,5,6,13) -0.6591 -DE/DX = 0.0 ! ! D42 D(17,5,6,1) -60.6129 -DE/DX = 0.0 ! ! D43 D(17,5,6,13) 119.7484 -DE/DX = 0.0 ! ! D44 D(4,5,17,18) -61.9433 -DE/DX = 0.0 ! ! D45 D(4,5,17,19) 52.8862 -DE/DX = 0.0 ! ! D46 D(6,5,17,18) 53.7462 -DE/DX = 0.0 ! ! D47 D(6,5,17,19) 168.5758 -DE/DX = 0.0 ! ! D48 D(12,5,17,18) 176.7189 -DE/DX = 0.0 ! ! D49 D(12,5,17,19) -68.4515 -DE/DX = 0.0 ! ! D50 D(5,17,18,2) 3.5616 -DE/DX = 0.0 ! ! D51 D(19,17,18,2) -107.8201 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427057 -0.041300 0.007150 2 6 0 -1.644053 0.691093 -1.300538 3 6 0 -2.395910 1.989222 -1.017028 4 6 0 -1.767040 2.780119 0.070313 5 6 0 -0.538855 2.106566 0.633944 6 6 0 -0.841765 0.684671 0.973127 7 1 0 -3.914031 1.739146 -2.491080 8 1 0 -1.721244 -1.077172 0.082366 9 1 0 -2.085672 0.074847 -2.109108 10 6 0 -3.489144 2.336660 -1.696652 11 6 0 -2.206148 3.961455 0.511520 12 1 0 -0.074451 2.675655 1.458795 13 1 0 -0.585803 0.320024 1.960301 14 1 0 -1.724894 4.521761 1.299311 15 1 0 -4.035856 3.252980 -1.517017 16 1 0 -3.071815 4.464415 0.104673 17 16 0 0.639025 2.011972 -0.827209 18 8 0 -0.336238 1.025454 -1.813546 19 8 0 0.752318 3.357186 -1.372374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514442 0.000000 3 C 2.471970 1.526698 0.000000 4 C 2.842531 2.501677 1.484353 0.000000 5 C 2.407302 2.639554 2.487595 1.509898 0.000000 6 C 1.342651 2.411070 2.842171 2.462135 1.492844 7 H 3.949201 2.769225 2.130742 3.500562 4.614389 8 H 1.079460 2.246139 3.326652 3.857581 3.440707 9 H 2.219418 1.108410 2.225695 3.488538 3.747647 10 C 3.579084 2.503829 1.333328 2.506884 3.766806 11 C 4.108944 3.780843 2.502432 1.335303 2.497092 12 H 3.364321 3.743802 3.462666 2.191723 1.104496 13 H 2.157095 3.448282 3.863572 3.319554 2.225569 14 H 4.751833 4.630310 3.497062 2.132025 2.771745 15 H 4.470033 3.511531 2.129906 2.809047 4.262618 16 H 4.797521 4.272129 2.800293 2.130838 3.500781 17 S 3.029980 2.679778 3.040950 2.680437 1.879180 18 O 2.375455 1.444076 2.409468 2.945330 2.683293 19 O 4.266435 3.585500 3.450932 2.959986 2.693788 6 7 8 9 10 6 C 0.000000 7 H 4.748839 0.000000 8 H 2.161256 4.400294 0.000000 9 H 3.379255 2.501738 2.502502 0.000000 10 C 4.106751 1.081050 4.236110 2.693632 0.000000 11 C 3.579376 4.107448 5.080065 4.689128 3.026889 12 H 2.188300 5.587570 4.323215 4.851715 4.661748 13 H 1.083050 5.736358 2.601542 4.343939 5.086208 14 H 3.950895 5.186746 5.729661 5.614493 4.106463 15 H 4.795753 1.804254 5.163881 3.775489 1.082037 16 H 4.473678 3.856728 5.703834 5.014141 2.818914 17 S 2.682475 4.855226 3.992619 3.580459 4.231209 18 O 2.852584 3.710662 3.151787 2.012841 3.416686 19 O 3.896769 5.064027 5.281885 4.401217 4.374543 11 12 13 14 15 11 C 0.000000 12 H 2.663596 0.000000 13 H 4.240814 2.462110 0.000000 14 H 1.079891 2.481432 4.403297 0.000000 15 H 2.822185 4.988135 5.709364 3.857727 0.000000 16 H 1.080681 3.743995 5.176831 1.801290 2.242059 17 S 3.699687 2.485022 3.483260 4.050832 4.885739 18 O 4.185999 3.674222 3.847315 4.882868 4.328623 19 O 3.559033 3.027135 4.703365 3.825012 4.791491 16 17 18 19 16 H 0.000000 17 S 4.544580 0.000000 18 O 4.794726 1.702121 0.000000 19 O 4.246365 1.455899 2.610854 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139930 -1.911076 0.862439 2 6 0 -0.460054 -1.404168 -0.528279 3 6 0 -1.376161 -0.188739 -0.408750 4 6 0 -0.851663 0.822315 0.543079 5 6 0 0.458463 0.401048 1.164284 6 6 0 0.349299 -0.986473 1.704149 7 1 0 -2.856180 -0.839623 -1.796538 8 1 0 -0.293324 -2.955642 1.087353 9 1 0 -0.820553 -2.180199 -1.232827 10 6 0 -2.509857 -0.086149 -1.102993 11 6 0 -1.441349 1.986165 0.827257 12 1 0 0.847910 1.136064 1.890916 13 1 0 0.657264 -1.172342 2.725720 14 1 0 -1.034252 2.709566 1.518000 15 1 0 -3.172487 0.766827 -1.038515 16 1 0 -2.368578 2.309436 0.376023 17 16 0 1.629862 0.257296 -0.298068 18 8 0 0.788656 -0.976893 -1.114381 19 8 0 1.560082 1.515849 -1.026639 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572306 1.1202321 0.9691442 ********************************************************************** 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 -- -1.17310 -1.11267 -1.03892 -1.01203 -0.98349 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78178 -0.71129 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46709 -0.45290 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39724 -0.38788 -0.36009 -0.32186 Alpha virt. eigenvalues -- -0.00886 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11376 0.11654 0.12698 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20385 0.20428 0.20695 0.20981 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22385 0.22818 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250187 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843444 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047104 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.912326 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.414638 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095661 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843084 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835804 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851074 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.311797 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360076 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821081 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850331 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839187 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839296 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837232 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822558 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572387 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.652733 Mulliken charges: 1 1 C -0.250187 2 C 0.156556 3 C -0.047104 4 C 0.087674 5 C -0.414638 6 C -0.095661 7 H 0.156916 8 H 0.164196 9 H 0.148926 10 C -0.311797 11 C -0.360076 12 H 0.178919 13 H 0.149669 14 H 0.160813 15 H 0.160704 16 H 0.162768 17 S 1.177442 18 O -0.572387 19 O -0.652733 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085991 2 C 0.305482 3 C -0.047104 4 C 0.087674 5 C -0.235719 6 C 0.054008 10 C 0.005824 11 C -0.036494 17 S 1.177442 18 O -0.572387 19 O -0.652733 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7564 Y= -1.5135 Z= 3.5021 Tot= 3.8894 N-N= 3.528281663207D+02 E-N=-6.337282821354D+02 KE=-3.453673409831D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RPM6|ZDO|C8H8O2S1|CP2215|21-Mar-20 18|0||# opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,-1.4270571896,-0.0413000407,0.00 71503548|C,-1.6440531716,0.6910925135,-1.3005375848|C,-2.3959095451,1. 9892224324,-1.017027596|C,-1.7670399074,2.7801188535,0.0703133952|C,-0 .5388551701,2.106565797,0.6339443105|C,-0.8417649987,0.6846711706,0.97 31266932|H,-3.9140310893,1.7391464391,-2.4910803455|H,-1.7212439549,-1 .0771715221,0.0823662367|H,-2.0856715599,0.0748473437,-2.1091084521|C, -3.4891443406,2.336660301,-1.6966519276|C,-2.2061482339,3.9614549945,0 .5115195649|H,-0.0744512168,2.6756545526,1.4587948068|H,-0.5858034611, 0.3200242119,1.9603009272|H,-1.724894258,4.5217609865,1.299311384|H,-4 .0358563619,3.2529799909,-1.5170167223|H,-3.0718151002,4.4644147586,0. 1046734891|S,0.6390246489,2.0119724843,-0.8272088184|O,-0.3362381175,1 .0254544199,-1.8135456834|O,0.7523176277,3.3571863428,-1.3723740324||V ersion=EM64W-G09RevD.01|State=1-A|HF=-0.0323589|RMSD=6.663e-009|RMSF=3 .297e-006|Dipole=-0.4064983,-0.7353893,1.278872|PG=C01 [X(C8H8O2S1)]|| @ THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 15:03:13 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Alt. Exo\CP2215_SO2_altexo_optimisedproduct.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4270571896,-0.0413000407,0.0071503548 C,0,-1.6440531716,0.6910925135,-1.3005375848 C,0,-2.3959095451,1.9892224324,-1.017027596 C,0,-1.7670399074,2.7801188535,0.0703133952 C,0,-0.5388551701,2.106565797,0.6339443105 C,0,-0.8417649987,0.6846711706,0.9731266932 H,0,-3.9140310893,1.7391464391,-2.4910803455 H,0,-1.7212439549,-1.0771715221,0.0823662367 H,0,-2.0856715599,0.0748473437,-2.1091084521 C,0,-3.4891443406,2.336660301,-1.6966519276 C,0,-2.2061482339,3.9614549945,0.5115195649 H,0,-0.0744512168,2.6756545526,1.4587948068 H,0,-0.5858034611,0.3200242119,1.9603009272 H,0,-1.724894258,4.5217609865,1.299311384 H,0,-4.0358563619,3.2529799909,-1.5170167223 H,0,-3.0718151002,4.4644147586,0.1046734891 S,0,0.6390246489,2.0119724843,-0.8272088184 O,0,-0.3362381175,1.0254544199,-1.8135456834 O,0,0.7523176277,3.3571863428,-1.3723740324 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3427 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0795 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5267 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.1084 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.4441 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4844 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3333 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5099 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3353 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4928 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.1045 calculate D2E/DX2 analytically ! ! R13 R(5,17) 1.8792 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.083 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.081 calculate D2E/DX2 analytically ! ! R16 R(10,15) 1.082 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0799 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.0807 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.7021 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4559 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.9741 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.0252 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 125.9825 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.7487 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 114.7155 calculate D2E/DX2 analytically ! ! A6 A(1,2,18) 106.7957 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 114.3298 calculate D2E/DX2 analytically ! ! A8 A(3,2,18) 108.3667 calculate D2E/DX2 analytically ! ! A9 A(9,2,18) 103.3212 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.361 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.053 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 125.5858 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.3572 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 125.0371 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.6023 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 110.1607 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 113.0135 calculate D2E/DX2 analytically ! ! A18 A(4,5,17) 104.0082 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 113.9786 calculate D2E/DX2 analytically ! ! A20 A(6,5,17) 104.827 calculate D2E/DX2 analytically ! ! A21 A(12,5,17) 110.0639 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 116.1033 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 125.2218 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 118.6738 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.5599 calculate D2E/DX2 analytically ! ! A26 A(3,10,15) 123.3895 calculate D2E/DX2 analytically ! ! A27 A(7,10,15) 113.0467 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.6088 calculate D2E/DX2 analytically ! ! A29 A(4,11,16) 123.4199 calculate D2E/DX2 analytically ! ! A30 A(14,11,16) 112.9634 calculate D2E/DX2 analytically ! ! A31 A(5,17,18) 96.927 calculate D2E/DX2 analytically ! ! A32 A(5,17,19) 107.0628 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.2919 calculate D2E/DX2 analytically ! ! A34 A(2,18,17) 116.5669 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -53.1851 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 177.3815 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,18) 63.5608 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 128.2705 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -1.1628 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,18) -114.9836 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 2.0768 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -178.3112 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -179.4962 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) 0.1158 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 50.4319 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -129.7363 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -179.9216 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -0.0897 calculate D2E/DX2 analytically ! ! D15 D(18,2,3,4) -65.3042 calculate D2E/DX2 analytically ! ! D16 D(18,2,3,10) 114.5277 calculate D2E/DX2 analytically ! ! D17 D(1,2,18,17) -59.7463 calculate D2E/DX2 analytically ! ! D18 D(3,2,18,17) 57.2527 calculate D2E/DX2 analytically ! ! D19 D(9,2,18,17) 178.902 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -0.1529 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 179.1871 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) -179.9777 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) -0.6376 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) -0.4675 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,15) -179.7045 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) 179.3413 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,15) 0.1042 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -49.9929 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -178.7708 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,17) 61.8804 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,6) 130.6485 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,12) 1.8706 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,17) -117.4782 calculate D2E/DX2 analytically ! ! D34 D(3,4,11,14) -179.4353 calculate D2E/DX2 analytically ! ! D35 D(3,4,11,16) -0.5225 calculate D2E/DX2 analytically ! ! D36 D(5,4,11,14) -0.1598 calculate D2E/DX2 analytically ! ! D37 D(5,4,11,16) 178.7531 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) 50.729 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,13) -128.9097 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,1) 178.9797 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,13) -0.6591 calculate D2E/DX2 analytically ! ! D42 D(17,5,6,1) -60.6129 calculate D2E/DX2 analytically ! ! D43 D(17,5,6,13) 119.7484 calculate D2E/DX2 analytically ! ! D44 D(4,5,17,18) -61.9433 calculate D2E/DX2 analytically ! ! D45 D(4,5,17,19) 52.8862 calculate D2E/DX2 analytically ! ! D46 D(6,5,17,18) 53.7462 calculate D2E/DX2 analytically ! ! D47 D(6,5,17,19) 168.5758 calculate D2E/DX2 analytically ! ! D48 D(12,5,17,18) 176.7189 calculate D2E/DX2 analytically ! ! D49 D(12,5,17,19) -68.4515 calculate D2E/DX2 analytically ! ! D50 D(5,17,18,2) 3.5616 calculate D2E/DX2 analytically ! ! D51 D(19,17,18,2) -107.8201 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 -1.427057 -0.041300 0.007150 2 6 0 -1.644053 0.691093 -1.300538 3 6 0 -2.395910 1.989222 -1.017028 4 6 0 -1.767040 2.780119 0.070313 5 6 0 -0.538855 2.106566 0.633944 6 6 0 -0.841765 0.684671 0.973127 7 1 0 -3.914031 1.739146 -2.491080 8 1 0 -1.721244 -1.077172 0.082366 9 1 0 -2.085672 0.074847 -2.109108 10 6 0 -3.489144 2.336660 -1.696652 11 6 0 -2.206148 3.961455 0.511520 12 1 0 -0.074451 2.675655 1.458795 13 1 0 -0.585803 0.320024 1.960301 14 1 0 -1.724894 4.521761 1.299311 15 1 0 -4.035856 3.252980 -1.517017 16 1 0 -3.071815 4.464415 0.104673 17 16 0 0.639025 2.011972 -0.827209 18 8 0 -0.336238 1.025454 -1.813546 19 8 0 0.752318 3.357186 -1.372374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514442 0.000000 3 C 2.471970 1.526698 0.000000 4 C 2.842531 2.501677 1.484353 0.000000 5 C 2.407302 2.639554 2.487595 1.509898 0.000000 6 C 1.342651 2.411070 2.842171 2.462135 1.492844 7 H 3.949201 2.769225 2.130742 3.500562 4.614389 8 H 1.079460 2.246139 3.326652 3.857581 3.440707 9 H 2.219418 1.108410 2.225695 3.488538 3.747647 10 C 3.579084 2.503829 1.333328 2.506884 3.766806 11 C 4.108944 3.780843 2.502432 1.335303 2.497092 12 H 3.364321 3.743802 3.462666 2.191723 1.104496 13 H 2.157095 3.448282 3.863572 3.319554 2.225569 14 H 4.751833 4.630310 3.497062 2.132025 2.771745 15 H 4.470033 3.511531 2.129906 2.809047 4.262618 16 H 4.797521 4.272129 2.800293 2.130838 3.500781 17 S 3.029980 2.679778 3.040950 2.680437 1.879180 18 O 2.375455 1.444076 2.409468 2.945330 2.683293 19 O 4.266435 3.585500 3.450932 2.959986 2.693788 6 7 8 9 10 6 C 0.000000 7 H 4.748839 0.000000 8 H 2.161256 4.400294 0.000000 9 H 3.379255 2.501738 2.502502 0.000000 10 C 4.106751 1.081050 4.236110 2.693632 0.000000 11 C 3.579376 4.107448 5.080065 4.689128 3.026889 12 H 2.188300 5.587570 4.323215 4.851715 4.661748 13 H 1.083050 5.736358 2.601542 4.343939 5.086208 14 H 3.950895 5.186746 5.729661 5.614493 4.106463 15 H 4.795753 1.804254 5.163881 3.775489 1.082037 16 H 4.473678 3.856728 5.703834 5.014141 2.818914 17 S 2.682475 4.855226 3.992619 3.580459 4.231209 18 O 2.852584 3.710662 3.151787 2.012841 3.416686 19 O 3.896769 5.064027 5.281885 4.401217 4.374543 11 12 13 14 15 11 C 0.000000 12 H 2.663596 0.000000 13 H 4.240814 2.462110 0.000000 14 H 1.079891 2.481432 4.403297 0.000000 15 H 2.822185 4.988135 5.709364 3.857727 0.000000 16 H 1.080681 3.743995 5.176831 1.801290 2.242059 17 S 3.699687 2.485022 3.483260 4.050832 4.885739 18 O 4.185999 3.674222 3.847315 4.882868 4.328623 19 O 3.559033 3.027135 4.703365 3.825012 4.791491 16 17 18 19 16 H 0.000000 17 S 4.544580 0.000000 18 O 4.794726 1.702121 0.000000 19 O 4.246365 1.455899 2.610854 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139930 -1.911076 0.862439 2 6 0 -0.460054 -1.404168 -0.528279 3 6 0 -1.376161 -0.188739 -0.408750 4 6 0 -0.851663 0.822315 0.543079 5 6 0 0.458463 0.401048 1.164284 6 6 0 0.349299 -0.986473 1.704149 7 1 0 -2.856180 -0.839623 -1.796538 8 1 0 -0.293324 -2.955642 1.087353 9 1 0 -0.820553 -2.180199 -1.232827 10 6 0 -2.509857 -0.086149 -1.102993 11 6 0 -1.441349 1.986165 0.827257 12 1 0 0.847910 1.136064 1.890916 13 1 0 0.657264 -1.172342 2.725720 14 1 0 -1.034252 2.709566 1.518000 15 1 0 -3.172487 0.766827 -1.038515 16 1 0 -2.368578 2.309436 0.376023 17 16 0 1.629862 0.257296 -0.298068 18 8 0 0.788656 -0.976893 -1.114381 19 8 0 1.560082 1.515849 -1.026639 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572306 1.1202321 0.9691442 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 352.8281663207 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Alt. Exo\CP2215_SO2_altexo_optimisedproduct.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) = -0.323588828645E-01 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 0.9991 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=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=4.00D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=5.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 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 -- -1.17310 -1.11267 -1.03892 -1.01203 -0.98349 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78178 -0.71129 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46709 -0.45290 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39724 -0.38788 -0.36009 -0.32186 Alpha virt. eigenvalues -- -0.00886 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11376 0.11654 0.12698 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20385 0.20428 0.20695 0.20981 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22385 0.22818 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250187 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843444 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047104 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.912326 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.414638 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095661 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843084 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835804 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851074 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.311797 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360076 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821081 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850331 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839187 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839296 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837232 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822558 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572387 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.652733 Mulliken charges: 1 1 C -0.250187 2 C 0.156556 3 C -0.047104 4 C 0.087674 5 C -0.414638 6 C -0.095661 7 H 0.156916 8 H 0.164196 9 H 0.148926 10 C -0.311797 11 C -0.360076 12 H 0.178919 13 H 0.149669 14 H 0.160813 15 H 0.160704 16 H 0.162768 17 S 1.177442 18 O -0.572387 19 O -0.652733 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085991 2 C 0.305482 3 C -0.047104 4 C 0.087674 5 C -0.235719 6 C 0.054008 10 C 0.005824 11 C -0.036494 17 S 1.177442 18 O -0.572387 19 O -0.652733 APT charges: 1 1 C -0.365497 2 C 0.368538 3 C -0.046766 4 C 0.177720 5 C -0.547207 6 C -0.051611 7 H 0.202104 8 H 0.202670 9 H 0.104682 10 C -0.393384 11 C -0.468734 12 H 0.170814 13 H 0.173207 14 H 0.205937 15 H 0.170113 16 H 0.175462 17 S 1.409556 18 O -0.772925 19 O -0.714673 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.162827 2 C 0.473220 3 C -0.046766 4 C 0.177720 5 C -0.376392 6 C 0.121596 10 C -0.021167 11 C -0.087335 17 S 1.409556 18 O -0.772925 19 O -0.714673 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7564 Y= -1.5135 Z= 3.5021 Tot= 3.8894 N-N= 3.528281663207D+02 E-N=-6.337282821564D+02 KE=-3.453673410119D+01 Exact polarizability: 89.176 7.491 110.079 9.830 12.789 79.801 Approx polarizability: 63.267 7.829 92.948 10.002 9.842 63.868 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 --- -1.0528 -0.6516 -0.1121 0.1846 0.4412 0.4795 Low frequencies --- 55.6886 111.1372 177.5363 Diagonal vibrational polarizability: 31.2359681 11.5885203 24.4066140 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 -- 55.6886 111.1372 177.5363 Red. masses -- 4.0859 6.3256 5.3448 Frc consts -- 0.0075 0.0460 0.0993 IR Inten -- 0.3184 4.3205 4.9809 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.08 -0.04 -0.09 -0.01 0.16 -0.04 0.08 2 6 0.01 0.02 -0.06 0.02 -0.03 0.00 -0.08 -0.08 0.13 3 6 -0.06 -0.04 0.03 0.07 0.00 0.00 -0.06 -0.07 0.08 4 6 0.01 0.01 -0.06 0.10 -0.01 0.00 -0.03 -0.05 0.03 5 6 -0.04 -0.02 0.00 0.02 -0.11 0.09 -0.01 -0.01 0.02 6 6 -0.03 -0.04 -0.04 -0.02 -0.13 0.02 0.16 0.00 0.04 7 1 -0.24 -0.21 0.30 0.07 0.08 -0.04 0.16 0.08 -0.23 8 1 0.04 -0.04 -0.11 -0.07 -0.09 -0.04 0.31 -0.06 0.10 9 1 0.04 0.03 -0.10 0.03 0.01 -0.04 -0.11 -0.14 0.21 10 6 -0.19 -0.16 0.23 0.09 0.06 -0.02 0.11 0.06 -0.18 11 6 0.11 0.10 -0.23 0.27 0.12 -0.18 0.05 0.03 -0.13 12 1 -0.07 -0.04 0.04 0.03 -0.16 0.14 0.00 0.04 -0.04 13 1 -0.06 -0.06 -0.03 -0.04 -0.17 0.02 0.30 0.02 0.00 14 1 0.16 0.15 -0.30 0.33 0.13 -0.22 0.11 0.10 -0.24 15 1 -0.26 -0.23 0.33 0.12 0.09 -0.02 0.21 0.15 -0.36 16 1 0.16 0.14 -0.30 0.37 0.24 -0.31 0.07 0.03 -0.17 17 16 0.02 0.00 0.05 -0.05 0.07 0.00 -0.09 -0.04 -0.06 18 8 -0.02 0.09 -0.05 0.08 -0.07 0.09 -0.22 0.07 -0.09 19 8 0.12 0.05 0.12 -0.41 0.07 0.02 0.09 0.12 0.21 4 5 6 A A A Frequencies -- 226.4167 293.3130 302.7426 Red. masses -- 7.0806 6.4204 3.2785 Frc consts -- 0.2139 0.3254 0.1770 IR Inten -- 14.5845 5.3014 5.4970 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.06 -0.10 0.20 0.10 -0.07 -0.02 -0.05 0.00 2 6 0.02 0.04 -0.02 0.06 0.05 -0.07 -0.05 -0.03 0.01 3 6 -0.04 0.00 0.08 0.10 0.08 -0.04 -0.03 -0.03 -0.01 4 6 -0.09 0.00 0.11 0.03 0.10 -0.04 0.00 -0.05 0.00 5 6 -0.11 0.01 0.13 0.00 0.10 0.00 0.00 -0.01 -0.01 6 6 0.10 -0.08 -0.02 0.02 0.12 0.01 0.13 -0.06 -0.07 7 1 0.10 0.15 -0.14 -0.14 0.16 0.15 -0.27 0.37 0.03 8 1 0.46 -0.13 -0.23 0.40 0.06 -0.11 -0.01 -0.05 0.01 9 1 -0.01 0.07 -0.04 -0.07 0.02 0.03 -0.01 -0.01 -0.03 10 6 0.04 0.09 -0.04 0.00 0.12 0.12 -0.06 0.22 0.09 11 6 -0.01 0.08 -0.09 -0.18 0.01 -0.07 -0.13 -0.08 -0.15 12 1 -0.17 -0.03 0.20 0.05 0.16 -0.08 -0.05 -0.02 0.03 13 1 0.21 -0.15 -0.07 -0.03 0.12 0.03 0.32 -0.10 -0.14 14 1 -0.02 0.13 -0.13 -0.38 0.08 -0.04 -0.28 0.04 -0.20 15 1 0.05 0.10 -0.03 0.04 0.15 0.26 0.10 0.35 0.25 16 1 0.06 0.11 -0.21 -0.20 -0.16 -0.16 -0.14 -0.24 -0.26 17 16 -0.04 0.02 0.19 0.02 -0.19 0.03 0.01 0.05 -0.01 18 8 -0.07 0.15 -0.07 0.04 -0.08 -0.17 0.06 -0.09 0.15 19 8 -0.01 -0.27 -0.31 -0.24 -0.09 0.22 0.07 0.05 -0.01 7 8 9 A A A Frequencies -- 345.4367 363.7080 392.4453 Red. masses -- 3.5131 6.8686 2.6572 Frc consts -- 0.2470 0.5353 0.2411 IR Inten -- 0.8983 35.0401 2.5088 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.05 -0.16 0.11 0.10 -0.13 0.00 -0.02 2 6 -0.09 0.06 -0.01 -0.05 0.03 0.03 -0.03 0.08 0.00 3 6 -0.09 0.08 -0.07 -0.11 -0.06 -0.06 0.05 0.11 0.10 4 6 -0.07 0.05 -0.05 0.11 -0.13 -0.11 0.05 0.08 0.13 5 6 -0.04 0.04 -0.06 0.17 -0.01 -0.06 0.06 -0.02 0.06 6 6 0.23 0.00 -0.13 0.13 0.02 0.02 0.06 -0.08 -0.05 7 1 0.02 -0.21 -0.05 -0.17 0.01 -0.03 0.35 -0.25 0.01 8 1 0.13 0.01 -0.07 -0.51 0.18 0.21 -0.30 0.02 -0.03 9 1 -0.09 0.07 -0.02 0.11 -0.05 0.03 -0.09 0.14 -0.04 10 6 -0.09 -0.10 -0.10 -0.10 0.02 -0.08 0.10 -0.12 0.00 11 6 0.05 0.08 0.09 0.02 -0.19 -0.07 -0.14 0.05 -0.08 12 1 -0.11 0.07 -0.04 0.03 0.06 -0.04 0.13 -0.10 0.09 13 1 0.60 -0.06 -0.26 0.20 0.02 -0.01 0.18 -0.18 -0.10 14 1 0.19 -0.03 0.14 0.01 -0.11 -0.15 -0.37 0.22 -0.13 15 1 -0.20 -0.18 -0.20 0.00 0.10 -0.14 -0.10 -0.27 -0.14 16 1 0.06 0.24 0.19 -0.06 -0.32 0.00 -0.13 -0.20 -0.27 17 16 0.01 -0.03 0.05 0.19 -0.01 0.10 0.02 -0.02 -0.03 18 8 0.04 -0.10 0.13 -0.16 0.26 -0.04 -0.02 0.01 0.00 19 8 -0.04 -0.02 0.07 -0.19 -0.07 0.02 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 445.4443 470.6340 512.2481 Red. masses -- 3.3245 2.9840 3.6142 Frc consts -- 0.3887 0.3894 0.5588 IR Inten -- 12.1950 7.9504 10.0267 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 -0.11 0.17 0.02 0.09 0.08 0.03 2 6 0.01 0.04 0.00 0.07 0.02 -0.10 -0.01 0.16 0.05 3 6 -0.15 -0.08 0.17 0.01 -0.05 -0.01 -0.08 0.11 -0.12 4 6 -0.15 -0.05 0.14 -0.08 -0.13 0.12 -0.02 -0.09 0.05 5 6 -0.02 0.00 -0.08 0.01 0.05 0.05 -0.04 -0.10 0.14 6 6 -0.09 0.03 -0.02 0.12 0.05 0.02 0.00 -0.05 0.21 7 1 0.23 0.23 -0.39 0.19 0.27 -0.36 -0.02 0.01 -0.14 8 1 0.11 -0.04 -0.07 -0.44 0.24 0.13 0.24 0.01 -0.19 9 1 0.05 0.09 -0.08 0.07 -0.05 -0.03 0.02 0.10 0.08 10 6 -0.01 0.03 -0.05 0.00 0.01 0.00 -0.14 0.00 -0.07 11 6 -0.01 0.07 -0.01 0.06 -0.03 -0.02 0.01 -0.05 -0.03 12 1 0.04 0.02 -0.13 0.01 0.11 -0.02 -0.01 -0.04 0.04 13 1 -0.24 0.09 0.03 0.20 -0.02 -0.02 -0.02 -0.13 0.20 14 1 0.28 0.29 -0.42 0.18 0.01 -0.13 -0.24 -0.22 0.28 15 1 -0.12 -0.06 0.09 -0.18 -0.16 0.40 -0.31 -0.14 0.04 16 1 -0.18 -0.05 0.24 0.09 0.04 -0.03 0.28 0.13 -0.45 17 16 0.13 -0.03 -0.05 -0.09 -0.01 0.02 0.04 -0.03 -0.10 18 8 0.07 0.00 0.05 0.08 -0.06 -0.11 0.05 0.03 0.04 19 8 -0.05 0.01 0.02 0.03 -0.01 0.01 0.01 0.01 -0.02 13 14 15 A A A Frequencies -- 562.0230 614.5592 618.2640 Red. masses -- 2.7394 1.8407 1.2964 Frc consts -- 0.5098 0.4096 0.2920 IR Inten -- 9.0226 6.2756 5.1150 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 -0.11 0.00 0.03 -0.07 -0.02 0.06 -0.02 2 6 -0.10 0.04 -0.06 -0.06 -0.06 -0.05 0.02 0.03 -0.03 3 6 -0.05 0.03 0.02 -0.01 -0.07 0.07 -0.05 -0.03 0.04 4 6 0.15 -0.05 0.00 0.00 -0.05 0.06 -0.03 -0.03 0.05 5 6 0.14 0.06 0.07 0.04 0.10 0.02 -0.02 0.00 0.04 6 6 -0.06 0.06 0.00 -0.04 0.09 -0.10 0.02 0.00 0.02 7 1 0.12 -0.08 -0.07 0.03 -0.01 0.01 -0.34 -0.29 0.47 8 1 0.32 0.02 -0.19 0.08 0.04 0.01 -0.10 0.07 -0.03 9 1 -0.13 0.06 -0.07 -0.01 -0.02 -0.12 0.05 0.04 -0.05 10 6 -0.03 -0.02 -0.04 0.04 -0.01 0.01 -0.01 0.00 -0.01 11 6 0.06 -0.12 -0.03 0.03 -0.03 0.00 0.01 0.00 0.00 12 1 0.14 0.04 0.08 0.06 0.10 0.00 0.00 0.02 0.02 13 1 -0.24 -0.02 0.04 -0.12 0.05 -0.08 0.02 -0.05 0.01 14 1 0.16 0.16 -0.39 -0.28 -0.29 0.45 0.07 0.05 -0.10 15 1 -0.14 -0.11 -0.10 0.09 0.03 -0.05 0.34 0.32 -0.54 16 1 -0.21 -0.48 0.25 0.38 0.27 -0.52 -0.02 -0.02 0.04 17 16 -0.07 0.01 0.02 0.02 -0.01 -0.01 0.00 -0.01 -0.01 18 8 -0.02 -0.05 0.09 -0.03 0.02 0.07 0.06 -0.01 -0.03 19 8 0.02 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 630.4545 698.0041 751.2952 Red. masses -- 6.4465 3.5329 4.7992 Frc consts -- 1.5097 1.0141 1.5960 IR Inten -- 59.7852 47.3878 3.1267 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 -0.06 0.05 -0.03 -0.03 0.05 -0.02 2 6 -0.07 0.00 0.00 -0.09 -0.11 -0.04 0.04 0.02 -0.01 3 6 -0.09 0.06 0.04 0.10 -0.03 -0.09 -0.21 -0.17 0.27 4 6 0.00 -0.02 0.07 -0.03 -0.02 -0.01 0.18 0.17 -0.28 5 6 0.07 -0.04 -0.06 -0.15 0.10 0.28 -0.05 0.01 0.15 6 6 -0.02 -0.02 0.05 -0.04 0.03 0.00 0.01 -0.04 0.06 7 1 0.05 -0.09 0.01 -0.04 0.03 0.02 0.20 0.22 -0.37 8 1 0.07 -0.02 -0.01 0.27 -0.01 -0.04 -0.13 0.05 -0.06 9 1 -0.47 -0.05 0.25 -0.09 -0.15 0.01 0.08 0.05 -0.06 10 6 -0.06 0.01 -0.04 0.05 -0.03 0.03 -0.02 0.01 -0.04 11 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.02 12 1 0.04 -0.06 0.01 -0.30 0.07 0.34 -0.16 -0.04 0.23 13 1 -0.25 0.07 0.13 0.34 -0.26 -0.16 0.25 -0.22 -0.05 14 1 -0.24 -0.05 0.17 0.28 0.06 -0.20 -0.21 -0.19 0.34 15 1 -0.12 -0.03 -0.22 0.07 -0.02 0.18 -0.02 0.01 -0.02 16 1 0.16 0.04 -0.33 -0.14 -0.01 0.32 -0.03 0.02 0.07 17 16 0.12 0.15 0.12 0.12 0.01 -0.05 -0.01 -0.01 -0.02 18 8 -0.10 -0.37 -0.26 -0.09 -0.04 -0.03 0.09 -0.03 -0.07 19 8 0.00 0.09 -0.03 -0.01 0.03 -0.02 0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 821.3154 837.5902 864.4465 Red. masses -- 2.3189 3.9195 1.8652 Frc consts -- 0.9216 1.6201 0.8212 IR Inten -- 14.0390 3.1106 15.1163 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.10 0.00 0.09 0.20 -0.12 -0.07 0.03 0.03 2 6 0.05 -0.10 0.00 -0.08 -0.07 -0.16 -0.01 -0.11 -0.05 3 6 -0.06 0.00 -0.09 0.05 -0.08 0.00 -0.03 -0.06 -0.05 4 6 0.02 0.06 0.05 -0.06 0.08 -0.05 0.02 0.07 0.07 5 6 0.07 0.08 0.14 0.03 -0.14 -0.06 0.09 -0.04 -0.03 6 6 0.07 -0.01 -0.07 0.13 -0.09 0.18 -0.05 0.00 0.06 7 1 -0.20 0.07 -0.10 -0.09 0.09 -0.03 -0.24 0.10 -0.09 8 1 -0.51 0.06 0.33 -0.35 0.25 -0.12 0.51 -0.08 -0.08 9 1 0.12 -0.14 0.01 -0.05 -0.12 -0.12 0.19 -0.18 -0.05 10 6 -0.12 0.00 -0.08 0.07 -0.05 0.02 -0.05 -0.03 -0.06 11 6 -0.02 0.08 0.04 -0.08 0.10 0.00 0.00 0.09 0.05 12 1 0.06 -0.03 0.23 0.04 -0.08 -0.12 0.33 -0.07 -0.11 13 1 -0.52 0.03 0.12 -0.42 -0.13 0.32 0.41 -0.12 -0.10 14 1 -0.13 0.20 -0.02 0.02 0.01 0.05 -0.27 0.27 0.00 15 1 -0.12 0.00 -0.01 0.22 0.07 0.18 0.06 0.06 0.07 16 1 -0.05 -0.03 -0.01 -0.08 0.24 0.14 -0.02 -0.13 -0.12 17 16 0.00 -0.01 -0.02 0.02 0.01 0.00 -0.01 0.01 0.01 18 8 0.00 0.00 0.00 -0.11 -0.02 0.12 0.03 0.03 -0.02 19 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 932.0437 948.8151 966.8567 Red. masses -- 1.7886 1.5847 1.5876 Frc consts -- 0.9154 0.8406 0.8744 IR Inten -- 7.2850 9.8325 3.1997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 -0.06 -0.01 0.03 0.12 -0.04 -0.05 2 6 0.02 0.15 0.09 0.00 -0.05 -0.01 0.02 0.02 0.00 3 6 0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 0.01 -0.01 4 6 -0.02 0.00 0.00 -0.03 0.01 -0.01 -0.01 0.00 0.01 5 6 0.08 0.05 0.03 0.12 0.02 0.05 0.06 0.02 0.01 6 6 0.01 -0.02 -0.04 0.03 -0.03 0.01 -0.14 0.02 0.05 7 1 -0.47 0.26 -0.15 0.21 -0.13 0.07 -0.06 0.02 -0.01 8 1 0.13 -0.10 -0.26 0.30 -0.08 -0.03 -0.53 0.09 0.12 9 1 -0.11 0.15 0.11 0.09 -0.07 -0.03 -0.05 0.03 0.01 10 6 0.03 -0.12 -0.05 -0.02 0.06 0.02 -0.01 -0.01 -0.01 11 6 -0.03 0.00 -0.02 -0.11 0.00 -0.08 -0.04 -0.01 -0.03 12 1 0.12 -0.01 0.05 0.26 -0.02 -0.01 0.26 0.00 -0.09 13 1 -0.18 -0.05 0.01 -0.12 -0.10 0.05 0.63 -0.19 -0.23 14 1 0.11 -0.10 0.02 0.37 -0.33 0.06 0.14 -0.13 0.02 15 1 0.41 0.20 0.38 -0.21 -0.09 -0.19 0.02 0.01 0.03 16 1 -0.01 0.18 0.08 -0.05 0.52 0.26 -0.01 0.19 0.09 17 16 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 18 8 -0.02 -0.03 -0.01 0.03 0.01 -0.02 -0.03 -0.02 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 1029.6109 1035.8677 1041.9934 Red. masses -- 1.3841 3.1502 1.4140 Frc consts -- 0.8645 1.9916 0.9046 IR Inten -- 15.0117 67.2211 132.2039 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.05 0.00 0.01 0.01 -0.02 0.01 2 6 -0.03 -0.01 0.01 0.29 0.08 -0.07 -0.06 -0.01 -0.01 3 6 -0.01 0.00 0.02 -0.03 -0.06 0.01 -0.02 -0.01 0.04 4 6 0.03 0.03 -0.04 -0.02 0.00 -0.02 0.00 -0.01 0.01 5 6 0.01 -0.01 -0.01 0.04 0.06 -0.01 -0.01 -0.01 0.01 6 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 0.00 0.01 7 1 -0.10 -0.07 0.13 0.00 -0.26 0.33 -0.37 -0.26 0.45 8 1 -0.01 0.01 0.04 0.09 -0.11 -0.44 -0.01 0.01 0.12 9 1 -0.03 0.01 0.00 0.45 -0.13 0.01 -0.09 0.11 -0.11 10 6 0.03 0.02 -0.04 0.02 0.10 -0.04 0.08 0.05 -0.12 11 6 -0.09 -0.07 0.12 0.01 0.02 0.03 0.02 0.02 -0.04 12 1 -0.05 -0.04 0.06 -0.15 0.06 0.09 0.06 0.03 -0.06 13 1 0.01 0.00 0.00 0.09 -0.04 -0.03 -0.02 0.05 0.03 14 1 0.34 0.28 -0.50 -0.08 0.10 -0.02 -0.08 -0.11 0.15 15 1 -0.08 -0.08 0.15 -0.32 -0.20 0.06 -0.28 -0.27 0.52 16 1 0.34 0.30 -0.49 0.03 -0.05 -0.08 -0.10 -0.07 0.16 17 16 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 18 8 0.02 0.01 -0.01 -0.20 -0.08 0.08 0.04 0.01 -0.02 19 8 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1060.8910 1073.9941 1091.9046 Red. masses -- 2.0670 2.3468 1.9629 Frc consts -- 1.3707 1.5949 1.3789 IR Inten -- 9.5409 138.9732 118.5249 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 -0.10 0.01 -0.03 0.08 -0.01 -0.04 -0.01 2 6 0.01 -0.02 0.15 0.01 0.01 -0.12 -0.03 -0.02 0.02 3 6 0.00 -0.02 0.00 -0.01 0.03 0.02 0.01 -0.01 -0.01 4 6 -0.01 0.00 0.01 0.03 0.01 0.03 0.00 0.00 -0.03 5 6 0.01 -0.09 -0.03 0.02 -0.06 -0.02 -0.06 0.06 0.04 6 6 -0.03 0.04 -0.09 -0.01 0.04 0.01 0.03 -0.04 0.03 7 1 0.01 -0.08 0.10 -0.10 0.08 -0.08 0.05 -0.01 -0.01 8 1 0.00 0.13 -0.01 0.14 0.02 0.32 -0.11 -0.06 -0.20 9 1 0.02 -0.44 0.60 -0.10 0.26 -0.33 -0.11 0.02 0.03 10 6 0.01 0.03 -0.01 -0.01 -0.04 -0.01 0.00 0.01 0.01 11 6 0.00 0.01 -0.01 -0.03 -0.01 -0.02 0.01 -0.01 0.03 12 1 -0.05 -0.35 0.27 -0.23 -0.34 0.42 0.45 0.43 -0.64 13 1 -0.08 -0.27 -0.13 0.16 0.39 0.03 -0.11 -0.17 0.04 14 1 -0.02 -0.03 0.04 0.10 -0.09 0.00 0.01 0.08 -0.08 15 1 -0.10 -0.07 0.06 0.11 0.07 0.01 -0.02 -0.01 -0.03 16 1 -0.03 0.00 0.04 0.00 0.13 0.05 0.05 -0.06 -0.09 17 16 0.00 0.05 -0.02 0.00 0.09 -0.06 0.01 0.09 -0.04 18 8 0.03 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 19 8 0.00 -0.10 0.05 0.01 -0.17 0.10 0.00 -0.15 0.09 31 32 33 A A A Frequencies -- 1118.4708 1145.9416 1195.4845 Red. masses -- 1.7408 1.1682 1.4597 Frc consts -- 1.2831 0.9039 1.2291 IR Inten -- 52.2925 3.5680 6.0920 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.01 -0.02 0.02 0.01 0.00 -0.02 2 6 0.08 0.03 -0.01 -0.06 0.01 -0.03 -0.03 -0.01 0.01 3 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.03 0.12 0.05 4 6 0.05 0.02 0.00 0.05 0.01 0.04 0.09 0.02 0.07 5 6 -0.14 -0.10 0.06 -0.05 0.03 0.01 -0.04 0.00 -0.04 6 6 0.02 0.06 -0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 7 1 -0.04 0.03 -0.03 0.01 -0.01 0.01 -0.15 0.08 -0.05 8 1 0.17 0.10 0.39 -0.22 -0.09 -0.51 0.01 0.01 0.09 9 1 0.16 0.04 -0.08 0.12 -0.30 0.22 0.70 -0.30 -0.05 10 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 11 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 12 1 0.73 -0.29 -0.21 0.22 -0.21 0.10 -0.32 0.31 -0.18 13 1 -0.09 0.08 -0.03 0.12 0.62 0.08 -0.04 -0.10 0.00 14 1 0.12 -0.07 -0.03 0.06 -0.06 0.01 0.15 -0.14 0.01 15 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.12 0.06 0.12 16 1 0.00 -0.01 0.00 0.00 0.04 0.03 0.00 0.10 0.06 17 16 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 18 8 -0.06 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.01 19 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1198.6397 1225.3353 1258.0806 Red. masses -- 1.5009 2.2691 1.8265 Frc consts -- 1.2705 2.0073 1.7033 IR Inten -- 20.4733 13.9154 41.9272 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 0.03 -0.08 0.06 0.01 -0.01 0.06 2 6 -0.10 0.02 0.13 -0.13 0.21 -0.13 -0.01 -0.02 -0.05 3 6 0.03 -0.06 -0.05 0.02 -0.09 -0.02 -0.01 0.04 0.02 4 6 -0.04 -0.01 -0.03 -0.06 -0.01 -0.05 0.01 0.00 0.02 5 6 0.02 0.00 0.00 0.05 0.01 0.03 -0.08 0.19 -0.13 6 6 0.00 0.03 0.00 -0.01 -0.02 -0.01 0.02 -0.04 0.07 7 1 0.14 -0.07 0.03 0.23 -0.14 0.08 -0.06 0.03 -0.01 8 1 -0.11 0.01 -0.16 0.12 0.03 0.54 -0.01 -0.03 -0.02 9 1 0.61 0.29 -0.58 0.33 -0.45 0.35 -0.01 -0.05 0.01 10 6 0.01 0.02 0.02 0.03 0.02 0.03 0.00 -0.01 -0.01 11 6 0.01 0.02 0.02 0.02 0.02 0.02 0.02 -0.02 0.00 12 1 0.13 -0.22 0.16 0.06 0.02 -0.01 0.27 -0.47 0.34 13 1 -0.03 -0.02 0.00 -0.04 -0.13 -0.01 -0.14 -0.61 0.00 14 1 -0.07 0.07 -0.01 -0.13 0.12 -0.01 0.17 -0.16 0.04 15 1 -0.03 -0.02 -0.01 0.10 0.05 0.05 0.02 0.01 0.01 16 1 0.00 -0.05 -0.02 0.00 -0.02 -0.02 0.02 -0.21 -0.13 17 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 -0.04 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 19 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.3898 1312.7009 1330.4690 Red. masses -- 2.2512 2.4334 1.1568 Frc consts -- 2.2810 2.4705 1.2065 IR Inten -- 16.3992 0.2942 18.1786 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 -0.01 0.01 2 6 -0.03 0.01 -0.09 0.02 -0.08 -0.03 -0.02 0.02 -0.01 3 6 0.00 -0.01 0.00 -0.06 0.20 0.08 0.04 -0.02 0.01 4 6 0.03 0.00 0.02 -0.18 -0.03 -0.14 -0.04 0.03 -0.01 5 6 -0.01 -0.13 0.02 0.09 -0.04 0.08 0.03 -0.03 0.02 6 6 0.02 0.20 -0.07 0.00 0.04 -0.01 0.00 0.01 -0.01 7 1 -0.04 0.02 -0.01 0.24 -0.17 0.06 -0.38 0.29 -0.08 8 1 -0.22 -0.13 -0.58 -0.05 -0.05 -0.20 -0.01 0.00 0.00 9 1 -0.04 -0.01 -0.03 0.13 -0.15 0.02 0.06 -0.04 0.02 10 6 0.00 0.00 0.00 0.01 -0.03 -0.02 0.04 0.00 0.03 11 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 -0.02 0.05 0.01 12 1 -0.09 0.03 -0.06 0.16 -0.07 0.04 -0.05 0.07 -0.04 13 1 -0.18 -0.60 -0.12 0.04 0.10 0.00 0.01 0.03 0.00 14 1 -0.08 0.06 -0.03 0.14 -0.11 0.03 0.39 -0.27 0.10 15 1 -0.02 -0.02 -0.04 0.37 0.26 0.41 -0.28 -0.23 -0.33 16 1 0.00 0.16 0.10 -0.03 -0.42 -0.26 -0.05 -0.43 -0.28 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.8202 1736.9511 1790.8918 Red. masses -- 1.4492 8.5749 9.7416 Frc consts -- 1.5580 15.2425 18.4085 IR Inten -- 40.2000 6.4330 6.4774 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.21 0.37 0.40 0.00 0.01 0.00 2 6 0.01 0.02 0.01 -0.02 -0.03 -0.02 -0.02 0.00 -0.01 3 6 -0.01 -0.09 -0.07 0.00 0.01 0.00 0.25 -0.07 0.12 4 6 0.07 0.06 0.08 0.00 -0.01 -0.01 -0.29 0.54 0.12 5 6 -0.01 -0.02 -0.01 0.02 0.03 0.03 0.04 -0.03 0.01 6 6 0.00 0.01 -0.01 -0.21 -0.44 -0.33 0.00 -0.02 0.00 7 1 0.42 -0.33 0.09 0.00 0.00 0.00 -0.02 -0.12 -0.08 8 1 0.00 0.00 0.00 0.03 0.30 -0.12 0.00 0.01 0.00 9 1 -0.13 0.10 -0.03 -0.02 0.16 -0.15 0.02 -0.04 -0.01 10 6 -0.06 0.02 -0.03 0.00 0.00 0.00 -0.21 0.03 -0.13 11 6 -0.05 0.06 0.00 0.00 0.01 0.00 0.23 -0.44 -0.11 12 1 -0.14 0.11 -0.06 -0.03 0.16 -0.17 -0.09 0.07 -0.03 13 1 -0.02 -0.04 -0.01 -0.06 0.11 -0.29 0.00 0.01 0.01 14 1 0.44 -0.30 0.12 0.00 0.01 0.00 -0.11 -0.18 -0.18 15 1 0.22 0.20 0.27 0.00 0.00 0.00 -0.08 0.11 0.01 16 1 -0.05 -0.32 -0.22 0.00 -0.01 0.00 0.23 -0.07 0.12 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1803.4482 2705.4855 2720.2277 Red. masses -- 9.9226 1.0676 1.0705 Frc consts -- 19.0143 4.6040 4.6670 IR Inten -- 0.4997 55.5889 39.8919 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.03 0.03 -0.01 -0.02 -0.05 -0.05 0.00 0.00 0.00 3 6 0.54 -0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.08 -0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 7 1 -0.10 -0.18 -0.18 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 8 1 0.00 0.02 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 9 1 0.09 -0.04 0.03 0.34 0.70 0.62 -0.02 -0.03 -0.03 10 6 -0.42 0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 11 6 -0.09 0.19 0.05 0.00 0.00 0.00 0.02 0.01 0.02 12 1 0.03 -0.06 -0.01 0.02 0.03 0.03 0.34 0.63 0.62 13 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.10 14 1 0.01 0.10 0.07 0.00 0.00 0.00 -0.07 -0.15 -0.14 15 1 -0.16 0.22 0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 16 1 -0.10 0.03 -0.05 0.00 0.00 0.00 -0.16 0.06 -0.07 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7153 2729.3845 2757.8753 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7834 4.7989 4.8051 IR Inten -- 78.8865 75.9202 100.4172 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 -0.01 -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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.06 7 1 0.25 0.43 0.43 -0.05 -0.08 -0.08 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.07 0.45 -0.09 9 1 0.03 0.07 0.06 -0.01 -0.02 -0.01 0.00 0.01 0.01 10 6 0.02 -0.08 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 11 6 -0.01 0.00 -0.01 -0.06 -0.02 -0.05 0.00 0.00 0.00 12 1 0.03 0.06 0.06 0.10 0.18 0.18 0.03 0.06 0.06 13 1 0.00 0.00 -0.01 -0.01 0.01 -0.04 0.25 -0.14 0.83 14 1 0.03 0.07 0.06 0.20 0.45 0.40 0.00 0.00 0.00 15 1 -0.47 0.54 0.01 0.08 -0.09 0.00 0.00 0.00 0.00 16 1 0.11 -0.04 0.05 0.60 -0.25 0.27 0.02 -0.01 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.0013 2781.0499 2789.7346 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8095 4.8370 IR Inten -- 157.5004 169.4934 124.1986 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 0.00 -0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.05 -0.05 0.21 0.46 0.42 0.10 0.22 0.20 8 1 0.13 0.85 -0.17 0.01 0.06 -0.01 0.01 0.07 -0.01 9 1 0.02 0.04 0.04 0.01 0.02 0.02 0.01 0.01 0.01 10 6 0.01 0.00 0.00 -0.05 0.00 -0.03 -0.02 0.00 -0.02 11 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.02 0.05 0.01 12 1 -0.02 -0.04 -0.04 0.00 0.01 0.01 -0.02 -0.03 -0.03 13 1 -0.13 0.07 -0.42 -0.01 0.00 -0.03 -0.02 0.01 -0.05 14 1 0.01 0.02 0.02 0.12 0.22 0.21 -0.24 -0.44 -0.42 15 1 -0.05 0.06 0.00 0.37 -0.48 -0.04 0.19 -0.24 -0.02 16 1 -0.03 0.01 -0.02 -0.25 0.09 -0.12 0.52 -0.18 0.25 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.723331611.042221862.20083 X 0.99514 -0.07502 0.06380 Y 0.07170 0.99603 0.05276 Z -0.06750 -0.04793 0.99657 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05376 0.04651 Rotational constants (GHZ): 1.35723 1.12023 0.96914 Zero-point vibrational energy 353112.4 (Joules/Mol) 84.39588 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.12 159.90 255.43 325.76 422.01 (Kelvin) 435.58 497.01 523.29 564.64 640.89 677.14 737.01 808.62 884.21 889.54 907.08 1004.27 1080.94 1181.69 1205.10 1243.74 1341.00 1365.13 1391.09 1481.38 1490.38 1499.19 1526.38 1545.24 1571.01 1609.23 1648.75 1720.03 1724.57 1762.98 1810.10 1886.80 1888.68 1914.25 1943.53 2499.08 2576.69 2594.76 3892.59 3913.80 3918.81 3926.97 3967.96 3989.73 4001.31 4013.80 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099664 Sum of electronic and zero-point Energies= 0.102135 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067305 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.483 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.450 Vibration 1 0.596 1.975 4.604 Vibration 2 0.607 1.940 3.249 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.669 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143838D-45 -45.842126 -105.555397 Total V=0 0.104812D+17 16.020410 36.888357 Vib (Bot) 0.234999D-59 -59.628934 -137.300695 Vib (Bot) 1 0.370996D+01 0.569370 1.311022 Vib (Bot) 2 0.184243D+01 0.265390 0.611083 Vib (Bot) 3 0.113228D+01 0.053953 0.124232 Vib (Bot) 4 0.871248D+00 -0.059858 -0.137829 Vib (Bot) 5 0.650794D+00 -0.186556 -0.429562 Vib (Bot) 6 0.627207D+00 -0.202589 -0.466479 Vib (Bot) 7 0.535680D+00 -0.271095 -0.624219 Vib (Bot) 8 0.502702D+00 -0.298690 -0.687759 Vib (Bot) 9 0.456666D+00 -0.340401 -0.783803 Vib (Bot) 10 0.386400D+00 -0.412963 -0.950882 Vib (Bot) 11 0.358206D+00 -0.445867 -1.026646 Vib (Bot) 12 0.317343D+00 -0.498472 -1.147773 Vib (Bot) 13 0.275996D+00 -0.559097 -1.287369 Vib (Bot) 14 0.239326D+00 -0.621011 -1.429930 Vib (Bot) 15 0.236968D+00 -0.625311 -1.439832 Vib (V=0) 0.171239D+03 2.233602 5.143058 Vib (V=0) 1 0.424351D+01 0.627725 1.445390 Vib (V=0) 2 0.240907D+01 0.381849 0.879239 Vib (V=0) 3 0.173776D+01 0.239990 0.552598 Vib (V=0) 4 0.150453D+01 0.177400 0.408478 Vib (V=0) 5 0.132069D+01 0.120801 0.278155 Vib (V=0) 6 0.130212D+01 0.114649 0.263990 Vib (V=0) 7 0.123277D+01 0.090882 0.209264 Vib (V=0) 8 0.120902D+01 0.082433 0.189810 Vib (V=0) 9 0.117716D+01 0.070835 0.163104 Vib (V=0) 10 0.113191D+01 0.053810 0.123903 Vib (V=0) 11 0.111507D+01 0.047302 0.108918 Vib (V=0) 12 0.109220D+01 0.038304 0.088198 Vib (V=0) 13 0.107112D+01 0.029837 0.068701 Vib (V=0) 14 0.105433D+01 0.022975 0.052901 Vib (V=0) 15 0.105331D+01 0.022557 0.051939 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.714980D+06 5.854294 13.480010 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001293 -0.000002132 -0.000000657 2 6 -0.000002228 -0.000000992 -0.000002075 3 6 -0.000010596 0.000005920 -0.000004211 4 6 -0.000001212 -0.000003615 -0.000002795 5 6 0.000004778 0.000010107 0.000010091 6 6 0.000001778 -0.000003191 -0.000000114 7 1 0.000000259 0.000000014 0.000000114 8 1 0.000000277 0.000000203 -0.000000173 9 1 -0.000001068 0.000000952 0.000000646 10 6 0.000004168 0.000002220 0.000003021 11 6 -0.000006338 -0.000003839 -0.000000479 12 1 -0.000000499 0.000001438 -0.000000161 13 1 -0.000000082 0.000000154 -0.000000319 14 1 0.000000975 0.000000454 -0.000000030 15 1 0.000001030 -0.000000357 0.000000532 16 1 0.000000014 -0.000000888 -0.000000414 17 16 0.000004946 -0.000004660 -0.000001436 18 8 -0.000000417 -0.000004060 -0.000000736 19 8 0.000002922 0.000002273 -0.000000803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010596 RMS 0.000003297 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008746 RMS 0.000002423 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 --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03559 0.03868 0.04373 0.04505 0.04941 Eigenvalues --- 0.05621 0.05752 0.08011 0.08482 0.08547 Eigenvalues --- 0.08720 0.09495 0.09669 0.09931 0.10450 Eigenvalues --- 0.10644 0.10689 0.13703 0.14378 0.15112 Eigenvalues --- 0.15567 0.16564 0.20018 0.25077 0.25909 Eigenvalues --- 0.26107 0.26826 0.26916 0.27071 0.27925 Eigenvalues --- 0.28085 0.28590 0.30253 0.32569 0.34547 Eigenvalues --- 0.36374 0.43389 0.48695 0.64547 0.77297 Eigenvalues --- 0.78144 Angle between quadratic step and forces= 73.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033358 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86188 0.00000 0.00000 0.00001 0.00001 2.86189 R2 2.53724 0.00000 0.00000 0.00000 0.00000 2.53725 R3 2.03988 0.00000 0.00000 0.00000 0.00000 2.03988 R4 2.88504 0.00000 0.00000 0.00000 0.00000 2.88504 R5 2.09459 0.00000 0.00000 0.00000 0.00000 2.09459 R6 2.72891 0.00000 0.00000 0.00001 0.00001 2.72892 R7 2.80502 0.00000 0.00000 0.00000 0.00000 2.80502 R8 2.51963 -0.00001 0.00000 -0.00001 -0.00001 2.51962 R9 2.85329 0.00001 0.00000 0.00001 0.00001 2.85330 R10 2.52336 0.00000 0.00000 0.00000 0.00000 2.52336 R11 2.82107 0.00000 0.00000 0.00002 0.00002 2.82109 R12 2.08719 0.00000 0.00000 -0.00001 -0.00001 2.08719 R13 3.55114 0.00001 0.00000 0.00002 0.00002 3.55116 R14 2.04667 0.00000 0.00000 0.00000 0.00000 2.04666 R15 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R16 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R19 3.21654 0.00000 0.00000 0.00002 0.00002 3.21656 R20 2.75125 0.00000 0.00000 0.00000 0.00000 2.75125 A1 2.00668 0.00000 0.00000 0.00002 0.00002 2.00670 A2 2.07738 0.00000 0.00000 -0.00001 -0.00001 2.07737 A3 2.19881 0.00000 0.00000 -0.00001 -0.00001 2.19880 A4 1.89802 0.00000 0.00000 0.00007 0.00007 1.89809 A5 2.00216 0.00000 0.00000 0.00000 0.00000 2.00216 A6 1.86394 0.00000 0.00000 -0.00005 -0.00005 1.86389 A7 1.99543 0.00000 0.00000 -0.00002 -0.00002 1.99541 A8 1.89136 0.00000 0.00000 -0.00003 -0.00003 1.89132 A9 1.80330 0.00000 0.00000 0.00002 0.00002 1.80332 A10 1.96107 0.00000 0.00000 -0.00001 -0.00001 1.96106 A11 2.13023 0.00001 0.00000 0.00003 0.00003 2.13025 A12 2.19189 0.00000 0.00000 -0.00002 -0.00002 2.19187 A13 1.96100 0.00000 0.00000 0.00003 0.00003 1.96104 A14 2.18231 -0.00001 0.00000 -0.00005 -0.00005 2.18226 A15 2.13981 0.00000 0.00000 0.00001 0.00001 2.13983 A16 1.92267 0.00000 0.00000 -0.00009 -0.00009 1.92258 A17 1.97246 0.00000 0.00000 0.00000 0.00000 1.97246 A18 1.81529 0.00000 0.00000 0.00012 0.00012 1.81540 A19 1.98930 0.00000 0.00000 0.00004 0.00004 1.98935 A20 1.82958 0.00000 0.00000 -0.00007 -0.00007 1.82951 A21 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A22 2.02638 0.00000 0.00000 0.00000 0.00000 2.02638 A23 2.18553 0.00000 0.00000 0.00000 0.00000 2.18553 A24 2.07125 0.00000 0.00000 0.00000 0.00000 2.07125 A25 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A26 2.15355 0.00000 0.00000 -0.00001 -0.00001 2.15355 A27 1.97304 0.00000 0.00000 0.00001 0.00001 1.97305 A28 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A29 2.15408 0.00000 0.00000 -0.00001 -0.00001 2.15408 A30 1.97158 0.00000 0.00000 0.00001 0.00001 1.97159 A31 1.69170 0.00000 0.00000 0.00002 0.00002 1.69172 A32 1.86860 0.00000 0.00000 0.00002 0.00002 1.86861 A33 1.94241 0.00000 0.00000 0.00001 0.00001 1.94242 A34 2.03448 0.00000 0.00000 -0.00002 -0.00002 2.03446 D1 -0.92826 0.00000 0.00000 0.00004 0.00004 -0.92822 D2 3.09589 0.00000 0.00000 0.00000 0.00000 3.09590 D3 1.10934 0.00000 0.00000 0.00001 0.00001 1.10935 D4 2.23874 0.00000 0.00000 0.00007 0.00007 2.23882 D5 -0.02030 0.00000 0.00000 0.00004 0.00004 -0.02025 D6 -2.00684 0.00000 0.00000 0.00004 0.00004 -2.00680 D7 0.03625 0.00000 0.00000 0.00005 0.00005 0.03630 D8 -3.11212 0.00000 0.00000 0.00003 0.00003 -3.11209 D9 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D10 0.00202 0.00000 0.00000 -0.00001 -0.00001 0.00201 D11 0.88020 0.00000 0.00000 -0.00030 -0.00030 0.87990 D12 -2.26433 0.00000 0.00000 -0.00040 -0.00040 -2.26472 D13 -3.14022 0.00000 0.00000 -0.00026 -0.00026 -3.14049 D14 -0.00157 0.00000 0.00000 -0.00036 -0.00036 -0.00193 D15 -1.13977 0.00000 0.00000 -0.00027 -0.00027 -1.14004 D16 1.99888 0.00000 0.00000 -0.00036 -0.00036 1.99852 D17 -1.04277 0.00000 0.00000 -0.00003 -0.00003 -1.04280 D18 0.99925 0.00000 0.00000 0.00001 0.00001 0.99926 D19 3.12243 0.00000 0.00000 -0.00001 -0.00001 3.12242 D20 -0.00267 0.00000 0.00000 0.00040 0.00040 -0.00227 D21 3.12741 0.00000 0.00000 0.00057 0.00057 3.12797 D22 -3.14120 0.00000 0.00000 0.00050 0.00050 -3.14070 D23 -0.01113 0.00000 0.00000 0.00067 0.00067 -0.01046 D24 -0.00816 0.00000 0.00000 0.00008 0.00008 -0.00808 D25 -3.13644 0.00000 0.00000 0.00009 0.00009 -3.13635 D26 3.13010 0.00000 0.00000 -0.00003 -0.00003 3.13007 D27 0.00182 0.00000 0.00000 -0.00002 -0.00002 0.00180 D28 -0.87254 0.00000 0.00000 -0.00028 -0.00028 -0.87282 D29 -3.12014 0.00000 0.00000 -0.00026 -0.00026 -3.12040 D30 1.08002 0.00000 0.00000 -0.00034 -0.00034 1.07968 D31 2.28025 0.00000 0.00000 -0.00044 -0.00044 2.27981 D32 0.03265 0.00000 0.00000 -0.00042 -0.00042 0.03223 D33 -2.05038 0.00000 0.00000 -0.00050 -0.00050 -2.05088 D34 -3.13174 0.00000 0.00000 -0.00004 -0.00004 -3.13177 D35 -0.00912 0.00000 0.00000 -0.00005 -0.00005 -0.00917 D36 -0.00279 0.00000 0.00000 0.00014 0.00014 -0.00265 D37 3.11983 0.00000 0.00000 0.00013 0.00013 3.11996 D38 0.88539 0.00000 0.00000 0.00001 0.00001 0.88539 D39 -2.24990 0.00000 0.00000 0.00003 0.00003 -2.24987 D40 3.12378 0.00000 0.00000 -0.00003 -0.00003 3.12375 D41 -0.01150 0.00000 0.00000 -0.00001 -0.00001 -0.01152 D42 -1.05789 0.00000 0.00000 -0.00006 -0.00006 -1.05795 D43 2.09000 0.00000 0.00000 -0.00003 -0.00003 2.08997 D44 -1.08112 0.00001 0.00000 0.00010 0.00010 -1.08102 D45 0.92304 0.00000 0.00000 0.00012 0.00012 0.92316 D46 0.93805 0.00000 0.00000 0.00002 0.00002 0.93807 D47 2.94220 0.00000 0.00000 0.00005 0.00005 2.94225 D48 3.08433 0.00000 0.00000 0.00003 0.00003 3.08435 D49 -1.19470 0.00000 0.00000 0.00006 0.00006 -1.19465 D50 0.06216 0.00000 0.00000 0.00002 0.00002 0.06218 D51 -1.88182 0.00000 0.00000 -0.00002 -0.00002 -1.88183 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000931 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-5.867143D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3427 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0795 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5267 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1084 -DE/DX = 0.0 ! ! R6 R(2,18) 1.4441 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3333 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5099 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3353 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4928 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1045 -DE/DX = 0.0 ! ! R13 R(5,17) 1.8792 -DE/DX = 0.0 ! ! R14 R(6,13) 1.083 -DE/DX = 0.0 ! ! R15 R(7,10) 1.081 -DE/DX = 0.0 ! ! R16 R(10,15) 1.082 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0799 -DE/DX = 0.0 ! ! R18 R(11,16) 1.0807 -DE/DX = 0.0 ! ! R19 R(17,18) 1.7021 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.9741 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.0252 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.9825 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.7487 -DE/DX = 0.0 ! ! A5 A(1,2,9) 114.7155 -DE/DX = 0.0 ! ! A6 A(1,2,18) 106.7957 -DE/DX = 0.0 ! ! A7 A(3,2,9) 114.3298 -DE/DX = 0.0 ! ! A8 A(3,2,18) 108.3667 -DE/DX = 0.0 ! ! A9 A(9,2,18) 103.3212 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.361 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.053 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.5858 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3572 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.0371 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.6023 -DE/DX = 0.0 ! ! A16 A(4,5,6) 110.1607 -DE/DX = 0.0 ! ! A17 A(4,5,12) 113.0135 -DE/DX = 0.0 ! ! A18 A(4,5,17) 104.0082 -DE/DX = 0.0 ! ! A19 A(6,5,12) 113.9786 -DE/DX = 0.0 ! ! A20 A(6,5,17) 104.827 -DE/DX = 0.0 ! ! A21 A(12,5,17) 110.0639 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1033 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.2218 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.6738 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.5599 -DE/DX = 0.0 ! ! A26 A(3,10,15) 123.3895 -DE/DX = 0.0 ! ! A27 A(7,10,15) 113.0467 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.6088 -DE/DX = 0.0 ! ! A29 A(4,11,16) 123.4199 -DE/DX = 0.0 ! ! A30 A(14,11,16) 112.9634 -DE/DX = 0.0 ! ! A31 A(5,17,18) 96.927 -DE/DX = 0.0 ! ! A32 A(5,17,19) 107.0628 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.2919 -DE/DX = 0.0 ! ! A34 A(2,18,17) 116.5669 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -53.1851 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 177.3815 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) 63.5608 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 128.2705 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -1.1628 -DE/DX = 0.0 ! ! D6 D(8,1,2,18) -114.9836 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 2.0768 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -178.3112 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -179.4962 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 0.1158 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 50.4319 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -129.7363 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -179.9216 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -0.0897 -DE/DX = 0.0 ! ! D15 D(18,2,3,4) -65.3042 -DE/DX = 0.0 ! ! D16 D(18,2,3,10) 114.5277 -DE/DX = 0.0 ! ! D17 D(1,2,18,17) -59.7463 -DE/DX = 0.0 ! ! D18 D(3,2,18,17) 57.2527 -DE/DX = 0.0 ! ! D19 D(9,2,18,17) 178.902 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -0.1529 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 179.1871 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) -179.9777 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -0.6376 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) -0.4675 -DE/DX = 0.0 ! ! D25 D(2,3,10,15) -179.7045 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) 179.3413 -DE/DX = 0.0 ! ! D27 D(4,3,10,15) 0.1042 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -49.9929 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -178.7708 -DE/DX = 0.0 ! ! D30 D(3,4,5,17) 61.8804 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) 130.6485 -DE/DX = 0.0 ! ! D32 D(11,4,5,12) 1.8706 -DE/DX = 0.0 ! ! D33 D(11,4,5,17) -117.4782 -DE/DX = 0.0 ! ! D34 D(3,4,11,14) -179.4353 -DE/DX = 0.0 ! ! D35 D(3,4,11,16) -0.5225 -DE/DX = 0.0 ! ! D36 D(5,4,11,14) -0.1598 -DE/DX = 0.0 ! ! D37 D(5,4,11,16) 178.7531 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 50.729 -DE/DX = 0.0 ! ! D39 D(4,5,6,13) -128.9097 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) 178.9797 -DE/DX = 0.0 ! ! D41 D(12,5,6,13) -0.6591 -DE/DX = 0.0 ! ! D42 D(17,5,6,1) -60.6129 -DE/DX = 0.0 ! ! D43 D(17,5,6,13) 119.7484 -DE/DX = 0.0 ! ! D44 D(4,5,17,18) -61.9433 -DE/DX = 0.0 ! ! D45 D(4,5,17,19) 52.8862 -DE/DX = 0.0 ! ! D46 D(6,5,17,18) 53.7462 -DE/DX = 0.0 ! ! D47 D(6,5,17,19) 168.5758 -DE/DX = 0.0 ! ! D48 D(12,5,17,18) 176.7189 -DE/DX = 0.0 ! ! D49 D(12,5,17,19) -68.4515 -DE/DX = 0.0 ! ! D50 D(5,17,18,2) 3.5616 -DE/DX = 0.0 ! ! 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0000280,-0.00000478,-0.00001011,-0.00001009,-0.00000178,0.00000319,0.0 0000011,-0.00000026,-0.00000001,-0.00000011,-0.00000028,-0.00000020,0. 00000017,0.00000107,-0.00000095,-0.00000065,-0.00000417,-0.00000222,-0 .00000302,0.00000634,0.00000384,0.00000048,0.00000050,-0.00000144,0.00 000016,0.00000008,-0.00000015,0.00000032,-0.00000097,-0.00000045,0.000 00003,-0.00000103,0.00000036,-0.00000053,-0.00000001,0.00000089,0.0000 0041,-0.00000495,0.00000466,0.00000144,0.00000042,0.00000406,0.0000007 4,-0.00000292,-0.00000227,0.00000080|||@ THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD 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 Wed Mar 21 15:03:17 2018.