Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4440. 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 11-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Tutorial\XylylenePM6.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.72956 0.72327 0. C 1.78877 2.10223 -0.60068 C 1.17822 3.23019 -0.02778 C 0.45522 3.18617 1.27483 H 2.94283 1.35509 -2.27182 H 2.73852 0.26572 0.08439 C 2.47281 2.22987 -1.82286 C 1.2658 4.47035 -0.69067 H -0.40425 3.88562 1.27482 C 1.9474 4.58657 -1.90026 C 2.55542 3.46136 -2.46971 H 0.79272 5.3485 -0.25409 H 2.00568 5.55045 -2.40327 H 3.08805 3.54806 -3.41475 S -0.14685 1.5247 1.72235 O 1.26533 0.68024 1.3488 O -0.31586 1.38488 3.1698 H 1.07405 0.06165 -0.60739 H 1.13027 3.52518 2.08754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5053 estimate D2E/DX2 ! ! R2 R(1,6) 1.1111 estimate D2E/DX2 ! ! R3 R(1,16) 1.4271 estimate D2E/DX2 ! ! R4 R(1,18) 1.1119 estimate D2E/DX2 ! ! R5 R(2,3) 1.4047 estimate D2E/DX2 ! ! R6 R(2,7) 1.4064 estimate D2E/DX2 ! ! R7 R(3,4) 1.4905 estimate D2E/DX2 ! ! R8 R(3,8) 1.4089 estimate D2E/DX2 ! ! R9 R(4,9) 1.1081 estimate D2E/DX2 ! ! R10 R(4,15) 1.823 estimate D2E/DX2 ! ! R11 R(4,19) 1.1096 estimate D2E/DX2 ! ! R12 R(5,7) 1.0898 estimate D2E/DX2 ! ! R13 R(7,11) 1.3935 estimate D2E/DX2 ! ! R14 R(8,10) 1.3933 estimate D2E/DX2 ! ! R15 R(8,12) 1.0888 estimate D2E/DX2 ! ! R16 R(10,11) 1.4 estimate D2E/DX2 ! ! R17 R(10,13) 1.0888 estimate D2E/DX2 ! ! R18 R(11,14) 1.0883 estimate D2E/DX2 ! ! R19 R(15,16) 1.6873 estimate D2E/DX2 ! ! R20 R(15,17) 1.464 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.8294 estimate D2E/DX2 ! ! A2 A(2,1,16) 114.6812 estimate D2E/DX2 ! ! A3 A(2,1,18) 110.506 estimate D2E/DX2 ! ! A4 A(6,1,16) 102.1926 estimate D2E/DX2 ! ! A5 A(6,1,18) 109.3783 estimate D2E/DX2 ! ! A6 A(16,1,18) 107.8525 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.7623 estimate D2E/DX2 ! ! A8 A(1,2,7) 116.6827 estimate D2E/DX2 ! ! A9 A(3,2,7) 119.5344 estimate D2E/DX2 ! ! A10 A(2,3,4) 122.9261 estimate D2E/DX2 ! ! A11 A(2,3,8) 119.2018 estimate D2E/DX2 ! ! A12 A(4,3,8) 117.8618 estimate D2E/DX2 ! ! A13 A(3,4,9) 110.9523 estimate D2E/DX2 ! ! A14 A(3,4,15) 113.6827 estimate D2E/DX2 ! ! A15 A(3,4,19) 109.6337 estimate D2E/DX2 ! ! A16 A(9,4,15) 108.6103 estimate D2E/DX2 ! ! A17 A(9,4,19) 106.2021 estimate D2E/DX2 ! ! A18 A(15,4,19) 107.4329 estimate D2E/DX2 ! ! A19 A(2,7,5) 119.6644 estimate D2E/DX2 ! ! A20 A(2,7,11) 120.8257 estimate D2E/DX2 ! ! A21 A(5,7,11) 119.5098 estimate D2E/DX2 ! ! A22 A(3,8,10) 120.8169 estimate D2E/DX2 ! ! A23 A(3,8,12) 119.62 estimate D2E/DX2 ! ! A24 A(10,8,12) 119.5629 estimate D2E/DX2 ! ! A25 A(8,10,11) 119.9035 estimate D2E/DX2 ! ! A26 A(8,10,13) 120.0739 estimate D2E/DX2 ! ! A27 A(11,10,13) 120.0225 estimate D2E/DX2 ! ! A28 A(7,11,10) 119.7174 estimate D2E/DX2 ! ! A29 A(7,11,14) 120.1668 estimate D2E/DX2 ! ! A30 A(10,11,14) 120.1156 estimate D2E/DX2 ! ! A31 A(4,15,16) 97.2023 estimate D2E/DX2 ! ! A32 A(4,15,17) 111.5853 estimate D2E/DX2 ! ! A33 A(16,15,17) 105.5281 estimate D2E/DX2 ! ! A34 A(1,16,15) 117.8016 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -129.1976 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 52.4693 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -13.4462 estimate D2E/DX2 ! ! D4 D(16,1,2,7) 168.2207 estimate D2E/DX2 ! ! D5 D(18,1,2,3) 108.7004 estimate D2E/DX2 ! ! D6 D(18,1,2,7) -69.6326 estimate D2E/DX2 ! ! D7 D(2,1,16,15) 48.5576 estimate D2E/DX2 ! ! D8 D(6,1,16,15) 169.7538 estimate D2E/DX2 ! ! D9 D(18,1,16,15) -75.018 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 2.8151 estimate D2E/DX2 ! ! D11 D(1,2,3,8) -178.3812 estimate D2E/DX2 ! ! D12 D(7,2,3,4) -178.8968 estimate D2E/DX2 ! ! D13 D(7,2,3,8) -0.0931 estimate D2E/DX2 ! ! D14 D(1,2,7,5) -1.2759 estimate D2E/DX2 ! ! D15 D(1,2,7,11) 178.5959 estimate D2E/DX2 ! ! D16 D(3,2,7,5) -179.6832 estimate D2E/DX2 ! ! D17 D(3,2,7,11) 0.1887 estimate D2E/DX2 ! ! D18 D(2,3,4,9) -145.9635 estimate D2E/DX2 ! ! D19 D(2,3,4,15) -23.2051 estimate D2E/DX2 ! ! D20 D(2,3,4,19) 97.047 estimate D2E/DX2 ! ! D21 D(8,3,4,9) 35.2177 estimate D2E/DX2 ! ! D22 D(8,3,4,15) 157.9761 estimate D2E/DX2 ! ! D23 D(8,3,4,19) -81.7719 estimate D2E/DX2 ! ! D24 D(2,3,8,10) 0.0075 estimate D2E/DX2 ! ! D25 D(2,3,8,12) 179.8315 estimate D2E/DX2 ! ! D26 D(4,3,8,10) 178.8717 estimate D2E/DX2 ! ! D27 D(4,3,8,12) -1.3043 estimate D2E/DX2 ! ! D28 D(3,4,15,16) 45.6549 estimate D2E/DX2 ! ! D29 D(3,4,15,17) 155.5432 estimate D2E/DX2 ! ! D30 D(9,4,15,16) 169.691 estimate D2E/DX2 ! ! D31 D(9,4,15,17) -80.4207 estimate D2E/DX2 ! ! D32 D(19,4,15,16) -75.8315 estimate D2E/DX2 ! ! D33 D(19,4,15,17) 34.0568 estimate D2E/DX2 ! ! D34 D(2,7,11,10) -0.1957 estimate D2E/DX2 ! ! D35 D(2,7,11,14) 179.958 estimate D2E/DX2 ! ! D36 D(5,7,11,10) 179.6764 estimate D2E/DX2 ! ! D37 D(5,7,11,14) -0.17 estimate D2E/DX2 ! ! D38 D(3,8,10,11) -0.0142 estimate D2E/DX2 ! ! D39 D(3,8,10,13) 179.8647 estimate D2E/DX2 ! ! D40 D(12,8,10,11) -179.8383 estimate D2E/DX2 ! ! D41 D(12,8,10,13) 0.0406 estimate D2E/DX2 ! ! D42 D(8,10,11,7) 0.1074 estimate D2E/DX2 ! ! D43 D(8,10,11,14) 179.9539 estimate D2E/DX2 ! ! D44 D(13,10,11,7) -179.7715 estimate D2E/DX2 ! ! D45 D(13,10,11,14) 0.0749 estimate D2E/DX2 ! ! D46 D(4,15,16,1) -61.0042 estimate D2E/DX2 ! ! D47 D(17,15,16,1) -175.8371 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.729560 0.723270 0.000000 2 6 0 1.788765 2.102234 -0.600680 3 6 0 1.178218 3.230188 -0.027784 4 6 0 0.455220 3.186170 1.274830 5 1 0 2.942835 1.355087 -2.271817 6 1 0 2.738521 0.265722 0.084389 7 6 0 2.472808 2.229867 -1.822861 8 6 0 1.265802 4.470349 -0.690667 9 1 0 -0.404248 3.885625 1.274824 10 6 0 1.947401 4.586569 -1.900259 11 6 0 2.555422 3.461364 -2.469706 12 1 0 0.792718 5.348497 -0.254093 13 1 0 2.005682 5.550449 -2.403273 14 1 0 3.088051 3.548058 -3.414751 15 16 0 -0.146854 1.524698 1.722346 16 8 0 1.265330 0.680243 1.348800 17 8 0 -0.315857 1.384880 3.169796 18 1 0 1.074050 0.061646 -0.607385 19 1 0 1.130265 3.525175 2.087537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505279 0.000000 3 C 2.566980 1.404727 0.000000 4 C 3.052050 2.543777 1.490460 0.000000 5 H 2.651863 2.163978 3.415488 4.703169 0.000000 6 H 1.111069 2.178103 3.351893 3.893538 2.603875 7 C 2.478926 1.406389 2.428766 3.818491 1.089828 8 C 3.838319 2.426841 1.408930 2.483815 3.875220 9 H 4.022288 3.392242 2.151880 1.108116 5.494110 10 C 4.310860 2.808201 2.436714 3.777422 3.401679 11 C 3.778711 2.434801 2.813026 4.302109 2.150733 12 H 4.725987 3.413276 2.164962 2.669676 4.964024 13 H 5.399409 3.896996 3.422171 4.639201 4.300768 14 H 4.635240 3.420167 3.901288 5.390263 2.477198 15 S 2.670148 3.078412 2.779832 1.822979 5.052551 16 O 1.427102 2.469113 2.899102 2.634658 4.047011 17 O 3.830021 4.377274 3.982706 2.725821 6.342800 18 H 1.111916 2.162143 3.222801 3.699775 2.817033 19 H 3.545086 3.112057 2.136329 1.109551 5.196023 6 7 8 9 10 6 H 0.000000 7 C 2.750649 0.000000 8 C 4.522002 2.785406 0.000000 9 H 4.939416 4.540335 2.644641 0.000000 10 C 4.820210 2.415800 1.393269 4.012821 0.000000 11 C 4.095004 1.393492 2.417882 4.791780 1.400017 12 H 5.453011 3.874221 1.088829 2.431113 2.150276 13 H 5.886753 3.403139 2.155704 4.701893 1.088799 14 H 4.810393 2.156447 3.404680 5.856810 2.161776 15 S 3.548706 4.464122 4.061414 2.416713 5.185000 16 O 1.985158 3.730787 4.303990 3.614891 5.126499 17 O 4.483467 5.780768 5.188925 3.138862 6.409260 18 H 1.814018 2.852207 4.413657 4.511196 4.786355 19 H 4.150076 4.332605 2.937710 1.773459 4.206755 11 12 13 14 15 11 C 0.000000 12 H 3.402549 0.000000 13 H 2.161228 2.476093 0.000000 14 H 1.088264 4.301150 2.490820 0.000000 15 S 5.350352 4.405740 6.153114 6.399090 0.000000 16 O 4.896934 4.958349 6.192340 5.851333 1.687277 17 O 6.660332 5.353711 7.334890 7.721541 1.463976 18 H 4.149793 5.306105 5.849796 4.908418 3.009780 19 H 4.775313 2.986917 5.003545 5.840259 2.401313 16 17 18 19 16 O 0.000000 17 O 2.512508 0.000000 18 H 2.060560 4.236731 0.000000 19 H 2.942383 2.800610 4.388827 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.304445 1.741861 0.021210 2 6 0 -0.816681 0.737474 0.033200 3 6 0 -0.619132 -0.652461 0.081276 4 6 0 0.730615 -1.275737 0.187018 5 1 0 -2.279728 2.327473 -0.085953 6 1 0 0.162966 2.528183 0.793322 7 6 0 -2.124262 1.249633 -0.043320 8 6 0 -1.738792 -1.507264 0.053735 9 1 0 0.768798 -2.234622 -0.367060 10 6 0 -3.030251 -0.989730 -0.020359 11 6 0 -3.225265 0.395818 -0.068054 12 1 0 -1.593406 -2.585802 0.087888 13 1 0 -3.886784 -1.661529 -0.043152 14 1 0 -4.232465 0.803771 -0.126719 15 16 0 2.080270 -0.205149 -0.409239 16 8 0 1.584128 1.210620 0.362995 17 8 0 3.360523 -0.559276 0.206205 18 1 0 0.389560 2.218666 -0.979674 19 1 0 0.945471 -1.522088 1.247325 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4832572 0.6658430 0.5385952 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 697.3745093113 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.19D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151356049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.238319784 A.U. after 14 cycles NFock= 14 Conv=0.79D-08 -V/T= 2.0066 ********************************************************************** 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) (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) (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) (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) (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) (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 -- -89.02329 -19.17641 -19.13199 -10.26131 -10.22380 Alpha occ. eigenvalues -- -10.22184 -10.21597 -10.20665 -10.20633 -10.20492 Alpha occ. eigenvalues -- -10.20435 -8.06538 -6.03083 -6.02841 -6.02204 Alpha occ. eigenvalues -- -1.07714 -1.01167 -0.87586 -0.80640 -0.78309 Alpha occ. eigenvalues -- -0.74285 -0.68400 -0.64895 -0.61939 -0.56574 Alpha occ. eigenvalues -- -0.53338 -0.50660 -0.48584 -0.47924 -0.47059 Alpha occ. eigenvalues -- -0.44601 -0.43523 -0.43004 -0.42544 -0.40102 Alpha occ. eigenvalues -- -0.38284 -0.36365 -0.35896 -0.34559 -0.30500 Alpha occ. eigenvalues -- -0.30080 -0.26240 -0.25565 -0.23347 Alpha virt. eigenvalues -- -0.02352 -0.01804 0.01337 0.05479 0.08129 Alpha virt. eigenvalues -- 0.08728 0.10225 0.10620 0.11543 0.13863 Alpha virt. eigenvalues -- 0.14309 0.16092 0.17042 0.18888 0.19845 Alpha virt. eigenvalues -- 0.23961 0.24854 0.29113 0.30453 0.30792 Alpha virt. eigenvalues -- 0.32724 0.34414 0.37339 0.41120 0.44056 Alpha virt. eigenvalues -- 0.47353 0.48330 0.50253 0.50938 0.51791 Alpha virt. eigenvalues -- 0.54450 0.55879 0.56661 0.58850 0.59166 Alpha virt. eigenvalues -- 0.59825 0.60068 0.61366 0.62849 0.64893 Alpha virt. eigenvalues -- 0.66897 0.68537 0.69496 0.71295 0.74889 Alpha virt. eigenvalues -- 0.77587 0.80098 0.81600 0.82276 0.83009 Alpha virt. eigenvalues -- 0.83271 0.84007 0.86600 0.87568 0.88682 Alpha virt. eigenvalues -- 0.90282 0.91052 0.93737 0.95183 0.96037 Alpha virt. eigenvalues -- 0.97987 1.04205 1.04841 1.05235 1.08643 Alpha virt. eigenvalues -- 1.10016 1.11479 1.13096 1.15869 1.17077 Alpha virt. eigenvalues -- 1.20129 1.21990 1.24347 1.27517 1.31209 Alpha virt. eigenvalues -- 1.35255 1.41878 1.42428 1.43464 1.47071 Alpha virt. eigenvalues -- 1.47622 1.49055 1.54386 1.59587 1.65472 Alpha virt. eigenvalues -- 1.71349 1.75586 1.77091 1.77602 1.80975 Alpha virt. eigenvalues -- 1.83234 1.83852 1.85802 1.88548 1.90530 Alpha virt. eigenvalues -- 1.90968 1.91855 1.96042 1.98246 2.01580 Alpha virt. eigenvalues -- 2.04108 2.05072 2.08460 2.10652 2.13075 Alpha virt. eigenvalues -- 2.15998 2.17643 2.20324 2.21374 2.24145 Alpha virt. eigenvalues -- 2.26495 2.26826 2.31049 2.32454 2.35673 Alpha virt. eigenvalues -- 2.39886 2.45791 2.54126 2.59888 2.62209 Alpha virt. eigenvalues -- 2.64061 2.71666 2.72341 2.76324 2.77923 Alpha virt. eigenvalues -- 2.81001 2.89415 2.93442 3.10529 3.38823 Alpha virt. eigenvalues -- 3.70044 3.96404 4.01931 4.07658 4.10497 Alpha virt. eigenvalues -- 4.12686 4.23548 4.26124 4.38001 4.41005 Alpha virt. eigenvalues -- 4.71881 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.988568 0.311176 -0.044781 -0.027732 -0.006131 0.374012 2 C 0.311176 4.876610 0.560612 -0.060710 -0.052435 -0.039227 3 C -0.044781 0.560612 4.827403 0.202508 0.004164 0.001082 4 C -0.027732 -0.060710 0.202508 5.988346 -0.000137 -0.000277 5 H -0.006131 -0.052435 0.004164 -0.000137 0.596717 0.002867 6 H 0.374012 -0.039227 0.001082 -0.000277 0.002867 0.557896 7 C -0.065246 0.452000 -0.016351 0.013431 0.361606 -0.001880 8 C 0.008341 -0.019783 0.504877 -0.061289 0.000691 -0.000055 9 H 0.000019 0.003642 -0.032214 0.343573 0.000003 0.000001 10 C 0.000048 -0.041603 -0.022181 0.006657 0.004594 0.000013 11 C 0.005188 -0.012843 -0.040975 -0.000400 -0.041550 0.000045 12 H -0.000148 0.004904 -0.045015 -0.008339 0.000019 0.000003 13 H 0.000008 0.000940 0.003879 -0.000192 -0.000187 0.000000 14 H -0.000153 0.003624 0.000916 0.000009 -0.005225 -0.000002 15 S 0.005612 -0.012104 0.013751 -0.084523 -0.000019 0.001180 16 O 0.199362 -0.017177 -0.012645 0.002432 0.000076 -0.035246 17 O 0.001138 0.000044 0.001819 -0.034846 0.000000 -0.000066 18 H 0.349160 -0.040211 -0.002368 -0.000281 0.001727 -0.039376 19 H 0.001099 -0.002094 -0.018400 0.309745 0.000001 0.000039 7 8 9 10 11 12 1 C -0.065246 0.008341 0.000019 0.000048 0.005188 -0.000148 2 C 0.452000 -0.019783 0.003642 -0.041603 -0.012843 0.004904 3 C -0.016351 0.504877 -0.032214 -0.022181 -0.040975 -0.045015 4 C 0.013431 -0.061289 0.343573 0.006657 -0.000400 -0.008339 5 H 0.361606 0.000691 0.000003 0.004594 -0.041550 0.000019 6 H -0.001880 -0.000055 0.000001 0.000013 0.000045 0.000003 7 C 5.023570 -0.057404 -0.000047 -0.026628 0.524899 0.000713 8 C -0.057404 4.980909 -0.006243 0.537926 -0.026920 0.354982 9 H -0.000047 -0.006243 0.538434 0.000158 -0.000001 0.005018 10 C -0.026628 0.537926 0.000158 4.851893 0.539072 -0.040809 11 C 0.524899 -0.026920 -0.000001 0.539072 4.860587 0.004459 12 H 0.000713 0.354982 0.005018 -0.040809 0.004459 0.594605 13 H 0.004438 -0.039643 -0.000011 0.357692 -0.041092 -0.005386 14 H -0.039414 0.004435 0.000000 -0.041054 0.358047 -0.000183 15 S -0.002030 -0.001362 -0.017641 -0.000188 0.000047 0.000253 16 O 0.003076 0.000191 0.001938 0.000001 -0.000070 0.000003 17 O 0.000000 -0.000023 0.000506 0.000000 0.000000 0.000001 18 H -0.000461 -0.000276 0.000081 0.000057 -0.000289 0.000002 19 H -0.000345 -0.005703 -0.027085 -0.000181 0.000066 0.000725 13 14 15 16 17 18 1 C 0.000008 -0.000153 0.005612 0.199362 0.001138 0.349160 2 C 0.000940 0.003624 -0.012104 -0.017177 0.000044 -0.040211 3 C 0.003879 0.000916 0.013751 -0.012645 0.001819 -0.002368 4 C -0.000192 0.000009 -0.084523 0.002432 -0.034846 -0.000281 5 H -0.000187 -0.005225 -0.000019 0.000076 0.000000 0.001727 6 H 0.000000 -0.000002 0.001180 -0.035246 -0.000066 -0.039376 7 C 0.004438 -0.039414 -0.002030 0.003076 0.000000 -0.000461 8 C -0.039643 0.004435 -0.001362 0.000191 -0.000023 -0.000276 9 H -0.000011 0.000000 -0.017641 0.001938 0.000506 0.000081 10 C 0.357692 -0.041054 -0.000188 0.000001 0.000000 0.000057 11 C -0.041092 0.358047 0.000047 -0.000070 0.000000 -0.000289 12 H -0.005386 -0.000183 0.000253 0.000003 0.000001 0.000002 13 H 0.587426 -0.005122 -0.000001 0.000000 0.000000 0.000000 14 H -0.005122 0.586546 0.000001 0.000000 0.000000 0.000003 15 S -0.000001 0.000001 14.824301 -0.010612 0.376162 0.002380 16 O 0.000000 0.000000 -0.010612 8.503975 -0.034084 -0.041123 17 O 0.000000 0.000000 0.376162 -0.034084 8.228631 -0.000095 18 H 0.000000 0.000003 0.002380 -0.041123 -0.000095 0.608178 19 H 0.000000 0.000000 0.002042 -0.002518 0.002118 0.000003 19 1 C 0.001099 2 C -0.002094 3 C -0.018400 4 C 0.309745 5 H 0.000001 6 H 0.000039 7 C -0.000345 8 C -0.005703 9 H -0.027085 10 C -0.000181 11 C 0.000066 12 H 0.000725 13 H 0.000000 14 H 0.000000 15 S 0.002042 16 O -0.002518 17 O 0.002118 18 H 0.000003 19 H 0.528065 Mulliken charges: 1 1 C -0.099538 2 C 0.084636 3 C 0.113919 4 C -0.587975 5 H 0.133221 6 H 0.178991 7 C -0.173927 8 C -0.173651 9 H 0.189867 10 C -0.125469 11 C -0.128271 12 H 0.134192 13 H 0.137252 14 H 0.137573 15 S 0.902755 16 O -0.557581 17 O -0.541303 18 H 0.162889 19 H 0.212422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.242342 2 C 0.084636 3 C 0.113919 4 C -0.185686 7 C -0.040706 8 C -0.039459 10 C 0.011783 11 C 0.009301 15 S 0.902755 16 O -0.557581 17 O -0.541303 Electronic spatial extent (au): = 1999.4775 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7734 Y= -0.1389 Z= -0.8005 Tot= 4.8421 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.0840 YY= -61.6817 ZZ= -71.9402 XY= -0.1107 XZ= -2.3755 YZ= -0.4751 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.5154 YY= 9.8869 ZZ= -0.3715 XY= -0.1107 XZ= -2.3755 YZ= -0.4751 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -60.0600 YYY= 1.9802 ZZZ= 2.9236 XYY= -1.0074 XXY= 5.5232 XXZ= -8.7818 XZZ= 14.9349 YZZ= 1.2032 YYZ= -0.3122 XYZ= -0.2803 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1976.8330 YYYY= -548.9043 ZZZZ= -106.9360 XXXY= 34.0640 XXXZ= -14.4838 YYYX= -3.7634 YYYZ= 5.7482 ZZZX= 3.8646 ZZZY= 0.0411 XXYY= -400.6861 XXZZ= -353.2598 YYZZ= -116.1529 XXYZ= -0.2336 YYXZ= -2.4733 ZZXY= -2.9192 N-N= 6.973745093113D+02 E-N=-3.411207559780D+03 KE= 8.526007450441D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003226180 -0.010942975 0.005693825 2 6 0.004827892 0.002962679 -0.008319705 3 6 0.003726864 0.001515578 -0.013619332 4 6 0.008611786 0.015053888 0.022891499 5 1 -0.000710929 0.000597413 0.001318903 6 1 -0.009141222 0.003882282 -0.006567817 7 6 -0.001352156 0.005488443 0.000162173 8 6 0.001950390 -0.004183314 -0.004442415 9 1 0.002830900 -0.008693558 0.000911312 10 6 0.000380462 0.000287036 0.000510709 11 6 -0.000635272 -0.000862373 0.000421626 12 1 -0.000012663 -0.001519884 0.000389610 13 1 -0.000134317 -0.001236487 0.001070067 14 1 -0.000499360 -0.000306043 0.001143370 15 16 -0.021242462 -0.013097119 -0.034898563 16 8 0.008091144 0.005786131 0.011545214 17 8 0.004048676 0.005893136 0.022996041 18 1 0.007406423 0.003655710 0.000259107 19 1 -0.004919975 -0.004280545 -0.001465625 ------------------------------------------------------------------- Cartesian Forces: Max 0.034898563 RMS 0.008752555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021705736 RMS 0.004461113 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00784 0.01187 0.01429 0.01629 0.02050 Eigenvalues --- 0.02067 0.02083 0.02099 0.02126 0.02131 Eigenvalues --- 0.02149 0.04369 0.05515 0.05706 0.06678 Eigenvalues --- 0.07274 0.10135 0.11187 0.12043 0.12291 Eigenvalues --- 0.14887 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19799 0.21723 0.22000 0.22667 0.23913 Eigenvalues --- 0.24351 0.24706 0.31197 0.32398 0.32487 Eigenvalues --- 0.32605 0.32648 0.32800 0.34832 0.34948 Eigenvalues --- 0.34952 0.35014 0.35828 0.39853 0.40816 Eigenvalues --- 0.41175 0.44234 0.45113 0.45827 0.46528 Eigenvalues --- 0.89960 RFO step: Lambda=-1.11214347D-02 EMin= 7.84084693D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03815431 RMS(Int)= 0.00223803 Iteration 2 RMS(Cart)= 0.00238798 RMS(Int)= 0.00131418 Iteration 3 RMS(Cart)= 0.00000472 RMS(Int)= 0.00131417 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00131417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84456 0.00460 0.00000 0.01215 0.01200 2.85656 R2 2.09962 -0.01040 0.00000 -0.03095 -0.03095 2.06867 R3 2.69683 0.00620 0.00000 0.01462 0.01437 2.71120 R4 2.10122 -0.00668 0.00000 -0.01994 -0.01994 2.08127 R5 2.65455 -0.00344 0.00000 -0.00958 -0.00973 2.64482 R6 2.65769 -0.00233 0.00000 -0.00576 -0.00585 2.65184 R7 2.81656 0.01468 0.00000 0.04296 0.04315 2.85971 R8 2.66249 -0.00315 0.00000 -0.00757 -0.00764 2.65485 R9 2.09404 -0.00768 0.00000 -0.02266 -0.02266 2.07138 R10 3.44493 0.00364 0.00000 0.01777 0.01775 3.46268 R11 2.09675 -0.00538 0.00000 -0.01592 -0.01592 2.08083 R12 2.05948 -0.00133 0.00000 -0.00370 -0.00370 2.05578 R13 2.63332 -0.00325 0.00000 -0.00621 -0.00613 2.62718 R14 2.63290 -0.00278 0.00000 -0.00517 -0.00508 2.62782 R15 2.05759 -0.00106 0.00000 -0.00295 -0.00295 2.05464 R16 2.64565 -0.00289 0.00000 -0.00492 -0.00475 2.64090 R17 2.05753 -0.00160 0.00000 -0.00443 -0.00443 2.05311 R18 2.05652 -0.00126 0.00000 -0.00349 -0.00349 2.05303 R19 3.18849 0.00349 0.00000 0.00837 0.00854 3.19704 R20 2.76651 0.02171 0.00000 0.02383 0.02383 2.79035 A1 1.95179 -0.00605 0.00000 -0.03033 -0.03010 1.92169 A2 2.00156 0.00188 0.00000 0.00168 -0.00008 2.00149 A3 1.92869 0.00045 0.00000 -0.00680 -0.00692 1.92177 A4 1.78360 0.00382 0.00000 0.03717 0.03776 1.82135 A5 1.90901 -0.00192 0.00000 -0.03116 -0.03225 1.87676 A6 1.88238 0.00204 0.00000 0.03194 0.03240 1.91478 A7 2.16006 -0.00324 0.00000 -0.02565 -0.02695 2.13310 A8 2.03650 0.00371 0.00000 0.02555 0.02648 2.06298 A9 2.08627 -0.00044 0.00000 0.00058 0.00079 2.08706 A10 2.14546 -0.00053 0.00000 -0.01215 -0.01302 2.13245 A11 2.08046 -0.00167 0.00000 -0.00581 -0.00571 2.07475 A12 2.05708 0.00220 0.00000 0.01794 0.01872 2.07580 A13 1.93648 0.00098 0.00000 0.00363 0.00271 1.93919 A14 1.98414 0.00006 0.00000 -0.00794 -0.00950 1.97463 A15 1.91347 0.00455 0.00000 0.04740 0.04763 1.96109 A16 1.89561 -0.00547 0.00000 -0.05338 -0.05307 1.84254 A17 1.85358 0.00093 0.00000 0.01416 0.01336 1.86694 A18 1.87506 -0.00108 0.00000 -0.00289 -0.00300 1.87206 A19 2.08854 -0.00183 0.00000 -0.00782 -0.00771 2.08083 A20 2.10881 0.00182 0.00000 0.00485 0.00462 2.11342 A21 2.08584 0.00001 0.00000 0.00298 0.00309 2.08893 A22 2.10865 0.00253 0.00000 0.00812 0.00792 2.11658 A23 2.08776 -0.00244 0.00000 -0.01094 -0.01085 2.07691 A24 2.08677 -0.00008 0.00000 0.00284 0.00293 2.08969 A25 2.09271 -0.00109 0.00000 -0.00368 -0.00362 2.08909 A26 2.09568 0.00019 0.00000 -0.00024 -0.00027 2.09542 A27 2.09479 0.00090 0.00000 0.00391 0.00388 2.09867 A28 2.08946 -0.00115 0.00000 -0.00406 -0.00402 2.08544 A29 2.09731 0.00034 0.00000 0.00067 0.00064 2.09795 A30 2.09641 0.00081 0.00000 0.00340 0.00337 2.09979 A31 1.69650 -0.00579 0.00000 -0.07038 -0.07504 1.62146 A32 1.94753 -0.01590 0.00000 -0.10965 -0.11193 1.83560 A33 1.84181 0.00001 0.00000 -0.03797 -0.04683 1.79498 A34 2.05603 -0.00225 0.00000 -0.02932 -0.03028 2.02574 D1 -2.25492 -0.00161 0.00000 -0.00665 -0.00622 -2.26114 D2 0.91576 -0.00283 0.00000 -0.02640 -0.02576 0.89000 D3 -0.23468 0.00030 0.00000 0.02095 0.02093 -0.21375 D4 2.93601 -0.00092 0.00000 0.00121 0.00138 2.93739 D5 1.89718 0.00472 0.00000 0.05909 0.05842 1.95560 D6 -1.21532 0.00351 0.00000 0.03934 0.03888 -1.17644 D7 0.84749 0.00698 0.00000 0.07678 0.07643 0.92392 D8 2.96276 0.00313 0.00000 0.06544 0.06490 3.02766 D9 -1.30931 0.00353 0.00000 0.06001 0.06018 -1.24913 D10 0.04913 -0.00140 0.00000 -0.01551 -0.01509 0.03404 D11 -3.11334 -0.00128 0.00000 -0.01606 -0.01550 -3.12884 D12 -3.12234 -0.00009 0.00000 0.00514 0.00511 -3.11723 D13 -0.00162 0.00003 0.00000 0.00459 0.00470 0.00307 D14 -0.02227 0.00073 0.00000 0.01006 0.01013 -0.01214 D15 3.11709 0.00102 0.00000 0.01545 0.01547 3.13256 D16 -3.13606 -0.00038 0.00000 -0.00832 -0.00837 3.13875 D17 0.00329 -0.00008 0.00000 -0.00293 -0.00304 0.00026 D18 -2.54754 0.00238 0.00000 -0.00075 -0.00005 -2.54760 D19 -0.40501 -0.00403 0.00000 -0.07415 -0.07361 -0.47861 D20 1.69379 -0.00212 0.00000 -0.04923 -0.04921 1.64458 D21 0.61466 0.00231 0.00000 0.00006 0.00063 0.61530 D22 2.75720 -0.00410 0.00000 -0.07335 -0.07292 2.68428 D23 -1.42719 -0.00219 0.00000 -0.04843 -0.04853 -1.47572 D24 0.00013 -0.00008 0.00000 -0.00694 -0.00703 -0.00690 D25 3.13865 -0.00004 0.00000 -0.00171 -0.00178 3.13687 D26 3.12190 0.00000 0.00000 -0.00780 -0.00779 3.11411 D27 -0.02276 0.00005 0.00000 -0.00257 -0.00254 -0.02531 D28 0.79683 0.00738 0.00000 0.12327 0.12042 0.91725 D29 2.71474 0.00028 0.00000 0.01784 0.02019 2.73493 D30 2.96167 0.00456 0.00000 0.08202 0.07980 3.04147 D31 -1.40361 -0.00255 0.00000 -0.02341 -0.02043 -1.42403 D32 -1.32351 0.00236 0.00000 0.07046 0.06827 -1.25524 D33 0.59440 -0.00475 0.00000 -0.03498 -0.03196 0.56244 D34 -0.00342 0.00020 0.00000 0.00347 0.00349 0.00008 D35 3.14086 -0.00012 0.00000 -0.00324 -0.00320 3.13766 D36 3.13594 0.00049 0.00000 0.00884 0.00884 -3.13840 D37 -0.00297 0.00017 0.00000 0.00213 0.00215 -0.00081 D38 -0.00025 0.00020 0.00000 0.00751 0.00753 0.00729 D39 3.13923 0.00013 0.00000 0.00605 0.00610 -3.13785 D40 -3.13877 0.00015 0.00000 0.00231 0.00227 -3.13650 D41 0.00071 0.00009 0.00000 0.00084 0.00084 0.00155 D42 0.00188 -0.00026 0.00000 -0.00572 -0.00567 -0.00379 D43 3.14079 0.00006 0.00000 0.00098 0.00102 -3.14138 D44 -3.13761 -0.00019 0.00000 -0.00425 -0.00423 3.14135 D45 0.00131 0.00013 0.00000 0.00244 0.00246 0.00377 D46 -1.06472 -0.00819 0.00000 -0.12395 -0.12106 -1.18579 D47 -3.06894 0.01096 0.00000 0.02942 0.02820 -3.04074 Item Value Threshold Converged? Maximum Force 0.021706 0.000450 NO RMS Force 0.004461 0.000300 NO Maximum Displacement 0.167281 0.001800 NO RMS Displacement 0.038741 0.001200 NO Predicted change in Energy=-5.916451D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.732786 0.738458 0.026842 2 6 0 1.791625 2.105756 -0.615070 3 6 0 1.190508 3.228798 -0.035193 4 6 0 0.475862 3.162774 1.297092 5 1 0 2.933026 1.359068 -2.283287 6 1 0 2.736854 0.306115 0.084086 7 6 0 2.465597 2.235233 -1.839093 8 6 0 1.275405 4.463236 -0.700517 9 1 0 -0.378670 3.848847 1.321080 10 6 0 1.948544 4.585964 -1.911113 11 6 0 2.547241 3.462359 -2.487383 12 1 0 0.805338 5.336072 -0.254037 13 1 0 2.004986 5.551007 -2.406992 14 1 0 3.075804 3.546943 -3.432775 15 16 0 -0.213926 1.505051 1.662794 16 8 0 1.265336 0.733155 1.383249 17 8 0 -0.338135 1.453954 3.133261 18 1 0 1.113952 0.060647 -0.581938 19 1 0 1.131556 3.436654 2.138241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511627 0.000000 3 C 2.549452 1.399578 0.000000 4 C 3.011761 2.550467 1.513296 0.000000 5 H 2.676272 2.154829 3.403848 4.702141 0.000000 6 H 1.094692 2.149648 3.308699 3.839788 2.598394 7 C 2.501811 1.403295 2.422205 3.828190 1.087871 8 C 3.822593 2.414849 1.404885 2.514143 3.858591 9 H 3.975904 3.390755 2.164777 1.096127 5.491611 10 C 4.313412 2.802817 2.436308 3.806159 3.394198 11 C 3.795300 2.432465 2.812207 4.324652 2.148097 12 H 4.698628 3.396770 2.153336 2.690313 4.945854 13 H 5.399840 3.889250 3.417815 4.664989 4.295220 14 H 4.654056 3.415494 3.898605 5.411001 2.475581 15 S 2.655878 3.093823 2.797660 1.832373 5.049373 16 O 1.434704 2.480784 2.871552 2.556119 4.076327 17 O 3.801379 4.360127 3.940294 2.637076 6.328387 18 H 1.101362 2.154718 3.215894 3.682541 2.808829 19 H 3.478468 3.128530 2.184146 1.101125 5.206876 6 7 8 9 10 6 H 0.000000 7 C 2.737462 0.000000 8 C 4.475834 2.770723 0.000000 9 H 4.877253 4.547559 2.683336 0.000000 10 C 4.787418 2.408001 1.390582 4.050473 0.000000 11 C 4.075572 1.390246 2.410852 4.818165 1.397502 12 H 5.398662 3.857987 1.087268 2.468746 2.148367 13 H 5.852350 3.395443 2.151184 4.741064 1.086457 14 H 4.794389 2.152384 3.397979 5.884188 2.160032 15 S 3.554837 4.469477 4.068686 2.374298 5.190483 16 O 2.008868 3.752379 4.272667 3.523373 5.115050 17 O 4.480018 5.761563 5.133921 3.003524 6.362711 18 H 1.771343 2.852404 4.407144 4.494425 4.789755 19 H 4.073918 4.363744 3.022104 1.765910 4.287849 11 12 13 14 15 11 C 0.000000 12 H 3.396006 0.000000 13 H 2.159387 2.473978 0.000000 14 H 1.086416 4.296554 2.493021 0.000000 15 S 5.355284 4.403393 6.152763 6.399724 0.000000 16 O 4.906488 4.907051 6.174521 5.864238 1.691799 17 O 6.629534 5.277515 7.278081 7.690800 1.476588 18 H 4.154117 5.294608 5.853958 4.912270 2.981339 19 H 4.837481 3.072003 5.088469 5.901566 2.401554 16 17 18 19 16 O 0.000000 17 O 2.480567 0.000000 18 H 2.082581 4.225230 0.000000 19 H 2.810127 2.661044 4.335563 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.311536 1.731437 0.053561 2 6 0 -0.829283 0.739850 0.036106 3 6 0 -0.617690 -0.642202 0.099201 4 6 0 0.765889 -1.240450 0.232881 5 1 0 -2.296238 2.311994 -0.104233 6 1 0 0.128820 2.501982 0.809356 7 6 0 -2.138307 1.236631 -0.058236 8 6 0 -1.728895 -1.501021 0.062392 9 1 0 0.837556 -2.193236 -0.304295 10 6 0 -3.023936 -1.002372 -0.026704 11 6 0 -3.231410 0.378198 -0.089911 12 1 0 -1.566570 -2.575185 0.106802 13 1 0 -3.869280 -1.684448 -0.050297 14 1 0 -4.238951 0.778594 -0.159493 15 16 0 2.081146 -0.177720 -0.473021 16 8 0 1.583763 1.174533 0.413661 17 8 0 3.320401 -0.585904 0.218314 18 1 0 0.389730 2.235909 -0.922344 19 1 0 1.035860 -1.441541 1.281287 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4958320 0.6657400 0.5424271 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 698.0087077988 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.08D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Tutorial\XylylenePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001908 -0.000115 -0.001653 Ang= -0.29 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151356049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.242874572 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002982686 -0.002916824 0.002728645 2 6 0.002315824 0.000167425 -0.001571841 3 6 -0.001218504 0.003665907 -0.000893522 4 6 -0.002119293 0.006545604 -0.002828269 5 1 0.000011095 -0.000379534 -0.000037235 6 1 -0.000350931 -0.000876631 -0.000029730 7 6 -0.000839408 0.000019261 0.000745559 8 6 -0.000681031 -0.000721620 -0.000013869 9 1 0.000123968 0.001520439 -0.000897535 10 6 0.000040430 0.000371121 -0.000360485 11 6 -0.000111836 0.000246487 0.000169692 12 1 -0.000154421 0.000123600 0.000206285 13 1 -0.000087115 0.000058426 0.000168732 14 1 0.000064229 -0.000194950 0.000037194 15 16 0.009118801 0.004548751 -0.001835255 16 8 0.006598434 -0.003808221 -0.004811636 17 8 -0.008235873 -0.002075832 0.009602462 18 1 0.000344107 0.000061871 -0.000109156 19 1 -0.001835791 -0.006355280 -0.000270036 ------------------------------------------------------------------- Cartesian Forces: Max 0.009602462 RMS 0.002983697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010326313 RMS 0.002100885 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.55D-03 DEPred=-5.92D-03 R= 7.70D-01 TightC=F SS= 1.41D+00 RLast= 3.44D-01 DXNew= 5.0454D-01 1.0325D+00 Trust test= 7.70D-01 RLast= 3.44D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00831 0.01186 0.01437 0.01625 0.02053 Eigenvalues --- 0.02068 0.02085 0.02126 0.02127 0.02149 Eigenvalues --- 0.02194 0.04693 0.05577 0.06512 0.06778 Eigenvalues --- 0.07567 0.09764 0.11848 0.11941 0.12727 Eigenvalues --- 0.15969 0.15992 0.16000 0.16000 0.16202 Eigenvalues --- 0.20295 0.21422 0.22001 0.22609 0.23820 Eigenvalues --- 0.24434 0.24701 0.30703 0.31682 0.32414 Eigenvalues --- 0.32517 0.32711 0.32967 0.34832 0.34939 Eigenvalues --- 0.34950 0.35009 0.35570 0.40221 0.40864 Eigenvalues --- 0.41151 0.44255 0.45204 0.45832 0.46546 Eigenvalues --- 0.86764 RFO step: Lambda=-2.22973971D-03 EMin= 8.31056739D-03 Quartic linear search produced a step of -0.16072. Iteration 1 RMS(Cart)= 0.02793426 RMS(Int)= 0.00104793 Iteration 2 RMS(Cart)= 0.00102454 RMS(Int)= 0.00019496 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00019496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85656 0.00354 -0.00193 0.01596 0.01405 2.87061 R2 2.06867 0.00002 0.00497 -0.01023 -0.00525 2.06342 R3 2.71120 -0.00233 -0.00231 -0.00030 -0.00254 2.70866 R4 2.08127 -0.00017 0.00321 -0.00707 -0.00387 2.07741 R5 2.64482 0.00294 0.00156 0.00429 0.00585 2.65067 R6 2.65184 -0.00107 0.00094 -0.00386 -0.00291 2.64893 R7 2.85971 0.00012 -0.00694 0.01489 0.00791 2.86762 R8 2.65485 -0.00075 0.00123 -0.00397 -0.00273 2.65212 R9 2.07138 0.00084 0.00364 -0.00540 -0.00176 2.06962 R10 3.46268 0.00093 -0.00285 0.00534 0.00254 3.46522 R11 2.08083 -0.00288 0.00256 -0.01266 -0.01010 2.07072 R12 2.05578 0.00033 0.00059 -0.00045 0.00015 2.05593 R13 2.62718 0.00049 0.00099 -0.00112 -0.00015 2.62704 R14 2.62782 0.00001 0.00082 -0.00174 -0.00094 2.62688 R15 2.05464 0.00025 0.00047 -0.00038 0.00009 2.05473 R16 2.64090 0.00038 0.00076 -0.00094 -0.00019 2.64070 R17 2.05311 -0.00003 0.00071 -0.00154 -0.00083 2.05228 R18 2.05303 -0.00002 0.00056 -0.00120 -0.00064 2.05239 R19 3.19704 0.00524 -0.00137 0.01333 0.01187 3.20891 R20 2.79035 0.01033 -0.00383 0.01745 0.01362 2.80397 A1 1.92169 0.00119 0.00484 -0.00442 0.00044 1.92213 A2 2.00149 0.00065 0.00001 0.00043 0.00070 2.00219 A3 1.92177 -0.00093 0.00111 -0.00460 -0.00356 1.91821 A4 1.82135 -0.00134 -0.00607 0.01169 0.00550 1.82685 A5 1.87676 -0.00042 0.00518 -0.01578 -0.01044 1.86631 A6 1.91478 0.00080 -0.00521 0.01215 0.00692 1.92170 A7 2.13310 0.00136 0.00433 -0.00246 0.00199 2.13510 A8 2.06298 -0.00039 -0.00426 0.00624 0.00188 2.06486 A9 2.08706 -0.00098 -0.00013 -0.00385 -0.00401 2.08305 A10 2.13245 -0.00075 0.00209 -0.00807 -0.00593 2.12652 A11 2.07475 0.00064 0.00092 0.00101 0.00192 2.07667 A12 2.07580 0.00012 -0.00301 0.00723 0.00414 2.07994 A13 1.93919 -0.00179 -0.00043 0.00643 0.00607 1.94526 A14 1.97463 -0.00013 0.00153 -0.01455 -0.01285 1.96178 A15 1.96109 0.00343 -0.00765 0.02639 0.01799 1.97908 A16 1.84254 0.00259 0.00853 0.00402 0.01262 1.85515 A17 1.86694 0.00113 -0.00215 0.02177 0.01963 1.88657 A18 1.87206 -0.00531 0.00048 -0.04485 -0.04433 1.82773 A19 2.08083 -0.00029 0.00124 -0.00409 -0.00287 2.07796 A20 2.11342 0.00021 -0.00074 0.00261 0.00190 2.11532 A21 2.08893 0.00008 -0.00050 0.00148 0.00097 2.08990 A22 2.11658 -0.00017 -0.00127 0.00184 0.00058 2.11716 A23 2.07691 -0.00006 0.00174 -0.00398 -0.00225 2.07467 A24 2.08969 0.00023 -0.00047 0.00214 0.00166 2.09135 A25 2.08909 -0.00023 0.00058 -0.00226 -0.00169 2.08740 A26 2.09542 -0.00009 0.00004 -0.00061 -0.00056 2.09485 A27 2.09867 0.00031 -0.00062 0.00286 0.00225 2.10091 A28 2.08544 0.00052 0.00065 0.00061 0.00125 2.08670 A29 2.09795 -0.00047 -0.00010 -0.00187 -0.00196 2.09598 A30 2.09979 -0.00005 -0.00054 0.00125 0.00071 2.10050 A31 1.62146 0.00324 0.01206 -0.00977 0.00275 1.62421 A32 1.83560 0.00640 0.01799 0.00564 0.02364 1.85924 A33 1.79498 0.00431 0.00753 0.03931 0.04800 1.84298 A34 2.02574 -0.00191 0.00487 -0.03317 -0.02828 1.99746 D1 -2.26114 -0.00119 0.00100 -0.01990 -0.01902 -2.28017 D2 0.89000 -0.00061 0.00414 -0.01208 -0.00806 0.88194 D3 -0.21375 -0.00164 -0.00336 -0.00781 -0.01122 -0.22497 D4 2.93739 -0.00106 -0.00022 0.00001 -0.00026 2.93713 D5 1.95560 -0.00083 -0.00939 0.00504 -0.00433 1.95128 D6 -1.17644 -0.00025 -0.00625 0.01285 0.00664 -1.16981 D7 0.92392 -0.00139 -0.01228 0.03006 0.01764 0.94157 D8 3.02766 -0.00047 -0.01043 0.03283 0.02238 3.05004 D9 -1.24913 -0.00128 -0.00967 0.02611 0.01629 -1.23284 D10 0.03404 -0.00045 0.00243 -0.00194 0.00042 0.03446 D11 -3.12884 0.00028 0.00249 0.00742 0.00981 -3.11904 D12 -3.11723 -0.00104 -0.00082 -0.00981 -0.01062 -3.12785 D13 0.00307 -0.00030 -0.00076 -0.00045 -0.00123 0.00184 D14 -0.01214 -0.00026 -0.00163 -0.00477 -0.00641 -0.01854 D15 3.13256 -0.00013 -0.00249 -0.00270 -0.00518 3.12738 D16 3.13875 0.00029 0.00135 0.00283 0.00419 -3.14025 D17 0.00026 0.00042 0.00049 0.00490 0.00542 0.00567 D18 -2.54760 0.00045 0.00001 -0.01988 -0.01988 -2.56747 D19 -0.47861 0.00243 0.01183 -0.02005 -0.00823 -0.48684 D20 1.64458 -0.00208 0.00791 -0.07013 -0.06247 1.58210 D21 0.61530 -0.00029 -0.00010 -0.02918 -0.02926 0.58604 D22 2.68428 0.00169 0.01172 -0.02934 -0.01761 2.66667 D23 -1.47572 -0.00282 0.00780 -0.07942 -0.07185 -1.54757 D24 -0.00690 0.00000 0.00113 -0.00531 -0.00416 -0.01106 D25 3.13687 -0.00012 0.00029 -0.00295 -0.00266 3.13421 D26 3.11411 0.00070 0.00125 0.00356 0.00485 3.11896 D27 -0.02531 0.00058 0.00041 0.00592 0.00635 -0.01896 D28 0.91725 -0.00191 -0.01935 0.04658 0.02777 0.94502 D29 2.73493 0.00431 -0.00325 0.08541 0.08211 2.81704 D30 3.04147 -0.00247 -0.01283 0.04864 0.03609 3.07756 D31 -1.42403 0.00375 0.00328 0.08747 0.09043 -1.33360 D32 -1.25524 -0.00232 -0.01097 0.05543 0.04431 -1.21093 D33 0.56244 0.00390 0.00514 0.09426 0.09865 0.66109 D34 0.00008 -0.00022 -0.00056 -0.00362 -0.00420 -0.00412 D35 3.13766 -0.00016 0.00051 -0.00374 -0.00324 3.13442 D36 -3.13840 -0.00009 -0.00142 -0.00154 -0.00295 -3.14135 D37 -0.00081 -0.00003 -0.00035 -0.00165 -0.00200 -0.00281 D38 0.00729 0.00019 -0.00121 0.00661 0.00540 0.01269 D39 -3.13785 0.00002 -0.00098 0.00410 0.00311 -3.13475 D40 -3.13650 0.00032 -0.00036 0.00423 0.00388 -3.13262 D41 0.00155 0.00014 -0.00013 0.00171 0.00158 0.00313 D42 -0.00379 -0.00009 0.00091 -0.00210 -0.00121 -0.00500 D43 -3.14138 -0.00015 -0.00016 -0.00198 -0.00216 3.13965 D44 3.14135 0.00009 0.00068 0.00043 0.00110 -3.14073 D45 0.00377 0.00003 -0.00040 0.00055 0.00015 0.00392 D46 -1.18579 0.00185 0.01946 -0.04759 -0.02857 -1.21436 D47 -3.04074 -0.00610 -0.00453 -0.05564 -0.06032 -3.10106 Item Value Threshold Converged? Maximum Force 0.010326 0.000450 NO RMS Force 0.002101 0.000300 NO Maximum Displacement 0.199238 0.001800 NO RMS Displacement 0.028047 0.001200 NO Predicted change in Energy=-1.329183D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.746595 0.739710 0.039453 2 6 0 1.804401 2.111964 -0.609494 3 6 0 1.203821 3.240597 -0.032440 4 6 0 0.491465 3.172298 1.305705 5 1 0 2.926295 1.359239 -2.284226 6 1 0 2.745359 0.300149 0.078575 7 6 0 2.463220 2.237968 -1.840346 8 6 0 1.277096 4.469401 -0.706469 9 1 0 -0.352881 3.868652 1.346048 10 6 0 1.941687 4.588151 -1.921606 11 6 0 2.537589 3.461900 -2.495351 12 1 0 0.804914 5.341587 -0.260828 13 1 0 1.991053 5.550635 -2.422230 14 1 0 3.058355 3.540426 -3.445196 15 16 0 -0.197938 1.507579 1.646226 16 8 0 1.295973 0.738712 1.400136 17 8 0 -0.443567 1.443405 3.108141 18 1 0 1.123579 0.065575 -0.565435 19 1 0 1.146674 3.382144 2.158583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519063 0.000000 3 C 2.560118 1.402675 0.000000 4 C 3.015995 2.552664 1.517481 0.000000 5 H 2.678618 2.151737 3.402493 4.701402 0.000000 6 H 1.091913 2.154418 3.321881 3.851639 2.595620 7 C 2.508380 1.401755 2.420717 3.828632 1.087949 8 C 3.832417 2.417636 1.403440 2.519630 3.857756 9 H 3.988141 3.400582 2.172097 1.095197 5.498094 10 C 4.323692 2.805707 2.435015 3.810948 3.395117 11 C 3.802791 2.432355 2.809598 4.326491 2.148685 12 H 4.706824 3.398677 2.150685 2.694085 4.945047 13 H 5.409680 3.891698 3.415715 4.669342 4.296688 14 H 4.659131 3.413812 3.895650 5.412532 2.474443 15 S 2.636769 3.076185 2.790376 1.833717 5.023076 16 O 1.433360 2.486550 2.884475 2.564856 4.076461 17 O 3.835211 4.395581 3.975806 2.666857 6.359299 18 H 1.099317 2.157120 3.220448 3.681366 2.806705 19 H 3.439923 3.115800 2.196334 1.095780 5.195936 6 7 8 9 10 6 H 0.000000 7 C 2.741716 0.000000 8 C 4.489404 2.769812 0.000000 9 H 4.892831 4.554411 2.688968 0.000000 10 C 4.799331 2.408726 1.390087 4.057128 0.000000 11 C 4.082271 1.390169 2.409149 4.824584 1.397399 12 H 5.412635 3.857110 1.087318 2.468213 2.148977 13 H 5.864351 3.396365 2.150032 4.745842 1.086019 14 H 4.797325 2.150843 3.396542 5.890694 2.160092 15 S 3.546605 4.446506 4.059961 2.385117 5.176615 16 O 2.009871 3.756456 4.284411 3.538103 5.125339 17 O 4.544728 5.793812 5.164163 2.999170 6.393530 18 H 1.760666 2.852951 4.408757 4.505230 4.791889 19 H 4.047335 4.362781 3.067191 1.773575 4.328330 11 12 13 14 15 11 C 0.000000 12 H 3.395361 0.000000 13 H 2.160293 2.474325 0.000000 14 H 1.086079 4.296786 2.495302 0.000000 15 S 5.334336 4.397975 6.139244 6.376401 0.000000 16 O 4.912452 4.917967 6.184515 5.867950 1.698083 17 O 6.660386 5.301365 7.306279 7.720568 1.483795 18 H 4.154398 5.294396 5.855432 4.910292 2.952495 19 H 4.857994 3.132054 5.138013 5.922999 2.363151 16 17 18 19 16 O 0.000000 17 O 2.537690 0.000000 18 H 2.084779 4.224870 0.000000 19 H 2.754136 2.681275 4.291904 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.317312 1.734741 0.061099 2 6 0 -0.830321 0.739647 0.044432 3 6 0 -0.623238 -0.645631 0.119383 4 6 0 0.764872 -1.240762 0.266760 5 1 0 -2.291799 2.308822 -0.133734 6 1 0 0.123014 2.520202 0.794293 7 6 0 -2.136742 1.233598 -0.074704 8 6 0 -1.733407 -1.502832 0.070655 9 1 0 0.842710 -2.206921 -0.243079 10 6 0 -3.026612 -1.004403 -0.036727 11 6 0 -3.230170 0.375979 -0.113119 12 1 0 -1.570212 -2.576610 0.121905 13 1 0 -3.871197 -1.686486 -0.066328 14 1 0 -4.235214 0.778549 -0.199094 15 16 0 2.064880 -0.170105 -0.458631 16 8 0 1.583045 1.183446 0.446477 17 8 0 3.352370 -0.608740 0.134342 18 1 0 0.401516 2.225407 -0.919030 19 1 0 1.069626 -1.380947 1.309932 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4862105 0.6643566 0.5410058 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 697.0970500263 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.08D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Tutorial\XylylenePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000411 -0.000454 0.000039 Ang= 0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151356049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.244350180 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002320573 0.000991931 0.000403469 2 6 0.000537237 -0.000488664 0.000536913 3 6 -0.001066694 0.000624628 0.001832731 4 6 -0.000271913 0.001427976 -0.002289317 5 1 0.000159905 -0.000187201 -0.000292153 6 1 0.001668874 -0.000830750 0.000861074 7 6 -0.000190894 -0.001114956 0.000903313 8 6 -0.001173329 -0.000210934 0.001276521 9 1 0.000186272 0.001089399 -0.000145062 10 6 0.000266812 -0.000290023 -0.000868306 11 6 -0.000094176 0.000835010 -0.000047908 12 1 -0.000024350 0.000229538 0.000073248 13 1 -0.000003771 0.000195612 -0.000089588 14 1 0.000130400 -0.000053314 -0.000188432 15 16 -0.001889399 0.000298805 -0.002635576 16 8 0.005012636 -0.000962627 -0.000515279 17 8 -0.000369193 -0.000304965 0.000995557 18 1 -0.001488642 -0.000285949 -0.000209210 19 1 0.000930798 -0.000963514 0.000398006 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012636 RMS 0.001143686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002791908 RMS 0.000694610 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.48D-03 DEPred=-1.33D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 8.4853D-01 6.9628D-01 Trust test= 1.11D+00 RLast= 2.32D-01 DXMaxT set to 6.96D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00755 0.01118 0.01439 0.01598 0.01966 Eigenvalues --- 0.02058 0.02070 0.02086 0.02126 0.02131 Eigenvalues --- 0.02149 0.04734 0.05590 0.06429 0.07217 Eigenvalues --- 0.07644 0.09993 0.11850 0.12139 0.12447 Eigenvalues --- 0.15968 0.15998 0.16000 0.16005 0.16733 Eigenvalues --- 0.19702 0.21595 0.22009 0.22776 0.23792 Eigenvalues --- 0.24364 0.24709 0.31242 0.32405 0.32503 Eigenvalues --- 0.32568 0.32952 0.33794 0.34804 0.34880 Eigenvalues --- 0.34950 0.34993 0.35161 0.40035 0.41076 Eigenvalues --- 0.41214 0.44089 0.45195 0.45830 0.46707 Eigenvalues --- 0.86652 RFO step: Lambda=-5.01299928D-04 EMin= 7.55090677D-03 Quartic linear search produced a step of 0.20008. Iteration 1 RMS(Cart)= 0.02560261 RMS(Int)= 0.00054672 Iteration 2 RMS(Cart)= 0.00063611 RMS(Int)= 0.00014354 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00014354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87061 -0.00030 0.00281 0.00120 0.00405 2.87466 R2 2.06342 0.00189 -0.00105 0.00495 0.00390 2.06732 R3 2.70866 -0.00234 -0.00051 -0.00600 -0.00652 2.70213 R4 2.07741 0.00113 -0.00077 0.00288 0.00211 2.07951 R5 2.65067 0.00091 0.00117 0.00250 0.00371 2.65438 R6 2.64893 -0.00037 -0.00058 -0.00154 -0.00214 2.64680 R7 2.86762 -0.00279 0.00158 -0.00718 -0.00557 2.86205 R8 2.65212 -0.00041 -0.00055 -0.00185 -0.00242 2.64970 R9 2.06962 0.00054 -0.00035 0.00046 0.00011 2.06973 R10 3.46522 0.00082 0.00051 0.00320 0.00370 3.46893 R11 2.07072 0.00068 -0.00202 0.00143 -0.00059 2.07013 R12 2.05593 0.00034 0.00003 0.00093 0.00096 2.05688 R13 2.62704 0.00091 -0.00003 0.00213 0.00212 2.62916 R14 2.62688 0.00095 -0.00019 0.00225 0.00208 2.62897 R15 2.05473 0.00022 0.00002 0.00058 0.00060 2.05533 R16 2.64070 0.00010 -0.00004 0.00027 0.00027 2.64097 R17 2.05228 0.00021 -0.00017 0.00044 0.00027 2.05255 R18 2.05239 0.00022 -0.00013 0.00054 0.00041 2.05280 R19 3.20891 0.00260 0.00238 0.00847 0.01075 3.21966 R20 2.80397 0.00105 0.00273 0.00308 0.00581 2.80977 A1 1.92213 0.00043 0.00009 0.00495 0.00524 1.92738 A2 2.00219 0.00016 0.00014 -0.00543 -0.00560 1.99659 A3 1.91821 -0.00001 -0.00071 -0.00009 -0.00087 1.91734 A4 1.82685 -0.00091 0.00110 -0.00183 -0.00067 1.82619 A5 1.86631 0.00048 -0.00209 0.00699 0.00487 1.87119 A6 1.92170 -0.00014 0.00138 -0.00366 -0.00216 1.91954 A7 2.13510 0.00066 0.00040 -0.00025 -0.00008 2.13502 A8 2.06486 -0.00059 0.00038 0.00067 0.00120 2.06606 A9 2.08305 -0.00007 -0.00080 -0.00055 -0.00133 2.08172 A10 2.12652 0.00005 -0.00119 -0.00424 -0.00566 2.12086 A11 2.07667 0.00051 0.00038 0.00283 0.00324 2.07990 A12 2.07994 -0.00055 0.00083 0.00150 0.00248 2.08242 A13 1.94526 -0.00048 0.00122 0.00362 0.00498 1.95024 A14 1.96178 -0.00104 -0.00257 -0.01441 -0.01739 1.94439 A15 1.97908 0.00050 0.00360 -0.00090 0.00228 1.98136 A16 1.85515 0.00113 0.00252 0.01240 0.01517 1.87032 A17 1.88657 0.00018 0.00393 0.00771 0.01161 1.89818 A18 1.82773 -0.00019 -0.00887 -0.00755 -0.01649 1.81124 A19 2.07796 0.00029 -0.00057 0.00165 0.00109 2.07905 A20 2.11532 -0.00022 0.00038 -0.00136 -0.00102 2.11430 A21 2.08990 -0.00007 0.00019 -0.00027 -0.00006 2.08984 A22 2.11716 -0.00043 0.00012 -0.00253 -0.00245 2.11471 A23 2.07467 0.00028 -0.00045 0.00129 0.00086 2.07553 A24 2.09135 0.00015 0.00033 0.00124 0.00159 2.09295 A25 2.08740 0.00003 -0.00034 0.00034 0.00002 2.08742 A26 2.09485 -0.00003 -0.00011 -0.00043 -0.00055 2.09430 A27 2.10091 0.00000 0.00045 0.00010 0.00054 2.10146 A28 2.08670 0.00019 0.00025 0.00129 0.00155 2.08825 A29 2.09598 -0.00017 -0.00039 -0.00131 -0.00171 2.09427 A30 2.10050 -0.00002 0.00014 0.00003 0.00016 2.10066 A31 1.62421 0.00074 0.00055 -0.01293 -0.01321 1.61100 A32 1.85924 -0.00010 0.00473 -0.00591 -0.00112 1.85812 A33 1.84298 -0.00062 0.00960 -0.00360 0.00612 1.84911 A34 1.99746 -0.00199 -0.00566 -0.02543 -0.03157 1.96589 D1 -2.28017 0.00012 -0.00381 -0.00413 -0.00799 -2.28816 D2 0.88194 0.00020 -0.00161 0.00304 0.00143 0.88337 D3 -0.22497 -0.00064 -0.00224 -0.00650 -0.00880 -0.23378 D4 2.93713 -0.00056 -0.00005 0.00067 0.00062 2.93775 D5 1.95128 -0.00071 -0.00087 -0.01560 -0.01659 1.93468 D6 -1.16981 -0.00063 0.00133 -0.00842 -0.00717 -1.17698 D7 0.94157 0.00023 0.00353 0.02675 0.02996 0.97152 D8 3.05004 0.00022 0.00448 0.02850 0.03277 3.08281 D9 -1.23284 0.00023 0.00326 0.03398 0.03708 -1.19576 D10 0.03446 -0.00038 0.00008 0.00117 0.00130 0.03575 D11 -3.11904 -0.00003 0.00196 0.01008 0.01209 -3.10695 D12 -3.12785 -0.00046 -0.00213 -0.00606 -0.00818 -3.13604 D13 0.00184 -0.00012 -0.00025 0.00285 0.00261 0.00445 D14 -0.01854 0.00000 -0.00128 -0.00553 -0.00685 -0.02539 D15 3.12738 0.00003 -0.00104 -0.00878 -0.00985 3.11753 D16 -3.14025 0.00007 0.00084 0.00142 0.00227 -3.13798 D17 0.00567 0.00010 0.00108 -0.00184 -0.00074 0.00494 D18 -2.56747 -0.00020 -0.00398 -0.02946 -0.03335 -2.60082 D19 -0.48684 0.00020 -0.00165 -0.02092 -0.02246 -0.50930 D20 1.58210 -0.00044 -0.01250 -0.04169 -0.05428 1.52783 D21 0.58604 -0.00056 -0.00585 -0.03840 -0.04416 0.54188 D22 2.66667 -0.00015 -0.00352 -0.02986 -0.03327 2.63340 D23 -1.54757 -0.00079 -0.01438 -0.05063 -0.06509 -1.61266 D24 -0.01106 0.00008 -0.00083 -0.00071 -0.00157 -0.01263 D25 3.13421 -0.00003 -0.00053 -0.00168 -0.00223 3.13198 D26 3.11896 0.00043 0.00097 0.00792 0.00893 3.12789 D27 -0.01896 0.00031 0.00127 0.00695 0.00827 -0.01069 D28 0.94502 0.00077 0.00556 0.04070 0.04632 0.99134 D29 2.81704 0.00035 0.01643 0.03179 0.04831 2.86535 D30 3.07756 0.00031 0.00722 0.04478 0.05197 3.12953 D31 -1.33360 -0.00011 0.01809 0.03588 0.05397 -1.27964 D32 -1.21093 0.00090 0.00887 0.05534 0.06398 -1.14695 D33 0.66109 0.00048 0.01974 0.04643 0.06598 0.72707 D34 -0.00412 -0.00004 -0.00084 -0.00136 -0.00222 -0.00634 D35 3.13442 -0.00003 -0.00065 0.00099 0.00033 3.13475 D36 -3.14135 -0.00001 -0.00059 -0.00464 -0.00525 3.13659 D37 -0.00281 0.00000 -0.00040 -0.00229 -0.00270 -0.00551 D38 0.01269 -0.00003 0.00108 -0.00249 -0.00139 0.01130 D39 -3.13475 -0.00005 0.00062 -0.00030 0.00032 -3.13442 D40 -3.13262 0.00009 0.00078 -0.00152 -0.00072 -3.13334 D41 0.00313 0.00007 0.00032 0.00067 0.00099 0.00412 D42 -0.00500 0.00000 -0.00024 0.00349 0.00325 -0.00175 D43 3.13965 -0.00001 -0.00043 0.00114 0.00070 3.14035 D44 -3.14073 0.00002 0.00022 0.00130 0.00153 -3.13920 D45 0.00392 0.00001 0.00003 -0.00105 -0.00102 0.00290 D46 -1.21436 -0.00084 -0.00572 -0.04353 -0.04924 -1.26360 D47 -3.10106 -0.00087 -0.01207 -0.03278 -0.04480 3.13732 Item Value Threshold Converged? Maximum Force 0.002792 0.000450 NO RMS Force 0.000695 0.000300 NO Maximum Displacement 0.128106 0.001800 NO RMS Displacement 0.025840 0.001200 NO Predicted change in Energy=-2.844437D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.757076 0.744005 0.052718 2 6 0 1.816214 2.116470 -0.600665 3 6 0 1.215608 3.248606 -0.025730 4 6 0 0.507643 3.176361 1.311196 5 1 0 2.926091 1.358492 -2.281126 6 1 0 2.753928 0.294790 0.088427 7 6 0 2.464468 2.238119 -1.836268 8 6 0 1.274881 4.473342 -0.705849 9 1 0 -0.318554 3.892800 1.371982 10 6 0 1.929180 4.587044 -1.928293 11 6 0 2.527740 3.460146 -2.498335 12 1 0 0.800642 5.345333 -0.261240 13 1 0 1.969214 5.546643 -2.435561 14 1 0 3.040844 3.534661 -3.452908 15 16 0 -0.199332 1.508066 1.605633 16 8 0 1.317343 0.756049 1.413279 17 8 0 -0.511357 1.432890 3.057448 18 1 0 1.119030 0.073746 -0.542764 19 1 0 1.173030 3.332529 2.167302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521206 0.000000 3 C 2.563663 1.404638 0.000000 4 C 3.010184 2.547732 1.514532 0.000000 5 H 2.681607 2.151815 3.403688 4.696628 0.000000 6 H 1.093976 2.161637 3.332340 3.852844 2.603052 7 C 2.510189 1.400624 2.420492 3.823087 1.088456 8 C 3.836130 2.420527 1.402161 2.517794 3.861384 9 H 3.995449 3.406453 2.173072 1.095255 5.504147 10 C 4.327005 2.806972 2.433176 3.808554 3.397333 11 C 3.805156 2.431642 2.807172 4.321325 2.150073 12 H 4.710154 3.401786 2.150332 2.694966 4.948977 13 H 5.413120 3.893114 3.414115 4.668256 4.298845 14 H 4.661033 3.412663 3.893438 5.407603 2.474258 15 S 2.612062 3.049645 2.773604 1.835678 4.989743 16 O 1.429908 2.481046 2.879919 2.554201 4.074265 17 O 3.827369 4.389380 3.973062 2.669728 6.349957 18 H 1.100431 2.159199 3.218134 3.665676 2.817436 19 H 3.393086 3.090975 2.195051 1.095466 5.172867 6 7 8 9 10 6 H 0.000000 7 C 2.750412 0.000000 8 C 4.503194 2.772939 0.000000 9 H 4.902381 4.558076 2.682060 0.000000 10 C 4.813607 2.410903 1.391188 4.052912 0.000000 11 C 4.094139 1.391290 2.410234 4.823684 1.397541 12 H 5.426378 3.860545 1.087634 2.455578 2.151201 13 H 5.879477 3.398641 2.150808 4.739880 1.086164 14 H 4.808340 2.150989 3.397952 5.890109 2.160499 15 S 3.534925 4.413104 4.038454 2.399117 5.147747 16 O 2.007927 3.751264 4.279109 3.537947 5.120251 17 O 4.557680 5.783804 5.157267 2.988164 6.384553 18 H 1.766396 2.857948 4.405376 4.507558 4.790187 19 H 4.006098 4.346737 3.093028 1.780804 4.349652 11 12 13 14 15 11 C 0.000000 12 H 3.397262 0.000000 13 H 2.160870 2.476643 0.000000 14 H 1.086295 4.299277 2.496288 0.000000 15 S 5.300008 4.382896 6.110969 6.339926 0.000000 16 O 4.906926 4.912486 6.179667 5.862671 1.703770 17 O 6.649255 5.295492 7.297215 7.708456 1.486868 18 H 4.156492 5.288691 5.853041 4.913272 2.900166 19 H 4.860009 3.176141 5.169387 5.925904 2.351066 16 17 18 19 16 O 0.000000 17 O 2.550598 0.000000 18 H 2.081098 4.179349 0.000000 19 H 2.688424 2.690381 4.238755 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.330400 1.732279 0.071128 2 6 0 -0.823013 0.740578 0.055785 3 6 0 -0.621913 -0.646868 0.142732 4 6 0 0.763382 -1.237510 0.303688 5 1 0 -2.277960 2.311704 -0.156348 6 1 0 0.136378 2.532568 0.791320 7 6 0 -2.125297 1.236319 -0.085792 8 6 0 -1.730349 -1.503324 0.080225 9 1 0 0.841407 -2.223169 -0.167452 10 6 0 -3.021284 -1.001637 -0.050927 11 6 0 -3.220007 0.379107 -0.135642 12 1 0 -1.569112 -2.577341 0.138857 13 1 0 -3.866875 -1.682181 -0.090780 14 1 0 -4.222604 0.784155 -0.239436 15 16 0 2.041492 -0.167159 -0.464750 16 8 0 1.582755 1.175362 0.478664 17 8 0 3.350503 -0.618828 0.076787 18 1 0 0.432216 2.202493 -0.918559 19 1 0 1.085104 -1.319609 1.347623 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4780544 0.6681940 0.5443603 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 697.7792899161 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.09D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Tutorial\XylylenePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000439 -0.000400 0.000809 Ang= 0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151356049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.244675786 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072795 0.000571278 -0.000879406 2 6 0.000424210 -0.000465449 0.000160095 3 6 -0.000648768 -0.000296691 0.001328157 4 6 -0.000368039 -0.000390128 -0.001528955 5 1 0.000084111 0.000138663 -0.000110109 6 1 0.000537789 -0.000161169 -0.000017085 7 6 0.000046489 -0.000621318 0.000397020 8 6 -0.000481639 -0.000145745 0.000286842 9 1 0.000360481 0.000472101 0.000183137 10 6 0.000458907 -0.000427623 -0.000513605 11 6 -0.000189882 0.000756279 -0.000093642 12 1 0.000094621 0.000020686 -0.000085689 13 1 0.000025548 0.000052342 -0.000133685 14 1 0.000033137 0.000062354 -0.000081697 15 16 -0.002179305 0.000705069 0.002480681 16 8 0.001520510 -0.000191262 0.000531676 17 8 0.000232592 -0.000520111 -0.002022960 18 1 -0.000453150 -0.000022858 -0.000302521 19 1 0.000575183 0.000463582 0.000401747 ------------------------------------------------------------------- Cartesian Forces: Max 0.002480681 RMS 0.000711112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001998478 RMS 0.000378695 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -3.26D-04 DEPred=-2.84D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 1.1710D+00 6.1389D-01 Trust test= 1.14D+00 RLast= 2.05D-01 DXMaxT set to 6.96D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00696 0.01048 0.01440 0.01587 0.02028 Eigenvalues --- 0.02068 0.02079 0.02088 0.02127 0.02131 Eigenvalues --- 0.02149 0.04818 0.05650 0.06529 0.07259 Eigenvalues --- 0.07666 0.09932 0.11759 0.12132 0.12838 Eigenvalues --- 0.15963 0.15997 0.16000 0.16002 0.16481 Eigenvalues --- 0.19393 0.21585 0.22006 0.22896 0.23681 Eigenvalues --- 0.24514 0.24716 0.31360 0.32401 0.32439 Eigenvalues --- 0.32555 0.32956 0.33629 0.33795 0.34848 Eigenvalues --- 0.34954 0.34962 0.35019 0.39888 0.41113 Eigenvalues --- 0.42144 0.44100 0.45251 0.45835 0.46538 Eigenvalues --- 0.89511 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.68227699D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12375 -0.12375 Iteration 1 RMS(Cart)= 0.00757507 RMS(Int)= 0.00004066 Iteration 2 RMS(Cart)= 0.00004188 RMS(Int)= 0.00002225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87466 -0.00086 0.00050 -0.00255 -0.00204 2.87262 R2 2.06732 0.00056 0.00048 0.00142 0.00191 2.06922 R3 2.70213 0.00072 -0.00081 0.00210 0.00130 2.70343 R4 2.07951 0.00044 0.00026 0.00120 0.00146 2.08098 R5 2.65438 0.00032 0.00046 0.00084 0.00130 2.65568 R6 2.64680 0.00009 -0.00026 0.00019 -0.00007 2.64672 R7 2.86205 -0.00071 -0.00069 -0.00163 -0.00232 2.85973 R8 2.64970 0.00017 -0.00030 0.00039 0.00008 2.64978 R9 2.06973 0.00005 0.00001 -0.00001 0.00000 2.06974 R10 3.46893 0.00053 0.00046 0.00193 0.00239 3.47132 R11 2.07013 0.00073 -0.00007 0.00212 0.00205 2.07218 R12 2.05688 -0.00003 0.00012 -0.00015 -0.00003 2.05685 R13 2.62916 0.00041 0.00026 0.00086 0.00113 2.63028 R14 2.62897 0.00059 0.00026 0.00127 0.00153 2.63049 R15 2.05533 -0.00006 0.00007 -0.00023 -0.00015 2.05518 R16 2.64097 -0.00057 0.00003 -0.00140 -0.00136 2.63961 R17 2.05255 0.00011 0.00003 0.00029 0.00032 2.05288 R18 2.05280 0.00009 0.00005 0.00024 0.00029 2.05309 R19 3.21966 0.00164 0.00133 0.00494 0.00626 3.22592 R20 2.80977 -0.00200 0.00072 -0.00220 -0.00148 2.80829 A1 1.92738 -0.00004 0.00065 -0.00014 0.00054 1.92792 A2 1.99659 -0.00007 -0.00069 -0.00160 -0.00234 1.99424 A3 1.91734 -0.00019 -0.00011 -0.00188 -0.00200 1.91534 A4 1.82619 0.00004 -0.00008 0.00163 0.00156 1.82775 A5 1.87119 0.00016 0.00060 0.00141 0.00201 1.87320 A6 1.91954 0.00013 -0.00027 0.00095 0.00069 1.92023 A7 2.13502 -0.00004 -0.00001 -0.00097 -0.00103 2.13399 A8 2.06606 -0.00019 0.00015 -0.00024 -0.00007 2.06599 A9 2.08172 0.00023 -0.00016 0.00108 0.00092 2.08264 A10 2.12086 0.00055 -0.00070 0.00165 0.00090 2.12176 A11 2.07990 -0.00042 0.00040 -0.00178 -0.00137 2.07853 A12 2.08242 -0.00013 0.00031 0.00013 0.00047 2.08290 A13 1.95024 -0.00002 0.00062 0.00023 0.00088 1.95112 A14 1.94439 -0.00006 -0.00215 -0.00113 -0.00335 1.94104 A15 1.98136 -0.00034 0.00028 -0.00292 -0.00268 1.97868 A16 1.87032 0.00024 0.00188 0.00475 0.00666 1.87698 A17 1.89818 -0.00020 0.00144 -0.00306 -0.00163 1.89655 A18 1.81124 0.00044 -0.00204 0.00267 0.00061 1.81186 A19 2.07905 0.00019 0.00014 0.00122 0.00136 2.08041 A20 2.11430 0.00000 -0.00013 -0.00002 -0.00015 2.11414 A21 2.08984 -0.00019 -0.00001 -0.00120 -0.00121 2.08863 A22 2.11471 0.00015 -0.00030 0.00076 0.00044 2.11515 A23 2.07553 0.00003 0.00011 0.00029 0.00040 2.07593 A24 2.09295 -0.00019 0.00020 -0.00106 -0.00086 2.09209 A25 2.08742 0.00011 0.00000 0.00043 0.00043 2.08785 A26 2.09430 0.00004 -0.00007 0.00041 0.00034 2.09464 A27 2.10146 -0.00015 0.00007 -0.00084 -0.00077 2.10068 A28 2.08825 -0.00008 0.00019 -0.00048 -0.00029 2.08796 A29 2.09427 0.00010 -0.00021 0.00063 0.00042 2.09469 A30 2.10066 -0.00002 0.00002 -0.00015 -0.00013 2.10054 A31 1.61100 -0.00037 -0.00164 -0.00334 -0.00509 1.60591 A32 1.85812 0.00100 -0.00014 0.00768 0.00757 1.86569 A33 1.84911 -0.00002 0.00076 0.00062 0.00143 1.85053 A34 1.96589 -0.00003 -0.00391 -0.00039 -0.00438 1.96151 D1 -2.28816 -0.00006 -0.00099 -0.00916 -0.01015 -2.29831 D2 0.88337 -0.00004 0.00018 -0.00408 -0.00390 0.87948 D3 -0.23378 -0.00008 -0.00109 -0.00822 -0.00931 -0.24309 D4 2.93775 -0.00006 0.00008 -0.00314 -0.00306 2.93470 D5 1.93468 -0.00012 -0.00205 -0.00965 -0.01172 1.92296 D6 -1.17698 -0.00010 -0.00089 -0.00456 -0.00546 -1.18244 D7 0.97152 0.00002 0.00371 0.00560 0.00926 0.98078 D8 3.08281 -0.00004 0.00406 0.00562 0.00965 3.09246 D9 -1.19576 0.00022 0.00459 0.00854 0.01311 -1.18265 D10 0.03575 0.00007 0.00016 0.00982 0.00999 0.04574 D11 -3.10695 0.00004 0.00150 0.00858 0.01009 -3.09686 D12 -3.13604 0.00005 -0.00101 0.00466 0.00366 -3.13238 D13 0.00445 0.00002 0.00032 0.00343 0.00376 0.00820 D14 -0.02539 -0.00005 -0.00085 -0.00605 -0.00690 -0.03229 D15 3.11753 -0.00005 -0.00122 -0.00711 -0.00834 3.10919 D16 -3.13798 -0.00002 0.00028 -0.00108 -0.00080 -3.13878 D17 0.00494 -0.00002 -0.00009 -0.00215 -0.00224 0.00270 D18 -2.60082 -0.00046 -0.00413 -0.01335 -0.01747 -2.61829 D19 -0.50930 -0.00022 -0.00278 -0.00792 -0.01068 -0.51998 D20 1.52783 0.00007 -0.00672 -0.00722 -0.01394 1.51388 D21 0.54188 -0.00043 -0.00547 -0.01212 -0.01757 0.52431 D22 2.63340 -0.00018 -0.00412 -0.00668 -0.01078 2.62262 D23 -1.61266 0.00011 -0.00805 -0.00598 -0.01404 -1.62670 D24 -0.01263 0.00000 -0.00019 -0.00276 -0.00295 -0.01558 D25 3.13198 0.00002 -0.00028 0.00009 -0.00018 3.13180 D26 3.12789 -0.00003 0.00111 -0.00396 -0.00285 3.12503 D27 -0.01069 -0.00001 0.00102 -0.00111 -0.00008 -0.01077 D28 0.99134 -0.00014 0.00573 0.00266 0.00839 0.99973 D29 2.86535 -0.00015 0.00598 0.00328 0.00925 2.87460 D30 3.12953 -0.00004 0.00643 0.00540 0.01182 3.14136 D31 -1.27964 -0.00005 0.00668 0.00601 0.01268 -1.26696 D32 -1.14695 0.00004 0.00792 0.00514 0.01304 -1.13391 D33 0.72707 0.00003 0.00816 0.00575 0.01389 0.74096 D34 -0.00634 0.00002 -0.00027 0.00009 -0.00019 -0.00653 D35 3.13475 0.00001 0.00004 0.00051 0.00055 3.13530 D36 3.13659 0.00002 -0.00065 -0.00098 -0.00164 3.13495 D37 -0.00551 0.00001 -0.00033 -0.00057 -0.00090 -0.00641 D38 0.01130 0.00000 -0.00017 0.00071 0.00054 0.01184 D39 -3.13442 -0.00001 0.00004 0.00066 0.00071 -3.13372 D40 -3.13334 -0.00003 -0.00009 -0.00216 -0.00225 -3.13559 D41 0.00412 -0.00003 0.00012 -0.00221 -0.00209 0.00203 D42 -0.00175 0.00000 0.00040 0.00065 0.00105 -0.00070 D43 3.14035 0.00001 0.00009 0.00023 0.00031 3.14066 D44 -3.13920 0.00000 0.00019 0.00069 0.00089 -3.13831 D45 0.00290 0.00001 -0.00013 0.00028 0.00015 0.00305 D46 -1.26360 0.00013 -0.00609 -0.00283 -0.00892 -1.27251 D47 3.13732 -0.00080 -0.00554 -0.00992 -0.01545 3.12188 Item Value Threshold Converged? Maximum Force 0.001998 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.030124 0.001800 NO RMS Displacement 0.007583 0.001200 NO Predicted change in Energy=-3.763397D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.757046 0.745083 0.053166 2 6 0 1.820652 2.117367 -0.597661 3 6 0 1.216536 3.248838 -0.023415 4 6 0 0.512385 3.177976 1.314211 5 1 0 2.934418 1.360466 -2.277050 6 1 0 2.752499 0.290060 0.085085 7 6 0 2.469513 2.238714 -1.832931 8 6 0 1.270056 4.471512 -0.707801 9 1 0 -0.305321 3.903460 1.382171 10 6 0 1.924485 4.584828 -1.931133 11 6 0 2.528270 3.460013 -2.498004 12 1 0 0.793779 5.343482 -0.265537 13 1 0 1.960510 5.543182 -2.441412 14 1 0 3.041431 3.534854 -3.452694 15 16 0 -0.201776 1.510173 1.601894 16 8 0 1.320364 0.760215 1.415399 17 8 0 -0.527299 1.423519 3.049295 18 1 0 1.111650 0.080580 -0.542277 19 1 0 1.184490 3.325769 2.167940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520126 0.000000 3 C 2.562577 1.405326 0.000000 4 C 3.009714 2.547883 1.513305 0.000000 5 H 2.682314 2.152608 3.405281 4.697525 0.000000 6 H 1.094985 2.161835 3.335464 3.856023 2.599720 7 C 2.509164 1.400585 2.421704 3.823227 1.088438 8 C 3.834384 2.420183 1.402205 2.517108 3.861508 9 H 3.999369 3.410223 2.172613 1.095257 5.509321 10 C 4.325404 2.806652 2.434225 3.808611 3.396489 11 C 3.804483 2.432021 2.808706 4.321610 2.149854 12 H 4.709005 3.401852 2.150554 2.695219 4.949034 13 H 5.411660 3.892967 3.415292 4.668615 4.297746 14 H 4.660849 3.413325 3.895125 5.408033 2.474177 15 S 2.611687 3.049089 2.770595 1.836941 4.990424 16 O 1.430594 2.478822 2.876493 2.551203 4.074267 17 O 3.828224 4.392560 3.976719 2.677607 6.352748 18 H 1.101205 2.157371 3.212176 3.660536 2.823125 19 H 3.385267 3.084394 2.192939 1.096550 5.165520 6 7 8 9 10 6 H 0.000000 7 C 2.748839 0.000000 8 C 4.506755 2.773085 0.000000 9 H 4.908090 4.561574 2.678148 0.000000 10 C 4.816199 2.410591 1.391998 4.051454 0.000000 11 C 4.095268 1.391885 2.410613 4.825105 1.396821 12 H 5.431077 3.860621 1.087553 2.448801 2.151340 13 H 5.882663 3.398359 2.151885 4.737348 1.086335 14 H 4.809163 2.151906 3.398461 5.891734 2.159899 15 S 3.537955 4.411869 4.033672 2.405581 5.143614 16 O 2.010421 3.749420 4.276007 3.538918 5.117803 17 O 4.563808 5.786325 5.161058 2.996445 6.388253 18 H 1.769138 2.857818 4.396905 4.508404 4.783082 19 H 4.001558 4.340500 3.096762 1.780645 4.351462 11 12 13 14 15 11 C 0.000000 12 H 3.397032 0.000000 13 H 2.159896 2.477009 0.000000 14 H 1.086448 4.298959 2.494888 0.000000 15 S 5.297564 4.378663 6.106469 6.337711 0.000000 16 O 4.905371 4.910110 6.177504 5.861657 1.707082 17 O 6.652543 5.300893 7.301279 7.711642 1.486083 18 H 4.153582 5.279751 5.845280 4.911882 2.892454 19 H 4.857447 3.185221 5.173514 5.923130 2.353408 16 17 18 19 16 O 0.000000 17 O 2.554104 0.000000 18 H 2.082777 4.170015 0.000000 19 H 2.677097 2.706578 4.228691 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.329771 1.731742 0.068512 2 6 0 -0.823157 0.741056 0.059500 3 6 0 -0.620524 -0.646821 0.147130 4 6 0 0.763056 -1.236399 0.315047 5 1 0 -2.279586 2.311620 -0.154659 6 1 0 0.134905 2.539380 0.781772 7 6 0 -2.125275 1.236474 -0.084333 8 6 0 -1.728636 -1.503280 0.078238 9 1 0 0.839886 -2.229450 -0.140514 10 6 0 -3.020138 -1.001691 -0.056254 11 6 0 -3.219806 0.378333 -0.138560 12 1 0 -1.568138 -2.577315 0.137046 13 1 0 -3.865600 -1.682405 -0.100389 14 1 0 -4.222657 0.782587 -0.244569 15 16 0 2.039283 -0.169482 -0.464238 16 8 0 1.580444 1.174468 0.483072 17 8 0 3.355196 -0.613910 0.064251 18 1 0 0.433187 2.191169 -0.926920 19 1 0 1.082610 -1.304827 1.361768 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4782556 0.6681479 0.5445342 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 697.7230263386 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.10D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Tutorial\XylylenePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000470 -0.000014 -0.000148 Ang= 0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151356049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.244723106 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177947 0.000104530 -0.000360423 2 6 0.000267466 -0.000087782 -0.000217109 3 6 -0.000237018 -0.000238501 0.000172152 4 6 0.000028503 -0.000235943 0.000062303 5 1 0.000019629 0.000042855 0.000026389 6 1 -0.000152265 -0.000051422 0.000033581 7 6 -0.000040849 -0.000118409 0.000205109 8 6 -0.000013338 -0.000068674 0.000037625 9 1 0.000118023 0.000117311 0.000075275 10 6 0.000079525 -0.000078324 -0.000050799 11 6 -0.000051316 0.000202787 -0.000044823 12 1 0.000010973 0.000031681 -0.000052650 13 1 -0.000043989 0.000002720 0.000008690 14 1 0.000009609 0.000004154 0.000020953 15 16 -0.001467407 0.000198235 0.001279733 16 8 0.000689423 -0.000173582 0.000157188 17 8 0.000512177 -0.000016563 -0.001423289 18 1 -0.000020694 0.000044134 0.000092536 19 1 0.000113601 0.000320792 -0.000022440 ------------------------------------------------------------------- Cartesian Forces: Max 0.001467407 RMS 0.000362074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001498163 RMS 0.000188683 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -4.73D-05 DEPred=-3.76D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 6.14D-02 DXNew= 1.1710D+00 1.8406D-01 Trust test= 1.26D+00 RLast= 6.14D-02 DXMaxT set to 6.96D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00676 0.00967 0.01443 0.01594 0.02052 Eigenvalues --- 0.02070 0.02085 0.02118 0.02128 0.02148 Eigenvalues --- 0.02155 0.04826 0.05675 0.06512 0.06905 Eigenvalues --- 0.07675 0.09511 0.11783 0.12132 0.12564 Eigenvalues --- 0.15943 0.15998 0.16000 0.16062 0.16809 Eigenvalues --- 0.19601 0.21822 0.22005 0.22891 0.23422 Eigenvalues --- 0.24385 0.24981 0.30717 0.31356 0.32423 Eigenvalues --- 0.32583 0.32817 0.33025 0.34233 0.34865 Eigenvalues --- 0.34958 0.34969 0.35057 0.39880 0.41113 Eigenvalues --- 0.42042 0.44084 0.45245 0.45855 0.46641 Eigenvalues --- 0.86106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.04937218D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37116 -0.41050 0.03934 Iteration 1 RMS(Cart)= 0.00372774 RMS(Int)= 0.00000809 Iteration 2 RMS(Cart)= 0.00000829 RMS(Int)= 0.00000535 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87262 -0.00016 -0.00092 0.00025 -0.00067 2.87196 R2 2.06922 -0.00012 0.00055 -0.00076 -0.00021 2.06901 R3 2.70343 0.00017 0.00074 -0.00033 0.00041 2.70384 R4 2.08098 -0.00007 0.00046 -0.00055 -0.00009 2.08089 R5 2.65568 0.00010 0.00034 0.00021 0.00054 2.65622 R6 2.64672 -0.00014 0.00006 -0.00055 -0.00050 2.64623 R7 2.85973 -0.00005 -0.00064 0.00013 -0.00052 2.85921 R8 2.64978 0.00001 0.00013 -0.00015 -0.00002 2.64976 R9 2.06974 0.00000 0.00000 0.00008 0.00007 2.06981 R10 3.47132 0.00011 0.00074 0.00002 0.00076 3.47207 R11 2.07218 0.00009 0.00078 -0.00036 0.00042 2.07260 R12 2.05685 -0.00004 -0.00005 -0.00006 -0.00011 2.05674 R13 2.63028 0.00011 0.00033 0.00016 0.00049 2.63077 R14 2.63049 -0.00001 0.00049 -0.00034 0.00015 2.63064 R15 2.05518 0.00000 -0.00008 0.00009 0.00001 2.05518 R16 2.63961 -0.00014 -0.00052 0.00004 -0.00048 2.63913 R17 2.05288 0.00000 0.00011 -0.00008 0.00003 2.05290 R18 2.05309 -0.00001 0.00009 -0.00011 -0.00002 2.05307 R19 3.22592 0.00073 0.00190 0.00181 0.00372 3.22963 R20 2.80829 -0.00150 -0.00078 -0.00135 -0.00213 2.80616 A1 1.92792 0.00011 -0.00001 0.00186 0.00184 1.92976 A2 1.99424 -0.00003 -0.00065 -0.00028 -0.00092 1.99332 A3 1.91534 0.00004 -0.00071 0.00069 -0.00001 1.91533 A4 1.82775 -0.00005 0.00061 -0.00088 -0.00028 1.82747 A5 1.87320 -0.00002 0.00055 -0.00034 0.00022 1.87341 A6 1.92023 -0.00005 0.00034 -0.00111 -0.00078 1.91945 A7 2.13399 -0.00012 -0.00038 -0.00061 -0.00099 2.13301 A8 2.06599 0.00007 -0.00007 0.00064 0.00056 2.06655 A9 2.08264 0.00005 0.00039 -0.00005 0.00034 2.08298 A10 2.12176 0.00027 0.00056 0.00057 0.00112 2.12288 A11 2.07853 -0.00011 -0.00064 0.00005 -0.00058 2.07795 A12 2.08290 -0.00016 0.00008 -0.00063 -0.00055 2.08235 A13 1.95112 0.00006 0.00013 -0.00029 -0.00016 1.95096 A14 1.94104 -0.00010 -0.00056 -0.00068 -0.00123 1.93981 A15 1.97868 -0.00019 -0.00109 -0.00058 -0.00166 1.97702 A16 1.87698 0.00001 0.00188 0.00058 0.00245 1.87943 A17 1.89655 -0.00011 -0.00106 -0.00072 -0.00179 1.89475 A18 1.81186 0.00036 0.00088 0.00189 0.00277 1.81462 A19 2.08041 0.00000 0.00046 -0.00027 0.00019 2.08060 A20 2.11414 0.00001 -0.00002 -0.00001 -0.00002 2.11412 A21 2.08863 -0.00001 -0.00045 0.00028 -0.00017 2.08846 A22 2.11515 0.00007 0.00026 0.00004 0.00030 2.11545 A23 2.07593 0.00003 0.00012 0.00032 0.00044 2.07636 A24 2.09209 -0.00010 -0.00038 -0.00035 -0.00073 2.09136 A25 2.08785 0.00001 0.00016 -0.00007 0.00008 2.08793 A26 2.09464 -0.00004 0.00015 -0.00042 -0.00027 2.09437 A27 2.10068 0.00002 -0.00031 0.00050 0.00019 2.10087 A28 2.08796 -0.00002 -0.00017 0.00005 -0.00012 2.08783 A29 2.09469 0.00001 0.00022 -0.00017 0.00006 2.09475 A30 2.10054 0.00001 -0.00005 0.00012 0.00007 2.10060 A31 1.60591 -0.00018 -0.00137 -0.00068 -0.00201 1.60389 A32 1.86569 0.00004 0.00285 -0.00082 0.00203 1.86771 A33 1.85053 -0.00013 0.00029 -0.00169 -0.00140 1.84914 A34 1.96151 0.00003 -0.00038 -0.00002 -0.00039 1.96112 D1 -2.29831 0.00001 -0.00345 -0.00305 -0.00650 -2.30481 D2 0.87948 -0.00001 -0.00150 -0.00241 -0.00391 0.87557 D3 -0.24309 0.00000 -0.00311 -0.00306 -0.00616 -0.24925 D4 2.93470 -0.00002 -0.00116 -0.00241 -0.00357 2.93113 D5 1.92296 -0.00005 -0.00370 -0.00419 -0.00788 1.91509 D6 -1.18244 -0.00007 -0.00174 -0.00354 -0.00529 -1.18772 D7 0.98078 0.00002 0.00226 0.00137 0.00364 0.98442 D8 3.09246 0.00010 0.00229 0.00290 0.00520 3.09766 D9 -1.18265 0.00003 0.00341 0.00153 0.00495 -1.17770 D10 0.04574 0.00006 0.00366 0.00417 0.00783 0.05357 D11 -3.09686 0.00000 0.00327 0.00135 0.00461 -3.09225 D12 -3.13238 0.00007 0.00168 0.00354 0.00522 -3.12716 D13 0.00820 0.00001 0.00129 0.00071 0.00200 0.01020 D14 -0.03229 -0.00002 -0.00229 -0.00174 -0.00403 -0.03632 D15 3.10919 -0.00001 -0.00271 -0.00136 -0.00407 3.10512 D16 -3.13878 -0.00003 -0.00039 -0.00110 -0.00149 -3.14027 D17 0.00270 -0.00002 -0.00080 -0.00072 -0.00152 0.00117 D18 -2.61829 -0.00019 -0.00517 -0.00352 -0.00870 -2.62699 D19 -0.51998 -0.00020 -0.00308 -0.00345 -0.00654 -0.52652 D20 1.51388 0.00006 -0.00304 -0.00190 -0.00494 1.50895 D21 0.52431 -0.00013 -0.00478 -0.00069 -0.00547 0.51884 D22 2.62262 -0.00014 -0.00269 -0.00062 -0.00331 2.61931 D23 -1.62670 0.00012 -0.00265 0.00094 -0.00171 -1.62841 D24 -0.01558 0.00001 -0.00103 0.00020 -0.00083 -0.01641 D25 3.13180 0.00001 0.00002 -0.00027 -0.00025 3.13155 D26 3.12503 -0.00005 -0.00141 -0.00256 -0.00397 3.12106 D27 -0.01077 -0.00005 -0.00036 -0.00304 -0.00339 -0.01417 D28 0.99973 0.00002 0.00129 0.00108 0.00237 1.00210 D29 2.87460 -0.00018 0.00153 -0.00102 0.00050 2.87510 D30 3.14136 0.00004 0.00234 0.00068 0.00302 -3.13881 D31 -1.26696 -0.00016 0.00258 -0.00143 0.00115 -1.26581 D32 -1.13391 0.00008 0.00232 0.00099 0.00332 -1.13059 D33 0.74096 -0.00011 0.00256 -0.00112 0.00145 0.74241 D34 -0.00653 0.00001 0.00002 -0.00019 -0.00017 -0.00670 D35 3.13530 0.00000 0.00019 -0.00030 -0.00011 3.13519 D36 3.13495 0.00002 -0.00040 0.00019 -0.00021 3.13474 D37 -0.00641 0.00001 -0.00023 0.00009 -0.00014 -0.00655 D38 0.01184 -0.00002 0.00026 -0.00112 -0.00086 0.01098 D39 -3.13372 -0.00002 0.00025 -0.00082 -0.00057 -3.13429 D40 -3.13559 -0.00002 -0.00081 -0.00063 -0.00144 -3.13703 D41 0.00203 -0.00001 -0.00081 -0.00033 -0.00115 0.00089 D42 -0.00070 0.00001 0.00026 0.00110 0.00137 0.00067 D43 3.14066 0.00002 0.00009 0.00121 0.00130 -3.14123 D44 -3.13831 0.00001 0.00027 0.00080 0.00107 -3.13724 D45 0.00305 0.00002 0.00010 0.00091 0.00101 0.00406 D46 -1.27251 -0.00007 -0.00137 -0.00075 -0.00212 -1.27464 D47 3.12188 -0.00003 -0.00397 0.00054 -0.00344 3.11844 Item Value Threshold Converged? Maximum Force 0.001498 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.012668 0.001800 NO RMS Displacement 0.003727 0.001200 NO Predicted change in Energy=-8.104265D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.755487 0.744675 0.051921 2 6 0 1.822060 2.117108 -0.597469 3 6 0 1.215208 3.247728 -0.023734 4 6 0 0.514171 3.178489 1.315301 5 1 0 2.941122 1.362252 -2.274044 6 1 0 2.748753 0.285074 0.082580 7 6 0 2.473054 2.239403 -1.831225 8 6 0 1.266663 4.469865 -0.709209 9 1 0 -0.299923 3.907818 1.386047 10 6 0 1.922128 4.583948 -1.932002 11 6 0 2.530079 3.460724 -2.496952 12 1 0 0.788477 5.341538 -0.268411 13 1 0 1.955727 5.542048 -2.442951 14 1 0 3.045093 3.536453 -3.450564 15 16 0 -0.203365 1.511575 1.602293 16 8 0 1.320566 0.760991 1.414932 17 8 0 -0.527596 1.421272 3.048601 18 1 0 1.105999 0.083160 -0.542309 19 1 0 1.189985 3.325971 2.166440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519773 0.000000 3 C 2.561815 1.405611 0.000000 4 C 3.010057 2.548684 1.513030 0.000000 5 H 2.682768 2.152443 3.405539 4.698106 0.000000 6 H 1.094875 2.162770 3.337721 3.858083 2.598268 7 C 2.509055 1.400323 2.421966 3.823576 1.088380 8 C 3.833446 2.420004 1.402192 2.516453 3.861319 9 H 4.001259 3.412300 2.172285 1.095297 5.511855 10 C 4.324781 2.806473 2.434483 3.808233 3.396272 11 C 3.804427 2.432001 2.809103 4.321668 2.149937 12 H 4.708383 3.401988 2.150816 2.694842 4.948855 13 H 5.411032 3.892799 3.415390 4.667864 4.297701 14 H 4.660956 3.413283 3.895511 5.408066 2.474300 15 S 2.613214 3.050897 2.769574 1.837342 4.993604 16 O 1.430812 2.477965 2.874843 2.550391 4.073851 17 O 3.827577 4.393052 3.976500 2.679071 6.353428 18 H 1.101157 2.157019 3.208635 3.658146 2.828897 19 H 3.384386 3.082217 2.191716 1.096775 5.161451 6 7 8 9 10 6 H 0.000000 7 C 2.749194 0.000000 8 C 4.509546 2.772952 0.000000 9 H 4.910980 4.563316 2.675853 0.000000 10 C 4.818938 2.410511 1.392075 4.050199 0.000000 11 C 4.097140 1.392145 2.410521 4.825607 1.396569 12 H 5.434493 3.860496 1.087556 2.444873 2.150963 13 H 5.885829 3.398426 2.151801 4.734965 1.086349 14 H 4.810654 2.152167 3.398397 5.892356 2.159705 15 S 3.539609 4.413842 4.031812 2.407918 5.142804 16 O 2.010317 3.748529 4.274416 3.539681 5.116527 17 O 4.563189 5.786705 5.160855 2.999805 6.388277 18 H 1.769152 2.859988 4.392818 4.508124 4.780628 19 H 4.002410 4.336845 3.095761 1.779715 4.349226 11 12 13 14 15 11 C 0.000000 12 H 3.396621 0.000000 13 H 2.159793 2.476146 0.000000 14 H 1.086440 4.298459 2.494878 0.000000 15 S 5.298557 4.376289 6.104948 6.339083 0.000000 16 O 4.904520 4.908990 6.176181 5.860908 1.709049 17 O 6.652962 5.301237 7.301016 7.712150 1.484954 18 H 4.154103 5.275072 5.842426 4.913580 2.890349 19 H 4.853992 3.186255 5.171445 5.919161 2.356209 16 17 18 19 16 O 0.000000 17 O 2.553537 0.000000 18 H 2.082375 4.165791 0.000000 19 H 2.675993 2.712226 4.226133 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.329169 1.731994 0.065162 2 6 0 -0.823762 0.741825 0.060091 3 6 0 -0.619726 -0.646219 0.146382 4 6 0 0.763000 -1.235824 0.318706 5 1 0 -2.281420 2.311638 -0.149504 6 1 0 0.136017 2.543626 0.774173 7 6 0 -2.126095 1.236538 -0.081652 8 6 0 -1.727396 -1.503085 0.075729 9 1 0 0.839033 -2.231815 -0.130624 10 6 0 -3.019336 -1.002241 -0.058138 11 6 0 -3.220236 0.377550 -0.137003 12 1 0 -1.566904 -2.577200 0.133151 13 1 0 -3.864037 -1.683797 -0.104147 14 1 0 -4.223487 0.781241 -0.241268 15 16 0 2.039638 -0.171400 -0.464251 16 8 0 1.579219 1.174868 0.482546 17 8 0 3.355775 -0.611081 0.064477 18 1 0 0.434015 2.185873 -0.932610 19 1 0 1.078921 -1.300692 1.366991 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4784100 0.6681441 0.5445478 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 697.7064467419 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.10D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Tutorial\XylylenePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000290 0.000025 -0.000098 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=151356049. 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(RB3LYP) = -858.244732792 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000151 0.000020167 0.000073295 2 6 0.000087176 -0.000034563 -0.000095631 3 6 0.000036584 -0.000052715 -0.000125388 4 6 -0.000001759 -0.000087098 0.000229325 5 1 -0.000002918 -0.000001920 0.000015900 6 1 -0.000051364 -0.000010022 -0.000057044 7 6 -0.000012519 0.000080210 0.000016461 8 6 0.000012437 -0.000032783 0.000022445 9 1 -0.000019500 -0.000039688 -0.000008831 10 6 0.000020728 0.000010486 -0.000010085 11 6 -0.000004646 -0.000002420 -0.000026670 12 1 -0.000008509 0.000000135 -0.000003429 13 1 -0.000014930 -0.000004229 0.000010970 14 1 0.000005594 -0.000009285 0.000010510 15 16 -0.000340374 0.000102592 0.000362401 16 8 0.000136420 -0.000025943 0.000017528 17 8 0.000141078 0.000038161 -0.000369778 18 1 0.000024951 0.000018022 -0.000008633 19 1 -0.000008300 0.000030895 -0.000053345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369778 RMS 0.000099381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000393994 RMS 0.000052682 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -9.69D-06 DEPred=-8.10D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 1.1710D+00 8.1972D-02 Trust test= 1.20D+00 RLast= 2.73D-02 DXMaxT set to 6.96D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00685 0.00878 0.01442 0.01593 0.02036 Eigenvalues --- 0.02062 0.02082 0.02086 0.02125 0.02133 Eigenvalues --- 0.02149 0.04828 0.05692 0.06539 0.06983 Eigenvalues --- 0.07654 0.09476 0.11823 0.11912 0.12626 Eigenvalues --- 0.15962 0.15998 0.16002 0.16099 0.16978 Eigenvalues --- 0.19496 0.21807 0.22010 0.22727 0.23655 Eigenvalues --- 0.24139 0.24941 0.30043 0.31418 0.32425 Eigenvalues --- 0.32632 0.32768 0.32993 0.34807 0.34897 Eigenvalues --- 0.34962 0.34989 0.35458 0.39964 0.41112 Eigenvalues --- 0.41961 0.44137 0.45230 0.45911 0.46826 Eigenvalues --- 0.80505 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.85143122D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22776 -0.26144 0.01631 0.01737 Iteration 1 RMS(Cart)= 0.00133402 RMS(Int)= 0.00000357 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000348 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87196 0.00000 -0.00015 -0.00001 -0.00017 2.87179 R2 2.06901 -0.00004 -0.00018 0.00008 -0.00010 2.06892 R3 2.70384 0.00005 0.00016 -0.00006 0.00011 2.70395 R4 2.08089 -0.00002 -0.00011 0.00007 -0.00004 2.08085 R5 2.65622 -0.00002 0.00001 -0.00006 -0.00005 2.65618 R6 2.64623 -0.00002 -0.00007 -0.00001 -0.00008 2.64615 R7 2.85921 0.00014 0.00006 0.00039 0.00044 2.85966 R8 2.64976 -0.00002 0.00003 -0.00009 -0.00005 2.64971 R9 2.06981 -0.00001 0.00001 -0.00001 0.00001 2.06982 R10 3.47207 -0.00009 0.00003 -0.00037 -0.00034 3.47173 R11 2.07260 -0.00004 0.00004 -0.00015 -0.00011 2.07249 R12 2.05674 -0.00001 -0.00004 0.00002 -0.00002 2.05672 R13 2.63077 -0.00001 0.00004 -0.00002 0.00001 2.63079 R14 2.63064 0.00001 -0.00005 0.00011 0.00005 2.63069 R15 2.05518 0.00000 0.00000 0.00002 0.00001 2.05520 R16 2.63913 -0.00001 -0.00007 0.00003 -0.00004 2.63909 R17 2.05290 -0.00001 -0.00001 -0.00001 -0.00002 2.05288 R18 2.05307 -0.00001 -0.00002 0.00000 -0.00002 2.05306 R19 3.22963 0.00016 0.00045 0.00040 0.00085 3.23048 R20 2.80616 -0.00039 -0.00054 -0.00014 -0.00068 2.80548 A1 1.92976 -0.00002 0.00031 -0.00018 0.00012 1.92988 A2 1.99332 0.00002 -0.00003 0.00002 -0.00001 1.99331 A3 1.91533 -0.00001 0.00008 -0.00030 -0.00022 1.91511 A4 1.82747 0.00002 -0.00010 0.00043 0.00033 1.82780 A5 1.87341 -0.00002 -0.00010 -0.00022 -0.00032 1.87309 A6 1.91945 0.00001 -0.00016 0.00027 0.00010 1.91955 A7 2.13301 -0.00008 -0.00019 -0.00033 -0.00051 2.13250 A8 2.06655 0.00008 0.00011 0.00036 0.00046 2.06702 A9 2.08298 -0.00001 0.00007 -0.00005 0.00002 2.08300 A10 2.12288 0.00005 0.00032 0.00007 0.00040 2.12328 A11 2.07795 -0.00001 -0.00014 0.00001 -0.00013 2.07782 A12 2.08235 -0.00004 -0.00018 -0.00008 -0.00027 2.08207 A13 1.95096 0.00002 -0.00015 -0.00002 -0.00018 1.95077 A14 1.93981 0.00003 0.00014 0.00029 0.00044 1.94025 A15 1.97702 -0.00005 -0.00033 -0.00007 -0.00039 1.97663 A16 1.87943 -0.00007 0.00007 -0.00038 -0.00032 1.87911 A17 1.89475 0.00001 -0.00055 0.00049 -0.00007 1.89469 A18 1.81462 0.00005 0.00090 -0.00033 0.00057 1.81519 A19 2.08060 -0.00003 -0.00002 -0.00013 -0.00015 2.08045 A20 2.11412 0.00003 0.00002 0.00011 0.00013 2.11424 A21 2.08846 0.00000 0.00000 0.00002 0.00002 2.08849 A22 2.11545 0.00002 0.00009 0.00003 0.00013 2.11558 A23 2.07636 -0.00001 0.00007 -0.00008 -0.00001 2.07635 A24 2.09136 -0.00001 -0.00017 0.00005 -0.00012 2.09124 A25 2.08793 -0.00001 0.00000 -0.00003 -0.00002 2.08791 A26 2.09437 -0.00001 -0.00006 -0.00004 -0.00010 2.09427 A27 2.10087 0.00002 0.00006 0.00006 0.00012 2.10100 A28 2.08783 -0.00002 -0.00005 -0.00008 -0.00013 2.08771 A29 2.09475 0.00000 0.00003 -0.00005 -0.00002 2.09472 A30 2.10060 0.00002 0.00002 0.00014 0.00015 2.10075 A31 1.60389 -0.00008 -0.00006 -0.00017 -0.00021 1.60368 A32 1.86771 -0.00004 0.00023 -0.00021 0.00002 1.86773 A33 1.84914 0.00000 -0.00047 0.00004 -0.00044 1.84870 A34 1.96112 0.00004 0.00061 -0.00028 0.00034 1.96146 D1 -2.30481 -0.00003 -0.00100 -0.00197 -0.00296 -2.30777 D2 0.87557 -0.00004 -0.00078 -0.00146 -0.00224 0.87333 D3 -0.24925 -0.00001 -0.00094 -0.00153 -0.00247 -0.25172 D4 2.93113 -0.00001 -0.00072 -0.00103 -0.00175 2.92938 D5 1.91509 0.00001 -0.00111 -0.00140 -0.00251 1.91258 D6 -1.18772 0.00001 -0.00090 -0.00089 -0.00179 -1.18951 D7 0.98442 0.00003 0.00000 0.00129 0.00130 0.98572 D8 3.09766 0.00003 0.00029 0.00137 0.00166 3.09933 D9 -1.17770 0.00002 0.00004 0.00147 0.00151 -1.17619 D10 0.05357 0.00001 0.00142 0.00067 0.00209 0.05566 D11 -3.09225 -0.00001 0.00050 0.00064 0.00114 -3.09111 D12 -3.12716 0.00001 0.00121 0.00016 0.00137 -3.12579 D13 0.01020 0.00000 0.00028 0.00013 0.00042 0.01062 D14 -0.03632 0.00000 -0.00057 -0.00043 -0.00099 -0.03732 D15 3.10512 0.00000 -0.00047 -0.00051 -0.00098 3.10414 D16 -3.14027 -0.00001 -0.00035 0.00007 -0.00028 -3.14055 D17 0.00117 0.00000 -0.00026 -0.00001 -0.00027 0.00090 D18 -2.62699 -0.00001 -0.00081 0.00045 -0.00037 -2.62736 D19 -0.52652 -0.00005 -0.00074 0.00014 -0.00060 -0.52712 D20 1.50895 0.00000 0.00029 -0.00012 0.00016 1.50911 D21 0.51884 0.00001 0.00011 0.00048 0.00059 0.51943 D22 2.61931 -0.00004 0.00019 0.00017 0.00036 2.61967 D23 -1.62841 0.00002 0.00121 -0.00009 0.00112 -1.62729 D24 -0.01641 0.00000 -0.00006 -0.00018 -0.00024 -0.01665 D25 3.13155 0.00000 -0.00001 -0.00023 -0.00024 3.13131 D26 3.12106 -0.00001 -0.00096 -0.00021 -0.00117 3.11989 D27 -0.01417 -0.00002 -0.00091 -0.00026 -0.00117 -0.01534 D28 1.00210 -0.00001 -0.00055 -0.00039 -0.00094 1.00116 D29 2.87510 -0.00004 -0.00104 -0.00044 -0.00147 2.87362 D30 -3.13881 -0.00001 -0.00061 -0.00050 -0.00111 -3.13992 D31 -1.26581 -0.00004 -0.00110 -0.00054 -0.00164 -1.26745 D32 -1.13059 0.00000 -0.00080 -0.00027 -0.00106 -1.13165 D33 0.74241 -0.00003 -0.00128 -0.00031 -0.00159 0.74082 D34 -0.00670 0.00000 0.00001 -0.00007 -0.00006 -0.00676 D35 3.13519 0.00000 -0.00005 -0.00013 -0.00018 3.13501 D36 3.13474 0.00000 0.00010 -0.00015 -0.00005 3.13469 D37 -0.00655 0.00000 0.00005 -0.00022 -0.00017 -0.00672 D38 0.01098 0.00000 -0.00019 0.00010 -0.00009 0.01089 D39 -3.13429 0.00000 -0.00016 0.00000 -0.00016 -3.13445 D40 -3.13703 0.00000 -0.00024 0.00015 -0.00009 -3.13712 D41 0.00089 0.00000 -0.00021 0.00004 -0.00017 0.00072 D42 0.00067 0.00000 0.00022 0.00002 0.00024 0.00091 D43 -3.14123 0.00001 0.00027 0.00009 0.00036 -3.14086 D44 -3.13724 0.00000 0.00019 0.00013 0.00032 -3.13692 D45 0.00406 0.00001 0.00024 0.00019 0.00044 0.00449 D46 -1.27464 -0.00001 0.00067 -0.00026 0.00041 -1.27422 D47 3.11844 0.00006 0.00052 0.00000 0.00052 3.11896 Item Value Threshold Converged? Maximum Force 0.000394 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.004876 0.001800 NO RMS Displacement 0.001334 0.001200 NO Predicted change in Energy=-6.612829D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.754541 0.744488 0.051342 2 6 0 1.822325 2.116918 -0.597721 3 6 0 1.214682 3.247167 -0.024149 4 6 0 0.513957 3.178322 1.315333 5 1 0 2.943028 1.362801 -2.273353 6 1 0 2.747065 0.283322 0.080681 7 6 0 2.474174 2.239719 -1.830929 8 6 0 1.265886 4.469282 -0.709628 9 1 0 -0.300362 3.907438 1.385764 10 6 0 1.922042 4.583862 -1.932037 11 6 0 2.531113 3.461079 -2.496606 12 1 0 0.786923 5.340704 -0.269160 13 1 0 1.955166 5.542019 -2.442887 14 1 0 3.046991 3.537084 -3.449720 15 16 0 -0.203394 1.511797 1.603893 16 8 0 1.320733 0.761029 1.414765 17 8 0 -0.525016 1.421852 3.050437 18 1 0 1.103668 0.084148 -0.542643 19 1 0 1.190167 3.327059 2.165865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519686 0.000000 3 C 2.561357 1.405588 0.000000 4 C 3.010029 2.549153 1.513264 0.000000 5 H 2.683099 2.152304 3.405427 4.698423 0.000000 6 H 1.094823 2.162741 3.338198 3.859036 2.597144 7 C 2.509289 1.400281 2.421925 3.823923 1.088370 8 C 3.833008 2.419868 1.402165 2.516434 3.861122 9 H 4.000945 3.412620 2.172366 1.095302 5.512159 10 C 4.324655 2.806448 2.434573 3.808367 3.396195 11 C 3.804599 2.432059 2.809233 4.322008 2.149950 12 H 4.707888 3.401882 2.150792 2.694629 4.948666 13 H 5.410891 3.892762 3.415399 4.667801 4.297729 14 H 4.661165 3.413294 3.895631 5.408392 2.474299 15 S 2.613941 3.052345 2.770013 1.837162 4.995519 16 O 1.430869 2.477929 2.874475 2.550310 4.073842 17 O 3.827502 4.393425 3.976355 2.678663 6.354019 18 H 1.101138 2.156770 3.207157 3.657014 2.830823 19 H 3.385173 3.082446 2.191608 1.096716 5.161152 6 7 8 9 10 6 H 0.000000 7 C 2.748856 0.000000 8 C 4.510071 2.772765 0.000000 9 H 4.911646 4.563600 2.675719 0.000000 10 C 4.819371 2.410410 1.392104 4.050239 0.000000 11 C 4.097217 1.392153 2.410511 4.825898 1.396548 12 H 5.435224 3.860316 1.087563 2.444425 2.150922 13 H 5.886374 3.398389 2.151757 4.734747 1.086338 14 H 4.810473 2.152153 3.398445 5.892694 2.159772 15 S 3.540414 4.415567 4.032106 2.407504 5.143720 16 O 2.010574 3.748530 4.274014 3.539587 5.116318 17 O 4.563136 5.787207 5.160644 2.999956 6.388383 18 H 1.768886 2.860849 4.391310 4.506396 4.779914 19 H 4.004530 4.336512 3.094974 1.779627 4.348332 11 12 13 14 15 11 C 0.000000 12 H 3.396573 0.000000 13 H 2.159841 2.475966 0.000000 14 H 1.086431 4.298478 2.495107 0.000000 15 S 5.300125 4.376023 6.105612 6.340803 0.000000 16 O 4.904500 4.908562 6.175909 5.860859 1.709498 17 O 6.653424 5.300783 7.300937 7.712682 1.484594 18 H 4.154424 5.273187 5.841604 4.914303 2.890365 19 H 4.853322 3.185391 5.170287 5.918336 2.356480 16 17 18 19 16 O 0.000000 17 O 2.553213 0.000000 18 H 2.082482 4.165608 0.000000 19 H 2.676884 2.711850 4.226106 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.328773 1.731986 0.063535 2 6 0 -0.824265 0.742070 0.059877 3 6 0 -0.619626 -0.645910 0.145388 4 6 0 0.763266 -1.235623 0.318064 5 1 0 -2.282489 2.311459 -0.147510 6 1 0 0.135608 2.545009 0.770866 7 6 0 -2.126858 1.236357 -0.080539 8 6 0 -1.727065 -1.503034 0.074778 9 1 0 0.839309 -2.231450 -0.131638 10 6 0 -3.019320 -1.002633 -0.057990 11 6 0 -3.220821 0.377117 -0.135675 12 1 0 -1.566214 -2.577148 0.131357 13 1 0 -3.863672 -1.684597 -0.104120 14 1 0 -4.224252 0.780646 -0.238738 15 16 0 2.040573 -0.171710 -0.464074 16 8 0 1.578737 1.175239 0.481876 17 8 0 3.355792 -0.610431 0.066720 18 1 0 0.433617 2.184164 -0.934988 19 1 0 1.078188 -1.301154 1.366547 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4788758 0.6680123 0.5444425 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 697.6862056060 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.10D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Tutorial\XylylenePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000064 0.000020 -0.000066 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=151356049. 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(RB3LYP) = -858.244733633 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028366 0.000000013 0.000090138 2 6 0.000009662 -0.000009200 -0.000019092 3 6 0.000018903 0.000009651 -0.000068253 4 6 -0.000021389 -0.000031853 0.000063029 5 1 -0.000001319 -0.000005415 0.000002962 6 1 -0.000014755 -0.000014206 -0.000016848 7 6 0.000003229 0.000030951 0.000003017 8 6 0.000005091 0.000007425 0.000018592 9 1 -0.000010907 -0.000017290 -0.000012047 10 6 -0.000003293 0.000005334 0.000000457 11 6 -0.000005643 -0.000006843 0.000001861 12 1 0.000000675 0.000000941 0.000000248 13 1 -0.000002505 0.000000258 0.000004393 14 1 -0.000000869 -0.000003482 0.000003046 15 16 -0.000018650 0.000029698 0.000016778 16 8 0.000065663 -0.000012497 -0.000053309 17 8 0.000007954 0.000022287 -0.000018712 18 1 -0.000005276 0.000001015 -0.000002949 19 1 0.000001795 -0.000006787 -0.000013309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090138 RMS 0.000024026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053287 RMS 0.000012762 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -8.41D-07 DEPred=-6.61D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 8.35D-03 DXMaxT set to 6.96D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00624 0.00692 0.01452 0.01592 0.02057 Eigenvalues --- 0.02066 0.02085 0.02121 0.02129 0.02148 Eigenvalues --- 0.02171 0.04828 0.05678 0.06555 0.07241 Eigenvalues --- 0.07623 0.09591 0.11790 0.12227 0.12842 Eigenvalues --- 0.15963 0.15996 0.16001 0.16045 0.16835 Eigenvalues --- 0.19358 0.21891 0.22013 0.22812 0.23413 Eigenvalues --- 0.24026 0.24827 0.30020 0.31473 0.32426 Eigenvalues --- 0.32607 0.32676 0.33017 0.34253 0.34856 Eigenvalues --- 0.34962 0.34968 0.35049 0.40002 0.41113 Eigenvalues --- 0.43185 0.44185 0.45293 0.45933 0.46860 Eigenvalues --- 0.82161 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.68228816D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.43845 -0.46904 0.01491 0.02423 -0.00855 Iteration 1 RMS(Cart)= 0.00092355 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87179 0.00003 0.00001 0.00002 0.00003 2.87182 R2 2.06892 -0.00001 -0.00003 0.00000 -0.00003 2.06888 R3 2.70395 -0.00005 -0.00004 -0.00014 -0.00019 2.70376 R4 2.08085 0.00000 -0.00002 0.00004 0.00002 2.08087 R5 2.65618 -0.00001 -0.00002 0.00001 -0.00001 2.65616 R6 2.64615 -0.00001 -0.00004 -0.00001 -0.00004 2.64610 R7 2.85966 0.00003 0.00020 0.00001 0.00021 2.85986 R8 2.64971 -0.00001 -0.00004 0.00001 -0.00003 2.64968 R9 2.06982 0.00000 0.00000 -0.00002 -0.00002 2.06981 R10 3.47173 -0.00005 -0.00018 -0.00008 -0.00026 3.47148 R11 2.07249 -0.00001 -0.00010 0.00005 -0.00004 2.07245 R12 2.05672 0.00000 0.00000 0.00000 0.00001 2.05673 R13 2.63079 0.00000 -0.00001 0.00001 0.00000 2.63079 R14 2.63069 -0.00001 0.00001 -0.00001 0.00000 2.63070 R15 2.05520 0.00000 0.00001 -0.00001 0.00000 2.05520 R16 2.63909 0.00001 0.00002 -0.00002 0.00000 2.63909 R17 2.05288 0.00000 -0.00001 0.00000 -0.00001 2.05287 R18 2.05306 0.00000 -0.00001 -0.00001 -0.00001 2.05304 R19 3.23048 0.00003 0.00025 0.00008 0.00033 3.23081 R20 2.80548 -0.00002 -0.00016 0.00001 -0.00015 2.80532 A1 1.92988 0.00000 0.00003 0.00007 0.00010 1.92998 A2 1.99331 0.00001 0.00001 -0.00007 -0.00006 1.99325 A3 1.91511 0.00000 -0.00007 -0.00001 -0.00008 1.91503 A4 1.82780 -0.00001 0.00012 0.00004 0.00016 1.82796 A5 1.87309 -0.00001 -0.00014 -0.00003 -0.00016 1.87293 A6 1.91955 0.00001 0.00004 0.00001 0.00005 1.91960 A7 2.13250 -0.00001 -0.00018 -0.00001 -0.00019 2.13231 A8 2.06702 0.00003 0.00020 0.00005 0.00025 2.06727 A9 2.08300 -0.00002 -0.00003 -0.00005 -0.00007 2.08293 A10 2.12328 -0.00001 0.00008 -0.00001 0.00007 2.12335 A11 2.07782 0.00002 0.00001 0.00006 0.00007 2.07789 A12 2.08207 -0.00001 -0.00009 -0.00005 -0.00014 2.08193 A13 1.95077 0.00000 -0.00005 -0.00007 -0.00011 1.95066 A14 1.94025 0.00002 0.00013 0.00024 0.00037 1.94062 A15 1.97663 -0.00001 -0.00006 -0.00013 -0.00020 1.97644 A16 1.87911 -0.00001 -0.00019 -0.00001 -0.00019 1.87891 A17 1.89469 0.00001 0.00015 -0.00002 0.00013 1.89482 A18 1.81519 0.00000 0.00001 0.00000 0.00001 1.81520 A19 2.08045 -0.00001 -0.00008 0.00001 -0.00007 2.08038 A20 2.11424 0.00001 0.00005 -0.00001 0.00004 2.11428 A21 2.08849 0.00000 0.00003 0.00000 0.00004 2.08852 A22 2.11558 -0.00001 0.00002 -0.00004 -0.00002 2.11556 A23 2.07635 0.00001 -0.00002 0.00005 0.00004 2.07639 A24 2.09124 0.00000 0.00000 -0.00001 -0.00002 2.09122 A25 2.08791 -0.00001 -0.00002 -0.00001 -0.00003 2.08788 A26 2.09427 0.00000 -0.00005 0.00001 -0.00003 2.09424 A27 2.10100 0.00001 0.00007 0.00000 0.00006 2.10106 A28 2.08771 0.00001 -0.00003 0.00004 0.00001 2.08772 A29 2.09472 -0.00001 -0.00003 -0.00002 -0.00005 2.09467 A30 2.10075 0.00000 0.00007 -0.00003 0.00004 2.10080 A31 1.60368 0.00000 -0.00006 0.00013 0.00005 1.60374 A32 1.86773 -0.00003 -0.00018 -0.00004 -0.00022 1.86752 A33 1.84870 0.00001 -0.00012 0.00016 0.00005 1.84874 A34 1.96146 0.00000 -0.00004 -0.00016 -0.00021 1.96125 D1 -2.30777 -0.00002 -0.00101 -0.00104 -0.00205 -2.30982 D2 0.87333 -0.00002 -0.00079 -0.00112 -0.00191 0.87141 D3 -0.25172 -0.00002 -0.00082 -0.00099 -0.00182 -0.25353 D4 2.92938 -0.00002 -0.00060 -0.00107 -0.00168 2.92770 D5 1.91258 -0.00001 -0.00082 -0.00104 -0.00186 1.91071 D6 -1.18951 -0.00001 -0.00060 -0.00112 -0.00172 -1.19123 D7 0.98572 0.00001 0.00057 0.00077 0.00133 0.98705 D8 3.09933 0.00001 0.00070 0.00083 0.00153 3.10086 D9 -1.17619 0.00000 0.00062 0.00083 0.00145 -1.17474 D10 0.05566 0.00000 0.00053 0.00024 0.00077 0.05643 D11 -3.09111 0.00000 0.00030 -0.00008 0.00022 -3.09089 D12 -3.12579 0.00000 0.00031 0.00033 0.00064 -3.12515 D13 0.01062 0.00000 0.00009 0.00000 0.00009 0.01071 D14 -0.03732 0.00000 -0.00026 -0.00002 -0.00028 -0.03760 D15 3.10414 0.00000 -0.00026 -0.00002 -0.00028 3.10385 D16 -3.14055 0.00000 -0.00005 -0.00010 -0.00014 -3.14070 D17 0.00090 0.00000 -0.00004 -0.00010 -0.00015 0.00076 D18 -2.62736 0.00001 0.00009 0.00043 0.00053 -2.62683 D19 -0.52712 0.00000 -0.00009 0.00054 0.00045 -0.52666 D20 1.50911 0.00000 -0.00002 0.00061 0.00059 1.50969 D21 0.51943 0.00001 0.00032 0.00075 0.00108 0.52050 D22 2.61967 0.00000 0.00014 0.00086 0.00101 2.62067 D23 -1.62729 0.00000 0.00021 0.00093 0.00114 -1.62615 D24 -0.01665 0.00000 -0.00005 0.00009 0.00004 -0.01661 D25 3.13131 0.00000 -0.00011 0.00018 0.00007 3.13138 D26 3.11989 0.00000 -0.00027 -0.00022 -0.00049 3.11939 D27 -0.01534 0.00000 -0.00034 -0.00014 -0.00047 -0.01581 D28 1.00116 0.00000 -0.00022 -0.00059 -0.00081 1.00035 D29 2.87362 0.00000 -0.00039 -0.00037 -0.00077 2.87285 D30 -3.13992 -0.00001 -0.00032 -0.00053 -0.00085 -3.14076 D31 -1.26745 0.00000 -0.00049 -0.00031 -0.00081 -1.26826 D32 -1.13165 0.00000 -0.00022 -0.00055 -0.00077 -1.13242 D33 0.74082 0.00001 -0.00040 -0.00034 -0.00074 0.74008 D34 -0.00676 0.00000 -0.00004 0.00011 0.00007 -0.00670 D35 3.13501 0.00000 -0.00008 0.00002 -0.00007 3.13494 D36 3.13469 0.00000 -0.00004 0.00010 0.00006 3.13476 D37 -0.00672 0.00000 -0.00008 0.00001 -0.00007 -0.00679 D38 0.01089 0.00000 -0.00003 -0.00009 -0.00013 0.01077 D39 -3.13445 0.00000 -0.00006 0.00003 -0.00003 -3.13448 D40 -3.13712 0.00000 0.00003 -0.00018 -0.00015 -3.13727 D41 0.00072 0.00000 0.00000 -0.00006 -0.00005 0.00067 D42 0.00091 0.00000 0.00008 -0.00001 0.00007 0.00098 D43 -3.14086 0.00000 0.00012 0.00008 0.00020 -3.14066 D44 -3.13692 0.00000 0.00011 -0.00013 -0.00002 -3.13694 D45 0.00449 0.00000 0.00015 -0.00004 0.00011 0.00460 D46 -1.27422 -0.00001 -0.00004 0.00001 -0.00003 -1.27425 D47 3.11896 0.00002 0.00019 -0.00002 0.00018 3.11913 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003533 0.001800 NO RMS Displacement 0.000924 0.001200 YES Predicted change in Energy=-1.289279D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.753967 0.744333 0.051074 2 6 0 1.822265 2.116785 -0.597933 3 6 0 1.214263 3.246917 -0.024531 4 6 0 0.513521 3.178146 1.315071 5 1 0 2.943927 1.363063 -2.273020 6 1 0 2.746026 0.282136 0.079203 7 6 0 2.474675 2.239871 -1.830788 8 6 0 1.265568 4.469121 -0.709810 9 1 0 -0.301329 3.906701 1.385040 10 6 0 1.922160 4.583926 -1.931965 11 6 0 2.531681 3.461295 -2.496345 12 1 0 0.786367 5.340449 -0.269414 13 1 0 1.955320 5.542156 -2.442668 14 1 0 3.048076 3.537443 -3.449159 15 16 0 -0.202837 1.511566 1.604911 16 8 0 1.321567 0.761201 1.414837 17 8 0 -0.523146 1.422426 3.051712 18 1 0 1.101874 0.084678 -0.542358 19 1 0 1.189744 3.327876 2.165388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519703 0.000000 3 C 2.561234 1.405580 0.000000 4 C 3.009957 2.549291 1.513375 0.000000 5 H 2.683326 2.152240 3.405340 4.698488 0.000000 6 H 1.094806 2.162818 3.338710 3.859835 2.596251 7 C 2.509473 1.400257 2.421847 3.823992 1.088374 8 C 3.832952 2.419900 1.402149 2.516413 3.861102 9 H 4.000535 3.412570 2.172378 1.095294 5.512094 10 C 4.324720 2.806494 2.434546 3.808375 3.396216 11 C 3.804742 2.432066 2.809165 4.322041 2.149976 12 H 4.707785 3.401915 2.150800 2.694549 4.948646 13 H 5.410951 3.892804 3.415358 4.667754 4.297783 14 H 4.661310 3.413264 3.895555 5.408415 2.474284 15 S 2.613836 3.052843 2.770325 1.837026 4.996251 16 O 1.430770 2.477811 2.874383 2.550395 4.073644 17 O 3.827386 4.393518 3.976259 2.678275 6.354281 18 H 1.101149 2.156735 3.206326 3.655919 2.832422 19 H 3.385759 3.082656 2.191552 1.096693 5.161115 6 7 8 9 10 6 H 0.000000 7 C 2.748531 0.000000 8 C 4.510559 2.772740 0.000000 9 H 4.912133 4.563559 2.675795 0.000000 10 C 4.819642 2.410416 1.392104 4.050316 0.000000 11 C 4.097125 1.392153 2.410490 4.825918 1.396547 12 H 5.435837 3.860292 1.087564 2.444573 2.150913 13 H 5.886667 3.398413 2.151734 4.734821 1.086334 14 H 4.810155 2.152117 3.398439 5.892737 2.159790 15 S 3.540491 4.416280 4.032528 2.407221 5.144366 16 O 2.010598 3.748360 4.273866 3.539611 5.116153 17 O 4.563284 5.787396 5.160514 2.999770 6.388399 18 H 1.768774 2.861729 4.390692 4.504631 4.779865 19 H 4.006334 4.336384 3.094342 1.779685 4.347688 11 12 13 14 15 11 C 0.000000 12 H 3.396552 0.000000 13 H 2.159874 2.475918 0.000000 14 H 1.086424 4.298481 2.495198 0.000000 15 S 5.300880 4.376296 6.106242 6.341627 0.000000 16 O 4.904307 4.908427 6.175720 5.860615 1.709673 17 O 6.653562 5.300529 7.300903 7.712863 1.484512 18 H 4.154991 5.272302 5.841542 4.915158 2.889471 19 H 4.852870 3.184560 5.169461 5.917808 2.356352 16 17 18 19 16 O 0.000000 17 O 2.553340 0.000000 18 H 2.082440 4.165045 0.000000 19 H 2.677410 2.711145 4.225865 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.328806 1.731889 0.062471 2 6 0 -0.824409 0.742151 0.059474 3 6 0 -0.619676 -0.645833 0.144550 4 6 0 0.763319 -1.235639 0.317055 5 1 0 -2.282837 2.311449 -0.146508 6 1 0 0.135466 2.545931 0.768556 7 6 0 -2.127121 1.236327 -0.080006 8 6 0 -1.727047 -1.503053 0.074354 9 1 0 0.839403 -2.231087 -0.133460 10 6 0 -3.019415 -1.002739 -0.057647 11 6 0 -3.221049 0.377019 -0.134808 12 1 0 -1.566092 -2.577166 0.130662 13 1 0 -3.863702 -1.684794 -0.103496 14 1 0 -4.224549 0.780557 -0.237083 15 16 0 2.041090 -0.171591 -0.463820 16 8 0 1.578369 1.175379 0.481984 17 8 0 3.355691 -0.610506 0.068114 18 1 0 0.434118 2.182804 -0.936585 19 1 0 1.077809 -1.301958 1.365593 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4791349 0.6679602 0.5443915 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 697.6808184281 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.10D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Tutorial\XylylenePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000015 -0.000014 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=151356049. 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(RB3LYP) = -858.244733832 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018776 -0.000003322 0.000025347 2 6 -0.000004393 0.000003938 0.000006311 3 6 0.000004251 0.000013672 -0.000011599 4 6 -0.000008547 -0.000018606 -0.000015603 5 1 -0.000000882 0.000000206 -0.000002992 6 1 0.000000888 -0.000005662 -0.000009298 7 6 0.000005325 -0.000000736 -0.000002968 8 6 0.000002093 0.000006542 0.000014895 9 1 -0.000006888 -0.000002756 0.000001045 10 6 -0.000001315 -0.000001396 0.000000045 11 6 -0.000001415 -0.000001888 0.000002729 12 1 0.000000757 -0.000000229 0.000002043 13 1 0.000001219 0.000000292 -0.000001389 14 1 -0.000002735 0.000000646 -0.000003209 15 16 0.000055441 -0.000001614 -0.000060319 16 8 0.000007296 0.000006970 -0.000012190 17 8 -0.000023444 0.000004225 0.000066427 18 1 -0.000011441 -0.000000691 -0.000002032 19 1 0.000002563 0.000000411 0.000002756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066427 RMS 0.000016066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068811 RMS 0.000009035 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -1.99D-07 DEPred=-1.29D-07 R= 1.54D+00 Trust test= 1.54D+00 RLast= 6.12D-03 DXMaxT set to 6.96D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00307 0.00699 0.01449 0.01593 0.02055 Eigenvalues --- 0.02068 0.02085 0.02118 0.02130 0.02148 Eigenvalues --- 0.02197 0.04823 0.05702 0.06600 0.06713 Eigenvalues --- 0.07742 0.09534 0.11749 0.12126 0.12772 Eigenvalues --- 0.15963 0.15999 0.16002 0.16157 0.16776 Eigenvalues --- 0.19638 0.21890 0.22014 0.22881 0.23279 Eigenvalues --- 0.24486 0.24733 0.30611 0.31394 0.32391 Eigenvalues --- 0.32650 0.32796 0.33046 0.34783 0.34890 Eigenvalues --- 0.34964 0.34983 0.35482 0.40062 0.41122 Eigenvalues --- 0.42705 0.44155 0.45272 0.45973 0.46893 Eigenvalues --- 0.90126 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.18130933D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.15590 -1.29560 0.09705 0.05800 -0.01535 Iteration 1 RMS(Cart)= 0.00117823 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87182 0.00001 0.00006 -0.00003 0.00003 2.87185 R2 2.06888 0.00000 0.00001 -0.00003 -0.00001 2.06887 R3 2.70376 -0.00002 -0.00023 0.00005 -0.00018 2.70359 R4 2.08087 0.00001 0.00006 -0.00001 0.00005 2.08092 R5 2.65616 0.00000 -0.00001 0.00000 -0.00001 2.65615 R6 2.64610 0.00000 -0.00002 0.00001 -0.00001 2.64609 R7 2.85986 -0.00001 0.00017 -0.00003 0.00014 2.86001 R8 2.64968 0.00000 -0.00003 -0.00002 -0.00004 2.64964 R9 2.06981 0.00000 -0.00002 0.00003 0.00001 2.06981 R10 3.47148 -0.00002 -0.00025 0.00004 -0.00021 3.47127 R11 2.07245 0.00000 -0.00002 0.00001 -0.00001 2.07244 R12 2.05673 0.00000 0.00002 -0.00001 0.00000 2.05673 R13 2.63079 0.00000 0.00000 0.00000 0.00000 2.63079 R14 2.63070 0.00000 0.00001 0.00001 0.00002 2.63072 R15 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R16 2.63909 0.00000 0.00000 0.00000 0.00000 2.63909 R17 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R18 2.05304 0.00000 -0.00001 0.00001 0.00000 2.05305 R19 3.23081 -0.00001 0.00020 -0.00007 0.00013 3.23095 R20 2.80532 0.00007 -0.00002 0.00004 0.00003 2.80535 A1 1.92998 0.00000 0.00003 -0.00002 0.00001 1.93000 A2 1.99325 0.00000 -0.00007 -0.00007 -0.00014 1.99311 A3 1.91503 0.00000 -0.00009 0.00007 -0.00003 1.91501 A4 1.82796 0.00000 0.00017 0.00003 0.00021 1.82817 A5 1.87293 0.00000 -0.00012 0.00003 -0.00010 1.87283 A6 1.91960 0.00000 0.00009 -0.00004 0.00005 1.91965 A7 2.13231 0.00000 -0.00012 -0.00003 -0.00015 2.13216 A8 2.06727 0.00000 0.00020 -0.00002 0.00019 2.06746 A9 2.08293 0.00000 -0.00009 0.00005 -0.00004 2.08289 A10 2.12335 -0.00001 -0.00001 0.00006 0.00005 2.12339 A11 2.07789 0.00001 0.00011 -0.00003 0.00008 2.07797 A12 2.08193 0.00000 -0.00010 -0.00003 -0.00012 2.08181 A13 1.95066 0.00000 -0.00008 0.00003 -0.00005 1.95061 A14 1.94062 0.00001 0.00036 0.00015 0.00051 1.94113 A15 1.97644 0.00000 -0.00014 -0.00005 -0.00019 1.97624 A16 1.87891 0.00000 -0.00018 -0.00005 -0.00023 1.87868 A17 1.89482 0.00000 0.00021 -0.00019 0.00002 1.89484 A18 1.81520 -0.00001 -0.00018 0.00011 -0.00006 1.81513 A19 2.08038 0.00000 -0.00005 0.00005 -0.00001 2.08037 A20 2.11428 0.00000 0.00003 -0.00003 0.00000 2.11428 A21 2.08852 0.00000 0.00003 -0.00002 0.00001 2.08853 A22 2.11556 -0.00001 -0.00005 0.00000 -0.00005 2.11551 A23 2.07639 0.00000 0.00003 0.00000 0.00003 2.07641 A24 2.09122 0.00001 0.00002 0.00001 0.00002 2.09125 A25 2.08788 0.00000 -0.00003 0.00003 0.00000 2.08788 A26 2.09424 0.00000 -0.00001 0.00001 0.00000 2.09424 A27 2.10106 0.00000 0.00004 -0.00004 0.00000 2.10106 A28 2.08772 0.00000 0.00003 -0.00001 0.00002 2.08773 A29 2.09467 0.00000 -0.00005 0.00003 -0.00002 2.09465 A30 2.10080 0.00000 0.00002 -0.00001 0.00001 2.10081 A31 1.60374 0.00001 0.00010 0.00008 0.00018 1.60392 A32 1.86752 -0.00001 -0.00022 -0.00001 -0.00023 1.86728 A33 1.84874 0.00001 0.00020 0.00002 0.00022 1.84896 A34 1.96125 -0.00001 -0.00034 -0.00011 -0.00045 1.96080 D1 -2.30982 -0.00001 -0.00184 -0.00060 -0.00244 -2.31226 D2 0.87141 -0.00001 -0.00179 -0.00052 -0.00231 0.86910 D3 -0.25353 -0.00001 -0.00163 -0.00062 -0.00225 -0.25579 D4 2.92770 -0.00001 -0.00159 -0.00054 -0.00213 2.92558 D5 1.91071 -0.00001 -0.00165 -0.00066 -0.00231 1.90841 D6 -1.19123 -0.00001 -0.00160 -0.00058 -0.00218 -1.19342 D7 0.98705 0.00001 0.00135 0.00056 0.00191 0.98896 D8 3.10086 0.00000 0.00146 0.00052 0.00199 3.10285 D9 -1.17474 0.00000 0.00145 0.00055 0.00201 -1.17274 D10 0.05643 0.00000 0.00042 0.00005 0.00047 0.05690 D11 -3.09089 0.00000 0.00005 0.00000 0.00006 -3.09083 D12 -3.12515 -0.00001 0.00038 -0.00003 0.00035 -3.12480 D13 0.01071 0.00000 0.00002 -0.00008 -0.00006 0.01065 D14 -0.03760 0.00000 -0.00012 -0.00006 -0.00018 -0.03778 D15 3.10385 0.00000 -0.00014 -0.00002 -0.00017 3.10369 D16 -3.14070 0.00000 -0.00007 0.00002 -0.00006 -3.14075 D17 0.00076 0.00000 -0.00010 0.00006 -0.00004 0.00071 D18 -2.62683 0.00001 0.00076 0.00044 0.00121 -2.62563 D19 -0.52666 0.00001 0.00072 0.00050 0.00122 -0.52544 D20 1.50969 0.00001 0.00065 0.00071 0.00136 1.51106 D21 0.52050 0.00001 0.00113 0.00049 0.00162 0.52212 D22 2.62067 0.00001 0.00109 0.00055 0.00164 2.62231 D23 -1.62615 0.00000 0.00102 0.00076 0.00177 -1.62438 D24 -0.01661 0.00000 0.00008 0.00006 0.00014 -0.01647 D25 3.13138 0.00000 0.00012 -0.00003 0.00008 3.13146 D26 3.11939 0.00000 -0.00028 0.00001 -0.00027 3.11913 D27 -0.01581 0.00000 -0.00024 -0.00008 -0.00032 -0.01613 D28 1.00035 0.00000 -0.00077 -0.00045 -0.00122 0.99913 D29 2.87285 0.00001 -0.00056 -0.00040 -0.00096 2.87189 D30 -3.14076 0.00000 -0.00077 -0.00036 -0.00113 3.14130 D31 -1.26826 0.00001 -0.00056 -0.00031 -0.00086 -1.26912 D32 -1.13242 0.00000 -0.00069 -0.00054 -0.00123 -1.13365 D33 0.74008 0.00001 -0.00048 -0.00049 -0.00097 0.73912 D34 -0.00670 0.00000 0.00009 -0.00001 0.00008 -0.00662 D35 3.13494 0.00000 -0.00004 0.00005 0.00001 3.13496 D36 3.13476 0.00000 0.00007 0.00002 0.00009 3.13485 D37 -0.00679 0.00000 -0.00006 0.00009 0.00003 -0.00676 D38 0.01077 0.00000 -0.00009 -0.00002 -0.00010 0.01066 D39 -3.13448 0.00000 0.00002 -0.00009 -0.00007 -3.13455 D40 -3.13727 0.00000 -0.00013 0.00008 -0.00005 -3.13732 D41 0.00067 0.00000 -0.00002 0.00001 -0.00001 0.00066 D42 0.00098 0.00000 0.00000 -0.00001 0.00000 0.00097 D43 -3.14066 0.00000 0.00013 -0.00007 0.00006 -3.14060 D44 -3.13694 0.00000 -0.00011 0.00006 -0.00004 -3.13699 D45 0.00460 0.00000 0.00002 0.00000 0.00002 0.00462 D46 -1.27425 0.00000 -0.00014 -0.00001 -0.00015 -1.27440 D47 3.11913 0.00000 0.00004 -0.00003 0.00001 3.11914 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004303 0.001800 NO RMS Displacement 0.001178 0.001200 YES Predicted change in Energy=-8.733783D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.753334 0.744186 0.050766 2 6 0 1.822144 2.116671 -0.598153 3 6 0 1.213828 3.246709 -0.024916 4 6 0 0.512788 3.177926 1.314614 5 1 0 2.944674 1.363267 -2.272793 6 1 0 2.744904 0.280858 0.077248 7 6 0 2.475120 2.239976 -1.830681 8 6 0 1.265420 4.469038 -0.709906 9 1 0 -0.302966 3.905546 1.383855 10 6 0 1.922512 4.584023 -1.931787 11 6 0 2.532321 3.461491 -2.496053 12 1 0 0.786027 5.340286 -0.269559 13 1 0 1.955862 5.542323 -2.442344 14 1 0 3.049154 3.537784 -3.448619 15 16 0 -0.201852 1.511028 1.606156 16 8 0 1.322917 0.761509 1.415053 17 8 0 -0.520869 1.422946 3.053323 18 1 0 1.099636 0.085323 -0.541824 19 1 0 1.188736 3.329204 2.164868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519719 0.000000 3 C 2.561136 1.405573 0.000000 4 C 3.009877 2.549384 1.513450 0.000000 5 H 2.683556 2.152234 3.405310 4.698569 0.000000 6 H 1.094799 2.162836 3.339297 3.860884 2.595035 7 C 2.509622 1.400253 2.421809 3.824053 1.088376 8 C 3.832911 2.419930 1.402127 2.516368 3.861130 9 H 3.999962 3.412407 2.172410 1.095298 5.511934 10 C 4.324753 2.806507 2.434502 3.808353 3.396229 11 C 3.804846 2.432060 2.809106 4.322050 2.149982 12 H 4.707699 3.401941 2.150797 2.694451 4.948675 13 H 5.410983 3.892816 3.415321 4.667716 4.297791 14 H 4.661441 3.413250 3.895497 5.408424 2.474269 15 S 2.613435 3.053251 2.770765 1.836915 4.996870 16 O 1.430678 2.477638 2.874305 2.550582 4.073379 17 O 3.827279 4.393660 3.976285 2.677968 6.354609 18 H 1.101174 2.156749 3.205401 3.654442 2.834353 19 H 3.386815 3.083136 2.191480 1.096687 5.161497 6 7 8 9 10 6 H 0.000000 7 C 2.747930 0.000000 8 C 4.511023 2.772765 0.000000 9 H 4.912748 4.563456 2.676041 0.000000 10 C 4.819728 2.410427 1.392115 4.050502 0.000000 11 C 4.096766 1.392153 2.410500 4.825943 1.396547 12 H 5.436477 3.860319 1.087564 2.445028 2.150938 13 H 5.886760 3.398420 2.151742 4.735097 1.086333 14 H 4.809560 2.152102 3.398454 5.892772 2.159796 15 S 3.540374 4.416944 4.033219 2.406940 5.145218 16 O 2.010670 3.748096 4.273702 3.539694 5.115903 17 O 4.563624 5.787658 5.160562 2.999651 6.388572 18 H 1.768726 2.862803 4.390067 4.502181 4.779898 19 H 4.009018 4.336544 3.093449 1.779698 4.346905 11 12 13 14 15 11 C 0.000000 12 H 3.396571 0.000000 13 H 2.159873 2.475950 0.000000 14 H 1.086425 4.298509 2.495207 0.000000 15 S 5.301710 4.376920 6.107162 6.342518 0.000000 16 O 4.904010 4.908295 6.175461 5.860282 1.709743 17 O 6.653812 5.300479 7.301084 7.713162 1.484528 18 H 4.155732 5.271348 5.841571 4.916255 2.887962 19 H 4.852515 3.183246 5.168441 5.917423 2.356196 16 17 18 19 16 O 0.000000 17 O 2.553620 0.000000 18 H 2.082414 4.164175 0.000000 19 H 2.678298 2.710336 4.225740 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.328894 1.731677 0.061254 2 6 0 -0.824523 0.742146 0.058948 3 6 0 -0.619776 -0.645858 0.143562 4 6 0 0.763312 -1.235819 0.315447 5 1 0 -2.283098 2.311483 -0.145627 6 1 0 0.135164 2.546904 0.765851 7 6 0 -2.127328 1.236341 -0.079531 8 6 0 -1.727145 -1.503094 0.074006 9 1 0 0.839483 -2.230634 -0.136460 10 6 0 -3.019603 -1.002743 -0.057088 11 6 0 -3.221280 0.377032 -0.133834 12 1 0 -1.566140 -2.577214 0.130038 13 1 0 -3.863924 -1.684783 -0.102520 14 1 0 -4.224844 0.780608 -0.235345 15 16 0 2.041695 -0.171232 -0.463429 16 8 0 1.577898 1.175412 0.482438 17 8 0 3.355667 -0.610682 0.069661 18 1 0 0.434986 2.181036 -0.938449 19 1 0 1.077415 -1.303630 1.364000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4795074 0.6678912 0.5443281 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 697.6736970832 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.10D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Tutorial\XylylenePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 0.000019 -0.000008 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=151356049. 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(RB3LYP) = -858.244733952 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003634 -0.000003629 -0.000044936 2 6 -0.000008892 0.000008072 0.000006677 3 6 -0.000012402 -0.000001944 0.000025886 4 6 0.000009478 -0.000002812 -0.000040978 5 1 -0.000001378 0.000002261 -0.000002946 6 1 0.000003785 -0.000000994 0.000001246 7 6 0.000003115 -0.000015455 0.000002792 8 6 0.000003135 0.000004079 0.000000115 9 1 0.000000133 0.000004528 0.000007897 10 6 -0.000001325 -0.000003328 0.000000174 11 6 -0.000001400 0.000004576 -0.000000777 12 1 0.000002221 0.000000654 0.000001202 13 1 0.000002142 0.000001119 -0.000001903 14 1 -0.000003444 0.000002990 -0.000002869 15 16 0.000054120 -0.000023081 -0.000057957 16 8 -0.000030543 0.000017886 0.000035649 17 8 -0.000016865 -0.000004431 0.000055958 18 1 -0.000009185 0.000001183 0.000004162 19 1 0.000003670 0.000008326 0.000010608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057957 RMS 0.000017965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057695 RMS 0.000008395 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -1.20D-07 DEPred=-8.73D-08 R= 1.37D+00 Trust test= 1.37D+00 RLast= 8.03D-03 DXMaxT set to 6.96D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00695 0.01454 0.01594 0.01971 Eigenvalues --- 0.02063 0.02070 0.02086 0.02126 0.02131 Eigenvalues --- 0.02151 0.04832 0.05706 0.06381 0.06930 Eigenvalues --- 0.07781 0.09476 0.11833 0.11926 0.12749 Eigenvalues --- 0.15962 0.15999 0.16009 0.16195 0.16893 Eigenvalues --- 0.19513 0.21975 0.22019 0.22833 0.23702 Eigenvalues --- 0.24250 0.25080 0.30417 0.31404 0.32421 Eigenvalues --- 0.32670 0.33008 0.33144 0.34851 0.34941 Eigenvalues --- 0.34966 0.35010 0.38294 0.40071 0.41120 Eigenvalues --- 0.43236 0.44224 0.45265 0.46001 0.47525 Eigenvalues --- 0.83905 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.16802679D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.87424 -1.47565 0.58393 0.03516 -0.01768 Iteration 1 RMS(Cart)= 0.00058793 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87185 0.00000 0.00000 0.00000 0.00000 2.87185 R2 2.06887 0.00000 0.00001 -0.00001 0.00000 2.06887 R3 2.70359 0.00003 -0.00004 0.00009 0.00005 2.70364 R4 2.08092 0.00000 0.00003 -0.00002 0.00001 2.08093 R5 2.65615 0.00000 0.00001 -0.00001 0.00000 2.65615 R6 2.64609 0.00000 0.00001 -0.00001 0.00000 2.64609 R7 2.86001 -0.00002 -0.00002 -0.00001 -0.00003 2.85998 R8 2.64964 0.00000 -0.00002 0.00002 0.00000 2.64964 R9 2.06981 0.00000 0.00002 0.00000 0.00002 2.06983 R10 3.47127 0.00001 -0.00001 0.00001 0.00000 3.47126 R11 2.07244 0.00001 0.00003 0.00001 0.00004 2.07247 R12 2.05673 0.00000 0.00000 0.00000 -0.00001 2.05673 R13 2.63079 0.00001 0.00001 0.00001 0.00002 2.63081 R14 2.63072 0.00000 0.00002 -0.00001 0.00001 2.63072 R15 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R16 2.63909 0.00000 -0.00001 0.00000 -0.00001 2.63908 R17 2.05287 0.00000 0.00000 0.00000 0.00001 2.05288 R18 2.05305 0.00000 0.00001 -0.00001 0.00000 2.05305 R19 3.23095 -0.00003 -0.00003 -0.00009 -0.00012 3.23083 R20 2.80535 0.00006 0.00009 0.00000 0.00010 2.80545 A1 1.93000 0.00000 -0.00002 0.00004 0.00002 1.93002 A2 1.99311 0.00000 -0.00010 -0.00004 -0.00013 1.99298 A3 1.91501 0.00000 0.00003 0.00003 0.00006 1.91506 A4 1.82817 0.00000 0.00007 -0.00002 0.00005 1.82822 A5 1.87283 0.00000 0.00002 0.00002 0.00005 1.87288 A6 1.91965 0.00000 0.00000 -0.00003 -0.00003 1.91962 A7 2.13216 0.00000 -0.00003 -0.00001 -0.00004 2.13212 A8 2.06746 -0.00001 0.00001 0.00001 0.00002 2.06748 A9 2.08289 0.00001 0.00001 0.00001 0.00002 2.08292 A10 2.12339 0.00000 0.00001 0.00002 0.00003 2.12342 A11 2.07797 0.00000 0.00001 -0.00002 0.00000 2.07797 A12 2.08181 0.00000 -0.00003 0.00000 -0.00003 2.08178 A13 1.95061 0.00000 0.00002 0.00000 0.00002 1.95063 A14 1.94113 0.00000 0.00020 0.00000 0.00020 1.94133 A15 1.97624 0.00001 -0.00007 0.00004 -0.00003 1.97621 A16 1.87868 0.00001 -0.00004 -0.00005 -0.00009 1.87859 A17 1.89484 -0.00001 -0.00009 -0.00003 -0.00011 1.89472 A18 1.81513 0.00000 -0.00002 0.00003 0.00001 1.81514 A19 2.08037 0.00000 0.00005 -0.00002 0.00003 2.08040 A20 2.11428 0.00000 -0.00003 0.00001 -0.00002 2.11426 A21 2.08853 0.00000 -0.00002 0.00001 0.00000 2.08853 A22 2.11551 0.00000 -0.00003 0.00002 -0.00001 2.11549 A23 2.07641 0.00000 0.00001 0.00000 0.00001 2.07643 A24 2.09125 0.00000 0.00002 -0.00002 0.00000 2.09125 A25 2.08788 0.00000 0.00002 -0.00001 0.00001 2.08789 A26 2.09424 0.00000 0.00002 0.00000 0.00001 2.09425 A27 2.10106 0.00000 -0.00004 0.00001 -0.00003 2.10103 A28 2.08773 0.00000 0.00001 0.00000 0.00001 2.08774 A29 2.09465 0.00000 0.00001 0.00001 0.00002 2.09467 A30 2.10081 0.00000 -0.00002 -0.00001 -0.00003 2.10078 A31 1.60392 0.00001 0.00009 0.00000 0.00009 1.60401 A32 1.86728 0.00000 -0.00004 -0.00003 -0.00006 1.86722 A33 1.84896 0.00000 0.00015 0.00000 0.00014 1.84911 A34 1.96080 -0.00001 -0.00028 -0.00005 -0.00033 1.96047 D1 -2.31226 0.00000 -0.00096 -0.00008 -0.00104 -2.31330 D2 0.86910 0.00000 -0.00090 -0.00022 -0.00112 0.86799 D3 -0.25579 0.00000 -0.00094 -0.00010 -0.00105 -0.25683 D4 2.92558 0.00000 -0.00088 -0.00024 -0.00112 2.92445 D5 1.90841 -0.00001 -0.00099 -0.00015 -0.00114 1.90726 D6 -1.19342 -0.00001 -0.00094 -0.00029 -0.00122 -1.19464 D7 0.98896 0.00000 0.00091 0.00014 0.00105 0.99001 D8 3.10285 0.00000 0.00088 0.00015 0.00103 3.10388 D9 -1.17274 0.00000 0.00094 0.00015 0.00110 -1.17164 D10 0.05690 0.00000 0.00005 0.00000 0.00005 0.05695 D11 -3.09083 0.00000 -0.00002 -0.00012 -0.00014 -3.09097 D12 -3.12480 0.00000 -0.00001 0.00014 0.00013 -3.12467 D13 0.01065 0.00000 -0.00008 0.00002 -0.00006 0.01059 D14 -0.03778 0.00000 -0.00004 0.00006 0.00002 -0.03776 D15 3.10369 0.00000 -0.00003 0.00008 0.00005 3.10373 D16 -3.14075 0.00000 0.00002 -0.00007 -0.00005 -3.14081 D17 0.00071 0.00000 0.00003 -0.00006 -0.00003 0.00068 D18 -2.62563 0.00000 0.00059 0.00014 0.00073 -2.62490 D19 -0.52544 0.00001 0.00069 0.00008 0.00077 -0.52467 D20 1.51106 0.00001 0.00075 0.00014 0.00089 1.51195 D21 0.52212 0.00000 0.00066 0.00026 0.00092 0.52304 D22 2.62231 0.00001 0.00076 0.00020 0.00096 2.62327 D23 -1.62438 0.00001 0.00082 0.00026 0.00108 -1.62330 D24 -0.01647 0.00000 0.00008 0.00002 0.00010 -0.01637 D25 3.13146 0.00000 0.00003 0.00007 0.00011 3.13156 D26 3.11913 0.00000 0.00001 -0.00010 -0.00009 3.11904 D27 -0.01613 0.00000 -0.00003 -0.00004 -0.00008 -0.01621 D28 0.99913 0.00000 -0.00053 -0.00002 -0.00055 0.99858 D29 2.87189 0.00001 -0.00035 -0.00003 -0.00037 2.87152 D30 3.14130 0.00000 -0.00040 -0.00005 -0.00046 3.14084 D31 -1.26912 0.00001 -0.00022 -0.00006 -0.00028 -1.26940 D32 -1.13365 0.00000 -0.00053 -0.00009 -0.00062 -1.13427 D33 0.73912 0.00000 -0.00035 -0.00010 -0.00045 0.73867 D34 -0.00662 0.00000 0.00002 0.00006 0.00008 -0.00654 D35 3.13496 0.00000 0.00005 -0.00003 0.00003 3.13498 D36 3.13485 0.00000 0.00004 0.00007 0.00011 3.13495 D37 -0.00676 0.00000 0.00006 -0.00001 0.00005 -0.00671 D38 0.01066 0.00000 -0.00003 -0.00002 -0.00005 0.01062 D39 -3.13455 0.00000 -0.00005 0.00006 0.00001 -3.13454 D40 -3.13732 0.00000 0.00002 -0.00007 -0.00005 -3.13737 D41 0.00066 0.00000 0.00000 0.00000 0.00001 0.00066 D42 0.00097 0.00000 -0.00002 -0.00002 -0.00004 0.00093 D43 -3.14060 0.00000 -0.00005 0.00006 0.00001 -3.14059 D44 -3.13699 0.00000 -0.00001 -0.00009 -0.00010 -3.13709 D45 0.00462 0.00000 -0.00003 -0.00001 -0.00005 0.00458 D46 -1.27440 0.00000 -0.00016 -0.00007 -0.00022 -1.27463 D47 3.11914 -0.00001 -0.00017 -0.00004 -0.00021 3.11893 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002085 0.001800 NO RMS Displacement 0.000588 0.001200 YES Predicted change in Energy=-1.916155D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.753069 0.744131 0.050601 2 6 0 1.821994 2.116624 -0.598285 3 6 0 1.213580 3.246628 -0.025083 4 6 0 0.512392 3.177829 1.314351 5 1 0 2.944916 1.363320 -2.272724 6 1 0 2.744441 0.280336 0.076289 7 6 0 2.475243 2.239987 -1.830661 8 6 0 1.265410 4.469028 -0.709932 9 1 0 -0.303864 3.904932 1.383246 10 6 0 1.922736 4.584069 -1.931686 11 6 0 2.532583 3.461557 -2.495939 12 1 0 0.786033 5.340282 -0.269581 13 1 0 1.956293 5.542415 -2.442149 14 1 0 3.049595 3.537936 -3.448403 15 16 0 -0.201253 1.510648 1.606700 16 8 0 1.323709 0.761755 1.415247 17 8 0 -0.519844 1.423024 3.054042 18 1 0 1.098532 0.085585 -0.541425 19 1 0 1.188125 3.330006 2.164639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519717 0.000000 3 C 2.561106 1.405573 0.000000 4 C 3.009855 2.549390 1.513434 0.000000 5 H 2.683604 2.152246 3.405328 4.698587 0.000000 6 H 1.094799 2.162849 3.339565 3.861386 2.594399 7 C 2.509634 1.400251 2.421823 3.824059 1.088373 8 C 3.832894 2.419928 1.402129 2.516337 3.861150 9 H 3.999697 3.412299 2.172417 1.095308 5.511849 10 C 4.324739 2.806491 2.434499 3.808325 3.396230 11 C 3.804853 2.432050 2.809108 4.322035 2.149986 12 H 4.707683 3.401945 2.150806 2.694425 4.948695 13 H 5.410973 3.892802 3.415328 4.667699 4.297780 14 H 4.661475 3.413253 3.895501 5.408410 2.474294 15 S 2.613115 3.053310 2.770938 1.836913 4.997001 16 O 1.430706 2.477553 2.874242 2.550652 4.073244 17 O 3.827229 4.393720 3.976342 2.677942 6.354727 18 H 1.101180 2.156792 3.205002 3.653688 2.835337 19 H 3.387487 3.083478 2.191457 1.096705 5.161817 6 7 8 9 10 6 H 0.000000 7 C 2.747573 0.000000 8 C 4.511188 2.772788 0.000000 9 H 4.913043 4.563406 2.676233 0.000000 10 C 4.819677 2.410434 1.392119 4.050648 0.000000 11 C 4.096511 1.392162 2.410507 4.825981 1.396542 12 H 5.436731 3.860341 1.087564 2.445393 2.150940 13 H 5.886695 3.398420 2.151756 4.735326 1.086336 14 H 4.809213 2.152125 3.398451 5.892809 2.159776 15 S 3.540190 4.417128 4.033596 2.406876 5.145622 16 O 2.010734 3.747948 4.273599 3.539714 5.115748 17 O 4.563803 5.787771 5.160695 2.999678 6.388731 18 H 1.768760 2.863374 4.389854 4.500943 4.780010 19 H 4.010463 4.336731 3.092976 1.779648 4.346516 11 12 13 14 15 11 C 0.000000 12 H 3.396574 0.000000 13 H 2.159855 2.475968 0.000000 14 H 1.086426 4.298496 2.495153 0.000000 15 S 5.302033 4.377359 6.107645 6.342868 0.000000 16 O 4.903843 4.908223 6.175303 5.860115 1.709680 17 O 6.653962 5.300632 7.301284 7.713334 1.484579 18 H 4.156178 5.270997 5.841704 4.916899 2.886987 19 H 4.852407 3.182501 5.167913 5.917308 2.356212 16 17 18 19 16 O 0.000000 17 O 2.553745 0.000000 18 H 2.082421 4.163564 0.000000 19 H 2.678784 2.710125 4.225764 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.328955 1.731537 0.060715 2 6 0 -0.824536 0.742095 0.058620 3 6 0 -0.619815 -0.645923 0.143061 4 6 0 0.763259 -1.235978 0.314595 5 1 0 -2.283113 2.311533 -0.145293 6 1 0 0.135011 2.547281 0.764655 7 6 0 -2.127355 1.236381 -0.079381 8 6 0 -1.727254 -1.503104 0.073887 9 1 0 0.839506 -2.230457 -0.138062 10 6 0 -3.019728 -1.002670 -0.056776 11 6 0 -3.221363 0.377112 -0.133413 12 1 0 -1.566300 -2.577234 0.129882 13 1 0 -3.864120 -1.684646 -0.101906 14 1 0 -4.224954 0.780712 -0.234578 15 16 0 2.041944 -0.170972 -0.463208 16 8 0 1.577679 1.175294 0.482852 17 8 0 3.355706 -0.610763 0.070260 18 1 0 0.435613 2.180146 -0.939271 19 1 0 1.077193 -1.304719 1.363157 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4797410 0.6678586 0.5443022 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 697.6717282768 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.10D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Tutorial\XylylenePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000028 0.000009 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=151356049. 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(RB3LYP) = -858.244733979 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007377 -0.000001182 -0.000037766 2 6 0.000000528 0.000001806 0.000003126 3 6 -0.000005061 -0.000002894 0.000013193 4 6 0.000003970 0.000004853 -0.000010249 5 1 -0.000002200 0.000000401 -0.000001920 6 1 -0.000001443 0.000000589 0.000001437 7 6 -0.000001215 -0.000003761 -0.000000623 8 6 0.000001936 -0.000000364 -0.000000662 9 1 0.000001934 0.000001969 0.000003643 10 6 -0.000000570 -0.000000957 0.000000455 11 6 -0.000000132 0.000000806 -0.000001426 12 1 0.000000762 0.000000395 0.000001136 13 1 -0.000000711 0.000000278 -0.000000010 14 1 -0.000002447 0.000000445 -0.000001564 15 16 0.000020480 -0.000012960 -0.000009297 16 8 -0.000022129 0.000008977 0.000026748 17 8 -0.000000205 -0.000001963 0.000007411 18 1 -0.000003335 0.000000931 0.000004330 19 1 0.000002461 0.000002632 0.000002037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037766 RMS 0.000008360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022750 RMS 0.000003569 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 DE= -2.74D-08 DEPred=-1.92D-08 R= 1.43D+00 Trust test= 1.43D+00 RLast= 4.18D-03 DXMaxT set to 6.96D-01 ITU= 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00195 0.00697 0.01454 0.01592 0.01816 Eigenvalues --- 0.02062 0.02071 0.02087 0.02124 0.02131 Eigenvalues --- 0.02152 0.04827 0.05674 0.06253 0.07165 Eigenvalues --- 0.07572 0.09559 0.11833 0.12194 0.12709 Eigenvalues --- 0.15963 0.16000 0.16005 0.16135 0.16897 Eigenvalues --- 0.19208 0.21960 0.22022 0.22686 0.23593 Eigenvalues --- 0.23984 0.24858 0.29034 0.31476 0.32421 Eigenvalues --- 0.32666 0.32715 0.33031 0.34793 0.34864 Eigenvalues --- 0.34962 0.34988 0.35306 0.40042 0.41121 Eigenvalues --- 0.43182 0.44201 0.45264 0.46031 0.47136 Eigenvalues --- 0.79310 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.52625783D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.45067 -0.52111 -0.05835 0.17148 -0.04269 Iteration 1 RMS(Cart)= 0.00012895 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87185 -0.00001 -0.00002 0.00000 -0.00002 2.87183 R2 2.06887 0.00000 0.00000 -0.00001 -0.00001 2.06886 R3 2.70364 0.00002 0.00006 0.00002 0.00009 2.70373 R4 2.08093 0.00000 0.00000 -0.00001 -0.00001 2.08092 R5 2.65615 0.00000 0.00000 0.00001 0.00001 2.65615 R6 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R7 2.85998 -0.00001 -0.00003 0.00000 -0.00003 2.85995 R8 2.64964 0.00000 0.00001 0.00000 0.00000 2.64964 R9 2.06983 0.00000 0.00001 0.00000 0.00001 2.06984 R10 3.47126 0.00001 0.00003 0.00000 0.00003 3.47129 R11 2.07247 0.00000 0.00002 -0.00001 0.00001 2.07248 R12 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R13 2.63081 0.00000 0.00001 -0.00001 0.00000 2.63081 R14 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R15 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R16 2.63908 0.00000 -0.00001 0.00000 0.00000 2.63908 R17 2.05288 0.00000 0.00000 0.00000 0.00000 2.05288 R18 2.05305 0.00000 0.00000 0.00000 0.00000 2.05305 R19 3.23083 -0.00002 -0.00007 -0.00003 -0.00010 3.23073 R20 2.80545 0.00001 0.00003 -0.00001 0.00002 2.80547 A1 1.93002 0.00000 0.00000 0.00002 0.00002 1.93004 A2 1.99298 0.00000 -0.00004 -0.00001 -0.00006 1.99292 A3 1.91506 0.00000 0.00003 0.00003 0.00005 1.91511 A4 1.82822 0.00000 0.00000 -0.00002 -0.00002 1.82820 A5 1.87288 0.00000 0.00004 0.00001 0.00005 1.87292 A6 1.91962 0.00000 -0.00002 -0.00003 -0.00005 1.91957 A7 2.13212 0.00000 -0.00001 0.00000 0.00000 2.13211 A8 2.06748 0.00000 -0.00002 0.00000 -0.00002 2.06746 A9 2.08292 0.00000 0.00002 0.00000 0.00002 2.08294 A10 2.12342 0.00000 0.00002 0.00001 0.00003 2.12345 A11 2.07797 0.00000 -0.00002 0.00000 -0.00002 2.07794 A12 2.08178 0.00000 0.00000 -0.00001 -0.00001 2.08178 A13 1.95063 0.00000 0.00002 0.00000 0.00002 1.95064 A14 1.94133 0.00000 0.00003 -0.00001 0.00002 1.94134 A15 1.97621 0.00000 0.00001 -0.00001 0.00000 1.97621 A16 1.87859 0.00000 -0.00001 0.00000 -0.00001 1.87859 A17 1.89472 0.00000 -0.00007 0.00002 -0.00005 1.89467 A18 1.81514 0.00000 0.00003 0.00000 0.00003 1.81517 A19 2.08040 0.00000 0.00002 -0.00001 0.00001 2.08041 A20 2.11426 0.00000 -0.00001 0.00000 -0.00001 2.11425 A21 2.08853 0.00000 -0.00001 0.00000 0.00000 2.08853 A22 2.11549 0.00000 0.00001 0.00000 0.00001 2.11550 A23 2.07643 0.00000 0.00000 0.00000 0.00000 2.07642 A24 2.09125 0.00000 -0.00001 0.00000 -0.00001 2.09124 A25 2.08789 0.00000 0.00001 0.00000 0.00001 2.08790 A26 2.09425 0.00000 0.00001 -0.00001 0.00000 2.09425 A27 2.10103 0.00000 -0.00001 0.00001 -0.00001 2.10103 A28 2.08774 0.00000 -0.00001 0.00000 -0.00001 2.08773 A29 2.09467 0.00000 0.00002 -0.00001 0.00001 2.09468 A30 2.10078 0.00000 -0.00001 0.00001 0.00000 2.10077 A31 1.60401 0.00000 0.00001 0.00002 0.00004 1.60404 A32 1.86722 0.00000 0.00002 -0.00001 0.00000 1.86723 A33 1.84911 0.00000 0.00002 0.00000 0.00002 1.84913 A34 1.96047 0.00000 -0.00008 -0.00001 -0.00009 1.96038 D1 -2.31330 0.00000 -0.00016 -0.00004 -0.00020 -2.31349 D2 0.86799 0.00000 -0.00019 0.00002 -0.00017 0.86781 D3 -0.25683 0.00000 -0.00018 -0.00006 -0.00024 -0.25707 D4 2.92445 0.00000 -0.00022 0.00000 -0.00021 2.92424 D5 1.90726 0.00000 -0.00022 -0.00008 -0.00030 1.90697 D6 -1.19464 0.00000 -0.00025 -0.00002 -0.00027 -1.19491 D7 0.99001 0.00000 0.00022 0.00004 0.00026 0.99027 D8 3.10388 0.00000 0.00020 0.00005 0.00024 3.10412 D9 -1.17164 0.00000 0.00023 0.00003 0.00027 -1.17138 D10 0.05695 0.00000 -0.00002 0.00002 0.00000 0.05695 D11 -3.09097 0.00000 -0.00005 0.00005 0.00000 -3.09097 D12 -3.12467 0.00000 0.00001 -0.00003 -0.00002 -3.12470 D13 0.01059 0.00000 -0.00002 -0.00001 -0.00002 0.01057 D14 -0.03776 0.00000 0.00002 -0.00003 -0.00001 -0.03777 D15 3.10373 0.00000 0.00003 -0.00004 -0.00002 3.10372 D16 -3.14081 0.00000 -0.00001 0.00003 0.00002 -3.14079 D17 0.00068 0.00000 0.00000 0.00001 0.00001 0.00070 D18 -2.62490 0.00000 0.00016 0.00003 0.00019 -2.62471 D19 -0.52467 0.00000 0.00018 0.00003 0.00021 -0.52446 D20 1.51195 0.00000 0.00024 0.00001 0.00025 1.51220 D21 0.52304 0.00000 0.00019 0.00001 0.00019 0.52323 D22 2.62327 0.00000 0.00020 0.00000 0.00021 2.62347 D23 -1.62330 0.00000 0.00026 -0.00002 0.00025 -1.62305 D24 -0.01637 0.00000 0.00002 0.00000 0.00002 -0.01635 D25 3.13156 0.00000 0.00002 -0.00002 0.00000 3.13156 D26 3.11904 0.00000 -0.00001 0.00003 0.00002 3.11907 D27 -0.01621 0.00000 0.00000 0.00000 0.00000 -0.01621 D28 0.99858 0.00000 -0.00010 -0.00003 -0.00013 0.99845 D29 2.87152 0.00000 -0.00006 -0.00002 -0.00009 2.87143 D30 3.14084 0.00000 -0.00006 -0.00003 -0.00010 3.14074 D31 -1.26940 0.00000 -0.00003 -0.00003 -0.00006 -1.26946 D32 -1.13427 0.00000 -0.00014 -0.00001 -0.00015 -1.13442 D33 0.73867 0.00000 -0.00011 0.00000 -0.00011 0.73856 D34 -0.00654 0.00000 0.00002 -0.00002 0.00000 -0.00654 D35 3.13498 0.00000 0.00001 0.00001 0.00002 3.13500 D36 3.13495 0.00000 0.00003 -0.00003 0.00000 3.13495 D37 -0.00671 0.00000 0.00002 -0.00001 0.00001 -0.00670 D38 0.01062 0.00000 0.00000 -0.00001 -0.00001 0.01061 D39 -3.13454 0.00000 0.00001 -0.00002 -0.00002 -3.13455 D40 -3.13737 0.00000 -0.00001 0.00002 0.00001 -3.13736 D41 0.00066 0.00000 0.00000 0.00000 0.00001 0.00067 D42 0.00093 0.00000 -0.00002 0.00001 0.00000 0.00093 D43 -3.14059 0.00000 -0.00001 -0.00001 -0.00002 -3.14061 D44 -3.13709 0.00000 -0.00003 0.00003 0.00000 -3.13708 D45 0.00458 0.00000 -0.00002 0.00001 -0.00001 0.00456 D46 -1.27463 0.00000 -0.00007 -0.00001 -0.00008 -1.27470 D47 3.11893 0.00000 -0.00009 0.00000 -0.00010 3.11884 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000481 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-3.426005D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5197 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0948 -DE/DX = 0.0 ! ! R3 R(1,16) 1.4307 -DE/DX = 0.0 ! ! R4 R(1,18) 1.1012 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4056 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4003 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5134 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4021 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0953 -DE/DX = 0.0 ! ! R10 R(4,15) 1.8369 -DE/DX = 0.0 ! ! R11 R(4,19) 1.0967 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3922 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3921 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0876 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3965 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0863 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0864 -DE/DX = 0.0 ! ! R19 R(15,16) 1.7097 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4846 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.5818 -DE/DX = 0.0 ! ! A2 A(2,1,16) 114.1891 -DE/DX = 0.0 ! ! A3 A(2,1,18) 109.7249 -DE/DX = 0.0 ! ! A4 A(6,1,16) 104.7493 -DE/DX = 0.0 ! ! A5 A(6,1,18) 107.3079 -DE/DX = 0.0 ! ! A6 A(16,1,18) 109.9861 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.1614 -DE/DX = 0.0 ! ! A8 A(1,2,7) 118.4579 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.3422 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.663 -DE/DX = 0.0 ! ! A11 A(2,3,8) 119.0587 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.2773 -DE/DX = 0.0 ! ! A13 A(3,4,9) 111.7627 -DE/DX = 0.0 ! ! A14 A(3,4,15) 111.2298 -DE/DX = 0.0 ! ! A15 A(3,4,19) 113.2285 -DE/DX = 0.0 ! ! A16 A(9,4,15) 107.6355 -DE/DX = 0.0 ! ! A17 A(9,4,19) 108.5597 -DE/DX = 0.0 ! ! A18 A(15,4,19) 103.9999 -DE/DX = 0.0 ! ! A19 A(2,7,5) 119.1981 -DE/DX = 0.0 ! ! A20 A(2,7,11) 121.138 -DE/DX = 0.0 ! ! A21 A(5,7,11) 119.6638 -DE/DX = 0.0 ! ! A22 A(3,8,10) 121.2089 -DE/DX = 0.0 ! ! A23 A(3,8,12) 118.9705 -DE/DX = 0.0 ! ! A24 A(10,8,12) 119.8196 -DE/DX = 0.0 ! ! A25 A(8,10,11) 119.6276 -DE/DX = 0.0 ! ! A26 A(8,10,13) 119.9918 -DE/DX = 0.0 ! ! A27 A(11,10,13) 120.3803 -DE/DX = 0.0 ! ! A28 A(7,11,10) 119.6185 -DE/DX = 0.0 ! ! A29 A(7,11,14) 120.0158 -DE/DX = 0.0 ! ! A30 A(10,11,14) 120.3657 -DE/DX = 0.0 ! ! A31 A(4,15,16) 91.9029 -DE/DX = 0.0 ! ! A32 A(4,15,17) 106.9839 -DE/DX = 0.0 ! ! A33 A(16,15,17) 105.9461 -DE/DX = 0.0 ! ! A34 A(1,16,15) 112.3267 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -132.5422 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 49.7319 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -14.7153 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) 167.5587 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 109.2782 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -68.4478 -DE/DX = 0.0 ! ! D7 D(2,1,16,15) 56.7232 -DE/DX = 0.0 ! ! D8 D(6,1,16,15) 177.839 -DE/DX = 0.0 ! ! D9 D(18,1,16,15) -67.1301 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 3.263 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -177.0997 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) -179.0305 -DE/DX = 0.0 ! ! D13 D(7,2,3,8) 0.6067 -DE/DX = 0.0 ! ! D14 D(1,2,7,5) -2.1633 -DE/DX = 0.0 ! ! D15 D(1,2,7,11) 177.8308 -DE/DX = 0.0 ! ! D16 D(3,2,7,5) -179.9549 -DE/DX = 0.0 ! ! D17 D(3,2,7,11) 0.0392 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) -150.3956 -DE/DX = 0.0 ! ! D19 D(2,3,4,15) -30.0612 -DE/DX = 0.0 ! ! D20 D(2,3,4,19) 86.6283 -DE/DX = 0.0 ! ! D21 D(8,3,4,9) 29.9679 -DE/DX = 0.0 ! ! D22 D(8,3,4,15) 150.3023 -DE/DX = 0.0 ! ! D23 D(8,3,4,19) -93.0082 -DE/DX = 0.0 ! ! D24 D(2,3,8,10) -0.938 -DE/DX = 0.0 ! ! D25 D(2,3,8,12) 179.4254 -DE/DX = 0.0 ! ! D26 D(4,3,8,10) 178.708 -DE/DX = 0.0 ! ! D27 D(4,3,8,12) -0.9286 -DE/DX = 0.0 ! ! D28 D(3,4,15,16) 57.2143 -DE/DX = 0.0 ! ! D29 D(3,4,15,17) 164.5258 -DE/DX = 0.0 ! ! D30 D(9,4,15,16) 179.957 -DE/DX = 0.0 ! ! D31 D(9,4,15,17) -72.7314 -DE/DX = 0.0 ! ! D32 D(19,4,15,16) -64.9889 -DE/DX = 0.0 ! ! D33 D(19,4,15,17) 42.3227 -DE/DX = 0.0 ! ! D34 D(2,7,11,10) -0.3746 -DE/DX = 0.0 ! ! D35 D(2,7,11,14) 179.6213 -DE/DX = 0.0 ! ! D36 D(5,7,11,10) 179.6195 -DE/DX = 0.0 ! ! D37 D(5,7,11,14) -0.3845 -DE/DX = 0.0 ! ! D38 D(3,8,10,11) 0.6083 -DE/DX = 0.0 ! ! D39 D(3,8,10,13) -179.5957 -DE/DX = 0.0 ! ! D40 D(12,8,10,11) -179.7582 -DE/DX = 0.0 ! ! D41 D(12,8,10,13) 0.0378 -DE/DX = 0.0 ! ! D42 D(8,10,11,7) 0.0533 -DE/DX = 0.0 ! ! D43 D(8,10,11,14) -179.9427 -DE/DX = 0.0 ! ! D44 D(13,10,11,7) -179.7419 -DE/DX = 0.0 ! ! D45 D(13,10,11,14) 0.2621 -DE/DX = 0.0 ! ! D46 D(4,15,16,1) -73.0308 -DE/DX = 0.0 ! ! D47 D(17,15,16,1) 178.7018 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.753069 0.744131 0.050601 2 6 0 1.821994 2.116624 -0.598285 3 6 0 1.213580 3.246628 -0.025083 4 6 0 0.512392 3.177829 1.314351 5 1 0 2.944916 1.363320 -2.272724 6 1 0 2.744441 0.280336 0.076289 7 6 0 2.475243 2.239987 -1.830661 8 6 0 1.265410 4.469028 -0.709932 9 1 0 -0.303864 3.904932 1.383246 10 6 0 1.922736 4.584069 -1.931686 11 6 0 2.532583 3.461557 -2.495939 12 1 0 0.786033 5.340282 -0.269581 13 1 0 1.956293 5.542415 -2.442149 14 1 0 3.049595 3.537936 -3.448403 15 16 0 -0.201253 1.510648 1.606700 16 8 0 1.323709 0.761755 1.415247 17 8 0 -0.519844 1.423024 3.054042 18 1 0 1.098532 0.085585 -0.541425 19 1 0 1.188125 3.330006 2.164639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519717 0.000000 3 C 2.561106 1.405573 0.000000 4 C 3.009855 2.549390 1.513434 0.000000 5 H 2.683604 2.152246 3.405328 4.698587 0.000000 6 H 1.094799 2.162849 3.339565 3.861386 2.594399 7 C 2.509634 1.400251 2.421823 3.824059 1.088373 8 C 3.832894 2.419928 1.402129 2.516337 3.861150 9 H 3.999697 3.412299 2.172417 1.095308 5.511849 10 C 4.324739 2.806491 2.434499 3.808325 3.396230 11 C 3.804853 2.432050 2.809108 4.322035 2.149986 12 H 4.707683 3.401945 2.150806 2.694425 4.948695 13 H 5.410973 3.892802 3.415328 4.667699 4.297780 14 H 4.661475 3.413253 3.895501 5.408410 2.474294 15 S 2.613115 3.053310 2.770938 1.836913 4.997001 16 O 1.430706 2.477553 2.874242 2.550652 4.073244 17 O 3.827229 4.393720 3.976342 2.677942 6.354727 18 H 1.101180 2.156792 3.205002 3.653688 2.835337 19 H 3.387487 3.083478 2.191457 1.096705 5.161817 6 7 8 9 10 6 H 0.000000 7 C 2.747573 0.000000 8 C 4.511188 2.772788 0.000000 9 H 4.913043 4.563406 2.676233 0.000000 10 C 4.819677 2.410434 1.392119 4.050648 0.000000 11 C 4.096511 1.392162 2.410507 4.825981 1.396542 12 H 5.436731 3.860341 1.087564 2.445393 2.150940 13 H 5.886695 3.398420 2.151756 4.735326 1.086336 14 H 4.809213 2.152125 3.398451 5.892809 2.159776 15 S 3.540190 4.417128 4.033596 2.406876 5.145622 16 O 2.010734 3.747948 4.273599 3.539714 5.115748 17 O 4.563803 5.787771 5.160695 2.999678 6.388731 18 H 1.768760 2.863374 4.389854 4.500943 4.780010 19 H 4.010463 4.336731 3.092976 1.779648 4.346516 11 12 13 14 15 11 C 0.000000 12 H 3.396574 0.000000 13 H 2.159855 2.475968 0.000000 14 H 1.086426 4.298496 2.495153 0.000000 15 S 5.302033 4.377359 6.107645 6.342868 0.000000 16 O 4.903843 4.908223 6.175303 5.860115 1.709680 17 O 6.653962 5.300632 7.301284 7.713334 1.484579 18 H 4.156178 5.270997 5.841704 4.916899 2.886987 19 H 4.852407 3.182501 5.167913 5.917308 2.356212 16 17 18 19 16 O 0.000000 17 O 2.553745 0.000000 18 H 2.082421 4.163564 0.000000 19 H 2.678784 2.710125 4.225764 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.328955 1.731537 0.060715 2 6 0 -0.824536 0.742095 0.058620 3 6 0 -0.619815 -0.645923 0.143061 4 6 0 0.763259 -1.235978 0.314595 5 1 0 -2.283113 2.311533 -0.145293 6 1 0 0.135011 2.547281 0.764655 7 6 0 -2.127355 1.236381 -0.079381 8 6 0 -1.727254 -1.503104 0.073887 9 1 0 0.839506 -2.230457 -0.138062 10 6 0 -3.019728 -1.002670 -0.056776 11 6 0 -3.221363 0.377112 -0.133413 12 1 0 -1.566300 -2.577234 0.129882 13 1 0 -3.864120 -1.684646 -0.101906 14 1 0 -4.224954 0.780712 -0.234578 15 16 0 2.041944 -0.170972 -0.463208 16 8 0 1.577679 1.175294 0.482852 17 8 0 3.355706 -0.610763 0.070260 18 1 0 0.435613 2.180146 -0.939271 19 1 0 1.077193 -1.304719 1.363157 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4797410 0.6678586 0.5443022 ********************************************************************** 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) (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) (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) (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) (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) (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 -- -89.02579 -19.17856 -19.13311 -10.25858 -10.22214 Alpha occ. eigenvalues -- -10.21990 -10.21470 -10.20509 -10.20507 -10.20421 Alpha occ. eigenvalues -- -10.20317 -8.06789 -6.03324 -6.03068 -6.02501 Alpha occ. eigenvalues -- -1.07127 -1.00639 -0.87478 -0.80185 -0.78115 Alpha occ. eigenvalues -- -0.74182 -0.68200 -0.64729 -0.61804 -0.57428 Alpha occ. eigenvalues -- -0.52873 -0.50401 -0.48465 -0.48243 -0.46816 Alpha occ. eigenvalues -- -0.44360 -0.43421 -0.42925 -0.42296 -0.39884 Alpha occ. eigenvalues -- -0.38227 -0.36458 -0.35770 -0.34928 -0.30262 Alpha occ. eigenvalues -- -0.29808 -0.26385 -0.25537 -0.24048 Alpha virt. eigenvalues -- -0.02124 -0.01993 0.00111 0.04310 0.08421 Alpha virt. eigenvalues -- 0.09102 0.10739 0.11356 0.11944 0.13910 Alpha virt. eigenvalues -- 0.14552 0.16322 0.17064 0.18750 0.19740 Alpha virt. eigenvalues -- 0.23548 0.24399 0.29401 0.30449 0.31004 Alpha virt. eigenvalues -- 0.32917 0.34340 0.36742 0.41332 0.44984 Alpha virt. eigenvalues -- 0.47901 0.49201 0.50044 0.51084 0.51906 Alpha virt. eigenvalues -- 0.54275 0.55181 0.56335 0.58596 0.59207 Alpha virt. eigenvalues -- 0.59928 0.60233 0.60752 0.62148 0.64398 Alpha virt. eigenvalues -- 0.66607 0.67979 0.69043 0.70084 0.75255 Alpha virt. eigenvalues -- 0.78301 0.80500 0.81790 0.82477 0.83179 Alpha virt. eigenvalues -- 0.83918 0.84715 0.86329 0.86899 0.89678 Alpha virt. eigenvalues -- 0.90660 0.91302 0.93879 0.95760 0.96162 Alpha virt. eigenvalues -- 0.98596 1.03393 1.04447 1.05459 1.08427 Alpha virt. eigenvalues -- 1.09684 1.11458 1.12952 1.16570 1.17650 Alpha virt. eigenvalues -- 1.19416 1.22200 1.24237 1.26183 1.29904 Alpha virt. eigenvalues -- 1.36195 1.42062 1.42919 1.43849 1.46937 Alpha virt. eigenvalues -- 1.47536 1.49404 1.56914 1.60989 1.63819 Alpha virt. eigenvalues -- 1.70664 1.75992 1.76671 1.78223 1.81812 Alpha virt. eigenvalues -- 1.83485 1.84476 1.85658 1.88865 1.89229 Alpha virt. eigenvalues -- 1.91118 1.91560 1.95835 1.99298 2.02465 Alpha virt. eigenvalues -- 2.03224 2.04601 2.08793 2.09566 2.13241 Alpha virt. eigenvalues -- 2.15697 2.17646 2.20676 2.21671 2.25929 Alpha virt. eigenvalues -- 2.26088 2.27580 2.30462 2.33919 2.37216 Alpha virt. eigenvalues -- 2.39400 2.45539 2.51114 2.59785 2.62688 Alpha virt. eigenvalues -- 2.64506 2.72135 2.72645 2.75538 2.77221 Alpha virt. eigenvalues -- 2.79947 2.89139 2.93450 3.09273 3.39340 Alpha virt. eigenvalues -- 3.71522 3.95660 4.02665 4.07996 4.10520 Alpha virt. eigenvalues -- 4.12899 4.24039 4.26873 4.38073 4.40869 Alpha virt. eigenvalues -- 4.71339 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.004472 0.298758 -0.041908 -0.030899 -0.006557 0.372274 2 C 0.298758 4.897210 0.549998 -0.061410 -0.052658 -0.039493 3 C -0.041908 0.549998 4.841251 0.193309 0.004357 0.001364 4 C -0.030899 -0.061410 0.193309 5.900750 -0.000134 -0.000286 5 H -0.006557 -0.052658 0.004357 -0.000134 0.599992 0.003197 6 H 0.372274 -0.039493 0.001364 -0.000286 0.003197 0.556488 7 C -0.062706 0.456928 -0.019313 0.013157 0.361116 -0.001306 8 C 0.008574 -0.023721 0.516289 -0.054113 0.000682 -0.000080 9 H 0.000089 0.004345 -0.029075 0.333453 0.000003 0.000007 10 C 0.000060 -0.043136 -0.023096 0.006782 0.004686 0.000012 11 C 0.005109 -0.011532 -0.041618 -0.000459 -0.041814 0.000025 12 H -0.000159 0.005488 -0.042214 -0.009199 0.000020 0.000003 13 H 0.000008 0.000936 0.003925 -0.000170 -0.000190 0.000000 14 H -0.000142 0.003654 0.000887 0.000008 -0.005368 -0.000001 15 S 0.001128 -0.011243 0.016709 -0.006682 -0.000031 0.001171 16 O 0.210215 -0.017347 -0.017808 -0.001955 0.000063 -0.031312 17 O 0.000969 0.000039 0.002326 -0.043174 0.000000 -0.000058 18 H 0.350778 -0.043827 -0.004075 -0.000212 0.001584 -0.040970 19 H 0.001148 -0.001877 -0.014659 0.319654 0.000000 0.000018 7 8 9 10 11 12 1 C -0.062706 0.008574 0.000089 0.000060 0.005109 -0.000159 2 C 0.456928 -0.023721 0.004345 -0.043136 -0.011532 0.005488 3 C -0.019313 0.516289 -0.029075 -0.023096 -0.041618 -0.042214 4 C 0.013157 -0.054113 0.333453 0.006782 -0.000459 -0.009199 5 H 0.361116 0.000682 0.000003 0.004686 -0.041814 0.000020 6 H -0.001306 -0.000080 0.000007 0.000012 0.000025 0.000003 7 C 5.024102 -0.060145 -0.000060 -0.025867 0.523022 0.000732 8 C -0.060145 4.973291 -0.006138 0.534163 -0.025857 0.352446 9 H -0.000060 -0.006138 0.544453 0.000118 0.000000 0.005585 10 C -0.025867 0.534163 0.000118 4.856544 0.541043 -0.042241 11 C 0.523022 -0.025857 0.000000 0.541043 4.858026 0.004506 12 H 0.000732 0.352446 0.005585 -0.042241 0.004506 0.596655 13 H 0.004465 -0.039505 -0.000010 0.358112 -0.041286 -0.005474 14 H -0.039690 0.004458 0.000000 -0.041222 0.358657 -0.000184 15 S -0.002300 -0.000445 -0.017917 -0.000264 0.000094 0.000307 16 O 0.003033 0.000085 0.002716 0.000003 -0.000061 0.000005 17 O 0.000000 -0.000024 0.000970 0.000000 0.000000 0.000001 18 H 0.000799 -0.000306 0.000087 0.000061 -0.000255 0.000002 19 H -0.000293 -0.003457 -0.022813 -0.000157 0.000052 0.000422 13 14 15 16 17 18 1 C 0.000008 -0.000142 0.001128 0.210215 0.000969 0.350778 2 C 0.000936 0.003654 -0.011243 -0.017347 0.000039 -0.043827 3 C 0.003925 0.000887 0.016709 -0.017808 0.002326 -0.004075 4 C -0.000170 0.000008 -0.006682 -0.001955 -0.043174 -0.000212 5 H -0.000190 -0.005368 -0.000031 0.000063 0.000000 0.001584 6 H 0.000000 -0.000001 0.001171 -0.031312 -0.000058 -0.040970 7 C 0.004465 -0.039690 -0.002300 0.003033 0.000000 0.000799 8 C -0.039505 0.004458 -0.000445 0.000085 -0.000024 -0.000306 9 H -0.000010 0.000000 -0.017917 0.002716 0.000970 0.000087 10 C 0.358112 -0.041222 -0.000264 0.000003 0.000000 0.000061 11 C -0.041286 0.358657 0.000094 -0.000061 0.000000 -0.000255 12 H -0.005474 -0.000184 0.000307 0.000005 0.000001 0.000002 13 H 0.586938 -0.005079 -0.000001 0.000000 0.000000 0.000000 14 H -0.005079 0.586336 0.000001 0.000000 0.000000 0.000003 15 S -0.000001 0.000001 14.763734 -0.016386 0.370214 0.002604 16 O 0.000000 0.000000 -0.016386 8.494059 -0.030750 -0.037815 17 O 0.000000 0.000000 0.370214 -0.030750 8.251339 -0.000065 18 H 0.000000 0.000003 0.002604 -0.037815 -0.000065 0.607628 19 H 0.000001 0.000000 -0.006766 -0.002100 0.003338 0.000034 19 1 C 0.001148 2 C -0.001877 3 C -0.014659 4 C 0.319654 5 H 0.000000 6 H 0.000018 7 C -0.000293 8 C -0.003457 9 H -0.022813 10 C -0.000157 11 C 0.000052 12 H 0.000422 13 H 0.000001 14 H 0.000000 15 S -0.006766 16 O -0.002100 17 O 0.003338 18 H 0.000034 19 H 0.507687 Mulliken charges: 1 1 C -0.111211 2 C 0.088890 3 C 0.103350 4 C -0.558421 5 H 0.131054 6 H 0.178948 7 C -0.175675 8 C -0.176196 9 H 0.184187 10 C -0.125601 11 C -0.127650 12 H 0.133300 13 H 0.137329 14 H 0.137681 15 S 0.906072 16 O -0.554647 17 O -0.555124 18 H 0.163945 19 H 0.219768 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.231682 2 C 0.088890 3 C 0.103350 4 C -0.154465 7 C -0.044622 8 C -0.042896 10 C 0.011728 11 C 0.010031 15 S 0.906072 16 O -0.554647 17 O -0.555124 Electronic spatial extent (au): = 1987.8720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6397 Y= 0.0785 Z= -0.8680 Tot= 4.7208 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.9382 YY= -62.0781 ZZ= -71.6818 XY= 0.3768 XZ= -1.8829 YZ= -0.8856 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3721 YY= 9.4879 ZZ= -0.1158 XY= 0.3768 XZ= -1.8829 YZ= -0.8856 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -60.4778 YYY= 2.7516 ZZZ= 2.5548 XYY= -1.2826 XXY= 6.8446 XXZ= -8.2332 XZZ= 15.6243 YZZ= 0.7815 YYZ= -0.4671 XYZ= -1.0506 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1968.9101 YYYY= -539.2679 ZZZZ= -114.8666 XXXY= 38.6515 XXXZ= -2.5175 YYYX= -3.4549 YYYZ= 5.3191 ZZZX= 1.5520 ZZZY= 0.9121 XXYY= -397.9731 XXZZ= -349.1509 YYZZ= -116.9966 XXYZ= -2.9621 YYXZ= -2.5084 ZZXY= -4.1595 N-N= 6.976717282768D+02 E-N=-3.411850624169D+03 KE= 8.525858787316D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RB3LYP|6-31G(d)|C8H8O2S1|AF2115|11 -Dec-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,1.7530689562,0.7441314466,0.050 600825|C,1.8219940404,2.116624269,-0.5982853136|C,1.2135803433,3.24662 75907,-0.0250832151|C,0.5123921341,3.1778285226,1.314351181|H,2.944915 8081,1.3633203455,-2.2727236554|H,2.7444408884,0.2803357681,0.07628879 13|C,2.4752425757,2.2399868234,-1.8306609439|C,1.2654101427,4.46902779 02,-0.7099318882|H,-0.3038641916,3.9049315297,1.383246124|C,1.92273555 77,4.5840689708,-1.9316863665|C,2.5325828603,3.4615566167,-2.495938976 2|H,0.7860333709,5.3402824764,-0.2695812089|H,1.9562925697,5.542414893 2,-2.4421490767|H,3.0495945689,3.5379360938,-3.4484026745|S,-0.2012532 954,1.5106480062,1.6067004675|O,1.32370895,0.7617552376,1.4152465299|O ,-0.5198435299,1.4230238087,3.0540416656|H,1.0985323661,0.0855846363,- 0.5414252658|H,1.1881252644,3.3300063345,2.1646388507||Version=EM64W-G 09RevD.01|State=1-A|HF=-858.244734|RMSD=3.223e-009|RMSF=8.360e-006|Dip ole=0.5160854,0.7132931,-1.6353901|Quadrupole=0.3592615,4.6487805,-5.0 08042,-2.8560535,1.0647923,4.3508883|PG=C01 [X(C8H8O2S1)]||@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 9 minutes 21.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 11 11:16:30 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Tutorial\XylylenePM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.7530689562,0.7441314466,0.050600825 C,0,1.8219940404,2.116624269,-0.5982853136 C,0,1.2135803433,3.2466275907,-0.0250832151 C,0,0.5123921341,3.1778285226,1.314351181 H,0,2.9449158081,1.3633203455,-2.2727236554 H,0,2.7444408884,0.2803357681,0.0762887913 C,0,2.4752425757,2.2399868234,-1.8306609439 C,0,1.2654101427,4.4690277902,-0.7099318882 H,0,-0.3038641916,3.9049315297,1.383246124 C,0,1.9227355577,4.5840689708,-1.9316863665 C,0,2.5325828603,3.4615566167,-2.4959389762 H,0,0.7860333709,5.3402824764,-0.2695812089 H,0,1.9562925697,5.5424148932,-2.4421490767 H,0,3.0495945689,3.5379360938,-3.4484026745 S,0,-0.2012532954,1.5106480062,1.6067004675 O,0,1.32370895,0.7617552376,1.4152465299 O,0,-0.5198435299,1.4230238087,3.0540416656 H,0,1.0985323661,0.0855846363,-0.5414252658 H,0,1.1881252644,3.3300063345,2.1646388507 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5197 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0948 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.4307 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.1012 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4056 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4003 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5134 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4021 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0953 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.8369 calculate D2E/DX2 analytically ! ! R11 R(4,19) 1.0967 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.3922 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.3921 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0876 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3965 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0863 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0864 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.7097 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4846 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.5818 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 114.1891 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 109.7249 calculate D2E/DX2 analytically ! ! A4 A(6,1,16) 104.7493 calculate D2E/DX2 analytically ! ! A5 A(6,1,18) 107.3079 calculate D2E/DX2 analytically ! ! A6 A(16,1,18) 109.9861 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.1614 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 118.4579 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.3422 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.663 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 119.0587 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.2773 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 111.7627 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 111.2298 calculate D2E/DX2 analytically ! ! A15 A(3,4,19) 113.2285 calculate D2E/DX2 analytically ! ! A16 A(9,4,15) 107.6355 calculate D2E/DX2 analytically ! ! A17 A(9,4,19) 108.5597 calculate D2E/DX2 analytically ! ! A18 A(15,4,19) 103.9999 calculate D2E/DX2 analytically ! ! A19 A(2,7,5) 119.1981 calculate D2E/DX2 analytically ! ! A20 A(2,7,11) 121.138 calculate D2E/DX2 analytically ! ! A21 A(5,7,11) 119.6638 calculate D2E/DX2 analytically ! ! A22 A(3,8,10) 121.2089 calculate D2E/DX2 analytically ! ! A23 A(3,8,12) 118.9705 calculate D2E/DX2 analytically ! ! A24 A(10,8,12) 119.8196 calculate D2E/DX2 analytically ! ! A25 A(8,10,11) 119.6276 calculate D2E/DX2 analytically ! ! A26 A(8,10,13) 119.9918 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 120.3803 calculate D2E/DX2 analytically ! ! A28 A(7,11,10) 119.6185 calculate D2E/DX2 analytically ! ! A29 A(7,11,14) 120.0158 calculate D2E/DX2 analytically ! ! A30 A(10,11,14) 120.3657 calculate D2E/DX2 analytically ! ! A31 A(4,15,16) 91.9029 calculate D2E/DX2 analytically ! ! A32 A(4,15,17) 106.9839 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 105.9461 calculate D2E/DX2 analytically ! ! A34 A(1,16,15) 112.3267 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -132.5422 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 49.7319 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -14.7153 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,7) 167.5587 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) 109.2782 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,7) -68.4478 calculate D2E/DX2 analytically ! ! D7 D(2,1,16,15) 56.7232 calculate D2E/DX2 analytically ! ! D8 D(6,1,16,15) 177.839 calculate D2E/DX2 analytically ! ! D9 D(18,1,16,15) -67.1301 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 3.263 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -177.0997 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) -179.0305 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,8) 0.6067 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,5) -2.1633 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,11) 177.8308 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,5) -179.9549 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,11) 0.0392 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) -150.3956 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,15) -30.0612 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,19) 86.6283 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,9) 29.9679 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,15) 150.3023 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,19) -93.0082 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,10) -0.938 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,12) 179.4254 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,10) 178.708 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,12) -0.9286 calculate D2E/DX2 analytically ! ! D28 D(3,4,15,16) 57.2143 calculate D2E/DX2 analytically ! ! D29 D(3,4,15,17) 164.5258 calculate D2E/DX2 analytically ! ! D30 D(9,4,15,16) 179.957 calculate D2E/DX2 analytically ! ! D31 D(9,4,15,17) -72.7314 calculate D2E/DX2 analytically ! ! D32 D(19,4,15,16) -64.9889 calculate D2E/DX2 analytically ! ! D33 D(19,4,15,17) 42.3227 calculate D2E/DX2 analytically ! ! D34 D(2,7,11,10) -0.3746 calculate D2E/DX2 analytically ! ! D35 D(2,7,11,14) 179.6213 calculate D2E/DX2 analytically ! ! D36 D(5,7,11,10) 179.6195 calculate D2E/DX2 analytically ! ! D37 D(5,7,11,14) -0.3845 calculate D2E/DX2 analytically ! ! D38 D(3,8,10,11) 0.6083 calculate D2E/DX2 analytically ! ! D39 D(3,8,10,13) -179.5957 calculate D2E/DX2 analytically ! ! D40 D(12,8,10,11) -179.7582 calculate D2E/DX2 analytically ! ! D41 D(12,8,10,13) 0.0378 calculate D2E/DX2 analytically ! ! D42 D(8,10,11,7) 0.0533 calculate D2E/DX2 analytically ! ! D43 D(8,10,11,14) -179.9427 calculate D2E/DX2 analytically ! ! D44 D(13,10,11,7) -179.7419 calculate D2E/DX2 analytically ! ! D45 D(13,10,11,14) 0.2621 calculate D2E/DX2 analytically ! ! D46 D(4,15,16,1) -73.0308 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,1) 178.7018 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.753069 0.744131 0.050601 2 6 0 1.821994 2.116624 -0.598285 3 6 0 1.213580 3.246628 -0.025083 4 6 0 0.512392 3.177829 1.314351 5 1 0 2.944916 1.363320 -2.272724 6 1 0 2.744441 0.280336 0.076289 7 6 0 2.475243 2.239987 -1.830661 8 6 0 1.265410 4.469028 -0.709932 9 1 0 -0.303864 3.904932 1.383246 10 6 0 1.922736 4.584069 -1.931686 11 6 0 2.532583 3.461557 -2.495939 12 1 0 0.786033 5.340282 -0.269581 13 1 0 1.956293 5.542415 -2.442149 14 1 0 3.049595 3.537936 -3.448403 15 16 0 -0.201253 1.510648 1.606700 16 8 0 1.323709 0.761755 1.415247 17 8 0 -0.519844 1.423024 3.054042 18 1 0 1.098532 0.085585 -0.541425 19 1 0 1.188125 3.330006 2.164639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519717 0.000000 3 C 2.561106 1.405573 0.000000 4 C 3.009855 2.549390 1.513434 0.000000 5 H 2.683604 2.152246 3.405328 4.698587 0.000000 6 H 1.094799 2.162849 3.339565 3.861386 2.594399 7 C 2.509634 1.400251 2.421823 3.824059 1.088373 8 C 3.832894 2.419928 1.402129 2.516337 3.861150 9 H 3.999697 3.412299 2.172417 1.095308 5.511849 10 C 4.324739 2.806491 2.434499 3.808325 3.396230 11 C 3.804853 2.432050 2.809108 4.322035 2.149986 12 H 4.707683 3.401945 2.150806 2.694425 4.948695 13 H 5.410973 3.892802 3.415328 4.667699 4.297780 14 H 4.661475 3.413253 3.895501 5.408410 2.474294 15 S 2.613115 3.053310 2.770938 1.836913 4.997001 16 O 1.430706 2.477553 2.874242 2.550652 4.073244 17 O 3.827229 4.393720 3.976342 2.677942 6.354727 18 H 1.101180 2.156792 3.205002 3.653688 2.835337 19 H 3.387487 3.083478 2.191457 1.096705 5.161817 6 7 8 9 10 6 H 0.000000 7 C 2.747573 0.000000 8 C 4.511188 2.772788 0.000000 9 H 4.913043 4.563406 2.676233 0.000000 10 C 4.819677 2.410434 1.392119 4.050648 0.000000 11 C 4.096511 1.392162 2.410507 4.825981 1.396542 12 H 5.436731 3.860341 1.087564 2.445393 2.150940 13 H 5.886695 3.398420 2.151756 4.735326 1.086336 14 H 4.809213 2.152125 3.398451 5.892809 2.159776 15 S 3.540190 4.417128 4.033596 2.406876 5.145622 16 O 2.010734 3.747948 4.273599 3.539714 5.115748 17 O 4.563803 5.787771 5.160695 2.999678 6.388731 18 H 1.768760 2.863374 4.389854 4.500943 4.780010 19 H 4.010463 4.336731 3.092976 1.779648 4.346516 11 12 13 14 15 11 C 0.000000 12 H 3.396574 0.000000 13 H 2.159855 2.475968 0.000000 14 H 1.086426 4.298496 2.495153 0.000000 15 S 5.302033 4.377359 6.107645 6.342868 0.000000 16 O 4.903843 4.908223 6.175303 5.860115 1.709680 17 O 6.653962 5.300632 7.301284 7.713334 1.484579 18 H 4.156178 5.270997 5.841704 4.916899 2.886987 19 H 4.852407 3.182501 5.167913 5.917308 2.356212 16 17 18 19 16 O 0.000000 17 O 2.553745 0.000000 18 H 2.082421 4.163564 0.000000 19 H 2.678784 2.710125 4.225764 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.328955 1.731537 0.060715 2 6 0 -0.824536 0.742095 0.058620 3 6 0 -0.619815 -0.645923 0.143061 4 6 0 0.763259 -1.235978 0.314595 5 1 0 -2.283113 2.311533 -0.145293 6 1 0 0.135011 2.547281 0.764655 7 6 0 -2.127355 1.236381 -0.079381 8 6 0 -1.727254 -1.503104 0.073887 9 1 0 0.839506 -2.230457 -0.138062 10 6 0 -3.019728 -1.002670 -0.056776 11 6 0 -3.221363 0.377112 -0.133413 12 1 0 -1.566300 -2.577234 0.129882 13 1 0 -3.864120 -1.684646 -0.101906 14 1 0 -4.224954 0.780712 -0.234578 15 16 0 2.041944 -0.170972 -0.463208 16 8 0 1.577679 1.175294 0.482852 17 8 0 3.355706 -0.610763 0.070260 18 1 0 0.435613 2.180146 -0.939271 19 1 0 1.077193 -1.304719 1.363157 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4797410 0.6678586 0.5443022 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 697.6717282768 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.10D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Tutorial\XylylenePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=151356049. 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(RB3LYP) = -858.244733979 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0066 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 185 NOA= 44 NOB= 44 NVA= 141 NVB= 141 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. Keep R1 ints in memory in canonical form, NReq=151239617. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.03D-14 1.67D-09 XBig12= 1.52D+02 6.03D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.67D-09 XBig12= 2.58D+01 9.17D-01. 57 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 3.38D-01 9.53D-02. 57 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 3.15D-03 7.14D-03. 57 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 6.78D-06 2.56D-04. 48 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 7.24D-09 8.31D-06. 5 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 5.06D-12 2.46D-07. 3 vectors produced by pass 7 Test12= 1.03D-14 1.67D-09 XBig12= 3.93D-15 5.86D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-15 Solved reduced A of dimension 341 with 60 vectors. Isotropic polarizability for W= 0.000000 99.95 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) (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) (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) (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) (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) (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 -- -89.02579 -19.17856 -19.13311 -10.25858 -10.22214 Alpha occ. eigenvalues -- -10.21990 -10.21470 -10.20509 -10.20507 -10.20421 Alpha occ. eigenvalues -- -10.20317 -8.06789 -6.03324 -6.03068 -6.02501 Alpha occ. eigenvalues -- -1.07127 -1.00639 -0.87478 -0.80185 -0.78115 Alpha occ. eigenvalues -- -0.74182 -0.68200 -0.64729 -0.61804 -0.57428 Alpha occ. eigenvalues -- -0.52873 -0.50401 -0.48465 -0.48243 -0.46816 Alpha occ. eigenvalues -- -0.44360 -0.43421 -0.42925 -0.42296 -0.39884 Alpha occ. eigenvalues -- -0.38227 -0.36458 -0.35770 -0.34928 -0.30262 Alpha occ. eigenvalues -- -0.29808 -0.26385 -0.25537 -0.24048 Alpha virt. eigenvalues -- -0.02124 -0.01993 0.00111 0.04310 0.08421 Alpha virt. eigenvalues -- 0.09102 0.10739 0.11356 0.11944 0.13910 Alpha virt. eigenvalues -- 0.14552 0.16322 0.17064 0.18750 0.19740 Alpha virt. eigenvalues -- 0.23548 0.24399 0.29401 0.30449 0.31004 Alpha virt. eigenvalues -- 0.32917 0.34340 0.36742 0.41332 0.44984 Alpha virt. eigenvalues -- 0.47901 0.49201 0.50044 0.51084 0.51906 Alpha virt. eigenvalues -- 0.54275 0.55181 0.56335 0.58596 0.59207 Alpha virt. eigenvalues -- 0.59928 0.60233 0.60752 0.62148 0.64398 Alpha virt. eigenvalues -- 0.66607 0.67979 0.69043 0.70084 0.75255 Alpha virt. eigenvalues -- 0.78301 0.80500 0.81790 0.82477 0.83179 Alpha virt. eigenvalues -- 0.83918 0.84715 0.86329 0.86899 0.89678 Alpha virt. eigenvalues -- 0.90660 0.91302 0.93879 0.95760 0.96162 Alpha virt. eigenvalues -- 0.98596 1.03393 1.04447 1.05459 1.08427 Alpha virt. eigenvalues -- 1.09684 1.11458 1.12952 1.16570 1.17650 Alpha virt. eigenvalues -- 1.19416 1.22200 1.24237 1.26183 1.29904 Alpha virt. eigenvalues -- 1.36195 1.42062 1.42919 1.43849 1.46937 Alpha virt. eigenvalues -- 1.47536 1.49404 1.56914 1.60989 1.63819 Alpha virt. eigenvalues -- 1.70664 1.75992 1.76671 1.78223 1.81812 Alpha virt. eigenvalues -- 1.83485 1.84476 1.85658 1.88865 1.89229 Alpha virt. eigenvalues -- 1.91118 1.91560 1.95835 1.99298 2.02465 Alpha virt. eigenvalues -- 2.03224 2.04601 2.08793 2.09566 2.13241 Alpha virt. eigenvalues -- 2.15697 2.17646 2.20676 2.21671 2.25929 Alpha virt. eigenvalues -- 2.26088 2.27580 2.30462 2.33919 2.37216 Alpha virt. eigenvalues -- 2.39400 2.45539 2.51114 2.59785 2.62688 Alpha virt. eigenvalues -- 2.64506 2.72135 2.72645 2.75538 2.77221 Alpha virt. eigenvalues -- 2.79947 2.89139 2.93450 3.09273 3.39340 Alpha virt. eigenvalues -- 3.71522 3.95660 4.02665 4.07996 4.10520 Alpha virt. eigenvalues -- 4.12899 4.24039 4.26873 4.38073 4.40869 Alpha virt. eigenvalues -- 4.71339 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.004472 0.298758 -0.041908 -0.030899 -0.006557 0.372274 2 C 0.298758 4.897210 0.549998 -0.061410 -0.052659 -0.039493 3 C -0.041908 0.549998 4.841252 0.193309 0.004357 0.001364 4 C -0.030899 -0.061410 0.193309 5.900750 -0.000134 -0.000286 5 H -0.006557 -0.052659 0.004357 -0.000134 0.599992 0.003196 6 H 0.372274 -0.039493 0.001364 -0.000286 0.003196 0.556488 7 C -0.062706 0.456928 -0.019313 0.013157 0.361116 -0.001306 8 C 0.008574 -0.023721 0.516289 -0.054113 0.000682 -0.000080 9 H 0.000089 0.004345 -0.029075 0.333453 0.000003 0.000007 10 C 0.000060 -0.043136 -0.023096 0.006782 0.004686 0.000012 11 C 0.005109 -0.011532 -0.041618 -0.000459 -0.041814 0.000025 12 H -0.000159 0.005488 -0.042214 -0.009199 0.000020 0.000003 13 H 0.000008 0.000936 0.003925 -0.000170 -0.000190 0.000000 14 H -0.000142 0.003654 0.000887 0.000008 -0.005368 -0.000001 15 S 0.001128 -0.011243 0.016709 -0.006682 -0.000031 0.001171 16 O 0.210215 -0.017347 -0.017808 -0.001955 0.000063 -0.031312 17 O 0.000969 0.000039 0.002326 -0.043174 0.000000 -0.000058 18 H 0.350778 -0.043827 -0.004075 -0.000212 0.001584 -0.040970 19 H 0.001148 -0.001877 -0.014659 0.319654 0.000000 0.000018 7 8 9 10 11 12 1 C -0.062706 0.008574 0.000089 0.000060 0.005109 -0.000159 2 C 0.456928 -0.023721 0.004345 -0.043136 -0.011532 0.005488 3 C -0.019313 0.516289 -0.029075 -0.023096 -0.041618 -0.042214 4 C 0.013157 -0.054113 0.333453 0.006782 -0.000459 -0.009199 5 H 0.361116 0.000682 0.000003 0.004686 -0.041814 0.000020 6 H -0.001306 -0.000080 0.000007 0.000012 0.000025 0.000003 7 C 5.024102 -0.060145 -0.000060 -0.025867 0.523022 0.000732 8 C -0.060145 4.973291 -0.006138 0.534163 -0.025857 0.352446 9 H -0.000060 -0.006138 0.544453 0.000118 0.000000 0.005585 10 C -0.025867 0.534163 0.000118 4.856544 0.541043 -0.042241 11 C 0.523022 -0.025857 0.000000 0.541043 4.858025 0.004506 12 H 0.000732 0.352446 0.005585 -0.042241 0.004506 0.596655 13 H 0.004465 -0.039505 -0.000010 0.358112 -0.041286 -0.005474 14 H -0.039690 0.004458 0.000000 -0.041222 0.358657 -0.000184 15 S -0.002300 -0.000445 -0.017917 -0.000264 0.000094 0.000307 16 O 0.003033 0.000085 0.002716 0.000003 -0.000061 0.000005 17 O 0.000000 -0.000024 0.000970 0.000000 0.000000 0.000001 18 H 0.000799 -0.000306 0.000087 0.000061 -0.000255 0.000002 19 H -0.000293 -0.003457 -0.022813 -0.000157 0.000052 0.000422 13 14 15 16 17 18 1 C 0.000008 -0.000142 0.001128 0.210215 0.000969 0.350778 2 C 0.000936 0.003654 -0.011243 -0.017347 0.000039 -0.043827 3 C 0.003925 0.000887 0.016709 -0.017808 0.002326 -0.004075 4 C -0.000170 0.000008 -0.006682 -0.001955 -0.043174 -0.000212 5 H -0.000190 -0.005368 -0.000031 0.000063 0.000000 0.001584 6 H 0.000000 -0.000001 0.001171 -0.031312 -0.000058 -0.040970 7 C 0.004465 -0.039690 -0.002300 0.003033 0.000000 0.000799 8 C -0.039505 0.004458 -0.000445 0.000085 -0.000024 -0.000306 9 H -0.000010 0.000000 -0.017917 0.002716 0.000970 0.000087 10 C 0.358112 -0.041222 -0.000264 0.000003 0.000000 0.000061 11 C -0.041286 0.358657 0.000094 -0.000061 0.000000 -0.000255 12 H -0.005474 -0.000184 0.000307 0.000005 0.000001 0.000002 13 H 0.586938 -0.005079 -0.000001 0.000000 0.000000 0.000000 14 H -0.005079 0.586336 0.000001 0.000000 0.000000 0.000003 15 S -0.000001 0.000001 14.763734 -0.016386 0.370214 0.002604 16 O 0.000000 0.000000 -0.016386 8.494059 -0.030750 -0.037815 17 O 0.000000 0.000000 0.370214 -0.030750 8.251340 -0.000065 18 H 0.000000 0.000003 0.002604 -0.037815 -0.000065 0.607628 19 H 0.000001 0.000000 -0.006766 -0.002100 0.003338 0.000034 19 1 C 0.001148 2 C -0.001877 3 C -0.014659 4 C 0.319654 5 H 0.000000 6 H 0.000018 7 C -0.000293 8 C -0.003457 9 H -0.022813 10 C -0.000157 11 C 0.000052 12 H 0.000422 13 H 0.000001 14 H 0.000000 15 S -0.006766 16 O -0.002100 17 O 0.003338 18 H 0.000034 19 H 0.507687 Mulliken charges: 1 1 C -0.111211 2 C 0.088889 3 C 0.103350 4 C -0.558421 5 H 0.131054 6 H 0.178948 7 C -0.175675 8 C -0.176196 9 H 0.184188 10 C -0.125601 11 C -0.127649 12 H 0.133300 13 H 0.137329 14 H 0.137681 15 S 0.906072 16 O -0.554647 17 O -0.555124 18 H 0.163945 19 H 0.219768 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.231682 2 C 0.088889 3 C 0.103350 4 C -0.154465 7 C -0.044622 8 C -0.042896 10 C 0.011729 11 C 0.010032 15 S 0.906072 16 O -0.554647 17 O -0.555124 APT charges: 1 1 C 0.515927 2 C -0.048323 3 C 0.005576 4 C -0.045113 5 H 0.017818 6 H -0.032464 7 C -0.022479 8 C -0.024029 9 H -0.004257 10 C -0.025238 11 C -0.011697 12 H 0.021137 13 H 0.017670 14 H 0.018260 15 S 1.159651 16 O -0.758610 17 O -0.696889 18 H -0.069766 19 H -0.017176 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.413697 2 C -0.048323 3 C 0.005576 4 C -0.066545 7 C -0.004661 8 C -0.002892 10 C -0.007568 11 C 0.006564 15 S 1.159651 16 O -0.758610 17 O -0.696889 Electronic spatial extent (au): = 1987.8720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6397 Y= 0.0785 Z= -0.8680 Tot= 4.7208 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.9381 YY= -62.0781 ZZ= -71.6818 XY= 0.3768 XZ= -1.8829 YZ= -0.8856 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3721 YY= 9.4879 ZZ= -0.1158 XY= 0.3768 XZ= -1.8829 YZ= -0.8856 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -60.4779 YYY= 2.7516 ZZZ= 2.5548 XYY= -1.2826 XXY= 6.8446 XXZ= -8.2332 XZZ= 15.6243 YZZ= 0.7815 YYZ= -0.4671 XYZ= -1.0506 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1968.9099 YYYY= -539.2678 ZZZZ= -114.8666 XXXY= 38.6515 XXXZ= -2.5175 YYYX= -3.4549 YYYZ= 5.3191 ZZZX= 1.5520 ZZZY= 0.9121 XXYY= -397.9731 XXZZ= -349.1509 YYZZ= -116.9966 XXYZ= -2.9621 YYXZ= -2.5084 ZZXY= -4.1595 N-N= 6.976717282768D+02 E-N=-3.411850628296D+03 KE= 8.525858796936D+02 Exact polarizability: 138.476 -2.771 109.576 2.660 -2.058 51.802 Approx polarizability: 210.709 -7.385 189.128 7.897 -1.859 82.965 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.4733 -0.0027 -0.0011 0.0027 1.9950 6.9203 Low frequencies --- 65.0830 137.7296 201.7590 Diagonal vibrational polarizability: 13.1233133 8.1744549 31.7198632 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 -- 65.0819 137.7296 201.7589 Red. masses -- 4.3933 4.4205 3.0408 Frc consts -- 0.0110 0.0494 0.0729 IR Inten -- 3.8752 0.4380 0.2932 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.19 -0.03 0.03 -0.05 -0.05 0.05 0.20 2 6 0.02 0.00 0.09 -0.02 0.02 0.11 -0.01 0.00 0.01 3 6 0.01 0.01 0.16 0.00 0.02 0.01 -0.01 0.01 0.00 4 6 0.01 0.03 0.23 -0.01 0.06 0.16 -0.01 0.01 -0.11 5 1 0.03 -0.01 -0.15 -0.07 0.01 0.37 -0.02 -0.02 -0.13 6 1 0.03 -0.10 0.36 0.07 0.05 -0.06 -0.02 -0.24 0.54 7 6 0.03 -0.01 -0.09 -0.04 0.01 0.23 -0.01 -0.01 -0.07 8 6 0.02 0.00 0.06 0.03 -0.01 -0.19 -0.01 0.00 0.07 9 1 0.00 -0.04 0.40 0.02 -0.03 0.37 -0.03 0.03 -0.17 10 6 0.04 -0.01 -0.12 0.02 -0.02 -0.18 -0.01 -0.01 0.07 11 6 0.04 -0.02 -0.19 -0.02 -0.01 0.10 -0.01 -0.02 -0.05 12 1 0.03 0.00 0.10 0.06 -0.01 -0.34 0.00 0.00 0.10 13 1 0.05 -0.02 -0.20 0.04 -0.04 -0.35 -0.02 -0.01 0.14 14 1 0.05 -0.02 -0.34 -0.03 -0.02 0.18 0.00 -0.02 -0.10 15 16 -0.10 -0.03 -0.03 0.01 -0.09 -0.01 0.05 -0.02 -0.07 16 8 0.05 0.00 0.00 0.06 0.09 -0.23 0.07 0.05 -0.16 17 8 0.00 0.01 -0.24 -0.01 0.00 0.11 -0.05 -0.03 0.17 18 1 -0.09 0.21 0.27 -0.20 -0.01 -0.09 -0.24 0.45 0.36 19 1 0.07 0.23 0.23 -0.04 0.29 0.18 0.06 -0.06 -0.13 4 5 6 A A A Frequencies -- 240.4655 256.0416 313.7982 Red. masses -- 8.1721 3.0709 7.0068 Frc consts -- 0.2784 0.1186 0.4065 IR Inten -- 3.8847 6.5828 2.3491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 0.05 0.00 -0.05 -0.07 0.00 0.06 0.02 2 6 0.03 -0.12 -0.03 -0.01 -0.03 0.19 -0.13 0.23 0.05 3 6 -0.03 -0.14 -0.02 -0.02 -0.03 0.18 0.03 0.24 0.04 4 6 -0.01 -0.19 0.06 0.01 -0.06 -0.11 -0.01 0.05 -0.04 5 1 0.23 0.04 -0.01 0.04 0.01 0.12 -0.36 0.05 0.03 6 1 -0.03 -0.23 0.19 0.06 0.14 -0.27 0.20 0.12 0.01 7 6 0.09 0.02 -0.02 0.01 0.00 0.12 -0.21 0.07 0.03 8 6 -0.15 -0.01 -0.03 -0.05 0.00 0.15 0.13 0.14 0.07 9 1 -0.02 -0.20 0.09 -0.06 0.05 -0.37 -0.29 0.00 0.02 10 6 -0.11 0.14 0.02 -0.02 0.02 -0.11 0.08 -0.06 -0.02 11 6 -0.01 0.16 0.03 0.01 0.02 -0.15 -0.10 -0.09 -0.06 12 1 -0.29 -0.03 -0.04 -0.08 -0.01 0.18 0.27 0.16 0.10 13 1 -0.17 0.22 0.05 -0.01 0.03 -0.29 0.18 -0.18 -0.06 14 1 0.03 0.25 0.07 0.04 0.03 -0.38 -0.15 -0.23 -0.14 15 16 0.01 -0.10 -0.01 0.02 0.04 -0.03 0.09 -0.15 -0.07 16 8 -0.03 -0.13 -0.09 0.01 0.02 -0.04 -0.16 -0.28 0.06 17 8 0.19 0.51 0.03 -0.01 0.02 0.04 0.14 0.09 0.02 18 1 -0.09 0.05 0.12 -0.06 -0.30 -0.20 0.12 0.03 0.01 19 1 -0.08 -0.15 0.09 0.15 -0.33 -0.17 0.03 0.05 -0.06 7 8 9 A A A Frequencies -- 328.8661 408.4597 444.4973 Red. masses -- 7.5097 3.4675 2.9224 Frc consts -- 0.4785 0.3409 0.3402 IR Inten -- 2.0429 16.3719 7.7336 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.12 -0.04 0.02 0.10 0.00 0.00 -0.04 0.01 2 6 0.14 0.07 -0.02 -0.01 0.07 0.01 -0.03 0.01 0.20 3 6 0.13 0.06 0.02 -0.02 0.06 0.01 -0.01 0.01 0.17 4 6 0.00 -0.15 -0.08 -0.08 -0.13 -0.04 0.01 0.00 0.00 5 1 0.10 0.02 0.01 -0.13 -0.03 -0.09 0.04 -0.02 -0.57 6 1 0.06 0.11 -0.03 0.04 0.07 0.04 0.11 0.13 -0.16 7 6 0.14 0.02 0.01 -0.06 -0.02 -0.04 0.01 0.00 -0.20 8 6 0.20 0.02 -0.01 0.00 0.03 -0.04 0.02 0.00 -0.20 9 1 -0.13 -0.03 -0.36 -0.18 0.07 -0.49 -0.07 0.03 -0.06 10 6 0.21 -0.02 0.00 -0.03 -0.05 0.02 -0.01 0.01 0.10 11 6 0.19 -0.02 0.04 -0.05 -0.05 0.01 -0.02 0.01 0.07 12 1 0.27 0.03 -0.04 0.06 0.04 -0.09 0.05 -0.01 -0.55 13 1 0.22 -0.03 -0.02 0.00 -0.09 0.03 0.00 0.01 0.12 14 1 0.17 -0.06 0.07 -0.05 -0.07 0.01 -0.02 0.00 0.07 15 16 -0.26 -0.07 0.00 -0.01 -0.07 0.14 0.01 0.02 -0.03 16 8 -0.08 -0.05 -0.03 0.10 0.15 -0.07 0.00 -0.02 0.00 17 8 -0.25 0.14 0.12 0.13 0.01 -0.13 -0.02 0.00 0.03 18 1 0.09 0.12 -0.04 -0.04 0.12 0.01 -0.06 -0.26 -0.10 19 1 0.05 -0.45 -0.11 -0.22 -0.67 -0.03 0.16 -0.07 -0.04 10 11 12 A A A Frequencies -- 455.3505 505.5718 604.0093 Red. masses -- 5.7168 3.6885 5.7094 Frc consts -- 0.6984 0.5555 1.2272 IR Inten -- 2.0379 3.1054 7.8751 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 -0.04 0.01 0.07 0.01 -0.02 -0.08 -0.21 0.01 2 6 0.04 0.08 0.04 0.03 0.00 -0.20 -0.13 -0.01 -0.02 3 6 -0.14 0.05 -0.09 -0.03 0.02 0.24 -0.17 0.02 0.01 4 6 -0.16 0.11 -0.02 0.00 -0.01 0.02 -0.20 0.16 -0.05 5 1 -0.18 -0.07 0.03 -0.04 -0.04 -0.10 0.00 0.24 -0.09 6 1 0.38 0.10 -0.14 0.00 -0.15 0.15 -0.04 -0.26 0.08 7 6 -0.02 -0.04 0.02 -0.01 -0.04 -0.09 0.01 0.25 -0.05 8 6 -0.08 -0.05 0.00 -0.04 0.02 0.08 0.07 -0.22 0.05 9 1 -0.13 0.05 0.12 -0.11 0.05 -0.14 -0.25 0.21 -0.17 10 6 -0.11 -0.14 0.04 -0.04 -0.03 -0.22 0.21 -0.01 -0.03 11 6 0.00 -0.13 -0.05 -0.06 -0.01 0.22 0.22 0.03 0.07 12 1 0.04 -0.03 0.05 -0.03 0.02 0.03 0.14 -0.21 0.04 13 1 -0.13 -0.13 0.10 0.00 -0.06 -0.51 0.07 0.17 -0.13 14 1 0.02 -0.10 -0.11 -0.07 0.03 0.48 0.14 -0.18 0.11 15 16 -0.05 0.03 -0.04 0.02 0.04 -0.03 0.01 0.03 0.07 16 8 0.30 -0.06 0.06 0.04 -0.04 0.02 0.01 -0.06 -0.09 17 8 -0.07 0.15 0.07 -0.02 0.00 0.02 0.05 0.01 -0.04 18 1 0.39 -0.22 -0.06 0.16 0.23 0.09 -0.14 -0.13 0.05 19 1 -0.21 0.25 0.00 0.21 -0.18 -0.06 -0.29 -0.04 -0.04 13 14 15 A A A Frequencies -- 614.1956 673.6202 717.5313 Red. masses -- 6.6410 7.0883 4.3356 Frc consts -- 1.4760 1.8951 1.3152 IR Inten -- 28.9223 60.0038 4.2423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.26 -0.02 0.03 0.09 -0.08 -0.03 -0.01 0.05 2 6 0.13 0.07 0.05 0.12 0.06 -0.01 0.05 0.00 0.23 3 6 -0.15 0.01 0.04 -0.02 0.04 0.07 0.04 0.03 -0.22 4 6 -0.21 -0.02 -0.02 -0.05 -0.01 0.05 0.04 0.13 -0.11 5 1 0.10 -0.05 -0.09 0.02 -0.11 0.03 0.13 -0.14 -0.41 6 1 -0.17 0.30 -0.08 0.32 -0.15 0.28 0.11 0.11 -0.07 7 6 0.20 -0.03 0.01 0.11 -0.09 0.10 0.09 -0.12 -0.14 8 6 -0.12 -0.13 0.01 -0.07 0.06 -0.08 -0.03 0.10 0.15 9 1 -0.28 -0.11 0.17 -0.05 0.01 0.02 0.19 0.09 0.03 10 6 -0.10 -0.12 -0.01 -0.14 -0.08 0.09 -0.05 -0.02 -0.17 11 6 0.25 -0.07 0.05 0.10 -0.07 -0.07 0.00 -0.01 0.17 12 1 0.01 -0.11 -0.07 0.05 0.07 -0.25 -0.01 0.11 0.34 13 1 -0.23 0.06 -0.11 -0.16 -0.05 0.05 -0.01 -0.06 -0.27 14 1 0.31 0.08 0.00 0.19 0.11 -0.25 0.06 0.13 0.17 15 16 0.09 -0.08 -0.11 0.02 0.18 0.13 -0.03 -0.03 0.06 16 8 -0.20 0.15 0.13 -0.14 -0.32 -0.26 -0.04 -0.04 -0.06 17 8 0.08 -0.01 0.01 0.02 -0.07 -0.05 0.02 0.00 -0.03 18 1 -0.04 0.22 -0.04 0.01 0.41 0.07 -0.16 -0.20 -0.05 19 1 -0.17 0.17 -0.02 -0.08 -0.04 0.06 -0.20 0.25 -0.03 16 17 18 A A A Frequencies -- 739.8825 755.9105 766.9321 Red. masses -- 3.7150 2.8902 1.4409 Frc consts -- 1.1982 0.9730 0.4993 IR Inten -- 13.7884 6.7831 35.3291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 -0.02 0.08 0.17 -0.02 -0.01 -0.03 -0.01 2 6 0.05 -0.06 -0.11 -0.05 0.06 0.02 0.00 -0.02 -0.03 3 6 -0.02 0.05 0.12 -0.02 -0.10 -0.04 0.02 0.01 -0.04 4 6 0.10 0.32 -0.10 0.19 0.00 -0.04 -0.09 -0.06 0.00 5 1 0.11 -0.09 -0.01 -0.10 0.12 -0.33 0.06 -0.04 -0.37 6 1 -0.19 -0.19 0.06 0.18 0.14 0.04 -0.07 -0.08 0.03 7 6 0.06 -0.09 0.09 -0.07 0.14 0.01 -0.01 -0.03 0.05 8 6 -0.03 0.04 -0.04 -0.06 -0.20 0.05 0.03 0.05 0.05 9 1 0.11 0.41 -0.32 0.40 -0.02 0.03 -0.11 -0.13 0.14 10 6 -0.08 -0.01 0.09 -0.02 -0.01 0.02 0.04 0.02 0.06 11 6 0.02 0.00 -0.04 -0.01 0.02 0.05 -0.03 0.01 0.06 12 1 0.04 0.03 -0.43 -0.13 -0.23 -0.21 0.07 0.04 -0.34 13 1 -0.05 -0.03 -0.22 -0.10 0.11 -0.37 0.14 -0.06 -0.54 14 1 0.09 0.11 -0.33 -0.03 -0.10 -0.33 0.02 -0.03 -0.53 15 16 -0.04 -0.11 0.04 -0.03 -0.02 0.03 0.01 0.02 -0.01 16 8 -0.02 0.03 0.04 0.00 -0.04 -0.01 0.02 0.02 0.01 17 8 0.03 0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 -0.01 0.07 0.04 0.13 0.21 0.00 0.00 0.03 0.02 19 1 0.14 0.01 -0.13 0.17 0.10 -0.03 -0.16 0.08 0.04 19 20 21 A A A Frequencies -- 866.9877 879.3730 919.5300 Red. masses -- 4.2245 1.3275 1.8247 Frc consts -- 1.8709 0.6048 0.9090 IR Inten -- 3.8845 0.9320 11.4444 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.18 -0.05 -0.01 -0.01 0.02 0.03 0.03 0.03 2 6 0.03 -0.08 0.04 0.00 0.01 0.01 0.01 -0.01 0.02 3 6 -0.02 -0.09 0.08 0.00 0.01 0.00 0.01 -0.01 -0.09 4 6 -0.17 0.10 -0.13 0.01 -0.03 -0.04 -0.01 0.08 0.17 5 1 0.21 -0.14 0.16 -0.08 0.05 0.58 0.03 -0.02 0.33 6 1 0.13 0.10 0.06 0.02 0.05 -0.04 0.08 0.12 -0.05 7 6 0.00 -0.18 -0.01 0.01 0.02 -0.09 0.01 -0.05 -0.06 8 6 0.07 -0.13 0.03 -0.01 0.02 0.09 0.00 -0.06 0.01 9 1 -0.13 -0.03 0.16 0.06 -0.10 0.13 -0.08 0.33 -0.42 10 6 0.19 0.16 -0.01 -0.02 -0.01 0.05 0.02 0.03 0.05 11 6 -0.20 0.08 -0.06 0.03 -0.01 -0.05 -0.04 0.03 0.02 12 1 -0.12 -0.16 -0.15 0.07 0.00 -0.57 -0.05 -0.07 0.04 13 1 0.25 0.07 0.16 0.01 -0.02 -0.34 0.04 0.02 -0.35 14 1 -0.25 0.01 0.25 0.00 0.01 0.34 -0.03 0.03 -0.11 15 16 0.00 -0.01 0.04 0.00 0.00 0.01 0.02 0.01 -0.05 16 8 -0.01 -0.04 -0.01 0.01 0.00 -0.01 -0.04 -0.02 -0.01 17 8 0.04 0.01 -0.02 0.00 0.00 0.00 -0.02 -0.01 0.01 18 1 0.11 0.26 -0.01 -0.03 -0.09 -0.02 0.01 -0.07 -0.02 19 1 -0.23 0.35 -0.10 -0.01 0.14 -0.02 -0.10 -0.56 0.15 22 23 24 A A A Frequencies -- 953.1400 990.0874 1030.4114 Red. masses -- 1.4131 1.2707 2.0386 Frc consts -- 0.7564 0.7339 1.2753 IR Inten -- 4.4696 0.0438 16.0051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.00 0.00 0.00 -0.12 0.09 0.17 2 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.00 -0.14 3 6 -0.01 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.02 4 6 -0.01 -0.01 -0.06 0.00 0.00 0.01 0.00 0.01 -0.01 5 1 -0.05 0.02 0.49 -0.03 0.02 0.35 -0.01 -0.07 -0.20 6 1 0.02 0.06 -0.03 0.00 0.01 -0.01 0.11 0.59 -0.35 7 6 0.01 -0.01 -0.08 0.00 0.00 -0.05 0.00 -0.05 0.05 8 6 0.01 0.00 -0.11 0.00 0.00 0.06 -0.01 -0.01 0.01 9 1 -0.01 -0.10 0.13 0.00 0.01 0.00 -0.05 0.00 0.01 10 6 0.00 0.01 0.06 0.01 0.00 -0.10 0.01 0.03 -0.01 11 6 0.00 0.00 0.07 -0.01 0.01 0.09 0.04 -0.01 0.00 12 1 -0.05 0.03 0.58 0.03 -0.02 -0.38 -0.05 -0.02 -0.07 13 1 0.03 -0.01 -0.32 -0.05 0.02 0.59 -0.04 0.10 0.03 14 1 0.04 -0.02 -0.43 0.05 -0.02 -0.59 0.06 0.04 0.00 15 16 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 16 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.06 -0.06 -0.04 17 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 18 1 -0.02 -0.06 -0.02 0.01 -0.01 0.00 -0.06 -0.58 -0.12 19 1 0.09 0.19 -0.08 -0.01 -0.02 0.01 0.07 0.01 -0.03 25 26 27 A A A Frequencies -- 1045.6828 1076.6165 1131.3603 Red. masses -- 5.5708 2.4305 1.9554 Frc consts -- 3.5890 1.6599 1.4746 IR Inten -- 93.6146 8.1274 5.5648 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.18 0.24 0.10 -0.04 0.02 0.01 0.07 0.02 2 6 0.11 0.04 -0.10 -0.02 0.02 0.00 -0.01 -0.10 -0.01 3 6 -0.02 0.02 0.03 -0.05 -0.03 0.00 0.02 -0.12 0.04 4 6 -0.02 -0.03 -0.04 0.02 0.00 0.00 -0.04 0.04 -0.01 5 1 0.17 0.08 -0.12 -0.50 -0.17 -0.03 0.29 0.19 0.02 6 1 0.32 0.18 -0.15 0.09 -0.05 0.03 0.05 0.13 -0.04 7 6 0.01 0.06 0.03 -0.07 -0.10 0.00 0.02 0.14 0.00 8 6 0.04 -0.06 0.00 -0.10 0.10 -0.01 -0.04 0.14 -0.02 9 1 0.09 -0.09 0.10 0.20 0.02 -0.03 0.32 0.11 -0.09 10 6 -0.02 -0.06 0.00 0.12 0.16 0.00 0.00 -0.06 0.00 11 6 -0.14 0.05 -0.02 0.14 -0.12 0.02 0.00 -0.05 0.00 12 1 0.17 -0.05 0.02 -0.52 0.04 -0.04 -0.22 0.12 0.00 13 1 0.09 -0.21 0.04 0.01 0.31 -0.01 0.28 -0.41 0.05 14 1 -0.16 0.03 -0.03 0.04 -0.39 0.02 -0.14 -0.39 0.00 15 16 0.01 0.00 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 16 8 -0.27 0.16 -0.13 -0.06 0.04 -0.02 0.00 -0.02 0.00 17 8 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.13 -0.49 0.05 0.08 0.01 0.04 0.01 -0.02 -0.03 19 1 0.02 0.13 -0.04 -0.01 -0.01 0.01 -0.40 -0.02 0.09 28 29 30 A A A Frequencies -- 1159.9675 1173.1359 1197.6851 Red. masses -- 1.6044 2.8345 1.1053 Frc consts -- 1.2719 2.2984 0.9341 IR Inten -- 79.0144 99.5429 0.0387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.02 0.02 0.00 0.00 0.00 0.00 2 6 0.00 0.04 -0.01 0.00 -0.05 0.01 -0.01 -0.01 0.00 3 6 -0.02 0.02 0.07 0.10 -0.02 -0.03 0.00 0.00 0.00 4 6 0.04 -0.02 -0.03 0.01 0.05 -0.01 0.00 0.00 0.00 5 1 -0.15 -0.06 0.00 0.04 0.05 -0.01 0.34 0.05 0.03 6 1 -0.03 0.00 -0.01 0.02 0.03 0.00 0.02 0.00 0.01 7 6 -0.01 -0.04 0.00 -0.02 0.04 0.00 0.03 0.00 0.00 8 6 0.03 -0.03 -0.01 -0.03 0.00 0.00 0.03 0.01 0.00 9 1 0.47 -0.01 0.00 -0.79 -0.08 0.14 0.01 0.00 -0.01 10 6 -0.01 0.01 0.00 -0.02 -0.02 0.00 -0.04 0.04 -0.01 11 6 0.00 0.02 0.00 0.02 -0.02 0.00 -0.02 -0.05 0.00 12 1 0.19 0.00 0.06 -0.30 -0.05 -0.04 0.36 0.06 0.03 13 1 -0.10 0.12 0.00 -0.05 0.02 -0.01 -0.40 0.49 -0.05 14 1 0.07 0.20 -0.01 -0.05 -0.18 0.01 -0.22 -0.54 0.00 15 16 0.07 -0.02 0.01 0.11 -0.04 0.07 0.00 0.00 0.00 16 8 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 17 8 -0.13 0.04 -0.04 -0.22 0.07 -0.10 0.00 0.00 0.00 18 1 -0.02 -0.01 0.00 -0.02 0.01 -0.01 0.02 0.00 0.00 19 1 -0.75 -0.05 0.20 0.30 -0.02 -0.10 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1208.4476 1224.3455 1262.4873 Red. masses -- 2.3799 2.1442 1.7043 Frc consts -- 2.0477 1.8938 1.6005 IR Inten -- 2.3852 14.5014 2.6442 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.01 -0.07 -0.05 0.00 0.02 0.00 -0.01 2 6 -0.09 -0.11 0.00 0.21 0.09 0.01 -0.11 0.00 -0.01 3 6 0.20 -0.08 0.04 0.11 0.05 0.03 -0.07 0.09 0.00 4 6 -0.03 0.05 -0.04 0.04 0.02 -0.03 0.16 -0.01 -0.03 5 1 -0.36 -0.02 -0.02 -0.20 0.03 -0.02 0.57 0.02 0.05 6 1 0.20 0.05 0.02 -0.31 -0.05 -0.06 0.25 0.00 0.06 7 6 -0.09 0.03 -0.01 0.00 0.05 0.00 0.03 -0.05 0.01 8 6 0.06 0.01 0.00 -0.05 -0.08 -0.01 -0.03 -0.01 -0.01 9 1 -0.39 -0.02 0.08 -0.24 -0.05 0.09 -0.44 -0.16 0.20 10 6 -0.09 -0.02 -0.01 0.00 -0.01 0.00 0.03 -0.01 0.00 11 6 0.08 0.01 0.01 -0.07 0.00 0.00 0.02 -0.01 0.00 12 1 0.06 0.01 0.03 -0.48 -0.16 -0.02 -0.23 -0.04 0.00 13 1 -0.32 0.26 -0.03 -0.07 0.07 0.00 0.10 -0.09 0.01 14 1 0.21 0.33 0.00 -0.23 -0.38 0.00 0.04 0.01 0.00 15 16 -0.04 0.01 -0.02 -0.03 0.01 -0.02 -0.02 0.01 -0.01 16 8 -0.03 0.02 -0.01 0.02 -0.02 0.00 0.00 0.02 0.01 17 8 0.07 -0.02 0.03 0.04 -0.02 0.02 0.02 -0.01 0.02 18 1 0.14 0.03 0.02 -0.09 -0.08 -0.01 0.03 0.03 0.01 19 1 -0.44 -0.03 0.08 -0.44 -0.05 0.11 -0.42 -0.14 0.14 34 35 36 A A A Frequencies -- 1281.2094 1319.2710 1350.0002 Red. masses -- 1.1079 1.7479 3.4626 Frc consts -- 1.0715 1.7924 3.7181 IR Inten -- 1.2750 2.3214 0.8656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 0.04 0.05 0.00 0.07 0.05 0.01 2 6 0.03 0.02 -0.04 0.09 -0.13 0.01 0.02 -0.16 0.01 3 6 0.03 0.00 0.00 -0.11 0.00 -0.01 0.10 0.23 0.00 4 6 -0.02 0.00 0.00 0.10 0.01 -0.01 -0.07 -0.05 0.01 5 1 -0.03 0.00 -0.01 -0.43 -0.04 -0.04 0.48 0.05 0.03 6 1 0.68 -0.02 0.15 -0.11 0.02 -0.01 -0.21 0.01 -0.03 7 6 0.00 0.00 0.01 -0.04 0.01 0.00 -0.20 -0.05 -0.01 8 6 0.00 -0.01 0.00 -0.08 0.03 -0.01 -0.14 -0.02 -0.01 9 1 0.07 0.02 -0.03 -0.31 -0.09 0.13 0.46 0.06 -0.13 10 6 0.00 0.00 0.00 0.04 0.00 0.00 0.11 -0.15 0.02 11 6 -0.01 0.00 0.00 0.02 0.07 0.00 0.08 0.12 0.00 12 1 -0.06 -0.02 -0.01 0.63 0.14 0.05 -0.20 -0.03 -0.02 13 1 -0.02 0.02 0.00 0.12 -0.09 0.01 -0.23 0.27 -0.02 14 1 -0.02 -0.02 -0.01 -0.09 -0.18 0.00 0.04 0.02 0.00 15 16 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.05 0.00 -0.02 0.01 0.00 -0.02 0.00 17 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 18 1 -0.69 0.01 -0.11 -0.32 -0.04 -0.08 -0.19 -0.03 -0.06 19 1 0.03 0.02 -0.01 -0.10 -0.11 0.04 0.12 0.18 -0.03 37 38 39 A A A Frequencies -- 1403.3953 1471.9025 1496.6770 Red. masses -- 1.4136 1.1201 2.1865 Frc consts -- 1.6404 1.4297 2.8857 IR Inten -- 17.1221 2.6154 11.6245 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.04 -0.01 -0.01 0.00 0.00 0.05 0.02 0.00 2 6 0.05 -0.02 0.01 0.02 0.01 0.00 -0.13 0.03 -0.01 3 6 0.02 0.02 0.00 0.00 -0.01 0.00 0.12 0.07 0.01 4 6 -0.01 0.00 0.00 -0.04 0.07 -0.03 -0.05 0.01 -0.01 5 1 -0.09 -0.03 0.00 0.07 0.02 0.00 -0.12 -0.12 0.00 6 1 0.62 0.09 0.04 0.02 0.01 -0.01 -0.14 -0.11 0.09 7 6 -0.02 -0.02 0.00 -0.02 0.00 0.00 0.05 -0.08 0.01 8 6 -0.07 -0.01 -0.01 -0.01 0.01 0.00 -0.02 -0.09 0.00 9 1 0.03 0.01 -0.02 0.24 -0.22 0.61 0.18 -0.05 0.15 10 6 0.02 -0.02 0.00 0.02 -0.02 0.00 -0.13 0.08 -0.01 11 6 0.02 0.07 0.00 -0.01 -0.01 0.00 0.10 0.11 0.00 12 1 0.19 0.03 0.01 0.00 0.02 0.01 0.14 -0.09 0.02 13 1 0.07 -0.08 0.01 -0.05 0.08 -0.01 0.32 -0.49 0.05 14 1 -0.08 -0.18 0.00 0.03 0.08 0.00 -0.16 -0.56 0.01 15 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.66 0.12 0.15 0.02 0.01 0.01 -0.09 -0.13 -0.07 19 1 0.02 0.02 -0.01 0.13 -0.68 -0.11 0.02 -0.15 -0.04 40 41 42 A A A Frequencies -- 1512.2954 1542.2383 1637.6310 Red. masses -- 1.1137 2.2921 6.1226 Frc consts -- 1.5007 3.2121 9.6743 IR Inten -- 1.9425 15.4559 1.6663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 -0.01 0.00 0.01 0.00 -0.02 0.02 0.00 2 6 0.01 -0.02 0.00 -0.06 -0.14 0.00 0.10 -0.29 0.03 3 6 -0.02 0.01 0.00 -0.09 0.12 -0.01 0.02 0.30 -0.01 4 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 -0.03 0.00 5 1 -0.07 0.00 0.00 -0.54 -0.09 -0.04 0.02 0.17 -0.01 6 1 0.05 -0.42 0.54 0.10 0.15 -0.14 0.15 0.11 -0.05 7 6 0.02 0.01 0.00 0.15 0.02 0.01 -0.02 0.15 -0.01 8 6 0.02 0.01 0.00 0.16 0.03 0.01 0.03 -0.15 0.01 9 1 0.02 0.00 0.00 0.13 -0.04 0.08 0.19 -0.04 0.07 10 6 0.01 -0.02 0.00 -0.03 -0.10 0.00 -0.14 0.31 -0.02 11 6 -0.02 -0.01 0.00 -0.04 0.09 -0.01 -0.04 -0.34 0.01 12 1 -0.08 0.00 -0.01 -0.54 -0.08 -0.04 0.07 -0.15 0.01 13 1 -0.05 0.06 -0.01 -0.23 0.12 -0.02 0.33 -0.26 0.04 14 1 -0.01 0.03 0.00 -0.19 -0.22 -0.01 0.25 0.35 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.21 -0.62 -0.27 0.05 0.19 0.08 0.11 0.10 0.04 19 1 0.00 -0.01 0.00 0.05 -0.08 -0.02 0.04 -0.05 -0.02 43 44 45 A A A Frequencies -- 1664.1451 3008.6551 3062.7071 Red. masses -- 5.6826 1.0703 1.0583 Frc consts -- 9.2721 5.7085 5.8491 IR Inten -- 0.3499 41.5054 6.9023 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.01 -0.04 0.06 0.00 0.00 0.00 2 6 -0.22 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.20 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 0.04 5 1 -0.46 -0.04 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 -0.06 0.01 -0.04 -0.04 0.15 0.15 0.00 0.00 0.00 7 6 0.34 0.07 0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.33 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.07 0.00 0.00 0.00 0.00 0.00 -0.04 0.54 0.26 10 6 0.21 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.19 -0.12 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.42 0.09 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 -0.04 0.28 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.05 0.28 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 0.04 0.01 0.11 0.38 -0.89 0.00 0.00 0.00 19 1 -0.03 0.00 0.00 0.00 0.00 0.01 -0.22 0.03 -0.77 46 47 48 A A A Frequencies -- 3097.3894 3120.3765 3172.2455 Red. masses -- 1.0934 1.1062 1.0878 Frc consts -- 6.1807 6.3462 6.4494 IR Inten -- 14.1343 3.7713 10.8545 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.06 -0.07 0.00 0.00 0.00 5 1 0.00 -0.02 0.00 0.00 0.00 0.00 -0.14 0.92 -0.06 6 1 -0.17 0.72 0.64 0.00 0.00 0.00 0.00 0.02 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.08 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 0.00 0.00 0.00 -0.05 0.73 0.33 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 12 1 0.00 0.00 0.00 0.01 -0.02 0.00 -0.02 0.14 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.29 -0.12 0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.09 0.17 0.00 0.00 0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.17 -0.04 0.57 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3181.1704 3196.8099 3211.5970 Red. masses -- 1.0881 1.0913 1.0972 Frc consts -- 6.4878 6.5710 6.6680 IR Inten -- 3.1403 19.5616 23.0630 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.03 -0.21 0.01 0.03 -0.24 0.01 0.02 -0.16 0.01 6 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 8 6 0.01 -0.08 0.00 -0.01 0.03 0.00 0.01 -0.02 0.00 9 1 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.02 0.02 0.00 0.04 0.03 0.00 -0.05 -0.04 0.00 11 6 -0.01 0.00 0.00 -0.06 0.02 -0.01 -0.05 0.02 -0.01 12 1 -0.13 0.88 -0.05 0.06 -0.36 0.02 -0.04 0.22 -0.01 13 1 -0.31 -0.25 -0.02 -0.44 -0.35 -0.02 0.55 0.44 0.03 14 1 0.06 -0.02 0.01 0.64 -0.25 0.06 0.60 -0.24 0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 727.794242702.280593315.69706 X 0.99999 0.00001 0.00342 Y 0.00003 0.99992 -0.01298 Z -0.00342 0.01298 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11901 0.03205 0.02612 Rotational constants (GHZ): 2.47974 0.66786 0.54430 Zero-point vibrational energy 383275.6 (Joules/Mol) 91.60507 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.64 198.16 290.29 345.98 368.39 (Kelvin) 451.49 473.16 587.68 639.53 655.15 727.40 869.03 883.69 969.19 1032.37 1064.52 1087.59 1103.44 1247.40 1265.22 1323.00 1371.35 1424.51 1482.53 1504.50 1549.01 1627.77 1668.93 1687.88 1723.20 1738.68 1761.56 1816.44 1843.37 1898.13 1942.35 2019.17 2117.74 2153.38 2175.85 2218.93 2356.18 2394.33 4328.78 4406.55 4456.45 4489.52 4564.15 4576.99 4599.49 4620.77 Zero-point correction= 0.145982 (Hartree/Particle) Thermal correction to Energy= 0.155003 Thermal correction to Enthalpy= 0.155947 Thermal correction to Gibbs Free Energy= 0.111471 Sum of electronic and zero-point Energies= -858.098752 Sum of electronic and thermal Energies= -858.089731 Sum of electronic and thermal Enthalpies= -858.088787 Sum of electronic and thermal Free Energies= -858.133263 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.266 35.510 93.607 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.257 Vibrational 95.488 29.548 22.085 Vibration 1 0.597 1.971 4.297 Vibration 2 0.614 1.916 2.835 Vibration 3 0.639 1.837 2.117 Vibration 4 0.658 1.778 1.799 Vibration 5 0.666 1.753 1.689 Vibration 6 0.702 1.647 1.342 Vibration 7 0.712 1.618 1.266 Vibration 8 0.773 1.452 0.932 Vibration 9 0.804 1.373 0.813 Vibration 10 0.814 1.349 0.780 Vibration 11 0.861 1.238 0.644 Vibration 12 0.962 1.023 0.443 Vibration 13 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.533208D-51 -51.273103 -118.060683 Total V=0 0.747820D+16 15.873797 36.550768 Vib (Bot) 0.681365D-65 -65.166620 -150.051689 Vib (Bot) 1 0.317101D+01 0.501198 1.154051 Vib (Bot) 2 0.147724D+01 0.169450 0.390174 Vib (Bot) 3 0.987618D+00 -0.005411 -0.012459 Vib (Bot) 4 0.815249D+00 -0.088710 -0.204262 Vib (Bot) 5 0.760062D+00 -0.119151 -0.274355 Vib (Bot) 6 0.601260D+00 -0.220938 -0.508728 Vib (Bot) 7 0.568549D+00 -0.245232 -0.564668 Vib (Bot) 8 0.433643D+00 -0.362867 -0.835533 Vib (Bot) 9 0.387518D+00 -0.411708 -0.947993 Vib (Bot) 10 0.374965D+00 -0.426009 -0.980922 Vib (Bot) 11 0.323473D+00 -0.490163 -1.128641 Vib (Bot) 12 0.246194D+00 -0.608722 -1.401634 Vib (Bot) 13 0.239558D+00 -0.620588 -1.428958 Vib (V=0) 0.955607D+02 1.980279 4.559762 Vib (V=0) 1 0.371019D+01 0.569396 1.311083 Vib (V=0) 2 0.205956D+01 0.313775 0.722493 Vib (V=0) 3 0.160697D+01 0.206009 0.474352 Vib (V=0) 4 0.145636D+01 0.163270 0.375943 Vib (V=0) 5 0.140978D+01 0.149150 0.343432 Vib (V=0) 6 0.128199D+01 0.107886 0.248416 Vib (V=0) 7 0.125713D+01 0.099381 0.228832 Vib (V=0) 8 0.116185D+01 0.065150 0.150014 Vib (V=0) 9 0.113259D+01 0.054073 0.124507 Vib (V=0) 10 0.112498D+01 0.051144 0.117764 Vib (V=0) 11 0.109551D+01 0.039617 0.091222 Vib (V=0) 12 0.105733D+01 0.024209 0.055743 Vib (V=0) 13 0.105443D+01 0.023016 0.052997 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.914120D+06 5.961003 13.725717 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007370 -0.000001230 -0.000037739 2 6 0.000000564 0.000001734 0.000003101 3 6 -0.000005123 -0.000002870 0.000013289 4 6 0.000003947 0.000004827 -0.000010238 5 1 -0.000002212 0.000000402 -0.000001898 6 1 -0.000001436 0.000000596 0.000001436 7 6 -0.000001177 -0.000003688 -0.000000727 8 6 0.000001944 -0.000000298 -0.000000708 9 1 0.000001930 0.000001979 0.000003638 10 6 -0.000000513 -0.000001017 0.000000376 11 6 -0.000000153 0.000000813 -0.000001392 12 1 0.000000753 0.000000404 0.000001151 13 1 -0.000000718 0.000000267 0.000000013 14 1 -0.000002464 0.000000440 -0.000001527 15 16 0.000020483 -0.000012962 -0.000009302 16 8 -0.000022141 0.000008984 0.000026758 17 8 -0.000000197 -0.000001958 0.000007395 18 1 -0.000003335 0.000000940 0.000004328 19 1 0.000002479 0.000002638 0.000002045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037739 RMS 0.000008361 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022756 RMS 0.000003569 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 --- 0.00191 0.00591 0.01475 0.01635 0.01710 Eigenvalues --- 0.01834 0.02015 0.02234 0.02478 0.02659 Eigenvalues --- 0.02799 0.03839 0.04861 0.05461 0.06051 Eigenvalues --- 0.06658 0.07315 0.10219 0.10764 0.11126 Eigenvalues --- 0.11155 0.11979 0.12506 0.12864 0.13718 Eigenvalues --- 0.16044 0.16819 0.19013 0.19118 0.19338 Eigenvalues --- 0.19429 0.21397 0.22700 0.27328 0.27858 Eigenvalues --- 0.29513 0.31496 0.33028 0.33670 0.34271 Eigenvalues --- 0.35208 0.35531 0.35859 0.36086 0.36276 Eigenvalues --- 0.39570 0.41712 0.46445 0.47443 0.51019 Eigenvalues --- 0.56003 Angle between quadratic step and forces= 72.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012687 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 2.87185 -0.00001 0.00000 -0.00003 -0.00003 2.87182 R2 2.06887 0.00000 0.00000 -0.00001 -0.00001 2.06886 R3 2.70364 0.00002 0.00000 0.00012 0.00012 2.70376 R4 2.08093 0.00000 0.00000 -0.00001 -0.00001 2.08091 R5 2.65615 0.00000 0.00000 0.00001 0.00001 2.65616 R6 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R7 2.85998 -0.00001 0.00000 -0.00002 -0.00002 2.85995 R8 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R9 2.06983 0.00000 0.00000 0.00000 0.00000 2.06984 R10 3.47126 0.00001 0.00000 0.00004 0.00004 3.47130 R11 2.07247 0.00000 0.00000 0.00001 0.00001 2.07248 R12 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R13 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R14 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R15 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R16 2.63908 0.00000 0.00000 0.00000 0.00000 2.63908 R17 2.05288 0.00000 0.00000 0.00000 0.00000 2.05288 R18 2.05305 0.00000 0.00000 0.00000 0.00000 2.05305 R19 3.23083 -0.00002 0.00000 -0.00014 -0.00014 3.23069 R20 2.80545 0.00001 0.00000 0.00001 0.00001 2.80546 A1 1.93002 0.00000 0.00000 0.00004 0.00004 1.93005 A2 1.99298 0.00000 0.00000 -0.00006 -0.00006 1.99291 A3 1.91506 0.00000 0.00000 0.00006 0.00006 1.91512 A4 1.82822 0.00000 0.00000 -0.00003 -0.00003 1.82819 A5 1.87288 0.00000 0.00000 0.00005 0.00005 1.87293 A6 1.91962 0.00000 0.00000 -0.00006 -0.00006 1.91956 A7 2.13212 0.00000 0.00000 0.00000 0.00000 2.13211 A8 2.06748 0.00000 0.00000 -0.00002 -0.00002 2.06746 A9 2.08292 0.00000 0.00000 0.00002 0.00002 2.08294 A10 2.12342 0.00000 0.00000 0.00003 0.00003 2.12345 A11 2.07797 0.00000 0.00000 -0.00003 -0.00003 2.07794 A12 2.08178 0.00000 0.00000 -0.00001 -0.00001 2.08178 A13 1.95063 0.00000 0.00000 0.00001 0.00001 1.95064 A14 1.94133 0.00000 0.00000 0.00000 0.00000 1.94133 A15 1.97621 0.00000 0.00000 -0.00001 -0.00001 1.97620 A16 1.87859 0.00000 0.00000 0.00000 0.00000 1.87860 A17 1.89472 0.00000 0.00000 -0.00003 -0.00003 1.89469 A18 1.81514 0.00000 0.00000 0.00002 0.00002 1.81516 A19 2.08040 0.00000 0.00000 0.00000 0.00000 2.08040 A20 2.11426 0.00000 0.00000 0.00000 0.00000 2.11426 A21 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A22 2.11549 0.00000 0.00000 0.00001 0.00001 2.11551 A23 2.07643 0.00000 0.00000 0.00000 0.00000 2.07642 A24 2.09125 0.00000 0.00000 -0.00001 -0.00001 2.09124 A25 2.08789 0.00000 0.00000 0.00001 0.00001 2.08790 A26 2.09425 0.00000 0.00000 -0.00001 -0.00001 2.09425 A27 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A28 2.08774 0.00000 0.00000 -0.00001 -0.00001 2.08773 A29 2.09467 0.00000 0.00000 0.00001 0.00001 2.09468 A30 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A31 1.60401 0.00000 0.00000 0.00004 0.00004 1.60404 A32 1.86722 0.00000 0.00000 0.00001 0.00001 1.86723 A33 1.84911 0.00000 0.00000 0.00002 0.00002 1.84913 A34 1.96047 0.00000 0.00000 -0.00009 -0.00009 1.96038 D1 -2.31330 0.00000 0.00000 -0.00019 -0.00019 -2.31349 D2 0.86799 0.00000 0.00000 -0.00017 -0.00017 0.86782 D3 -0.25683 0.00000 0.00000 -0.00024 -0.00024 -0.25707 D4 2.92445 0.00000 0.00000 -0.00022 -0.00022 2.92423 D5 1.90726 0.00000 0.00000 -0.00032 -0.00032 1.90694 D6 -1.19464 0.00000 0.00000 -0.00030 -0.00030 -1.19493 D7 0.99001 0.00000 0.00000 0.00027 0.00027 0.99027 D8 3.10388 0.00000 0.00000 0.00026 0.00026 3.10413 D9 -1.17164 0.00000 0.00000 0.00028 0.00028 -1.17136 D10 0.05695 0.00000 0.00000 0.00002 0.00002 0.05697 D11 -3.09097 0.00000 0.00000 0.00001 0.00001 -3.09096 D12 -3.12467 0.00000 0.00000 0.00000 0.00000 -3.12468 D13 0.01059 0.00000 0.00000 -0.00001 -0.00001 0.01058 D14 -0.03776 0.00000 0.00000 -0.00002 -0.00002 -0.03778 D15 3.10373 0.00000 0.00000 -0.00002 -0.00002 3.10371 D16 -3.14081 0.00000 0.00000 0.00001 0.00001 -3.14080 D17 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D18 -2.62490 0.00000 0.00000 0.00018 0.00018 -2.62472 D19 -0.52467 0.00000 0.00000 0.00019 0.00019 -0.52448 D20 1.51195 0.00000 0.00000 0.00022 0.00022 1.51217 D21 0.52304 0.00000 0.00000 0.00019 0.00019 0.52322 D22 2.62327 0.00000 0.00000 0.00020 0.00020 2.62347 D23 -1.62330 0.00000 0.00000 0.00023 0.00023 -1.62307 D24 -0.01637 0.00000 0.00000 0.00002 0.00002 -0.01635 D25 3.13156 0.00000 0.00000 0.00000 0.00000 3.13157 D26 3.11904 0.00000 0.00000 0.00001 0.00001 3.11905 D27 -0.01621 0.00000 0.00000 -0.00001 -0.00001 -0.01621 D28 0.99858 0.00000 0.00000 -0.00011 -0.00011 0.99847 D29 2.87152 0.00000 0.00000 -0.00007 -0.00007 2.87144 D30 3.14084 0.00000 0.00000 -0.00009 -0.00009 3.14075 D31 -1.26940 0.00000 0.00000 -0.00005 -0.00005 -1.26946 D32 -1.13427 0.00000 0.00000 -0.00012 -0.00012 -1.13439 D33 0.73867 0.00000 0.00000 -0.00008 -0.00008 0.73859 D34 -0.00654 0.00000 0.00000 0.00000 0.00000 -0.00653 D35 3.13498 0.00000 0.00000 0.00001 0.00001 3.13500 D36 3.13495 0.00000 0.00000 0.00000 0.00000 3.13495 D37 -0.00671 0.00000 0.00000 0.00001 0.00001 -0.00670 D38 0.01062 0.00000 0.00000 -0.00001 -0.00001 0.01061 D39 -3.13454 0.00000 0.00000 -0.00002 -0.00002 -3.13455 D40 -3.13737 0.00000 0.00000 0.00000 0.00000 -3.13737 D41 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D42 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D43 -3.14059 0.00000 0.00000 -0.00001 -0.00001 -3.14060 D44 -3.13709 0.00000 0.00000 0.00000 0.00000 -3.13708 D45 0.00458 0.00000 0.00000 -0.00001 -0.00001 0.00457 D46 -1.27463 0.00000 0.00000 -0.00009 -0.00009 -1.27472 D47 3.11893 0.00000 0.00000 -0.00011 -0.00011 3.11882 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000507 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-5.430465D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5197 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0948 -DE/DX = 0.0 ! ! R3 R(1,16) 1.4307 -DE/DX = 0.0 ! ! R4 R(1,18) 1.1012 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4056 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4003 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5134 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4021 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0953 -DE/DX = 0.0 ! ! R10 R(4,15) 1.8369 -DE/DX = 0.0 ! ! R11 R(4,19) 1.0967 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3922 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3921 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0876 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3965 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0863 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0864 -DE/DX = 0.0 ! ! R19 R(15,16) 1.7097 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4846 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.5818 -DE/DX = 0.0 ! ! A2 A(2,1,16) 114.1891 -DE/DX = 0.0 ! ! A3 A(2,1,18) 109.7249 -DE/DX = 0.0 ! ! A4 A(6,1,16) 104.7493 -DE/DX = 0.0 ! ! A5 A(6,1,18) 107.3079 -DE/DX = 0.0 ! ! A6 A(16,1,18) 109.9861 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.1614 -DE/DX = 0.0 ! ! A8 A(1,2,7) 118.4579 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.3422 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.663 -DE/DX = 0.0 ! ! A11 A(2,3,8) 119.0587 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.2773 -DE/DX = 0.0 ! ! A13 A(3,4,9) 111.7627 -DE/DX = 0.0 ! ! A14 A(3,4,15) 111.2298 -DE/DX = 0.0 ! ! A15 A(3,4,19) 113.2285 -DE/DX = 0.0 ! ! A16 A(9,4,15) 107.6355 -DE/DX = 0.0 ! ! A17 A(9,4,19) 108.5597 -DE/DX = 0.0 ! ! A18 A(15,4,19) 103.9999 -DE/DX = 0.0 ! ! A19 A(2,7,5) 119.1981 -DE/DX = 0.0 ! ! A20 A(2,7,11) 121.138 -DE/DX = 0.0 ! ! A21 A(5,7,11) 119.6638 -DE/DX = 0.0 ! ! A22 A(3,8,10) 121.2089 -DE/DX = 0.0 ! ! A23 A(3,8,12) 118.9705 -DE/DX = 0.0 ! ! A24 A(10,8,12) 119.8196 -DE/DX = 0.0 ! ! A25 A(8,10,11) 119.6276 -DE/DX = 0.0 ! ! A26 A(8,10,13) 119.9918 -DE/DX = 0.0 ! ! A27 A(11,10,13) 120.3803 -DE/DX = 0.0 ! ! A28 A(7,11,10) 119.6185 -DE/DX = 0.0 ! ! A29 A(7,11,14) 120.0158 -DE/DX = 0.0 ! ! A30 A(10,11,14) 120.3657 -DE/DX = 0.0 ! ! A31 A(4,15,16) 91.9029 -DE/DX = 0.0 ! ! A32 A(4,15,17) 106.9839 -DE/DX = 0.0 ! ! A33 A(16,15,17) 105.9461 -DE/DX = 0.0 ! ! A34 A(1,16,15) 112.3267 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -132.5422 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 49.7319 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -14.7153 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) 167.5587 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 109.2782 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -68.4478 -DE/DX = 0.0 ! ! D7 D(2,1,16,15) 56.7232 -DE/DX = 0.0 ! ! D8 D(6,1,16,15) 177.839 -DE/DX = 0.0 ! ! D9 D(18,1,16,15) -67.1301 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 3.263 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -177.0997 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) -179.0305 -DE/DX = 0.0 ! ! D13 D(7,2,3,8) 0.6067 -DE/DX = 0.0 ! ! D14 D(1,2,7,5) -2.1633 -DE/DX = 0.0 ! ! D15 D(1,2,7,11) 177.8308 -DE/DX = 0.0 ! ! D16 D(3,2,7,5) -179.9549 -DE/DX = 0.0 ! ! D17 D(3,2,7,11) 0.0392 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) -150.3956 -DE/DX = 0.0 ! ! D19 D(2,3,4,15) -30.0612 -DE/DX = 0.0 ! ! D20 D(2,3,4,19) 86.6283 -DE/DX = 0.0 ! ! D21 D(8,3,4,9) 29.9679 -DE/DX = 0.0 ! ! D22 D(8,3,4,15) 150.3023 -DE/DX = 0.0 ! ! D23 D(8,3,4,19) -93.0082 -DE/DX = 0.0 ! ! D24 D(2,3,8,10) -0.938 -DE/DX = 0.0 ! ! D25 D(2,3,8,12) 179.4254 -DE/DX = 0.0 ! ! D26 D(4,3,8,10) 178.708 -DE/DX = 0.0 ! ! D27 D(4,3,8,12) -0.9286 -DE/DX = 0.0 ! ! D28 D(3,4,15,16) 57.2143 -DE/DX = 0.0 ! ! D29 D(3,4,15,17) 164.5258 -DE/DX = 0.0 ! ! D30 D(9,4,15,16) 179.957 -DE/DX = 0.0 ! ! D31 D(9,4,15,17) -72.7314 -DE/DX = 0.0 ! ! D32 D(19,4,15,16) -64.9889 -DE/DX = 0.0 ! ! D33 D(19,4,15,17) 42.3227 -DE/DX = 0.0 ! ! D34 D(2,7,11,10) -0.3746 -DE/DX = 0.0 ! ! D35 D(2,7,11,14) 179.6213 -DE/DX = 0.0 ! ! D36 D(5,7,11,10) 179.6195 -DE/DX = 0.0 ! ! D37 D(5,7,11,14) -0.3845 -DE/DX = 0.0 ! ! D38 D(3,8,10,11) 0.6083 -DE/DX = 0.0 ! ! D39 D(3,8,10,13) -179.5957 -DE/DX = 0.0 ! ! D40 D(12,8,10,11) -179.7582 -DE/DX = 0.0 ! ! D41 D(12,8,10,13) 0.0378 -DE/DX = 0.0 ! ! D42 D(8,10,11,7) 0.0533 -DE/DX = 0.0 ! ! D43 D(8,10,11,14) -179.9427 -DE/DX = 0.0 ! ! D44 D(13,10,11,7) -179.7419 -DE/DX = 0.0 ! ! D45 D(13,10,11,14) 0.2621 -DE/DX = 0.0 ! ! D46 D(4,15,16,1) -73.0308 -DE/DX = 0.0 ! ! 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MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 6 minutes 33.0 seconds. File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 11 11:23:03 2017.