Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5556. 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 30-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6opte xtendopdt2.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 1/10=4,14=-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=4,14=-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; 1/14=-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 S 1.36911 0.43123 -0.76588 O 2.73394 0.27015 -0.28413 O 0.61261 -1.06799 -1.01022 C 0.17128 -1.36135 1.33623 C -0.40173 -1.45739 -0.05516 C -1.52645 -0.4283 -0.1858 C -1.07068 0.93992 0.16995 C 0.33455 0.96002 0.7132 C 0.54112 -0.12737 1.71651 H -3.05157 -1.77159 -0.82083 H 0.277 -2.26096 1.92427 H -0.67637 -2.48106 -0.37819 C -2.7591 -0.76165 -0.56795 C -1.79909 2.04983 0.02133 H 0.65615 1.95402 1.07205 H 1.002 0.12278 2.665 H -1.45072 3.03557 0.29133 H -3.57005 -0.05171 -0.65826 H -2.80404 2.05368 -0.3763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4563 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.697 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.8808 calculate D2E/DX2 analytically ! ! R4 R(3,5) 1.4466 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.5078 calculate D2E/DX2 analytically ! ! R6 R(4,9) 1.3432 calculate D2E/DX2 analytically ! ! R7 R(4,11) 1.0799 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.5301 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.108 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4854 calculate D2E/DX2 analytically ! ! R11 R(6,13) 1.3329 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.5067 calculate D2E/DX2 analytically ! ! R13 R(7,14) 1.3359 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.4939 calculate D2E/DX2 analytically ! ! R15 R(8,15) 1.1046 calculate D2E/DX2 analytically ! ! R16 R(9,16) 1.0838 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(13,18) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(14,17) 1.0798 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.0808 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 111.5746 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 106.6462 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 96.6843 calculate D2E/DX2 analytically ! ! A4 A(1,3,5) 117.0874 calculate D2E/DX2 analytically ! ! A5 A(5,4,9) 115.1134 calculate D2E/DX2 analytically ! ! A6 A(5,4,11) 119.1182 calculate D2E/DX2 analytically ! ! A7 A(9,4,11) 125.7453 calculate D2E/DX2 analytically ! ! A8 A(3,5,4) 109.0028 calculate D2E/DX2 analytically ! ! A9 A(3,5,6) 106.1415 calculate D2E/DX2 analytically ! ! A10 A(3,5,12) 103.2986 calculate D2E/DX2 analytically ! ! A11 A(4,5,6) 108.3785 calculate D2E/DX2 analytically ! ! A12 A(4,5,12) 114.9652 calculate D2E/DX2 analytically ! ! A13 A(6,5,12) 114.475 calculate D2E/DX2 analytically ! ! A14 A(5,6,7) 111.9343 calculate D2E/DX2 analytically ! ! A15 A(5,6,13) 122.4164 calculate D2E/DX2 analytically ! ! A16 A(7,6,13) 125.6478 calculate D2E/DX2 analytically ! ! A17 A(6,7,8) 112.6318 calculate D2E/DX2 analytically ! ! A18 A(6,7,14) 124.8456 calculate D2E/DX2 analytically ! ! A19 A(8,7,14) 122.5186 calculate D2E/DX2 analytically ! ! A20 A(1,8,7) 103.0452 calculate D2E/DX2 analytically ! ! A21 A(1,8,9) 104.3265 calculate D2E/DX2 analytically ! ! A22 A(1,8,15) 110.3841 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 111.1861 calculate D2E/DX2 analytically ! ! A24 A(7,8,15) 113.6192 calculate D2E/DX2 analytically ! ! A25 A(9,8,15) 113.3623 calculate D2E/DX2 analytically ! ! A26 A(4,9,8) 116.1358 calculate D2E/DX2 analytically ! ! A27 A(4,9,16) 125.2338 calculate D2E/DX2 analytically ! ! A28 A(8,9,16) 118.5909 calculate D2E/DX2 analytically ! ! A29 A(6,13,10) 123.4164 calculate D2E/DX2 analytically ! ! A30 A(6,13,18) 123.5851 calculate D2E/DX2 analytically ! ! A31 A(10,13,18) 112.9985 calculate D2E/DX2 analytically ! ! A32 A(7,14,17) 123.6929 calculate D2E/DX2 analytically ! ! A33 A(7,14,19) 123.4293 calculate D2E/DX2 analytically ! ! A34 A(17,14,19) 112.8765 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) 106.9619 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) -3.923 calculate D2E/DX2 analytically ! ! D3 D(2,1,8,7) -173.4137 calculate D2E/DX2 analytically ! ! D4 D(2,1,8,9) -57.1787 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,15) 64.9288 calculate D2E/DX2 analytically ! ! D6 D(3,1,8,7) -58.4867 calculate D2E/DX2 analytically ! ! D7 D(3,1,8,9) 57.7483 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,15) 179.8558 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,4) -52.9814 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,6) 63.5587 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,12) -175.6714 calculate D2E/DX2 analytically ! ! D12 D(9,4,5,3) 62.7759 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,6) -52.3278 calculate D2E/DX2 analytically ! ! D14 D(9,4,5,12) 178.1604 calculate D2E/DX2 analytically ! ! D15 D(11,4,5,3) -115.579 calculate D2E/DX2 analytically ! ! D16 D(11,4,5,6) 129.3174 calculate D2E/DX2 analytically ! ! D17 D(11,4,5,12) -0.1944 calculate D2E/DX2 analytically ! ! D18 D(5,4,9,8) -0.0942 calculate D2E/DX2 analytically ! ! D19 D(5,4,9,16) -177.7654 calculate D2E/DX2 analytically ! ! D20 D(11,4,9,8) 178.1348 calculate D2E/DX2 analytically ! ! D21 D(11,4,9,16) 0.4637 calculate D2E/DX2 analytically ! ! D22 D(3,5,6,7) -62.6885 calculate D2E/DX2 analytically ! ! D23 D(3,5,6,13) 117.7416 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,7) 54.2706 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,13) -125.2993 calculate D2E/DX2 analytically ! ! D26 D(12,5,6,7) -175.9453 calculate D2E/DX2 analytically ! ! D27 D(12,5,6,13) 4.4849 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,8) -6.2329 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,14) 173.0529 calculate D2E/DX2 analytically ! ! D30 D(13,6,7,8) 173.3203 calculate D2E/DX2 analytically ! ! D31 D(13,6,7,14) -7.394 calculate D2E/DX2 analytically ! ! D32 D(5,6,13,10) -0.6043 calculate D2E/DX2 analytically ! ! D33 D(5,6,13,18) 179.4461 calculate D2E/DX2 analytically ! ! D34 D(7,6,13,10) 179.8867 calculate D2E/DX2 analytically ! ! D35 D(7,6,13,18) -0.0629 calculate D2E/DX2 analytically ! ! D36 D(6,7,8,1) 66.0232 calculate D2E/DX2 analytically ! ! D37 D(6,7,8,9) -45.2133 calculate D2E/DX2 analytically ! ! D38 D(6,7,8,15) -174.5343 calculate D2E/DX2 analytically ! ! D39 D(14,7,8,1) -113.2816 calculate D2E/DX2 analytically ! ! D40 D(14,7,8,9) 135.4818 calculate D2E/DX2 analytically ! ! D41 D(14,7,8,15) 6.1608 calculate D2E/DX2 analytically ! ! D42 D(6,7,14,17) 179.6625 calculate D2E/DX2 analytically ! ! D43 D(6,7,14,19) 0.1162 calculate D2E/DX2 analytically ! ! D44 D(8,7,14,17) -1.1193 calculate D2E/DX2 analytically ! ! D45 D(8,7,14,19) 179.3344 calculate D2E/DX2 analytically ! ! D46 D(1,8,9,4) -59.7291 calculate D2E/DX2 analytically ! ! D47 D(1,8,9,16) 118.1046 calculate D2E/DX2 analytically ! ! D48 D(7,8,9,4) 50.6873 calculate D2E/DX2 analytically ! ! D49 D(7,8,9,16) -131.479 calculate D2E/DX2 analytically ! ! D50 D(15,8,9,4) -179.8558 calculate D2E/DX2 analytically ! ! D51 D(15,8,9,16) -2.0221 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 16 0 1.369112 0.431231 -0.765880 2 8 0 2.733944 0.270148 -0.284133 3 8 0 0.612607 -1.067986 -1.010218 4 6 0 0.171277 -1.361352 1.336232 5 6 0 -0.401731 -1.457390 -0.055163 6 6 0 -1.526445 -0.428297 -0.185797 7 6 0 -1.070680 0.939923 0.169950 8 6 0 0.334553 0.960018 0.713195 9 6 0 0.541118 -0.127373 1.716508 10 1 0 -3.051571 -1.771590 -0.820834 11 1 0 0.277004 -2.260958 1.924269 12 1 0 -0.676371 -2.481055 -0.378187 13 6 0 -2.759103 -0.761648 -0.567949 14 6 0 -1.799091 2.049831 0.021329 15 1 0 0.656153 1.954015 1.072053 16 1 0 1.002003 0.122783 2.664996 17 1 0 -1.450721 3.035570 0.291332 18 1 0 -3.570050 -0.051707 -0.658258 19 1 0 -2.804035 2.053677 -0.376303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456295 0.000000 3 O 1.696954 2.611106 0.000000 4 C 3.011152 3.443056 2.405548 0.000000 5 C 2.684752 3.587377 1.446598 1.507827 0.000000 6 C 3.075636 4.318380 2.380003 2.463620 1.530059 7 C 2.662166 3.889724 2.873665 2.863309 2.499055 8 C 1.880848 2.688431 2.675867 2.409065 2.641278 9 C 2.675792 2.994841 2.885290 1.343167 2.407639 10 H 4.939421 6.158646 3.735924 3.899741 2.776081 11 H 3.959480 4.161741 3.185440 1.079934 2.241552 12 H 3.579905 4.382717 2.014371 2.216185 1.107999 13 C 4.301662 5.596313 3.414363 3.545797 2.510818 14 C 3.643772 4.879445 4.074452 4.153010 3.776118 15 H 2.491020 2.998644 3.670182 3.361035 3.745320 16 H 3.464220 3.423258 3.882880 2.158327 3.444805 17 H 3.981424 5.048776 4.773942 4.801626 4.626784 18 H 4.963883 6.323282 4.318717 4.437419 3.518226 19 H 4.494358 5.818821 4.671196 4.842281 4.266355 6 7 8 9 10 6 C 0.000000 7 C 1.485363 0.000000 8 C 2.489763 1.506718 0.000000 9 C 2.825621 2.475652 1.493896 0.000000 10 H 2.129253 3.501126 4.613108 4.695633 0.000000 11 H 3.326177 3.890954 3.441613 2.159886 4.342175 12 H 2.230124 3.486979 3.748875 3.377846 2.518105 13 C 1.332895 2.508109 3.765126 4.063558 1.081421 14 C 2.501671 1.335877 2.493754 3.618070 4.108674 15 H 3.467179 2.196389 1.104643 2.181910 5.586624 16 H 3.850164 3.344994 2.226203 1.083800 5.671959 17 H 3.497393 2.133284 2.770034 4.000345 5.187333 18 H 2.131047 2.813558 4.260328 4.748362 1.803677 19 H 2.797986 2.131516 3.497689 4.508535 3.858957 11 12 13 14 15 11 H 0.000000 12 H 2.501733 0.000000 13 C 4.204406 2.707424 0.000000 14 C 5.149199 4.684980 3.028743 0.000000 15 H 4.316946 4.852696 4.661374 2.672344 0.000000 16 H 2.599331 4.342565 5.037864 4.306811 2.451630 17 H 5.805577 5.610795 4.107200 1.079789 2.493633 18 H 5.133231 3.788608 1.081576 2.831006 4.987754 19 H 5.779404 5.009067 2.822198 1.080758 3.752408 16 17 18 19 16 H 0.000000 17 H 4.487144 0.000000 18 H 5.654921 3.863231 0.000000 19 H 5.240589 1.800364 2.258079 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 16 0 1.369112 0.431231 -0.765880 2 8 0 2.733944 0.270148 -0.284133 3 8 0 0.612607 -1.067986 -1.010218 4 6 0 0.171277 -1.361352 1.336232 5 6 0 -0.401731 -1.457390 -0.055163 6 6 0 -1.526445 -0.428297 -0.185797 7 6 0 -1.070680 0.939923 0.169950 8 6 0 0.334553 0.960018 0.713195 9 6 0 0.541118 -0.127373 1.716508 10 1 0 -3.051571 -1.771590 -0.820834 11 1 0 0.277004 -2.260958 1.924269 12 1 0 -0.676371 -2.481055 -0.378187 13 6 0 -2.759103 -0.761648 -0.567949 14 6 0 -1.799091 2.049831 0.021329 15 1 0 0.656153 1.954015 1.072053 16 1 0 1.002003 0.122783 2.664996 17 1 0 -1.450721 3.035570 0.291332 18 1 0 -3.570050 -0.051707 -0.658258 19 1 0 -2.804035 2.053677 -0.376303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651819 0.9800486 0.8638626 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 351.2264778501 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=1902639. 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) = -0.340880978654E-01 A.U. after 20 cycles NFock= 19 Conv=0.51D-08 -V/T= 0.9990 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=1.26D-02 Max=7.80D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.93D-03 Max=6.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=3.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.02D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.73D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.22D-07 Max=7.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.70D-07 Max=2.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=5.87D-08 Max=4.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.98D-09 Max=7.40D-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 -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.812493 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.659602 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.572709 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269315 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838369 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047431 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.909697 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.422856 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.062008 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.841006 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.830683 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850706 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.320848 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.384550 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.818491 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845601 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.838194 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840579 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.834863 Mulliken charges: 1 1 S 1.187507 2 O -0.659602 3 O -0.572709 4 C -0.269315 5 C 0.161631 6 C -0.047431 7 C 0.090303 8 C -0.422856 9 C -0.062008 10 H 0.158994 11 H 0.169317 12 H 0.149294 13 C -0.320848 14 C -0.384550 15 H 0.181509 16 H 0.154399 17 H 0.161806 18 H 0.159421 19 H 0.165137 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.187507 2 O -0.659602 3 O -0.572709 4 C -0.099998 5 C 0.310925 6 C -0.047431 7 C 0.090303 8 C -0.241346 9 C 0.092391 13 C -0.002433 14 C -0.057606 APT charges: 1 1 S 1.187507 2 O -0.659602 3 O -0.572709 4 C -0.269315 5 C 0.161631 6 C -0.047431 7 C 0.090303 8 C -0.422856 9 C -0.062008 10 H 0.158994 11 H 0.169317 12 H 0.149294 13 C -0.320848 14 C -0.384550 15 H 0.181509 16 H 0.154399 17 H 0.161806 18 H 0.159421 19 H 0.165137 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.187507 2 O -0.659602 3 O -0.572709 4 C -0.099998 5 C 0.310925 6 C -0.047431 7 C 0.090303 8 C -0.241346 9 C 0.092391 13 C -0.002433 14 C -0.057606 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264778501D+02 E-N=-6.304227790664D+02 KE=-3.450288697456D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 88.057 8.803 85.171 7.798 8.351 44.199 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 16 0.000019464 -0.000014685 -0.000001873 2 8 -0.000022765 0.000002897 -0.000007548 3 8 0.000017291 0.000002473 -0.000001361 4 6 0.000011136 -0.000009374 -0.000002583 5 6 -0.000019940 0.000012058 0.000009923 6 6 0.000001702 -0.000003737 -0.000004278 7 6 -0.000001065 -0.000005891 -0.000005617 8 6 -0.000002889 -0.000003485 0.000029311 9 6 -0.000006672 0.000015533 -0.000015352 10 1 -0.000000851 -0.000000676 0.000003404 11 1 -0.000000771 0.000002382 -0.000001101 12 1 -0.000001383 -0.000000820 -0.000002520 13 6 0.000006641 0.000001686 -0.000003905 14 6 -0.000006369 0.000002050 0.000004624 15 1 0.000000507 -0.000000811 -0.000002429 16 1 0.000003355 -0.000002108 0.000002691 17 1 0.000001408 0.000002071 -0.000000912 18 1 0.000000115 -0.000000395 0.000001950 19 1 0.000001088 0.000000831 -0.000002425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029311 RMS 0.000008438 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024153 RMS 0.000003857 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 --- 0.00237 0.00776 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03438 0.03847 0.04408 0.04495 0.04932 Eigenvalues --- 0.05571 0.05672 0.08164 0.08477 0.08556 Eigenvalues --- 0.08651 0.09526 0.09725 0.09956 0.10556 Eigenvalues --- 0.10640 0.10684 0.13682 0.14406 0.14871 Eigenvalues --- 0.15878 0.16368 0.19899 0.25076 0.25900 Eigenvalues --- 0.26171 0.26821 0.26904 0.27140 0.27828 Eigenvalues --- 0.28046 0.28222 0.30538 0.32658 0.34454 Eigenvalues --- 0.36092 0.43422 0.48653 0.64705 0.77177 Eigenvalues --- 0.78154 RFO step: Lambda=-1.45999622D-08 EMin= 2.37003601D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007225 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75200 -0.00002 0.00000 -0.00005 -0.00005 2.75194 R2 3.20678 -0.00001 0.00000 -0.00006 -0.00006 3.20672 R3 3.55429 0.00001 0.00000 0.00015 0.00015 3.55444 R4 2.73367 0.00001 0.00000 0.00006 0.00006 2.73373 R5 2.84938 0.00000 0.00000 -0.00002 -0.00002 2.84936 R6 2.53822 0.00000 0.00000 0.00001 0.00001 2.53823 R7 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R8 2.89139 -0.00001 0.00000 -0.00004 -0.00004 2.89135 R9 2.09381 0.00000 0.00000 0.00001 0.00001 2.09383 R10 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R11 2.51881 -0.00001 0.00000 0.00000 0.00000 2.51880 R12 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R13 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R14 2.82305 -0.00001 0.00000 -0.00008 -0.00008 2.82298 R15 2.08747 0.00000 0.00000 -0.00002 -0.00002 2.08746 R16 2.04809 0.00000 0.00000 0.00002 0.00002 2.04811 R17 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R18 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R19 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R20 2.04234 0.00000 0.00000 0.00000 0.00000 2.04233 A1 1.94734 0.00000 0.00000 0.00002 0.00002 1.94737 A2 1.86133 0.00000 0.00000 -0.00002 -0.00002 1.86131 A3 1.68746 0.00000 0.00000 0.00003 0.00003 1.68749 A4 2.04356 0.00000 0.00000 -0.00003 -0.00003 2.04353 A5 2.00911 0.00000 0.00000 -0.00002 -0.00002 2.00909 A6 2.07900 0.00000 0.00000 0.00002 0.00002 2.07902 A7 2.19467 0.00000 0.00000 0.00000 0.00000 2.19467 A8 1.90246 0.00000 0.00000 -0.00011 -0.00011 1.90235 A9 1.85252 0.00000 0.00000 0.00004 0.00004 1.85256 A10 1.80290 0.00000 0.00000 -0.00003 -0.00003 1.80287 A11 1.89156 0.00000 0.00000 0.00008 0.00008 1.89165 A12 2.00652 0.00000 0.00000 0.00002 0.00002 2.00654 A13 1.99797 0.00000 0.00000 -0.00002 -0.00002 1.99794 A14 1.95362 0.00000 0.00000 0.00003 0.00003 1.95365 A15 2.13657 0.00000 0.00000 -0.00002 -0.00002 2.13655 A16 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A17 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A18 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A19 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A20 1.79848 0.00000 0.00000 -0.00009 -0.00009 1.79838 A21 1.82084 0.00000 0.00000 -0.00005 -0.00005 1.82079 A22 1.92657 0.00000 0.00000 -0.00003 -0.00003 1.92654 A23 1.94056 0.00000 0.00000 0.00007 0.00007 1.94064 A24 1.98303 0.00000 0.00000 0.00002 0.00002 1.98305 A25 1.97855 0.00000 0.00000 0.00005 0.00005 1.97860 A26 2.02695 0.00000 0.00000 0.00003 0.00003 2.02699 A27 2.18574 0.00000 0.00000 -0.00006 -0.00006 2.18568 A28 2.06980 0.00000 0.00000 0.00003 0.00003 2.06983 A29 2.15402 0.00000 0.00000 0.00001 0.00001 2.15403 A30 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A31 1.97220 0.00000 0.00000 0.00000 0.00000 1.97219 A32 2.15885 0.00000 0.00000 -0.00001 -0.00001 2.15884 A33 2.15425 0.00000 0.00000 0.00001 0.00001 2.15426 A34 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 D1 1.86684 0.00000 0.00000 0.00019 0.00019 1.86703 D2 -0.06847 0.00000 0.00000 0.00019 0.00019 -0.06828 D3 -3.02664 0.00000 0.00000 -0.00016 -0.00016 -3.02680 D4 -0.99796 0.00000 0.00000 -0.00013 -0.00013 -0.99809 D5 1.13322 0.00000 0.00000 -0.00011 -0.00011 1.13311 D6 -1.02079 0.00000 0.00000 -0.00013 -0.00013 -1.02091 D7 1.00790 0.00000 0.00000 -0.00010 -0.00010 1.00780 D8 3.13908 0.00000 0.00000 -0.00008 -0.00008 3.13900 D9 -0.92470 0.00000 0.00000 -0.00022 -0.00022 -0.92492 D10 1.10931 0.00000 0.00000 -0.00015 -0.00015 1.10916 D11 -3.06605 0.00000 0.00000 -0.00017 -0.00017 -3.06622 D12 1.09565 0.00001 0.00000 0.00014 0.00014 1.09579 D13 -0.91329 0.00000 0.00000 0.00011 0.00011 -0.91319 D14 3.10949 0.00000 0.00000 0.00005 0.00005 3.10953 D15 -2.01723 0.00000 0.00000 0.00014 0.00014 -2.01709 D16 2.25702 0.00000 0.00000 0.00010 0.00010 2.25712 D17 -0.00339 0.00000 0.00000 0.00005 0.00005 -0.00335 D18 -0.00164 0.00000 0.00000 -0.00003 -0.00003 -0.00167 D19 -3.10259 0.00000 0.00000 0.00007 0.00007 -3.10252 D20 3.10904 0.00000 0.00000 -0.00002 -0.00002 3.10901 D21 0.00809 0.00000 0.00000 0.00007 0.00007 0.00817 D22 -1.09412 0.00000 0.00000 -0.00002 -0.00002 -1.09414 D23 2.05498 0.00000 0.00000 0.00005 0.00005 2.05503 D24 0.94720 0.00000 0.00000 -0.00008 -0.00008 0.94712 D25 -2.18689 0.00000 0.00000 -0.00001 -0.00001 -2.18690 D26 -3.07082 0.00000 0.00000 0.00000 0.00000 -3.07082 D27 0.07828 0.00000 0.00000 0.00007 0.00007 0.07835 D28 -0.10878 0.00000 0.00000 0.00000 0.00000 -0.10879 D29 3.02034 0.00000 0.00000 0.00000 0.00000 3.02035 D30 3.02501 0.00000 0.00000 -0.00007 -0.00007 3.02493 D31 -0.12905 0.00000 0.00000 -0.00007 -0.00007 -0.12912 D32 -0.01055 0.00000 0.00000 0.00004 0.00004 -0.01050 D33 3.13193 0.00000 0.00000 -0.00005 -0.00005 3.13187 D34 3.13961 0.00000 0.00000 0.00012 0.00012 3.13974 D35 -0.00110 0.00000 0.00000 0.00003 0.00003 -0.00107 D36 1.15232 0.00000 0.00000 0.00001 0.00001 1.15234 D37 -0.78912 0.00000 0.00000 0.00008 0.00008 -0.78904 D38 -3.04620 0.00000 0.00000 -0.00007 -0.00007 -3.04627 D39 -1.97714 0.00000 0.00000 0.00001 0.00001 -1.97713 D40 2.36460 0.00000 0.00000 0.00008 0.00008 2.36468 D41 0.10753 0.00000 0.00000 -0.00008 -0.00008 0.10745 D42 3.13570 0.00000 0.00000 0.00000 0.00000 3.13570 D43 0.00203 0.00000 0.00000 -0.00009 -0.00009 0.00194 D44 -0.01954 0.00000 0.00000 0.00000 0.00000 -0.01953 D45 3.12998 0.00000 0.00000 -0.00008 -0.00008 3.12989 D46 -1.04247 0.00000 0.00000 0.00003 0.00003 -1.04244 D47 2.06131 0.00000 0.00000 -0.00006 -0.00006 2.06125 D48 0.88466 0.00000 0.00000 -0.00007 -0.00007 0.88459 D49 -2.29474 0.00000 0.00000 -0.00016 -0.00016 -2.29490 D50 -3.13908 0.00000 0.00000 0.00007 0.00007 -3.13901 D51 -0.03529 0.00000 0.00000 -0.00003 -0.00003 -0.03532 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000316 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-7.299981D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4563 -DE/DX = 0.0 ! ! R2 R(1,3) 1.697 -DE/DX = 0.0 ! ! R3 R(1,8) 1.8808 -DE/DX = 0.0 ! ! R4 R(3,5) 1.4466 -DE/DX = 0.0 ! ! R5 R(4,5) 1.5078 -DE/DX = 0.0 ! ! R6 R(4,9) 1.3432 -DE/DX = 0.0 ! ! R7 R(4,11) 1.0799 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5301 -DE/DX = 0.0 ! ! R9 R(5,12) 1.108 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4854 -DE/DX = 0.0 ! ! R11 R(6,13) 1.3329 -DE/DX = 0.0 ! ! R12 R(7,8) 1.5067 -DE/DX = 0.0 ! ! R13 R(7,14) 1.3359 -DE/DX = 0.0 ! ! R14 R(8,9) 1.4939 -DE/DX = 0.0 ! ! R15 R(8,15) 1.1046 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0838 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0814 -DE/DX = 0.0 ! ! R18 R(13,18) 1.0816 -DE/DX = 0.0 ! ! R19 R(14,17) 1.0798 -DE/DX = 0.0 ! ! R20 R(14,19) 1.0808 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.5746 -DE/DX = 0.0 ! ! A2 A(2,1,8) 106.6462 -DE/DX = 0.0 ! ! A3 A(3,1,8) 96.6843 -DE/DX = 0.0 ! ! A4 A(1,3,5) 117.0874 -DE/DX = 0.0 ! ! A5 A(5,4,9) 115.1134 -DE/DX = 0.0 ! ! A6 A(5,4,11) 119.1182 -DE/DX = 0.0 ! ! A7 A(9,4,11) 125.7453 -DE/DX = 0.0 ! ! A8 A(3,5,4) 109.0028 -DE/DX = 0.0 ! ! A9 A(3,5,6) 106.1415 -DE/DX = 0.0 ! ! A10 A(3,5,12) 103.2986 -DE/DX = 0.0 ! ! A11 A(4,5,6) 108.3785 -DE/DX = 0.0 ! ! A12 A(4,5,12) 114.9652 -DE/DX = 0.0 ! ! A13 A(6,5,12) 114.475 -DE/DX = 0.0 ! ! A14 A(5,6,7) 111.9343 -DE/DX = 0.0 ! ! A15 A(5,6,13) 122.4164 -DE/DX = 0.0 ! ! A16 A(7,6,13) 125.6478 -DE/DX = 0.0 ! ! A17 A(6,7,8) 112.6318 -DE/DX = 0.0 ! ! A18 A(6,7,14) 124.8456 -DE/DX = 0.0 ! ! A19 A(8,7,14) 122.5186 -DE/DX = 0.0 ! ! A20 A(1,8,7) 103.0452 -DE/DX = 0.0 ! ! A21 A(1,8,9) 104.3265 -DE/DX = 0.0 ! ! A22 A(1,8,15) 110.3841 -DE/DX = 0.0 ! ! A23 A(7,8,9) 111.1861 -DE/DX = 0.0 ! ! A24 A(7,8,15) 113.6192 -DE/DX = 0.0 ! ! A25 A(9,8,15) 113.3623 -DE/DX = 0.0 ! ! A26 A(4,9,8) 116.1358 -DE/DX = 0.0 ! ! A27 A(4,9,16) 125.2338 -DE/DX = 0.0 ! ! A28 A(8,9,16) 118.5909 -DE/DX = 0.0 ! ! A29 A(6,13,10) 123.4164 -DE/DX = 0.0 ! ! A30 A(6,13,18) 123.5851 -DE/DX = 0.0 ! ! A31 A(10,13,18) 112.9985 -DE/DX = 0.0 ! ! A32 A(7,14,17) 123.6929 -DE/DX = 0.0 ! ! A33 A(7,14,19) 123.4293 -DE/DX = 0.0 ! ! A34 A(17,14,19) 112.8765 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 106.9619 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) -3.923 -DE/DX = 0.0 ! ! D3 D(2,1,8,7) -173.4137 -DE/DX = 0.0 ! ! D4 D(2,1,8,9) -57.1787 -DE/DX = 0.0 ! ! D5 D(2,1,8,15) 64.9288 -DE/DX = 0.0 ! ! D6 D(3,1,8,7) -58.4867 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) 57.7483 -DE/DX = 0.0 ! ! D8 D(3,1,8,15) 179.8558 -DE/DX = 0.0 ! ! D9 D(1,3,5,4) -52.9814 -DE/DX = 0.0 ! ! D10 D(1,3,5,6) 63.5587 -DE/DX = 0.0 ! ! D11 D(1,3,5,12) -175.6714 -DE/DX = 0.0 ! ! D12 D(9,4,5,3) 62.7759 -DE/DX = 0.0 ! ! D13 D(9,4,5,6) -52.3278 -DE/DX = 0.0 ! ! D14 D(9,4,5,12) 178.1604 -DE/DX = 0.0 ! ! D15 D(11,4,5,3) -115.579 -DE/DX = 0.0 ! ! D16 D(11,4,5,6) 129.3174 -DE/DX = 0.0 ! ! D17 D(11,4,5,12) -0.1944 -DE/DX = 0.0 ! ! D18 D(5,4,9,8) -0.0942 -DE/DX = 0.0 ! ! D19 D(5,4,9,16) -177.7654 -DE/DX = 0.0 ! ! D20 D(11,4,9,8) 178.1348 -DE/DX = 0.0 ! ! D21 D(11,4,9,16) 0.4637 -DE/DX = 0.0 ! ! D22 D(3,5,6,7) -62.6885 -DE/DX = 0.0 ! ! D23 D(3,5,6,13) 117.7416 -DE/DX = 0.0 ! ! D24 D(4,5,6,7) 54.2706 -DE/DX = 0.0 ! ! D25 D(4,5,6,13) -125.2993 -DE/DX = 0.0 ! ! D26 D(12,5,6,7) -175.9453 -DE/DX = 0.0 ! ! D27 D(12,5,6,13) 4.4849 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) -6.2329 -DE/DX = 0.0 ! ! D29 D(5,6,7,14) 173.0529 -DE/DX = 0.0 ! ! D30 D(13,6,7,8) 173.3203 -DE/DX = 0.0 ! ! D31 D(13,6,7,14) -7.394 -DE/DX = 0.0 ! ! D32 D(5,6,13,10) -0.6043 -DE/DX = 0.0 ! ! D33 D(5,6,13,18) 179.4461 -DE/DX = 0.0 ! ! D34 D(7,6,13,10) 179.8867 -DE/DX = 0.0 ! ! D35 D(7,6,13,18) -0.0629 -DE/DX = 0.0 ! ! D36 D(6,7,8,1) 66.0232 -DE/DX = 0.0 ! ! D37 D(6,7,8,9) -45.2133 -DE/DX = 0.0 ! ! D38 D(6,7,8,15) -174.5343 -DE/DX = 0.0 ! ! D39 D(14,7,8,1) -113.2816 -DE/DX = 0.0 ! ! D40 D(14,7,8,9) 135.4818 -DE/DX = 0.0 ! ! D41 D(14,7,8,15) 6.1608 -DE/DX = 0.0 ! ! D42 D(6,7,14,17) 179.6625 -DE/DX = 0.0 ! ! D43 D(6,7,14,19) 0.1162 -DE/DX = 0.0 ! ! D44 D(8,7,14,17) -1.1193 -DE/DX = 0.0 ! ! D45 D(8,7,14,19) 179.3344 -DE/DX = 0.0 ! ! D46 D(1,8,9,4) -59.7291 -DE/DX = 0.0 ! ! D47 D(1,8,9,16) 118.1046 -DE/DX = 0.0 ! ! D48 D(7,8,9,4) 50.6873 -DE/DX = 0.0 ! ! D49 D(7,8,9,16) -131.479 -DE/DX = 0.0 ! ! D50 D(15,8,9,4) -179.8558 -DE/DX = 0.0 ! ! D51 D(15,8,9,16) -2.0221 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.369112 0.431231 -0.765880 2 8 0 2.733944 0.270148 -0.284133 3 8 0 0.612607 -1.067986 -1.010218 4 6 0 0.171277 -1.361352 1.336232 5 6 0 -0.401731 -1.457390 -0.055163 6 6 0 -1.526445 -0.428297 -0.185797 7 6 0 -1.070680 0.939923 0.169950 8 6 0 0.334553 0.960018 0.713195 9 6 0 0.541118 -0.127373 1.716508 10 1 0 -3.051571 -1.771590 -0.820834 11 1 0 0.277004 -2.260958 1.924269 12 1 0 -0.676371 -2.481055 -0.378187 13 6 0 -2.759103 -0.761648 -0.567949 14 6 0 -1.799091 2.049831 0.021329 15 1 0 0.656153 1.954015 1.072053 16 1 0 1.002003 0.122783 2.664996 17 1 0 -1.450721 3.035570 0.291332 18 1 0 -3.570050 -0.051707 -0.658258 19 1 0 -2.804035 2.053677 -0.376303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456295 0.000000 3 O 1.696954 2.611106 0.000000 4 C 3.011152 3.443056 2.405548 0.000000 5 C 2.684752 3.587377 1.446598 1.507827 0.000000 6 C 3.075636 4.318380 2.380003 2.463620 1.530059 7 C 2.662166 3.889724 2.873665 2.863309 2.499055 8 C 1.880848 2.688431 2.675867 2.409065 2.641278 9 C 2.675792 2.994841 2.885290 1.343167 2.407639 10 H 4.939421 6.158646 3.735924 3.899741 2.776081 11 H 3.959480 4.161741 3.185440 1.079934 2.241552 12 H 3.579905 4.382717 2.014371 2.216185 1.107999 13 C 4.301662 5.596313 3.414363 3.545797 2.510818 14 C 3.643772 4.879445 4.074452 4.153010 3.776118 15 H 2.491020 2.998644 3.670182 3.361035 3.745320 16 H 3.464220 3.423258 3.882880 2.158327 3.444805 17 H 3.981424 5.048776 4.773942 4.801626 4.626784 18 H 4.963883 6.323282 4.318717 4.437419 3.518226 19 H 4.494358 5.818821 4.671196 4.842281 4.266355 6 7 8 9 10 6 C 0.000000 7 C 1.485363 0.000000 8 C 2.489763 1.506718 0.000000 9 C 2.825621 2.475652 1.493896 0.000000 10 H 2.129253 3.501126 4.613108 4.695633 0.000000 11 H 3.326177 3.890954 3.441613 2.159886 4.342175 12 H 2.230124 3.486979 3.748875 3.377846 2.518105 13 C 1.332895 2.508109 3.765126 4.063558 1.081421 14 C 2.501671 1.335877 2.493754 3.618070 4.108674 15 H 3.467179 2.196389 1.104643 2.181910 5.586624 16 H 3.850164 3.344994 2.226203 1.083800 5.671959 17 H 3.497393 2.133284 2.770034 4.000345 5.187333 18 H 2.131047 2.813558 4.260328 4.748362 1.803677 19 H 2.797986 2.131516 3.497689 4.508535 3.858957 11 12 13 14 15 11 H 0.000000 12 H 2.501733 0.000000 13 C 4.204406 2.707424 0.000000 14 C 5.149199 4.684980 3.028743 0.000000 15 H 4.316946 4.852696 4.661374 2.672344 0.000000 16 H 2.599331 4.342565 5.037864 4.306811 2.451630 17 H 5.805577 5.610795 4.107200 1.079789 2.493633 18 H 5.133231 3.788608 1.081576 2.831006 4.987754 19 H 5.779404 5.009067 2.822198 1.080758 3.752408 16 17 18 19 16 H 0.000000 17 H 4.487144 0.000000 18 H 5.654921 3.863231 0.000000 19 H 5.240589 1.800364 2.258079 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 16 0 1.369112 0.431231 -0.765880 2 8 0 2.733944 0.270148 -0.284133 3 8 0 0.612607 -1.067986 -1.010218 4 6 0 0.171277 -1.361352 1.336232 5 6 0 -0.401731 -1.457390 -0.055163 6 6 0 -1.526445 -0.428297 -0.185797 7 6 0 -1.070680 0.939923 0.169950 8 6 0 0.334553 0.960018 0.713195 9 6 0 0.541118 -0.127373 1.716508 10 1 0 -3.051571 -1.771590 -0.820834 11 1 0 0.277004 -2.260958 1.924269 12 1 0 -0.676371 -2.481055 -0.378187 13 6 0 -2.759103 -0.761648 -0.567949 14 6 0 -1.799091 2.049831 0.021329 15 1 0 0.656153 1.954015 1.072053 16 1 0 1.002003 0.122783 2.664996 17 1 0 -1.450721 3.035570 0.291332 18 1 0 -3.570050 -0.051707 -0.658258 19 1 0 -2.804035 2.053677 -0.376303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651819 0.9800486 0.8638626 1|1| IMPERIAL COLLEGE-CHWS-137|FOpt|RPM6|ZDO|C8H8O2S1|AT3815|30-Nov-20 17|0||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|S,1.369112,0.431231,-0.76588|O,2.733944,0.27 0148,-0.284133|O,0.612607,-1.067986,-1.010218|C,0.171277,-1.361352,1.3 36232|C,-0.401731,-1.45739,-0.055163|C,-1.526445,-0.428297,-0.185797|C ,-1.07068,0.939923,0.16995|C,0.334553,0.960018,0.713195|C,0.541118,-0. 127373,1.716508|H,-3.051571,-1.77159,-0.820834|H,0.277004,-2.260958,1. 924269|H,-0.676371,-2.481055,-0.378187|C,-2.759103,-0.761648,-0.567949 |C,-1.799091,2.049831,0.021329|H,0.656153,1.954015,1.072053|H,1.002003 ,0.122783,2.664996|H,-1.450721,3.03557,0.291332|H,-3.57005,-0.051707,- 0.658258|H,-2.804035,2.053677,-0.376303||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-0.0340881|RMSD=5.062e-009|RMSF=8.438e-006|Dipole=-1.438329,0 .4382912,0.2128166|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C8H8O2S1)]||@ IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 15:52:08 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6optextendopdt2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,1.369112,0.431231,-0.76588 O,0,2.733944,0.270148,-0.284133 O,0,0.612607,-1.067986,-1.010218 C,0,0.171277,-1.361352,1.336232 C,0,-0.401731,-1.45739,-0.055163 C,0,-1.526445,-0.428297,-0.185797 C,0,-1.07068,0.939923,0.16995 C,0,0.334553,0.960018,0.713195 C,0,0.541118,-0.127373,1.716508 H,0,-3.051571,-1.77159,-0.820834 H,0,0.277004,-2.260958,1.924269 H,0,-0.676371,-2.481055,-0.378187 C,0,-2.759103,-0.761648,-0.567949 C,0,-1.799091,2.049831,0.021329 H,0,0.656153,1.954015,1.072053 H,0,1.002003,0.122783,2.664996 H,0,-1.450721,3.03557,0.291332 H,0,-3.57005,-0.051707,-0.658258 H,0,-2.804035,2.053677,-0.376303 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4563 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.697 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.8808 calculate D2E/DX2 analytically ! ! R4 R(3,5) 1.4466 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.5078 calculate D2E/DX2 analytically ! ! R6 R(4,9) 1.3432 calculate D2E/DX2 analytically ! ! R7 R(4,11) 1.0799 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.5301 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.108 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4854 calculate D2E/DX2 analytically ! ! R11 R(6,13) 1.3329 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.5067 calculate D2E/DX2 analytically ! ! R13 R(7,14) 1.3359 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.4939 calculate D2E/DX2 analytically ! ! R15 R(8,15) 1.1046 calculate D2E/DX2 analytically ! ! R16 R(9,16) 1.0838 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(13,18) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(14,17) 1.0798 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.0808 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 111.5746 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 106.6462 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 96.6843 calculate D2E/DX2 analytically ! ! A4 A(1,3,5) 117.0874 calculate D2E/DX2 analytically ! ! A5 A(5,4,9) 115.1134 calculate D2E/DX2 analytically ! ! A6 A(5,4,11) 119.1182 calculate D2E/DX2 analytically ! ! A7 A(9,4,11) 125.7453 calculate D2E/DX2 analytically ! ! A8 A(3,5,4) 109.0028 calculate D2E/DX2 analytically ! ! A9 A(3,5,6) 106.1415 calculate D2E/DX2 analytically ! ! A10 A(3,5,12) 103.2986 calculate D2E/DX2 analytically ! ! A11 A(4,5,6) 108.3785 calculate D2E/DX2 analytically ! ! A12 A(4,5,12) 114.9652 calculate D2E/DX2 analytically ! ! A13 A(6,5,12) 114.475 calculate D2E/DX2 analytically ! ! A14 A(5,6,7) 111.9343 calculate D2E/DX2 analytically ! ! A15 A(5,6,13) 122.4164 calculate D2E/DX2 analytically ! ! A16 A(7,6,13) 125.6478 calculate D2E/DX2 analytically ! ! A17 A(6,7,8) 112.6318 calculate D2E/DX2 analytically ! ! A18 A(6,7,14) 124.8456 calculate D2E/DX2 analytically ! ! A19 A(8,7,14) 122.5186 calculate D2E/DX2 analytically ! ! A20 A(1,8,7) 103.0452 calculate D2E/DX2 analytically ! ! A21 A(1,8,9) 104.3265 calculate D2E/DX2 analytically ! ! A22 A(1,8,15) 110.3841 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 111.1861 calculate D2E/DX2 analytically ! ! A24 A(7,8,15) 113.6192 calculate D2E/DX2 analytically ! ! A25 A(9,8,15) 113.3623 calculate D2E/DX2 analytically ! ! A26 A(4,9,8) 116.1358 calculate D2E/DX2 analytically ! ! A27 A(4,9,16) 125.2338 calculate D2E/DX2 analytically ! ! A28 A(8,9,16) 118.5909 calculate D2E/DX2 analytically ! ! A29 A(6,13,10) 123.4164 calculate D2E/DX2 analytically ! ! A30 A(6,13,18) 123.5851 calculate D2E/DX2 analytically ! ! A31 A(10,13,18) 112.9985 calculate D2E/DX2 analytically ! ! A32 A(7,14,17) 123.6929 calculate D2E/DX2 analytically ! ! A33 A(7,14,19) 123.4293 calculate D2E/DX2 analytically ! ! A34 A(17,14,19) 112.8765 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) 106.9619 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) -3.923 calculate D2E/DX2 analytically ! ! D3 D(2,1,8,7) -173.4137 calculate D2E/DX2 analytically ! ! D4 D(2,1,8,9) -57.1787 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,15) 64.9288 calculate D2E/DX2 analytically ! ! D6 D(3,1,8,7) -58.4867 calculate D2E/DX2 analytically ! ! D7 D(3,1,8,9) 57.7483 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,15) 179.8558 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,4) -52.9814 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,6) 63.5587 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,12) -175.6714 calculate D2E/DX2 analytically ! ! D12 D(9,4,5,3) 62.7759 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,6) -52.3278 calculate D2E/DX2 analytically ! ! D14 D(9,4,5,12) 178.1604 calculate D2E/DX2 analytically ! ! D15 D(11,4,5,3) -115.579 calculate D2E/DX2 analytically ! ! D16 D(11,4,5,6) 129.3174 calculate D2E/DX2 analytically ! ! D17 D(11,4,5,12) -0.1944 calculate D2E/DX2 analytically ! ! D18 D(5,4,9,8) -0.0942 calculate D2E/DX2 analytically ! ! D19 D(5,4,9,16) -177.7654 calculate D2E/DX2 analytically ! ! D20 D(11,4,9,8) 178.1348 calculate D2E/DX2 analytically ! ! D21 D(11,4,9,16) 0.4637 calculate D2E/DX2 analytically ! ! D22 D(3,5,6,7) -62.6885 calculate D2E/DX2 analytically ! ! D23 D(3,5,6,13) 117.7416 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,7) 54.2706 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,13) -125.2993 calculate D2E/DX2 analytically ! ! D26 D(12,5,6,7) -175.9453 calculate D2E/DX2 analytically ! ! D27 D(12,5,6,13) 4.4849 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,8) -6.2329 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,14) 173.0529 calculate D2E/DX2 analytically ! ! D30 D(13,6,7,8) 173.3203 calculate D2E/DX2 analytically ! ! D31 D(13,6,7,14) -7.394 calculate D2E/DX2 analytically ! ! D32 D(5,6,13,10) -0.6043 calculate D2E/DX2 analytically ! ! D33 D(5,6,13,18) 179.4461 calculate D2E/DX2 analytically ! ! D34 D(7,6,13,10) 179.8867 calculate D2E/DX2 analytically ! ! D35 D(7,6,13,18) -0.0629 calculate D2E/DX2 analytically ! ! D36 D(6,7,8,1) 66.0232 calculate D2E/DX2 analytically ! ! D37 D(6,7,8,9) -45.2133 calculate D2E/DX2 analytically ! ! D38 D(6,7,8,15) -174.5343 calculate D2E/DX2 analytically ! ! D39 D(14,7,8,1) -113.2816 calculate D2E/DX2 analytically ! ! D40 D(14,7,8,9) 135.4818 calculate D2E/DX2 analytically ! ! D41 D(14,7,8,15) 6.1608 calculate D2E/DX2 analytically ! ! D42 D(6,7,14,17) 179.6625 calculate D2E/DX2 analytically ! ! D43 D(6,7,14,19) 0.1162 calculate D2E/DX2 analytically ! ! D44 D(8,7,14,17) -1.1193 calculate D2E/DX2 analytically ! ! D45 D(8,7,14,19) 179.3344 calculate D2E/DX2 analytically ! ! D46 D(1,8,9,4) -59.7291 calculate D2E/DX2 analytically ! ! D47 D(1,8,9,16) 118.1046 calculate D2E/DX2 analytically ! ! D48 D(7,8,9,4) 50.6873 calculate D2E/DX2 analytically ! ! D49 D(7,8,9,16) -131.479 calculate D2E/DX2 analytically ! ! D50 D(15,8,9,4) -179.8558 calculate D2E/DX2 analytically ! ! D51 D(15,8,9,16) -2.0221 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 16 0 1.369112 0.431231 -0.765880 2 8 0 2.733944 0.270148 -0.284133 3 8 0 0.612607 -1.067986 -1.010218 4 6 0 0.171277 -1.361352 1.336232 5 6 0 -0.401731 -1.457390 -0.055163 6 6 0 -1.526445 -0.428297 -0.185797 7 6 0 -1.070680 0.939923 0.169950 8 6 0 0.334553 0.960018 0.713195 9 6 0 0.541118 -0.127373 1.716508 10 1 0 -3.051571 -1.771590 -0.820834 11 1 0 0.277004 -2.260958 1.924269 12 1 0 -0.676371 -2.481055 -0.378187 13 6 0 -2.759103 -0.761648 -0.567949 14 6 0 -1.799091 2.049831 0.021329 15 1 0 0.656153 1.954015 1.072053 16 1 0 1.002003 0.122783 2.664996 17 1 0 -1.450721 3.035570 0.291332 18 1 0 -3.570050 -0.051707 -0.658258 19 1 0 -2.804035 2.053677 -0.376303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456295 0.000000 3 O 1.696954 2.611106 0.000000 4 C 3.011152 3.443056 2.405548 0.000000 5 C 2.684752 3.587377 1.446598 1.507827 0.000000 6 C 3.075636 4.318380 2.380003 2.463620 1.530059 7 C 2.662166 3.889724 2.873665 2.863309 2.499055 8 C 1.880848 2.688431 2.675867 2.409065 2.641278 9 C 2.675792 2.994841 2.885290 1.343167 2.407639 10 H 4.939421 6.158646 3.735924 3.899741 2.776081 11 H 3.959480 4.161741 3.185440 1.079934 2.241552 12 H 3.579905 4.382717 2.014371 2.216185 1.107999 13 C 4.301662 5.596313 3.414363 3.545797 2.510818 14 C 3.643772 4.879445 4.074452 4.153010 3.776118 15 H 2.491020 2.998644 3.670182 3.361035 3.745320 16 H 3.464220 3.423258 3.882880 2.158327 3.444805 17 H 3.981424 5.048776 4.773942 4.801626 4.626784 18 H 4.963883 6.323282 4.318717 4.437419 3.518226 19 H 4.494358 5.818821 4.671196 4.842281 4.266355 6 7 8 9 10 6 C 0.000000 7 C 1.485363 0.000000 8 C 2.489763 1.506718 0.000000 9 C 2.825621 2.475652 1.493896 0.000000 10 H 2.129253 3.501126 4.613108 4.695633 0.000000 11 H 3.326177 3.890954 3.441613 2.159886 4.342175 12 H 2.230124 3.486979 3.748875 3.377846 2.518105 13 C 1.332895 2.508109 3.765126 4.063558 1.081421 14 C 2.501671 1.335877 2.493754 3.618070 4.108674 15 H 3.467179 2.196389 1.104643 2.181910 5.586624 16 H 3.850164 3.344994 2.226203 1.083800 5.671959 17 H 3.497393 2.133284 2.770034 4.000345 5.187333 18 H 2.131047 2.813558 4.260328 4.748362 1.803677 19 H 2.797986 2.131516 3.497689 4.508535 3.858957 11 12 13 14 15 11 H 0.000000 12 H 2.501733 0.000000 13 C 4.204406 2.707424 0.000000 14 C 5.149199 4.684980 3.028743 0.000000 15 H 4.316946 4.852696 4.661374 2.672344 0.000000 16 H 2.599331 4.342565 5.037864 4.306811 2.451630 17 H 5.805577 5.610795 4.107200 1.079789 2.493633 18 H 5.133231 3.788608 1.081576 2.831006 4.987754 19 H 5.779404 5.009067 2.822198 1.080758 3.752408 16 17 18 19 16 H 0.000000 17 H 4.487144 0.000000 18 H 5.654921 3.863231 0.000000 19 H 5.240589 1.800364 2.258079 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 16 0 1.369112 0.431231 -0.765880 2 8 0 2.733944 0.270148 -0.284133 3 8 0 0.612607 -1.067986 -1.010218 4 6 0 0.171277 -1.361352 1.336232 5 6 0 -0.401731 -1.457390 -0.055163 6 6 0 -1.526445 -0.428297 -0.185797 7 6 0 -1.070680 0.939923 0.169950 8 6 0 0.334553 0.960018 0.713195 9 6 0 0.541118 -0.127373 1.716508 10 1 0 -3.051571 -1.771590 -0.820834 11 1 0 0.277004 -2.260958 1.924269 12 1 0 -0.676371 -2.481055 -0.378187 13 6 0 -2.759103 -0.761648 -0.567949 14 6 0 -1.799091 2.049831 0.021329 15 1 0 0.656153 1.954015 1.072053 16 1 0 1.002003 0.122783 2.664996 17 1 0 -1.450721 3.035570 0.291332 18 1 0 -3.570050 -0.051707 -0.658258 19 1 0 -2.804035 2.053677 -0.376303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651819 0.9800486 0.8638626 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 351.2264778501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6optextendopdt2.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=1902639. 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) = -0.340880978660E-01 A.U. after 2 cycles NFock= 1 Conv=0.68D-09 -V/T= 0.9990 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=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 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 -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.812493 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.659602 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.572709 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269315 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838369 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047431 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.909697 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.422856 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.062008 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.841006 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.830683 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850706 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.320848 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.384550 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.818491 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845601 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.838194 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840579 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.834863 Mulliken charges: 1 1 S 1.187507 2 O -0.659602 3 O -0.572709 4 C -0.269315 5 C 0.161631 6 C -0.047431 7 C 0.090303 8 C -0.422856 9 C -0.062008 10 H 0.158994 11 H 0.169317 12 H 0.149294 13 C -0.320848 14 C -0.384550 15 H 0.181509 16 H 0.154399 17 H 0.161806 18 H 0.159421 19 H 0.165137 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.187507 2 O -0.659602 3 O -0.572709 4 C -0.099998 5 C 0.310925 6 C -0.047431 7 C 0.090303 8 C -0.241346 9 C 0.092391 13 C -0.002433 14 C -0.057606 APT charges: 1 1 S 1.476253 2 O -0.775103 3 O -0.777550 4 C -0.387702 5 C 0.368123 6 C -0.057780 7 C 0.227688 8 C -0.587319 9 C 0.005143 10 H 0.206537 11 H 0.204253 12 H 0.105456 13 C -0.411256 14 C -0.514758 15 H 0.174033 16 H 0.172483 17 H 0.210540 18 H 0.174688 19 H 0.186285 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.476253 2 O -0.775103 3 O -0.777550 4 C -0.183449 5 C 0.473578 6 C -0.057780 7 C 0.227688 8 C -0.413286 9 C 0.177626 13 C -0.030031 14 C -0.117933 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264778501D+02 E-N=-6.304227790655D+02 KE=-3.450288697236D+01 Exact polarizability: 118.140 7.060 107.593 5.891 8.024 57.159 Approx polarizability: 88.057 8.803 85.171 7.798 8.351 44.199 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 --- -0.6129 -0.2260 -0.1765 0.6696 0.9815 1.3031 Low frequencies --- 61.5203 114.7517 173.0966 Diagonal vibrational polarizability: 21.1069090 26.0208609 22.2791514 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 -- 61.5203 114.7517 173.0966 Red. masses -- 3.9445 6.6752 5.4262 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3074 3.4164 5.5004 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.05 0.04 -0.11 0.03 0.02 0.10 -0.08 -0.04 2 8 0.00 -0.02 0.10 0.01 0.31 -0.26 0.10 0.25 0.05 3 8 -0.02 0.10 -0.09 0.06 -0.10 0.13 0.15 -0.12 0.05 4 6 0.02 -0.06 -0.09 -0.09 -0.13 0.07 -0.20 0.00 -0.03 5 6 0.01 0.01 -0.09 -0.03 -0.06 0.05 -0.03 0.00 -0.10 6 6 -0.03 -0.02 0.04 0.02 0.00 0.01 -0.01 0.03 -0.10 7 6 0.01 -0.01 -0.05 0.07 -0.02 0.03 0.01 0.02 -0.09 8 6 -0.02 -0.02 0.03 0.02 -0.11 0.15 0.02 -0.03 -0.12 9 6 -0.03 -0.07 -0.02 -0.03 -0.16 0.10 -0.13 -0.01 -0.06 10 1 -0.13 -0.07 0.38 -0.03 0.10 -0.09 -0.17 0.02 0.30 11 1 0.04 -0.09 -0.14 -0.15 -0.15 0.05 -0.35 0.03 0.03 12 1 0.03 0.02 -0.16 -0.07 -0.03 0.00 -0.06 0.01 -0.12 13 6 -0.10 -0.06 0.30 0.02 0.08 -0.06 -0.10 0.02 0.21 14 6 0.09 0.01 -0.26 0.22 0.05 -0.19 -0.06 0.01 0.18 15 1 -0.05 -0.03 0.10 0.04 -0.14 0.22 0.06 -0.03 -0.14 16 1 -0.04 -0.11 0.00 -0.03 -0.21 0.12 -0.20 0.01 -0.03 17 1 0.11 0.03 -0.34 0.28 0.03 -0.22 -0.06 -0.02 0.28 18 1 -0.13 -0.08 0.45 0.06 0.12 -0.08 -0.12 0.03 0.37 19 1 0.13 0.02 -0.36 0.28 0.13 -0.36 -0.11 0.03 0.30 4 5 6 A A A Frequencies -- 217.1310 288.5259 300.3964 Red. masses -- 6.8224 8.0464 3.0534 Frc consts -- 0.1895 0.3947 0.1623 IR Inten -- 19.7619 10.7119 2.0120 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.13 -0.05 0.20 -0.03 0.06 -0.02 0.01 0.03 2 8 -0.11 0.29 0.34 0.29 0.11 -0.15 -0.01 -0.05 -0.02 3 8 -0.13 -0.05 -0.05 -0.23 0.23 0.03 0.12 -0.09 0.07 4 6 0.18 -0.04 -0.05 -0.07 0.00 0.06 0.08 -0.02 -0.05 5 6 -0.07 -0.04 0.06 -0.14 0.01 0.09 0.01 -0.01 -0.03 6 6 -0.04 0.00 0.07 -0.18 -0.08 0.10 0.04 0.01 -0.02 7 6 -0.01 -0.01 0.04 -0.02 -0.11 0.03 0.00 0.02 0.01 8 6 0.00 -0.02 -0.06 0.03 -0.04 -0.03 -0.03 0.03 0.04 9 6 0.23 -0.03 -0.11 0.08 -0.02 -0.02 0.06 -0.02 -0.03 10 1 -0.09 0.13 -0.13 -0.23 0.10 -0.16 -0.27 0.33 -0.01 11 1 0.36 -0.05 -0.10 -0.13 0.01 0.10 0.20 -0.04 -0.10 12 1 -0.13 -0.03 0.10 -0.01 0.00 0.02 -0.04 0.00 -0.03 13 6 -0.03 0.10 -0.08 -0.16 0.06 -0.11 -0.04 0.25 0.04 14 6 0.06 0.03 -0.05 -0.12 -0.19 -0.07 -0.19 -0.11 -0.08 15 1 0.05 -0.02 -0.10 -0.08 -0.01 -0.03 -0.05 0.03 0.06 16 1 0.47 -0.04 -0.23 0.22 -0.03 -0.08 0.15 -0.06 -0.07 17 1 0.13 0.03 -0.12 -0.20 -0.11 -0.26 -0.41 -0.03 -0.10 18 1 0.04 0.17 -0.15 -0.06 0.16 -0.22 0.09 0.42 0.16 19 1 0.06 0.07 -0.04 -0.15 -0.35 0.01 -0.16 -0.34 -0.16 7 8 9 A A A Frequencies -- 349.0637 362.3153 394.3632 Red. masses -- 3.9286 4.6307 2.7057 Frc consts -- 0.2820 0.3582 0.2479 IR Inten -- 8.4715 12.1475 5.3243 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.09 0.03 -0.02 0.14 -0.11 0.00 0.02 0.05 2 8 0.00 -0.08 0.00 -0.12 -0.04 0.12 0.03 0.00 -0.04 3 8 0.12 -0.04 0.20 0.00 0.07 0.02 0.02 -0.01 0.01 4 6 -0.06 -0.02 -0.02 -0.17 0.02 0.13 0.16 0.03 -0.03 5 6 -0.10 0.04 0.00 0.05 -0.07 0.03 0.03 -0.05 0.02 6 6 -0.11 0.02 -0.05 0.02 -0.13 -0.01 -0.06 -0.12 -0.06 7 6 -0.07 0.00 -0.03 0.11 -0.16 -0.03 -0.06 -0.11 -0.10 8 6 -0.04 0.00 -0.05 0.11 -0.04 -0.08 -0.08 -0.01 -0.04 9 6 0.23 -0.06 -0.16 0.05 0.00 0.00 -0.07 0.08 0.02 10 1 0.03 -0.17 0.01 -0.29 0.20 -0.01 -0.37 0.13 0.05 11 1 -0.05 -0.02 -0.03 -0.51 0.10 0.30 0.42 0.02 -0.08 12 1 -0.09 0.05 -0.06 0.21 -0.10 0.00 0.09 -0.08 0.08 13 6 -0.09 -0.12 -0.03 -0.05 0.11 0.00 -0.13 0.07 -0.02 14 6 0.04 0.08 0.02 0.11 -0.16 0.02 0.12 0.03 0.07 15 1 -0.14 0.01 0.04 0.05 -0.03 -0.05 -0.18 0.04 -0.08 16 1 0.63 -0.12 -0.34 0.04 0.04 -0.01 -0.18 0.16 0.06 17 1 0.16 0.03 0.05 0.14 -0.17 0.01 0.37 -0.09 0.20 18 1 -0.18 -0.23 -0.05 0.12 0.32 0.04 0.03 0.26 -0.04 19 1 0.04 0.22 0.03 0.08 -0.15 0.10 0.11 0.33 0.13 10 11 12 A A A Frequencies -- 445.7064 470.3731 529.7507 Red. masses -- 3.3156 3.8525 3.1601 Frc consts -- 0.3881 0.5022 0.5225 IR Inten -- 15.1675 4.3072 20.8775 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.02 -0.10 -0.04 -0.06 0.08 -0.05 0.03 0.14 2 8 0.02 -0.03 0.02 0.01 0.02 -0.03 0.01 0.02 -0.03 3 8 0.12 -0.03 0.04 0.05 -0.08 -0.13 -0.06 -0.05 -0.03 4 6 0.02 -0.04 -0.02 -0.09 0.22 -0.07 -0.05 -0.02 -0.05 5 6 0.03 0.02 -0.02 0.02 0.04 -0.14 0.00 -0.14 -0.04 6 6 -0.08 -0.03 0.21 -0.05 -0.04 -0.05 0.07 -0.04 0.13 7 6 -0.14 -0.01 0.21 -0.01 -0.11 0.17 0.03 0.02 -0.05 8 6 -0.04 -0.03 -0.06 0.03 0.08 0.09 0.05 0.09 -0.12 9 6 -0.11 -0.01 -0.01 0.12 0.12 0.05 -0.03 0.01 -0.18 10 1 0.08 0.12 -0.53 0.02 0.06 -0.48 0.09 0.04 -0.06 11 1 0.06 -0.05 -0.04 -0.32 0.22 -0.01 -0.16 0.07 0.12 12 1 0.03 0.04 -0.11 0.05 -0.01 0.01 -0.05 -0.12 -0.04 13 6 -0.02 0.03 -0.04 -0.07 -0.02 -0.02 0.10 0.02 0.01 14 6 0.00 0.05 -0.04 0.08 -0.08 -0.01 0.01 0.02 0.01 15 1 0.02 -0.04 -0.09 -0.01 0.14 -0.06 0.01 0.08 -0.05 16 1 -0.28 0.06 0.05 0.21 0.01 0.03 -0.05 0.03 -0.17 17 1 0.24 0.09 -0.48 0.13 -0.08 -0.06 0.23 0.08 -0.51 18 1 -0.06 0.01 0.21 -0.18 -0.08 0.47 0.15 0.06 -0.02 19 1 -0.08 0.09 0.19 0.13 -0.04 -0.13 -0.21 -0.04 0.58 13 14 15 A A A Frequencies -- 560.0043 609.5822 615.3919 Red. masses -- 2.6953 2.2199 1.6003 Frc consts -- 0.4980 0.4860 0.3571 IR Inten -- 8.0563 10.6983 7.2843 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 -0.01 0.01 0.03 0.01 0.02 0.04 0.00 2 8 -0.03 0.00 0.03 0.02 0.00 0.00 0.02 0.00 0.01 3 8 0.00 -0.06 0.08 0.03 -0.10 -0.14 0.00 -0.09 -0.03 4 6 0.07 0.03 -0.10 0.00 0.02 0.07 -0.03 0.03 -0.06 5 6 -0.11 0.07 -0.03 0.07 0.09 0.00 -0.03 -0.04 -0.03 6 6 -0.10 0.06 -0.01 -0.04 0.02 -0.01 -0.03 -0.02 0.10 7 6 0.16 -0.02 -0.03 -0.05 0.02 -0.03 -0.01 -0.02 0.10 8 6 0.15 0.02 0.01 -0.03 -0.12 0.01 0.01 0.06 0.01 9 6 -0.06 0.02 0.07 0.09 -0.03 0.12 -0.02 0.02 -0.04 10 1 0.08 -0.13 0.07 -0.15 -0.06 0.38 -0.11 -0.10 0.48 11 1 0.32 -0.04 -0.26 -0.22 -0.02 0.06 -0.06 0.05 -0.01 12 1 -0.19 0.08 0.00 0.00 0.07 0.11 -0.07 -0.03 -0.02 13 6 -0.08 -0.05 -0.03 -0.04 0.01 -0.01 0.00 -0.01 -0.01 14 6 0.05 -0.11 0.01 -0.05 0.04 -0.01 0.02 -0.01 0.00 15 1 0.17 0.01 0.02 -0.05 -0.10 0.01 0.02 0.06 0.00 16 1 -0.27 -0.02 0.17 0.12 0.02 0.08 -0.09 -0.02 0.00 17 1 0.00 -0.01 -0.34 0.14 0.09 -0.45 -0.11 -0.05 0.29 18 1 -0.18 -0.19 -0.17 0.05 0.07 -0.40 0.15 0.08 -0.60 19 1 -0.10 -0.37 0.36 -0.23 0.00 0.44 0.17 0.03 -0.39 16 17 18 A A A Frequencies -- 629.4938 699.5867 752.8091 Red. masses -- 2.6792 3.4280 4.6442 Frc consts -- 0.6255 0.9885 1.5507 IR Inten -- 58.3111 41.8992 4.2595 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.12 0.02 -0.08 -0.04 0.10 0.01 -0.02 -0.03 2 8 0.05 0.01 0.02 -0.04 0.01 -0.02 -0.01 0.00 0.00 3 8 -0.12 -0.19 -0.08 0.09 0.09 0.00 0.08 -0.03 -0.07 4 6 0.04 -0.03 0.06 0.06 -0.02 0.02 -0.05 0.03 -0.02 5 6 -0.03 -0.02 0.04 0.08 0.11 -0.03 0.02 0.03 -0.02 6 6 -0.01 0.03 -0.01 -0.09 0.03 0.12 -0.11 -0.07 0.35 7 6 0.00 0.02 -0.04 0.01 0.02 -0.02 0.12 0.04 -0.34 8 6 0.04 -0.06 -0.08 0.13 -0.15 -0.23 -0.06 0.07 0.15 9 6 0.00 -0.02 0.02 0.04 -0.02 -0.01 0.00 0.00 0.05 10 1 0.17 0.06 -0.47 0.03 -0.01 -0.05 0.09 0.07 -0.45 11 1 0.02 -0.02 0.07 -0.27 -0.02 0.08 -0.09 0.00 -0.06 12 1 -0.20 -0.04 0.24 0.10 0.14 -0.12 0.05 0.05 -0.11 13 6 -0.01 0.00 0.00 -0.05 0.01 -0.02 -0.02 0.00 -0.03 14 6 -0.02 0.02 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.03 15 1 0.02 -0.06 -0.02 0.25 -0.12 -0.34 -0.19 0.05 0.26 16 1 -0.11 0.09 0.04 -0.31 0.21 0.08 0.31 -0.19 -0.05 17 1 -0.19 -0.02 0.32 -0.24 -0.02 0.33 -0.10 -0.07 0.41 18 1 -0.17 -0.13 0.46 -0.08 -0.04 -0.14 -0.02 0.00 -0.01 19 1 0.10 0.02 -0.32 0.12 -0.04 -0.37 -0.03 0.07 0.06 19 20 21 A A A Frequencies -- 819.6463 841.1120 860.3330 Red. masses -- 2.2645 3.9867 1.9116 Frc consts -- 0.8964 1.6618 0.8337 IR Inten -- 11.3629 4.8998 7.3612 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.01 0.01 0.02 -0.02 -0.01 0.01 0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 3 8 0.00 0.00 0.00 -0.08 0.01 0.15 0.03 0.02 -0.03 4 6 -0.11 0.07 -0.01 0.03 0.16 -0.21 -0.08 0.03 0.03 5 6 -0.08 0.08 -0.02 -0.08 -0.13 -0.11 0.01 -0.13 -0.01 6 6 0.07 0.04 0.06 0.06 -0.07 0.04 -0.03 -0.08 -0.01 7 6 -0.02 -0.08 0.00 -0.07 0.04 -0.06 0.02 0.10 0.03 8 6 -0.06 -0.13 -0.10 0.04 -0.13 -0.01 0.09 -0.03 -0.02 9 6 -0.06 0.03 0.07 0.15 0.00 0.19 -0.04 0.02 0.06 10 1 0.21 0.01 0.07 -0.11 0.06 -0.05 -0.27 0.02 -0.07 11 1 0.51 -0.09 -0.37 -0.43 0.12 -0.16 0.51 -0.01 -0.13 12 1 -0.14 0.10 -0.04 -0.03 -0.15 -0.08 0.22 -0.17 -0.02 13 6 0.12 0.04 0.04 0.09 -0.03 0.02 -0.06 -0.06 -0.03 14 6 0.02 -0.08 0.00 -0.09 0.08 -0.03 -0.01 0.11 0.01 15 1 -0.07 -0.07 -0.23 0.04 -0.11 -0.09 0.34 -0.06 -0.12 16 1 0.48 0.01 -0.20 -0.31 -0.09 0.41 0.39 -0.10 -0.11 17 1 0.16 -0.15 0.08 0.03 0.03 0.04 -0.30 0.22 -0.07 18 1 0.13 0.03 -0.01 0.24 0.17 0.07 0.05 0.08 0.02 19 1 0.04 0.05 -0.02 -0.10 0.27 0.03 -0.01 -0.15 -0.05 22 23 24 A A A Frequencies -- 930.1067 947.8031 965.3815 Red. masses -- 1.7852 1.5816 1.5880 Frc consts -- 0.9099 0.8371 0.8720 IR Inten -- 7.6676 4.3798 1.9363 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 2 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 8 -0.02 -0.02 0.00 -0.02 -0.01 0.03 0.03 0.01 -0.03 4 6 -0.04 -0.03 0.02 0.05 0.01 -0.04 -0.12 0.03 0.05 5 6 0.00 0.17 0.03 0.00 0.05 -0.01 -0.03 -0.02 0.01 6 6 0.02 -0.05 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 7 6 -0.02 0.00 0.00 0.04 0.00 0.01 0.01 0.00 -0.01 8 6 0.07 0.07 0.00 -0.11 -0.06 -0.02 -0.06 -0.03 0.01 9 6 0.01 -0.04 -0.03 -0.04 0.02 -0.01 0.14 -0.01 -0.06 10 1 -0.55 0.12 -0.12 -0.24 0.06 -0.06 0.04 0.00 -0.01 11 1 0.10 -0.16 -0.21 -0.30 0.04 0.06 0.49 -0.03 -0.16 12 1 -0.13 0.16 0.07 -0.08 0.06 0.02 0.02 -0.02 -0.01 13 6 0.04 -0.13 -0.01 0.03 -0.06 0.00 0.01 0.01 0.01 14 6 -0.04 -0.01 -0.02 0.12 0.05 0.05 0.04 0.03 0.02 15 1 0.13 0.03 0.03 -0.25 -0.02 0.04 -0.26 0.00 0.12 16 1 -0.16 -0.06 0.06 0.14 0.09 -0.12 -0.64 0.18 0.26 17 1 0.13 -0.07 0.05 -0.42 0.24 -0.13 -0.17 0.10 -0.06 18 1 0.42 0.40 0.18 0.20 0.18 0.08 0.00 -0.01 -0.01 19 1 -0.03 0.19 0.00 0.10 -0.57 -0.03 0.03 -0.22 -0.01 25 26 27 A A A Frequencies -- 1027.2308 1030.3091 1041.7779 Red. masses -- 3.5216 1.3596 1.3570 Frc consts -- 2.1894 0.8503 0.8677 IR Inten -- 105.1001 35.1260 108.4722 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.18 0.08 -0.15 0.00 0.00 0.00 0.01 0.00 -0.01 4 6 0.07 0.00 -0.02 0.00 0.01 0.00 0.01 -0.01 0.01 5 6 -0.29 -0.11 0.15 0.01 0.00 0.00 -0.02 -0.01 -0.01 6 6 0.01 0.05 -0.01 -0.01 0.00 0.02 -0.01 0.00 0.05 7 6 0.03 0.01 0.00 0.02 0.01 -0.05 0.00 0.00 0.01 8 6 -0.02 -0.07 0.04 0.01 0.00 -0.01 -0.01 0.00 0.01 9 6 0.00 0.04 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.18 0.06 -0.15 -0.05 -0.04 0.20 -0.19 -0.10 0.62 11 1 -0.13 0.27 0.45 0.01 0.00 -0.01 0.00 0.01 0.04 12 1 -0.52 0.07 -0.03 0.02 0.00 0.00 -0.06 0.03 -0.11 13 6 0.03 -0.07 0.02 0.01 0.01 -0.05 0.04 0.02 -0.15 14 6 -0.03 -0.03 0.01 -0.06 -0.02 0.15 0.02 0.00 -0.04 15 1 0.17 -0.07 -0.10 -0.06 -0.02 0.10 0.03 0.02 -0.08 16 1 -0.09 0.07 0.03 0.02 0.00 -0.01 -0.01 0.04 0.01 17 1 0.14 -0.06 -0.06 0.24 0.08 -0.60 -0.07 -0.03 0.19 18 1 0.20 0.16 0.04 -0.06 -0.04 0.20 -0.15 -0.10 0.63 19 1 0.01 0.11 -0.05 0.24 0.09 -0.61 -0.07 -0.03 0.19 28 29 30 A A A Frequencies -- 1069.4492 1076.7642 1086.2638 Red. masses -- 1.7458 4.2549 1.6085 Frc consts -- 1.1764 2.9066 1.1182 IR Inten -- 36.4381 180.4191 53.6661 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.00 -0.17 0.02 -0.05 -0.06 -0.01 -0.02 2 8 0.01 0.00 0.00 0.34 -0.04 0.11 0.12 -0.01 0.04 3 8 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 4 6 -0.03 0.07 -0.13 -0.01 -0.03 -0.03 0.02 0.03 0.03 5 6 0.03 0.05 0.14 0.00 0.04 0.06 0.01 -0.01 -0.07 6 6 0.00 -0.02 0.01 0.02 -0.03 0.00 -0.01 0.03 0.00 7 6 -0.01 0.00 0.01 -0.03 -0.03 -0.04 0.01 0.02 0.03 8 6 0.03 -0.08 0.00 -0.06 0.07 0.02 0.06 -0.05 -0.02 9 6 -0.05 0.00 -0.09 0.03 -0.04 0.02 -0.02 0.03 -0.01 10 1 0.05 -0.03 0.10 0.13 -0.02 0.01 -0.09 0.02 -0.02 11 1 -0.03 0.11 -0.05 -0.17 -0.18 -0.22 0.14 0.15 0.19 12 1 0.24 -0.19 0.70 0.15 -0.01 0.04 0.00 0.06 -0.26 13 6 0.00 0.02 -0.02 0.00 0.03 0.01 0.00 -0.02 0.00 14 6 0.00 0.00 -0.02 0.04 0.01 0.04 -0.02 -0.01 -0.02 15 1 0.04 -0.21 0.37 0.23 0.21 -0.65 -0.27 -0.21 0.75 16 1 -0.05 -0.33 0.00 -0.09 -0.20 0.11 0.07 0.27 -0.12 17 1 -0.02 -0.01 0.06 -0.10 0.08 -0.10 0.05 -0.05 0.08 18 1 -0.07 -0.05 0.10 -0.06 -0.05 -0.02 0.05 0.05 -0.01 19 1 -0.03 0.01 0.05 0.05 -0.19 -0.05 -0.03 0.10 0.04 31 32 33 A A A Frequencies -- 1115.4252 1146.6067 1192.4125 Red. masses -- 1.7667 1.1696 1.2257 Frc consts -- 1.2951 0.9060 1.0268 IR Inten -- 89.1249 1.9936 3.3023 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 2 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 8 -0.05 -0.03 0.04 -0.01 0.00 0.01 -0.01 -0.04 -0.01 4 6 -0.01 0.03 -0.01 -0.02 0.01 -0.02 0.02 -0.01 -0.01 5 6 0.07 0.03 -0.04 0.07 0.01 0.03 -0.08 0.03 0.05 6 6 -0.02 0.03 0.01 0.00 0.03 0.00 -0.01 0.04 -0.01 7 6 0.04 0.02 -0.02 -0.05 -0.03 -0.02 0.04 0.02 0.02 8 6 -0.11 -0.10 0.12 0.06 -0.02 -0.01 -0.01 -0.01 -0.01 9 6 0.01 0.03 -0.11 -0.01 0.01 0.00 0.00 0.00 0.00 10 1 -0.07 0.02 -0.03 -0.02 0.01 -0.01 -0.02 0.00 -0.01 11 1 0.20 0.28 0.32 0.25 0.29 0.39 0.00 0.06 0.09 12 1 0.08 0.05 -0.16 -0.25 0.17 -0.24 0.85 -0.11 -0.35 13 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 14 6 -0.01 -0.03 0.01 0.01 0.01 0.00 -0.01 -0.02 -0.01 15 1 0.72 -0.24 -0.21 -0.27 0.13 -0.13 -0.22 0.10 -0.12 16 1 -0.11 0.08 -0.05 -0.01 -0.63 0.17 -0.03 -0.12 0.04 17 1 0.13 -0.07 -0.02 -0.07 0.04 -0.02 0.06 -0.04 0.02 18 1 0.04 0.04 0.00 0.01 0.01 0.00 0.09 0.08 0.04 19 1 0.00 0.01 0.00 0.00 -0.05 -0.01 0.00 0.05 0.01 34 35 36 A A A Frequencies -- 1198.2815 1230.0029 1262.9237 Red. masses -- 1.9597 2.0917 1.8213 Frc consts -- 1.6579 1.8645 1.7115 IR Inten -- 21.0865 8.1095 42.6330 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 2 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 8 0.00 0.03 0.02 -0.01 -0.02 -0.02 -0.01 -0.01 0.01 4 6 -0.02 -0.02 -0.01 -0.04 0.05 -0.07 -0.02 -0.01 -0.05 5 6 0.09 -0.09 -0.07 0.14 -0.10 0.21 0.02 0.03 0.04 6 6 -0.07 0.17 0.02 -0.02 0.08 -0.02 0.02 -0.06 -0.01 7 6 0.11 0.06 0.04 0.04 0.03 0.03 0.00 -0.01 0.00 8 6 -0.05 -0.02 -0.01 -0.04 -0.03 -0.02 0.13 -0.11 0.16 9 6 0.01 -0.03 0.02 0.01 0.04 -0.01 -0.04 0.02 -0.07 10 1 -0.30 0.06 -0.05 -0.20 0.05 -0.06 0.07 -0.02 0.01 11 1 0.08 0.03 0.06 -0.22 -0.27 -0.51 0.00 0.02 -0.01 12 1 -0.04 -0.22 0.57 -0.19 0.23 -0.59 -0.06 0.06 -0.02 13 6 -0.01 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 0.02 0.00 14 6 -0.02 -0.05 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 -0.01 15 1 -0.41 0.23 -0.34 -0.01 -0.05 0.06 -0.41 0.28 -0.42 16 1 0.01 0.03 -0.01 0.00 0.05 -0.02 0.02 0.53 -0.22 17 1 0.21 -0.13 0.06 0.12 -0.07 0.04 -0.22 0.12 -0.08 18 1 0.10 0.11 0.04 -0.07 -0.06 0.00 -0.04 -0.04 -0.01 19 1 0.00 0.11 0.00 0.00 0.00 0.00 -0.04 0.29 0.04 37 38 39 A A A Frequencies -- 1311.2798 1313.6122 1330.6805 Red. masses -- 2.1599 2.4599 1.2073 Frc consts -- 2.1881 2.5010 1.2595 IR Inten -- 13.9202 7.3922 18.6842 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.07 0.03 0.16 0.04 0.01 0.09 0.01 0.00 0.01 5 6 -0.05 0.00 -0.08 0.01 -0.08 -0.04 -0.02 0.01 -0.01 6 6 0.03 -0.07 0.00 -0.08 0.17 0.01 0.03 0.01 0.01 7 6 0.10 0.06 0.04 -0.15 -0.10 -0.07 -0.07 0.01 -0.02 8 6 -0.03 -0.10 0.02 0.10 -0.04 0.09 0.05 -0.02 0.04 9 6 -0.02 0.13 -0.11 -0.02 0.09 -0.08 -0.01 0.01 -0.02 10 1 -0.16 0.05 -0.03 0.35 -0.13 0.07 -0.39 0.16 -0.08 11 1 -0.19 -0.29 -0.35 -0.15 -0.26 -0.32 -0.01 -0.02 -0.02 12 1 -0.10 0.00 0.00 0.12 -0.11 0.05 0.07 -0.03 0.03 13 6 0.00 0.01 0.00 0.00 -0.03 -0.01 0.04 0.01 0.01 14 6 -0.02 -0.02 -0.01 0.02 0.01 0.01 -0.02 0.05 0.00 15 1 -0.16 0.00 -0.06 0.12 -0.03 0.02 -0.07 0.05 -0.06 16 1 -0.07 -0.63 0.14 0.00 -0.13 0.00 0.00 0.04 -0.02 17 1 -0.09 0.04 -0.04 -0.01 0.00 0.00 0.46 -0.17 0.16 18 1 -0.16 -0.20 -0.09 0.39 0.47 0.18 -0.24 -0.33 -0.12 19 1 -0.02 0.29 0.04 0.00 -0.26 -0.03 -0.01 -0.57 -0.08 40 41 42 A A A Frequencies -- 1350.1949 1734.3086 1790.8074 Red. masses -- 1.4351 8.5857 9.7849 Frc consts -- 1.5414 15.2152 18.4885 IR Inten -- 48.4848 12.5757 9.0874 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.17 0.52 0.21 0.00 0.01 0.00 5 6 0.01 0.02 0.01 -0.02 -0.04 0.00 -0.01 -0.01 -0.01 6 6 -0.01 -0.11 -0.02 -0.01 0.01 0.00 0.24 0.00 0.07 7 6 0.07 0.09 0.04 0.00 -0.02 0.00 -0.37 0.53 -0.08 8 6 -0.01 -0.03 0.00 0.01 0.05 0.01 0.05 -0.02 0.02 9 6 0.00 0.00 -0.01 -0.15 -0.55 -0.12 0.01 -0.02 0.00 10 1 0.51 -0.21 0.10 0.00 0.00 0.00 0.01 -0.12 -0.02 11 1 0.00 0.01 0.00 -0.05 0.22 -0.22 0.00 0.01 -0.01 12 1 -0.15 0.06 -0.04 -0.07 0.09 -0.19 0.02 -0.03 -0.01 13 6 -0.07 0.00 -0.02 0.01 0.00 0.00 -0.20 -0.05 -0.06 14 6 -0.05 0.04 -0.01 0.00 0.01 0.00 0.29 -0.43 0.06 15 1 -0.16 0.06 -0.07 -0.07 0.08 -0.22 -0.10 0.04 -0.05 16 1 -0.01 -0.04 0.01 -0.11 -0.02 -0.30 0.00 0.02 0.00 17 1 0.47 -0.17 0.16 0.00 0.01 0.00 -0.10 -0.25 -0.08 18 1 0.22 0.34 0.12 0.00 0.00 0.00 -0.08 0.08 -0.01 19 1 -0.02 -0.37 -0.06 0.00 -0.01 0.00 0.26 0.01 0.10 43 44 45 A A A Frequencies -- 1804.9746 2706.3451 2719.9508 Red. masses -- 9.9167 1.0677 1.0706 Frc consts -- 19.0353 4.6075 4.6664 IR Inten -- 0.7785 56.4972 41.6759 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 -0.04 0.02 -0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 6 6 0.60 0.20 0.19 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.06 -0.02 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 -0.09 -0.26 -0.07 -0.03 -0.08 -0.02 -0.01 -0.02 -0.01 11 1 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 12 1 0.09 -0.02 0.02 0.26 0.91 0.27 -0.01 -0.05 -0.01 13 6 -0.48 -0.13 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 14 6 -0.09 0.16 -0.02 0.00 0.00 0.00 0.02 0.02 0.01 15 1 0.03 -0.05 0.01 0.01 0.04 0.02 0.28 0.85 0.30 16 1 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.05 -0.03 -0.10 17 1 0.00 0.10 0.01 0.00 0.00 0.00 -0.06 -0.21 -0.05 18 1 -0.21 0.19 -0.03 0.05 -0.03 0.01 0.03 -0.02 0.00 19 1 -0.09 0.00 -0.03 -0.01 0.00 0.00 -0.17 0.01 -0.07 46 47 48 A A A Frequencies -- 2723.7971 2728.9465 2756.4586 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7832 4.7974 4.8032 IR Inten -- 86.1018 70.6734 107.4329 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 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 -0.03 0.01 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.06 10 1 0.22 0.61 0.16 -0.05 -0.13 -0.04 0.00 0.01 0.00 11 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.04 0.34 -0.22 12 1 0.02 0.09 0.03 -0.01 -0.03 -0.01 0.00 0.00 0.00 13 6 0.03 -0.08 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 14 6 -0.01 -0.01 -0.01 -0.06 -0.04 -0.03 0.00 0.00 0.00 15 1 0.03 0.09 0.03 0.08 0.25 0.09 0.03 0.09 0.03 16 1 -0.01 0.00 -0.01 -0.02 -0.01 -0.04 0.38 0.22 0.79 17 1 0.03 0.11 0.03 0.17 0.59 0.14 0.00 -0.01 0.00 18 1 -0.56 0.43 -0.07 0.11 -0.08 0.01 0.00 0.00 0.00 19 1 0.13 -0.01 0.05 0.64 -0.05 0.25 0.02 0.00 0.01 49 50 51 A A A Frequencies -- 2773.3570 2781.2643 2789.7604 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8372 IR Inten -- 153.5669 176.4942 145.1138 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.07 -0.02 0.17 0.59 0.15 -0.09 -0.31 -0.08 11 1 -0.08 0.76 -0.49 -0.01 0.06 -0.04 0.01 -0.06 0.04 12 1 0.02 0.05 0.02 0.01 0.03 0.01 -0.01 -0.02 -0.01 13 6 0.01 0.00 0.00 -0.05 -0.02 -0.02 0.03 0.01 0.01 14 6 0.00 0.00 0.00 0.02 -0.03 0.00 0.03 -0.05 0.01 15 1 -0.02 -0.06 -0.02 0.00 0.01 0.00 0.01 0.04 0.01 16 1 -0.16 -0.09 -0.34 -0.01 -0.01 -0.02 0.02 0.01 0.05 17 1 0.01 0.03 0.01 0.11 0.32 0.09 0.21 0.58 0.16 18 1 -0.06 0.05 -0.01 0.45 -0.39 0.05 -0.25 0.21 -0.03 19 1 -0.03 0.00 -0.01 -0.29 0.00 -0.12 -0.56 0.00 -0.22 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.810261841.481292089.15313 X 0.99940 -0.01031 0.03311 Y 0.01006 0.99992 0.00783 Z -0.03318 -0.00749 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07992 0.04703 0.04146 Rotational constants (GHZ): 1.66518 0.98005 0.86386 Zero-point vibrational energy 353086.4 (Joules/Mol) 84.38967 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.51 165.10 249.05 312.40 415.12 (Kelvin) 432.20 502.22 521.29 567.40 641.27 676.76 762.19 805.72 877.05 885.41 905.70 1006.55 1083.12 1179.29 1210.17 1237.83 1338.21 1363.68 1388.97 1477.95 1482.38 1498.88 1538.70 1549.22 1562.89 1604.85 1649.71 1715.61 1724.06 1769.70 1817.06 1886.64 1889.99 1914.55 1942.63 2495.28 2576.57 2596.95 3893.82 3913.40 3918.93 3926.34 3965.92 3990.24 4001.61 4013.84 Zero-point correction= 0.134483 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099698 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065610 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.982 95.393 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.021 24.316 Vibration 1 0.597 1.973 4.408 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138765D-45 -45.857720 -105.591302 Total V=0 0.100060D+17 16.000261 36.841962 Vib (Bot) 0.221755D-59 -59.654126 -137.358701 Vib (Bot) 1 0.335606D+01 0.525830 1.210768 Vib (Bot) 2 0.178299D+01 0.251148 0.578289 Vib (Bot) 3 0.116305D+01 0.065600 0.151049 Vib (Bot) 4 0.912077D+00 -0.039968 -0.092031 Vib (Bot) 5 0.663326D+00 -0.178273 -0.410489 Vib (Bot) 6 0.632945D+00 -0.198634 -0.457372 Vib (Bot) 7 0.528877D+00 -0.276646 -0.637000 Vib (Bot) 8 0.505106D+00 -0.296618 -0.682988 Vib (Bot) 9 0.453817D+00 -0.343119 -0.790062 Vib (Bot) 10 0.386091D+00 -0.413310 -0.951681 Vib (Bot) 11 0.358484D+00 -0.445530 -1.025871 Vib (Bot) 12 0.301965D+00 -0.520043 -1.197444 Vib (Bot) 13 0.277537D+00 -0.556679 -1.281802 Vib (Bot) 14 0.242537D+00 -0.615222 -1.416600 Vib (Bot) 15 0.238793D+00 -0.621978 -1.432157 Vib (V=0) 0.159902D+03 2.203855 5.074563 Vib (V=0) 1 0.389310D+01 0.590296 1.359206 Vib (V=0) 2 0.235177D+01 0.371394 0.855167 Vib (V=0) 3 0.176598D+01 0.246985 0.568703 Vib (V=0) 4 0.154014D+01 0.187559 0.431871 Vib (V=0) 5 0.133066D+01 0.124068 0.285678 Vib (V=0) 6 0.130661D+01 0.116146 0.267436 Vib (V=0) 7 0.122781D+01 0.089132 0.205234 Vib (V=0) 8 0.121073D+01 0.083046 0.191220 Vib (V=0) 9 0.117524D+01 0.070127 0.161473 Vib (V=0) 10 0.113172D+01 0.053738 0.123736 Vib (V=0) 11 0.111523D+01 0.047365 0.109063 Vib (V=0) 12 0.108411D+01 0.035073 0.080758 Vib (V=0) 13 0.107186D+01 0.030139 0.069398 Vib (V=0) 14 0.105572D+01 0.023549 0.054223 Vib (V=0) 15 0.105410D+01 0.022880 0.052683 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730957D+06 5.863892 13.502110 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000019464 -0.000014686 -0.000001871 2 8 -0.000022764 0.000002898 -0.000007548 3 8 0.000017290 0.000002471 -0.000001362 4 6 0.000011136 -0.000009374 -0.000002583 5 6 -0.000019940 0.000012059 0.000009922 6 6 0.000001703 -0.000003737 -0.000004277 7 6 -0.000001065 -0.000005891 -0.000005616 8 6 -0.000002889 -0.000003485 0.000029310 9 6 -0.000006673 0.000015533 -0.000015352 10 1 -0.000000851 -0.000000676 0.000003404 11 1 -0.000000770 0.000002382 -0.000001101 12 1 -0.000001384 -0.000000819 -0.000002520 13 6 0.000006640 0.000001686 -0.000003905 14 6 -0.000006369 0.000002050 0.000004624 15 1 0.000000507 -0.000000810 -0.000002429 16 1 0.000003355 -0.000002108 0.000002691 17 1 0.000001408 0.000002071 -0.000000913 18 1 0.000000115 -0.000000394 0.000001950 19 1 0.000001088 0.000000832 -0.000002424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029310 RMS 0.000008438 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024152 RMS 0.000003857 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 --- 0.00237 0.00776 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03438 0.03847 0.04408 0.04495 0.04932 Eigenvalues --- 0.05571 0.05672 0.08164 0.08477 0.08556 Eigenvalues --- 0.08651 0.09526 0.09725 0.09956 0.10556 Eigenvalues --- 0.10640 0.10684 0.13682 0.14406 0.14871 Eigenvalues --- 0.15878 0.16368 0.19899 0.25076 0.25900 Eigenvalues --- 0.26171 0.26821 0.26904 0.27140 0.27828 Eigenvalues --- 0.28046 0.28222 0.30538 0.32658 0.34454 Eigenvalues --- 0.36092 0.43422 0.48653 0.64705 0.77177 Eigenvalues --- 0.78154 Angle between quadratic step and forces= 60.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007225 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75200 -0.00002 0.00000 -0.00005 -0.00005 2.75194 R2 3.20678 -0.00001 0.00000 -0.00006 -0.00006 3.20672 R3 3.55429 0.00001 0.00000 0.00015 0.00015 3.55444 R4 2.73367 0.00001 0.00000 0.00006 0.00006 2.73373 R5 2.84938 0.00000 0.00000 -0.00002 -0.00002 2.84936 R6 2.53822 0.00000 0.00000 0.00001 0.00001 2.53823 R7 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R8 2.89139 -0.00001 0.00000 -0.00004 -0.00004 2.89135 R9 2.09381 0.00000 0.00000 0.00001 0.00001 2.09383 R10 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R11 2.51881 -0.00001 0.00000 0.00000 0.00000 2.51880 R12 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R13 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R14 2.82305 -0.00001 0.00000 -0.00008 -0.00008 2.82298 R15 2.08747 0.00000 0.00000 -0.00002 -0.00002 2.08746 R16 2.04809 0.00000 0.00000 0.00002 0.00002 2.04811 R17 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R18 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R19 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R20 2.04234 0.00000 0.00000 0.00000 0.00000 2.04233 A1 1.94734 0.00000 0.00000 0.00002 0.00002 1.94737 A2 1.86133 0.00000 0.00000 -0.00002 -0.00002 1.86131 A3 1.68746 0.00000 0.00000 0.00003 0.00003 1.68749 A4 2.04356 0.00000 0.00000 -0.00003 -0.00003 2.04353 A5 2.00911 0.00000 0.00000 -0.00002 -0.00002 2.00909 A6 2.07900 0.00000 0.00000 0.00002 0.00002 2.07902 A7 2.19467 0.00000 0.00000 0.00000 0.00000 2.19467 A8 1.90246 0.00000 0.00000 -0.00011 -0.00011 1.90235 A9 1.85252 0.00000 0.00000 0.00004 0.00004 1.85256 A10 1.80290 0.00000 0.00000 -0.00003 -0.00003 1.80287 A11 1.89156 0.00000 0.00000 0.00008 0.00008 1.89165 A12 2.00652 0.00000 0.00000 0.00002 0.00002 2.00654 A13 1.99797 0.00000 0.00000 -0.00002 -0.00002 1.99794 A14 1.95362 0.00000 0.00000 0.00003 0.00003 1.95365 A15 2.13657 0.00000 0.00000 -0.00002 -0.00002 2.13655 A16 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A17 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A18 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A19 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A20 1.79848 0.00000 0.00000 -0.00009 -0.00009 1.79838 A21 1.82084 0.00000 0.00000 -0.00005 -0.00005 1.82079 A22 1.92657 0.00000 0.00000 -0.00003 -0.00003 1.92654 A23 1.94056 0.00000 0.00000 0.00007 0.00007 1.94064 A24 1.98303 0.00000 0.00000 0.00002 0.00002 1.98305 A25 1.97855 0.00000 0.00000 0.00005 0.00005 1.97860 A26 2.02695 0.00000 0.00000 0.00003 0.00003 2.02699 A27 2.18574 0.00000 0.00000 -0.00006 -0.00006 2.18568 A28 2.06980 0.00000 0.00000 0.00003 0.00003 2.06983 A29 2.15402 0.00000 0.00000 0.00001 0.00001 2.15403 A30 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A31 1.97220 0.00000 0.00000 0.00000 0.00000 1.97219 A32 2.15885 0.00000 0.00000 -0.00001 -0.00001 2.15884 A33 2.15425 0.00000 0.00000 0.00001 0.00001 2.15426 A34 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 D1 1.86684 0.00000 0.00000 0.00019 0.00019 1.86703 D2 -0.06847 0.00000 0.00000 0.00019 0.00019 -0.06828 D3 -3.02664 0.00000 0.00000 -0.00016 -0.00016 -3.02680 D4 -0.99796 0.00000 0.00000 -0.00013 -0.00013 -0.99809 D5 1.13322 0.00000 0.00000 -0.00011 -0.00011 1.13311 D6 -1.02079 0.00000 0.00000 -0.00013 -0.00013 -1.02091 D7 1.00790 0.00000 0.00000 -0.00010 -0.00010 1.00780 D8 3.13908 0.00000 0.00000 -0.00008 -0.00008 3.13900 D9 -0.92470 0.00000 0.00000 -0.00022 -0.00022 -0.92492 D10 1.10931 0.00000 0.00000 -0.00015 -0.00015 1.10916 D11 -3.06605 0.00000 0.00000 -0.00017 -0.00017 -3.06622 D12 1.09565 0.00001 0.00000 0.00014 0.00014 1.09579 D13 -0.91329 0.00000 0.00000 0.00011 0.00011 -0.91319 D14 3.10949 0.00000 0.00000 0.00005 0.00005 3.10953 D15 -2.01723 0.00000 0.00000 0.00014 0.00014 -2.01709 D16 2.25702 0.00000 0.00000 0.00010 0.00010 2.25712 D17 -0.00339 0.00000 0.00000 0.00005 0.00005 -0.00335 D18 -0.00164 0.00000 0.00000 -0.00003 -0.00003 -0.00167 D19 -3.10259 0.00000 0.00000 0.00007 0.00007 -3.10252 D20 3.10904 0.00000 0.00000 -0.00002 -0.00002 3.10901 D21 0.00809 0.00000 0.00000 0.00007 0.00007 0.00817 D22 -1.09412 0.00000 0.00000 -0.00002 -0.00002 -1.09414 D23 2.05498 0.00000 0.00000 0.00005 0.00005 2.05503 D24 0.94720 0.00000 0.00000 -0.00008 -0.00008 0.94712 D25 -2.18689 0.00000 0.00000 -0.00001 -0.00001 -2.18690 D26 -3.07082 0.00000 0.00000 0.00000 0.00000 -3.07082 D27 0.07828 0.00000 0.00000 0.00007 0.00007 0.07835 D28 -0.10878 0.00000 0.00000 0.00000 0.00000 -0.10879 D29 3.02034 0.00000 0.00000 0.00000 0.00000 3.02035 D30 3.02501 0.00000 0.00000 -0.00007 -0.00007 3.02493 D31 -0.12905 0.00000 0.00000 -0.00007 -0.00007 -0.12912 D32 -0.01055 0.00000 0.00000 0.00004 0.00004 -0.01050 D33 3.13193 0.00000 0.00000 -0.00005 -0.00005 3.13187 D34 3.13961 0.00000 0.00000 0.00012 0.00012 3.13974 D35 -0.00110 0.00000 0.00000 0.00003 0.00003 -0.00107 D36 1.15232 0.00000 0.00000 0.00001 0.00001 1.15234 D37 -0.78912 0.00000 0.00000 0.00008 0.00008 -0.78904 D38 -3.04620 0.00000 0.00000 -0.00007 -0.00007 -3.04627 D39 -1.97714 0.00000 0.00000 0.00001 0.00001 -1.97713 D40 2.36460 0.00000 0.00000 0.00008 0.00008 2.36468 D41 0.10753 0.00000 0.00000 -0.00008 -0.00008 0.10745 D42 3.13570 0.00000 0.00000 0.00000 0.00000 3.13570 D43 0.00203 0.00000 0.00000 -0.00009 -0.00009 0.00194 D44 -0.01954 0.00000 0.00000 0.00000 0.00000 -0.01953 D45 3.12998 0.00000 0.00000 -0.00008 -0.00008 3.12989 D46 -1.04247 0.00000 0.00000 0.00003 0.00003 -1.04244 D47 2.06131 0.00000 0.00000 -0.00006 -0.00006 2.06125 D48 0.88466 0.00000 0.00000 -0.00007 -0.00007 0.88459 D49 -2.29474 0.00000 0.00000 -0.00016 -0.00016 -2.29490 D50 -3.13908 0.00000 0.00000 0.00007 0.00007 -3.13901 D51 -0.03529 0.00000 0.00000 -0.00003 -0.00003 -0.03532 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000316 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-7.299928D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4563 -DE/DX = 0.0 ! ! R2 R(1,3) 1.697 -DE/DX = 0.0 ! ! R3 R(1,8) 1.8808 -DE/DX = 0.0 ! ! R4 R(3,5) 1.4466 -DE/DX = 0.0 ! ! R5 R(4,5) 1.5078 -DE/DX = 0.0 ! ! R6 R(4,9) 1.3432 -DE/DX = 0.0 ! ! R7 R(4,11) 1.0799 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5301 -DE/DX = 0.0 ! ! R9 R(5,12) 1.108 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4854 -DE/DX = 0.0 ! ! R11 R(6,13) 1.3329 -DE/DX = 0.0 ! ! R12 R(7,8) 1.5067 -DE/DX = 0.0 ! ! R13 R(7,14) 1.3359 -DE/DX = 0.0 ! ! R14 R(8,9) 1.4939 -DE/DX = 0.0 ! ! R15 R(8,15) 1.1046 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0838 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0814 -DE/DX = 0.0 ! ! R18 R(13,18) 1.0816 -DE/DX = 0.0 ! ! R19 R(14,17) 1.0798 -DE/DX = 0.0 ! ! R20 R(14,19) 1.0808 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.5746 -DE/DX = 0.0 ! ! A2 A(2,1,8) 106.6462 -DE/DX = 0.0 ! ! A3 A(3,1,8) 96.6843 -DE/DX = 0.0 ! ! A4 A(1,3,5) 117.0874 -DE/DX = 0.0 ! ! A5 A(5,4,9) 115.1134 -DE/DX = 0.0 ! ! A6 A(5,4,11) 119.1182 -DE/DX = 0.0 ! ! A7 A(9,4,11) 125.7453 -DE/DX = 0.0 ! ! A8 A(3,5,4) 109.0028 -DE/DX = 0.0 ! ! A9 A(3,5,6) 106.1415 -DE/DX = 0.0 ! ! A10 A(3,5,12) 103.2986 -DE/DX = 0.0 ! ! A11 A(4,5,6) 108.3785 -DE/DX = 0.0 ! ! A12 A(4,5,12) 114.9652 -DE/DX = 0.0 ! ! A13 A(6,5,12) 114.475 -DE/DX = 0.0 ! ! A14 A(5,6,7) 111.9343 -DE/DX = 0.0 ! ! A15 A(5,6,13) 122.4164 -DE/DX = 0.0 ! ! A16 A(7,6,13) 125.6478 -DE/DX = 0.0 ! ! A17 A(6,7,8) 112.6318 -DE/DX = 0.0 ! ! A18 A(6,7,14) 124.8456 -DE/DX = 0.0 ! ! A19 A(8,7,14) 122.5186 -DE/DX = 0.0 ! ! A20 A(1,8,7) 103.0452 -DE/DX = 0.0 ! ! A21 A(1,8,9) 104.3265 -DE/DX = 0.0 ! ! A22 A(1,8,15) 110.3841 -DE/DX = 0.0 ! ! A23 A(7,8,9) 111.1861 -DE/DX = 0.0 ! ! A24 A(7,8,15) 113.6192 -DE/DX = 0.0 ! ! A25 A(9,8,15) 113.3623 -DE/DX = 0.0 ! ! A26 A(4,9,8) 116.1358 -DE/DX = 0.0 ! ! A27 A(4,9,16) 125.2338 -DE/DX = 0.0 ! ! A28 A(8,9,16) 118.5909 -DE/DX = 0.0 ! ! A29 A(6,13,10) 123.4164 -DE/DX = 0.0 ! ! A30 A(6,13,18) 123.5851 -DE/DX = 0.0 ! ! A31 A(10,13,18) 112.9985 -DE/DX = 0.0 ! ! A32 A(7,14,17) 123.6929 -DE/DX = 0.0 ! ! A33 A(7,14,19) 123.4293 -DE/DX = 0.0 ! ! A34 A(17,14,19) 112.8765 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 106.9619 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) -3.923 -DE/DX = 0.0 ! ! D3 D(2,1,8,7) -173.4137 -DE/DX = 0.0 ! ! D4 D(2,1,8,9) -57.1787 -DE/DX = 0.0 ! ! D5 D(2,1,8,15) 64.9288 -DE/DX = 0.0 ! ! D6 D(3,1,8,7) -58.4867 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) 57.7483 -DE/DX = 0.0 ! ! D8 D(3,1,8,15) 179.8558 -DE/DX = 0.0 ! ! D9 D(1,3,5,4) -52.9814 -DE/DX = 0.0 ! ! D10 D(1,3,5,6) 63.5587 -DE/DX = 0.0 ! ! D11 D(1,3,5,12) -175.6714 -DE/DX = 0.0 ! ! D12 D(9,4,5,3) 62.7759 -DE/DX = 0.0 ! ! D13 D(9,4,5,6) -52.3278 -DE/DX = 0.0 ! ! D14 D(9,4,5,12) 178.1604 -DE/DX = 0.0 ! ! D15 D(11,4,5,3) -115.579 -DE/DX = 0.0 ! ! D16 D(11,4,5,6) 129.3174 -DE/DX = 0.0 ! ! D17 D(11,4,5,12) -0.1944 -DE/DX = 0.0 ! ! D18 D(5,4,9,8) -0.0942 -DE/DX = 0.0 ! ! D19 D(5,4,9,16) -177.7654 -DE/DX = 0.0 ! ! D20 D(11,4,9,8) 178.1348 -DE/DX = 0.0 ! ! D21 D(11,4,9,16) 0.4637 -DE/DX = 0.0 ! ! D22 D(3,5,6,7) -62.6885 -DE/DX = 0.0 ! ! D23 D(3,5,6,13) 117.7416 -DE/DX = 0.0 ! ! D24 D(4,5,6,7) 54.2706 -DE/DX = 0.0 ! ! D25 D(4,5,6,13) -125.2993 -DE/DX = 0.0 ! ! D26 D(12,5,6,7) -175.9453 -DE/DX = 0.0 ! ! D27 D(12,5,6,13) 4.4849 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) -6.2329 -DE/DX = 0.0 ! ! D29 D(5,6,7,14) 173.0529 -DE/DX = 0.0 ! ! D30 D(13,6,7,8) 173.3203 -DE/DX = 0.0 ! ! D31 D(13,6,7,14) -7.394 -DE/DX = 0.0 ! ! D32 D(5,6,13,10) -0.6043 -DE/DX = 0.0 ! ! D33 D(5,6,13,18) 179.4461 -DE/DX = 0.0 ! ! D34 D(7,6,13,10) 179.8867 -DE/DX = 0.0 ! ! D35 D(7,6,13,18) -0.0629 -DE/DX = 0.0 ! ! D36 D(6,7,8,1) 66.0232 -DE/DX = 0.0 ! ! D37 D(6,7,8,9) -45.2133 -DE/DX = 0.0 ! ! D38 D(6,7,8,15) -174.5343 -DE/DX = 0.0 ! ! D39 D(14,7,8,1) -113.2816 -DE/DX = 0.0 ! ! D40 D(14,7,8,9) 135.4818 -DE/DX = 0.0 ! ! D41 D(14,7,8,15) 6.1608 -DE/DX = 0.0 ! ! D42 D(6,7,14,17) 179.6625 -DE/DX = 0.0 ! ! D43 D(6,7,14,19) 0.1162 -DE/DX = 0.0 ! ! D44 D(8,7,14,17) -1.1193 -DE/DX = 0.0 ! ! D45 D(8,7,14,19) 179.3344 -DE/DX = 0.0 ! ! D46 D(1,8,9,4) -59.7291 -DE/DX = 0.0 ! ! D47 D(1,8,9,16) 118.1046 -DE/DX = 0.0 ! ! D48 D(7,8,9,4) 50.6873 -DE/DX = 0.0 ! ! D49 D(7,8,9,16) -131.479 -DE/DX = 0.0 ! ! D50 D(15,8,9,4) -179.8558 -DE/DX = 0.0 ! ! 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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 Thu Nov 30 15:52:12 2017.