Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4828. 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 18-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\631\yf631cyc.c hk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) 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=101,11=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=101,11=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 -0.4644 0.66563 0. C -0.4644 -0.78651 -0.20835 C 0.68171 -1.48535 -0.16829 C 0.68172 1.36447 -0.04006 H -1.41412 1.16677 0.16878 H -1.41412 -1.28765 -0.37712 H 0.67924 -2.56583 -0.28879 H 0.67924 2.44495 0.08045 C 1.99014 0.67092 -0.34389 H 2.15482 0.70222 -1.43386 H 2.83135 1.21166 0.10334 C 1.99014 -0.7918 0.13555 H 2.15482 -0.8231 1.22552 H 2.83134 -1.33254 -0.31169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.467 estimate D2E/DX2 ! ! R2 R(1,4) 1.343 estimate D2E/DX2 ! ! R3 R(1,5) 1.087 estimate D2E/DX2 ! ! R4 R(2,3) 1.343 estimate D2E/DX2 ! ! R5 R(2,6) 1.087 estimate D2E/DX2 ! ! R6 R(3,7) 1.0872 estimate D2E/DX2 ! ! R7 R(3,12) 1.5117 estimate D2E/DX2 ! ! R8 R(4,8) 1.0872 estimate D2E/DX2 ! ! R9 R(4,9) 1.5117 estimate D2E/DX2 ! ! R10 R(9,10) 1.1028 estimate D2E/DX2 ! ! R11 R(9,11) 1.0955 estimate D2E/DX2 ! ! R12 R(9,12) 1.5393 estimate D2E/DX2 ! ! R13 R(12,13) 1.1028 estimate D2E/DX2 ! ! R14 R(12,14) 1.0955 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.7209 estimate D2E/DX2 ! ! A2 A(2,1,5) 118.581 estimate D2E/DX2 ! ! A3 A(4,1,5) 120.688 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.721 estimate D2E/DX2 ! ! A5 A(1,2,6) 118.581 estimate D2E/DX2 ! ! A6 A(3,2,6) 120.688 estimate D2E/DX2 ! ! A7 A(2,3,7) 120.7912 estimate D2E/DX2 ! ! A8 A(2,3,12) 120.3921 estimate D2E/DX2 ! ! A9 A(7,3,12) 118.6984 estimate D2E/DX2 ! ! A10 A(1,4,8) 120.7912 estimate D2E/DX2 ! ! A11 A(1,4,9) 120.3921 estimate D2E/DX2 ! ! A12 A(8,4,9) 118.6984 estimate D2E/DX2 ! ! A13 A(4,9,10) 108.3536 estimate D2E/DX2 ! ! A14 A(4,9,11) 110.8619 estimate D2E/DX2 ! ! A15 A(4,9,12) 111.9228 estimate D2E/DX2 ! ! A16 A(10,9,11) 105.9521 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.5614 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9928 estimate D2E/DX2 ! ! A19 A(3,12,9) 111.9228 estimate D2E/DX2 ! ! A20 A(3,12,13) 108.3536 estimate D2E/DX2 ! ! A21 A(3,12,14) 110.8619 estimate D2E/DX2 ! ! A22 A(9,12,13) 109.5614 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.9929 estimate D2E/DX2 ! ! A24 A(13,12,14) 105.9522 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 13.8203 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -167.3244 estimate D2E/DX2 ! ! D3 D(5,1,2,3) -167.3243 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 11.531 estimate D2E/DX2 ! ! D5 D(2,1,4,8) 177.9001 estimate D2E/DX2 ! ! D6 D(2,1,4,9) 1.906 estimate D2E/DX2 ! ! D7 D(5,1,4,8) -0.931 estimate D2E/DX2 ! ! D8 D(5,1,4,9) -176.9252 estimate D2E/DX2 ! ! D9 D(1,2,3,7) 177.9001 estimate D2E/DX2 ! ! D10 D(1,2,3,12) 1.9059 estimate D2E/DX2 ! ! D11 D(6,2,3,7) -0.931 estimate D2E/DX2 ! ! D12 D(6,2,3,12) -176.9252 estimate D2E/DX2 ! ! D13 D(2,3,12,9) -30.0486 estimate D2E/DX2 ! ! D14 D(2,3,12,13) 90.8671 estimate D2E/DX2 ! ! D15 D(2,3,12,14) -153.2641 estimate D2E/DX2 ! ! D16 D(7,3,12,9) 153.8743 estimate D2E/DX2 ! ! D17 D(7,3,12,13) -85.21 estimate D2E/DX2 ! ! D18 D(7,3,12,14) 30.6588 estimate D2E/DX2 ! ! D19 D(1,4,9,10) 90.867 estimate D2E/DX2 ! ! D20 D(1,4,9,11) -153.2641 estimate D2E/DX2 ! ! D21 D(1,4,9,12) -30.0488 estimate D2E/DX2 ! ! D22 D(8,4,9,10) -85.21 estimate D2E/DX2 ! ! D23 D(8,4,9,11) 30.6589 estimate D2E/DX2 ! ! D24 D(8,4,9,12) 153.8742 estimate D2E/DX2 ! ! D25 D(4,9,12,3) 42.1894 estimate D2E/DX2 ! ! D26 D(4,9,12,13) -78.0238 estimate D2E/DX2 ! ! D27 D(4,9,12,14) 165.8945 estimate D2E/DX2 ! ! D28 D(10,9,12,3) -78.0239 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 161.7629 estimate D2E/DX2 ! ! D30 D(10,9,12,14) 45.6813 estimate D2E/DX2 ! ! D31 D(11,9,12,3) 165.8945 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 45.6814 estimate D2E/DX2 ! ! D33 D(11,9,12,14) -70.4003 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464396 0.665635 0.000000 2 6 0 -0.464396 -0.786510 -0.208348 3 6 0 0.681715 -1.485345 -0.168290 4 6 0 0.681716 1.364469 -0.040057 5 1 0 -1.414120 1.166774 0.168775 6 1 0 -1.414120 -1.287648 -0.377123 7 1 0 0.679238 -2.565826 -0.288792 8 1 0 0.679240 2.444950 0.080445 9 6 0 1.990138 0.670925 -0.343894 10 1 0 2.154818 0.702223 -1.433863 11 1 0 2.831346 1.211664 0.103340 12 6 0 1.990138 -0.791802 0.135546 13 1 0 2.154817 -0.823100 1.225515 14 1 0 2.831345 -1.332542 -0.311688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467015 0.000000 3 C 2.443073 1.342961 0.000000 4 C 1.342962 2.443073 2.852698 0.000000 5 H 1.087015 2.204431 3.397039 2.115472 0.000000 6 H 2.204430 1.087014 2.115472 3.397038 2.514397 7 H 3.440006 2.116680 1.087183 3.938159 4.303931 8 H 2.116681 3.440006 3.938159 1.087183 2.454321 9 C 2.478513 2.857836 2.528301 1.511717 3.478170 10 H 2.986232 3.252460 2.925263 2.133376 3.939743 11 H 3.342266 3.866751 3.459560 2.159820 4.246208 12 C 2.857837 2.478513 1.511717 2.528302 3.927607 13 H 3.252460 2.986232 2.133375 2.925262 4.220617 14 H 3.866752 3.342266 2.159820 3.459560 4.949889 6 7 8 9 10 6 H 0.000000 7 H 2.454320 0.000000 8 H 4.303930 5.024362 0.000000 9 C 3.927605 3.492571 2.246260 0.000000 10 H 4.220617 3.764129 2.739992 1.102784 0.000000 11 H 4.949888 4.365177 2.480540 1.095467 1.755054 12 C 3.478170 2.246260 3.492571 1.539296 2.173080 13 H 3.939742 2.739991 3.764129 2.173079 3.065763 14 H 4.246207 2.480540 4.365177 2.173142 2.420172 11 12 13 14 11 H 0.000000 12 C 2.173142 0.000000 13 H 2.420172 1.102783 0.000000 14 H 2.577835 1.095467 1.755054 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259676 -0.726062 -0.104174 2 6 0 -1.259664 0.726083 0.104174 3 6 0 -0.113547 1.424908 0.064116 4 6 0 -0.113570 -1.424906 -0.064117 5 1 0 -2.209405 -1.227193 -0.272949 6 1 0 -2.209383 1.227229 0.272949 7 1 0 -0.116014 2.505389 0.184618 8 1 0 -0.116056 -2.505387 -0.184619 9 6 0 1.194858 -0.731373 0.239720 10 1 0 1.359537 -0.762673 1.329689 11 1 0 2.036061 -1.272120 -0.207514 12 6 0 1.194870 0.731354 -0.239720 13 1 0 1.359550 0.762650 -1.329689 14 1 0 2.036082 1.272086 0.207514 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0564068 5.0459116 2.6755332 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6377638060 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 130 RedAO= T EigKep= 1.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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=37452126. 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) = -233.430962440 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0101 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18521 -10.18500 -10.18151 -10.18150 -10.17887 Alpha occ. eigenvalues -- -10.17855 -0.83078 -0.73500 -0.73466 -0.61266 Alpha occ. eigenvalues -- -0.58213 -0.49985 -0.48213 -0.43682 -0.41470 Alpha occ. eigenvalues -- -0.40894 -0.38546 -0.36434 -0.32782 -0.31276 Alpha occ. eigenvalues -- -0.29979 -0.20599 Alpha virt. eigenvalues -- -0.01784 0.08652 0.09781 0.13999 0.14112 Alpha virt. eigenvalues -- 0.15357 0.16850 0.17368 0.19482 0.21191 Alpha virt. eigenvalues -- 0.23336 0.25559 0.26916 0.34034 0.40653 Alpha virt. eigenvalues -- 0.47907 0.48110 0.52932 0.55095 0.57775 Alpha virt. eigenvalues -- 0.58451 0.59689 0.60725 0.63630 0.63947 Alpha virt. eigenvalues -- 0.64082 0.65979 0.71864 0.72744 0.76038 Alpha virt. eigenvalues -- 0.81956 0.83004 0.83471 0.84811 0.85550 Alpha virt. eigenvalues -- 0.89225 0.89382 0.92913 0.92919 0.96017 Alpha virt. eigenvalues -- 1.05022 1.05063 1.06343 1.16373 1.24386 Alpha virt. eigenvalues -- 1.31162 1.33500 1.37075 1.40891 1.43133 Alpha virt. eigenvalues -- 1.48103 1.52356 1.65277 1.69655 1.77015 Alpha virt. eigenvalues -- 1.80173 1.83316 1.86668 1.87810 1.88021 Alpha virt. eigenvalues -- 1.90218 1.95501 1.99594 2.02498 2.03020 Alpha virt. eigenvalues -- 2.09185 2.12283 2.17140 2.18192 2.24934 Alpha virt. eigenvalues -- 2.32224 2.33289 2.34749 2.38007 2.39131 Alpha virt. eigenvalues -- 2.44508 2.45564 2.46532 2.47868 2.49270 Alpha virt. eigenvalues -- 2.53066 2.56231 2.59549 2.63513 2.66717 Alpha virt. eigenvalues -- 2.67310 2.70344 2.81993 2.83176 2.88521 Alpha virt. eigenvalues -- 2.89212 3.01503 3.02787 3.25008 3.26121 Alpha virt. eigenvalues -- 3.27043 3.27709 3.31622 3.43025 3.48090 Alpha virt. eigenvalues -- 3.52708 3.76969 4.15477 4.22633 4.31371 Alpha virt. eigenvalues -- 4.51372 4.52834 4.76394 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.783940 0.436890 -0.037084 0.657522 0.371806 -0.046380 2 C 0.436890 4.783940 0.657523 -0.037084 -0.046379 0.371806 3 C -0.037084 0.657523 4.900146 -0.040289 0.005889 -0.048323 4 C 0.657522 -0.037084 -0.040289 4.900146 -0.048323 0.005889 5 H 0.371806 -0.046379 0.005889 -0.048323 0.647008 -0.005581 6 H -0.046380 0.371806 -0.048323 0.005889 -0.005581 0.647008 7 H 0.005022 -0.033906 0.370966 0.000342 -0.000175 -0.008746 8 H -0.033906 0.005021 0.000342 0.370966 -0.008746 -0.000175 9 C -0.040214 -0.026233 -0.028923 0.372381 0.006359 -0.000062 10 H -0.007259 0.003682 0.001484 -0.042279 -0.000177 0.000007 11 H 0.003419 0.000813 0.003845 -0.029560 -0.000155 0.000009 12 C -0.026233 -0.040214 0.372381 -0.028923 -0.000062 0.006359 13 H 0.003682 -0.007259 -0.042279 0.001484 0.000007 -0.000177 14 H 0.000813 0.003419 -0.029560 0.003845 0.000009 -0.000155 7 8 9 10 11 12 1 C 0.005022 -0.033906 -0.040214 -0.007259 0.003419 -0.026233 2 C -0.033906 0.005021 -0.026233 0.003682 0.000813 -0.040214 3 C 0.370966 0.000342 -0.028923 0.001484 0.003845 0.372381 4 C 0.000342 0.370966 0.372381 -0.042279 -0.029560 -0.028923 5 H -0.000175 -0.008746 0.006359 -0.000177 -0.000155 -0.000062 6 H -0.008746 -0.000175 -0.000062 0.000007 0.000009 0.006359 7 H 0.633083 0.000013 0.003736 0.000056 -0.000151 -0.050097 8 H 0.000013 0.633083 -0.050097 0.002492 -0.004967 0.003736 9 C 0.003736 -0.050097 4.928672 0.369889 0.372797 0.373210 10 H 0.000056 0.002492 0.369889 0.636604 -0.037951 -0.036823 11 H -0.000151 -0.004967 0.372797 -0.037951 0.634358 -0.032684 12 C -0.050097 0.003736 0.373210 -0.036823 -0.032684 4.928672 13 H 0.002492 0.000056 -0.036823 0.006896 -0.007830 0.369889 14 H -0.004967 -0.000151 -0.032684 -0.007830 -0.000022 0.372797 13 14 1 C 0.003682 0.000813 2 C -0.007259 0.003419 3 C -0.042279 -0.029560 4 C 0.001484 0.003845 5 H 0.000007 0.000009 6 H -0.000177 -0.000155 7 H 0.002492 -0.004967 8 H 0.000056 -0.000151 9 C -0.036823 -0.032684 10 H 0.006896 -0.007830 11 H -0.007830 -0.000022 12 C 0.369889 0.372797 13 H 0.636604 -0.037951 14 H -0.037951 0.634357 Mulliken charges: 1 1 C -0.072018 2 C -0.072018 3 C -0.086117 4 C -0.086117 5 H 0.078521 6 H 0.078521 7 H 0.082333 8 H 0.082333 9 C -0.212010 10 H 0.111209 11 H 0.098081 12 C -0.212010 13 H 0.111209 14 H 0.098081 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006503 2 C 0.006503 3 C -0.003784 4 C -0.003784 9 C -0.002720 12 C -0.002719 Electronic spatial extent (au): = 507.9808 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3936 Y= 0.0000 Z= 0.0000 Tot= 0.3936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2672 YY= -34.6047 ZZ= -38.5252 XY= 0.0000 XZ= 0.0000 YZ= 0.3781 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5318 YY= 1.1943 ZZ= -2.7261 XY= 0.0000 XZ= 0.0000 YZ= 0.3781 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6077 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2430 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6335 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6890 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.0769 YYYY= -295.9887 ZZZZ= -60.8759 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0001 YYYZ= 4.0663 ZZZX= 0.0000 ZZZY= -1.8755 XXYY= -102.1689 XXZZ= -65.2796 YYZZ= -67.1239 XXYZ= 2.9427 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.186377638060D+02 E-N=-9.771062184650D+02 KE= 2.310933663485D+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 -0.000080499 -0.000047848 -0.000004059 2 6 -0.000080764 0.000048109 0.000004147 3 6 0.000048148 -0.000024191 -0.000012953 4 6 0.000047779 0.000024113 0.000012780 5 1 -0.000008606 0.000022957 -0.000003404 6 1 -0.000008876 -0.000023152 0.000003356 7 1 -0.000017141 -0.000009943 -0.000001720 8 1 -0.000017133 0.000009941 0.000001739 9 6 0.000043957 -0.000088020 0.000018649 10 1 0.000009878 -0.000000300 -0.000015472 11 1 0.000004827 -0.000005798 -0.000005576 12 6 0.000043425 0.000088032 -0.000018560 13 1 0.000010034 0.000000317 0.000015545 14 1 0.000004971 0.000005782 0.000005529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088032 RMS 0.000033321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084518 RMS 0.000022429 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00569 0.01180 0.01344 0.01553 0.01955 Eigenvalues --- 0.01987 0.02326 0.03784 0.04060 0.05444 Eigenvalues --- 0.05897 0.09170 0.09287 0.09416 0.12015 Eigenvalues --- 0.15958 0.15960 0.15997 0.15998 0.20497 Eigenvalues --- 0.20734 0.21999 0.27706 0.30075 0.30533 Eigenvalues --- 0.33376 0.33376 0.34188 0.34188 0.35127 Eigenvalues --- 0.35140 0.35140 0.35160 0.35160 0.53498 Eigenvalues --- 0.55383 RFO step: Lambda=-1.22039009D-07 EMin= 5.68582606D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015025 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77226 -0.00001 0.00000 -0.00002 -0.00002 2.77224 R2 2.53783 0.00008 0.00000 0.00015 0.00015 2.53798 R3 2.05416 0.00002 0.00000 0.00005 0.00005 2.05421 R4 2.53783 0.00008 0.00000 0.00015 0.00015 2.53798 R5 2.05416 0.00002 0.00000 0.00005 0.00005 2.05421 R6 2.05448 0.00001 0.00000 0.00003 0.00003 2.05451 R7 2.85673 0.00006 0.00000 0.00019 0.00019 2.85693 R8 2.05448 0.00001 0.00000 0.00003 0.00003 2.05451 R9 2.85673 0.00006 0.00000 0.00019 0.00019 2.85693 R10 2.08396 0.00002 0.00000 0.00005 0.00005 2.08401 R11 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 R12 2.90885 -0.00007 0.00000 -0.00028 -0.00028 2.90856 R13 2.08396 0.00002 0.00000 0.00005 0.00005 2.08401 R14 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A1 2.10698 -0.00002 0.00000 -0.00008 -0.00008 2.10690 A2 2.06963 0.00003 0.00000 0.00014 0.00014 2.06977 A3 2.10640 0.00000 0.00000 -0.00006 -0.00006 2.10634 A4 2.10698 -0.00002 0.00000 -0.00008 -0.00008 2.10690 A5 2.06963 0.00003 0.00000 0.00014 0.00014 2.06977 A6 2.10640 0.00000 0.00000 -0.00006 -0.00006 2.10634 A7 2.10820 -0.00003 0.00000 -0.00018 -0.00018 2.10802 A8 2.10124 0.00003 0.00000 0.00013 0.00013 2.10137 A9 2.07168 0.00001 0.00000 0.00004 0.00004 2.07172 A10 2.10820 -0.00003 0.00000 -0.00018 -0.00018 2.10802 A11 2.10124 0.00003 0.00000 0.00013 0.00013 2.10137 A12 2.07168 0.00001 0.00000 0.00004 0.00004 2.07172 A13 1.89113 0.00000 0.00000 0.00006 0.00006 1.89119 A14 1.93491 0.00001 0.00000 0.00007 0.00007 1.93497 A15 1.95342 0.00000 0.00000 -0.00004 -0.00004 1.95339 A16 1.84921 0.00000 0.00000 -0.00005 -0.00005 1.84916 A17 1.91221 0.00000 0.00000 0.00001 0.00001 1.91222 A18 1.91974 -0.00001 0.00000 -0.00004 -0.00004 1.91969 A19 1.95342 0.00000 0.00000 -0.00004 -0.00004 1.95338 A20 1.89113 0.00000 0.00000 0.00006 0.00006 1.89119 A21 1.93491 0.00001 0.00000 0.00007 0.00007 1.93497 A22 1.91221 0.00000 0.00000 0.00001 0.00001 1.91222 A23 1.91974 -0.00001 0.00000 -0.00004 -0.00004 1.91969 A24 1.84921 0.00000 0.00000 -0.00005 -0.00005 1.84916 D1 0.24121 -0.00001 0.00000 -0.00036 -0.00036 0.24085 D2 -2.92036 -0.00001 0.00000 -0.00028 -0.00028 -2.92065 D3 -2.92036 -0.00001 0.00000 -0.00029 -0.00029 -2.92065 D4 0.20125 -0.00001 0.00000 -0.00021 -0.00021 0.20104 D5 3.10494 0.00000 0.00000 0.00009 0.00009 3.10503 D6 0.03327 0.00000 0.00000 0.00024 0.00024 0.03351 D7 -0.01625 0.00000 0.00000 0.00001 0.00001 -0.01624 D8 -3.08793 0.00000 0.00000 0.00016 0.00016 -3.08776 D9 3.10494 0.00000 0.00000 0.00009 0.00009 3.10503 D10 0.03326 0.00000 0.00000 0.00024 0.00024 0.03351 D11 -0.01625 0.00000 0.00000 0.00001 0.00001 -0.01624 D12 -3.08793 0.00000 0.00000 0.00016 0.00016 -3.08776 D13 -0.52445 -0.00001 0.00000 -0.00012 -0.00012 -0.52457 D14 1.58593 0.00000 0.00000 -0.00010 -0.00010 1.58583 D15 -2.67496 0.00000 0.00000 -0.00009 -0.00009 -2.67505 D16 2.68561 -0.00001 0.00000 0.00003 0.00003 2.68565 D17 -1.48720 0.00000 0.00000 0.00006 0.00006 -1.48713 D18 0.53510 0.00000 0.00000 0.00007 0.00007 0.53517 D19 1.58593 0.00000 0.00000 -0.00009 -0.00009 1.58583 D20 -2.67496 0.00000 0.00000 -0.00009 -0.00009 -2.67505 D21 -0.52445 -0.00001 0.00000 -0.00012 -0.00012 -0.52457 D22 -1.48719 0.00000 0.00000 0.00006 0.00006 -1.48713 D23 0.53510 0.00000 0.00000 0.00007 0.00007 0.53517 D24 2.68561 -0.00001 0.00000 0.00003 0.00003 2.68565 D25 0.73634 0.00000 0.00000 -0.00003 -0.00003 0.73631 D26 -1.36177 -0.00001 0.00000 -0.00009 -0.00009 -1.36186 D27 2.89541 0.00000 0.00000 -0.00001 -0.00001 2.89540 D28 -1.36177 -0.00001 0.00000 -0.00009 -0.00009 -1.36186 D29 2.82330 -0.00001 0.00000 -0.00015 -0.00015 2.82315 D30 0.79729 0.00000 0.00000 -0.00006 -0.00006 0.79723 D31 2.89541 0.00000 0.00000 -0.00001 -0.00001 2.89540 D32 0.79729 0.00000 0.00000 -0.00006 -0.00006 0.79723 D33 -1.22872 0.00000 0.00000 0.00002 0.00002 -1.22870 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000352 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-6.101847D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.467 -DE/DX = 0.0 ! ! R2 R(1,4) 1.343 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.087 -DE/DX = 0.0 ! ! R4 R(2,3) 1.343 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.087 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0872 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5117 -DE/DX = 0.0001 ! ! R8 R(4,8) 1.0872 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5117 -DE/DX = 0.0001 ! ! R10 R(9,10) 1.1028 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0955 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5393 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.1028 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0955 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.7209 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.581 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.688 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.721 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.581 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.688 -DE/DX = 0.0 ! ! A7 A(2,3,7) 120.7912 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.3921 -DE/DX = 0.0 ! ! A9 A(7,3,12) 118.6984 -DE/DX = 0.0 ! ! A10 A(1,4,8) 120.7912 -DE/DX = 0.0 ! ! A11 A(1,4,9) 120.3921 -DE/DX = 0.0 ! ! A12 A(8,4,9) 118.6984 -DE/DX = 0.0 ! ! A13 A(4,9,10) 108.3536 -DE/DX = 0.0 ! ! A14 A(4,9,11) 110.8619 -DE/DX = 0.0 ! ! A15 A(4,9,12) 111.9228 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9521 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5614 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9928 -DE/DX = 0.0 ! ! A19 A(3,12,9) 111.9228 -DE/DX = 0.0 ! ! A20 A(3,12,13) 108.3536 -DE/DX = 0.0 ! ! A21 A(3,12,14) 110.8619 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.5614 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.9929 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9522 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 13.8203 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -167.3244 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -167.3243 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 11.531 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 177.9001 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 1.906 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) -0.931 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) -176.9252 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) 177.9001 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 1.9059 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) -0.931 -DE/DX = 0.0 ! ! D12 D(6,2,3,12) -176.9252 -DE/DX = 0.0 ! ! D13 D(2,3,12,9) -30.0486 -DE/DX = 0.0 ! ! D14 D(2,3,12,13) 90.8671 -DE/DX = 0.0 ! ! D15 D(2,3,12,14) -153.2641 -DE/DX = 0.0 ! ! D16 D(7,3,12,9) 153.8743 -DE/DX = 0.0 ! ! D17 D(7,3,12,13) -85.21 -DE/DX = 0.0 ! ! D18 D(7,3,12,14) 30.6588 -DE/DX = 0.0 ! ! D19 D(1,4,9,10) 90.867 -DE/DX = 0.0 ! ! D20 D(1,4,9,11) -153.2641 -DE/DX = 0.0 ! ! D21 D(1,4,9,12) -30.0488 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) -85.21 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) 30.6589 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) 153.8742 -DE/DX = 0.0 ! ! D25 D(4,9,12,3) 42.1894 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) -78.0238 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) 165.8945 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) -78.0239 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 161.7629 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 45.6813 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) 165.8945 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 45.6814 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -70.4003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464396 0.665635 0.000000 2 6 0 -0.464396 -0.786510 -0.208348 3 6 0 0.681715 -1.485345 -0.168290 4 6 0 0.681716 1.364469 -0.040057 5 1 0 -1.414120 1.166774 0.168775 6 1 0 -1.414120 -1.287648 -0.377123 7 1 0 0.679238 -2.565826 -0.288792 8 1 0 0.679240 2.444950 0.080445 9 6 0 1.990138 0.670925 -0.343894 10 1 0 2.154818 0.702223 -1.433863 11 1 0 2.831346 1.211664 0.103340 12 6 0 1.990138 -0.791802 0.135546 13 1 0 2.154817 -0.823100 1.225515 14 1 0 2.831345 -1.332542 -0.311688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467015 0.000000 3 C 2.443073 1.342961 0.000000 4 C 1.342962 2.443073 2.852698 0.000000 5 H 1.087015 2.204431 3.397039 2.115472 0.000000 6 H 2.204430 1.087014 2.115472 3.397038 2.514397 7 H 3.440006 2.116680 1.087183 3.938159 4.303931 8 H 2.116681 3.440006 3.938159 1.087183 2.454321 9 C 2.478513 2.857836 2.528301 1.511717 3.478170 10 H 2.986232 3.252460 2.925263 2.133376 3.939743 11 H 3.342266 3.866751 3.459560 2.159820 4.246208 12 C 2.857837 2.478513 1.511717 2.528302 3.927607 13 H 3.252460 2.986232 2.133375 2.925262 4.220617 14 H 3.866752 3.342266 2.159820 3.459560 4.949889 6 7 8 9 10 6 H 0.000000 7 H 2.454320 0.000000 8 H 4.303930 5.024362 0.000000 9 C 3.927605 3.492571 2.246260 0.000000 10 H 4.220617 3.764129 2.739992 1.102784 0.000000 11 H 4.949888 4.365177 2.480540 1.095467 1.755054 12 C 3.478170 2.246260 3.492571 1.539296 2.173080 13 H 3.939742 2.739991 3.764129 2.173079 3.065763 14 H 4.246207 2.480540 4.365177 2.173142 2.420172 11 12 13 14 11 H 0.000000 12 C 2.173142 0.000000 13 H 2.420172 1.102783 0.000000 14 H 2.577835 1.095467 1.755054 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259676 -0.726062 -0.104174 2 6 0 -1.259664 0.726083 0.104174 3 6 0 -0.113547 1.424908 0.064116 4 6 0 -0.113570 -1.424906 -0.064117 5 1 0 -2.209405 -1.227193 -0.272949 6 1 0 -2.209383 1.227229 0.272949 7 1 0 -0.116014 2.505389 0.184618 8 1 0 -0.116056 -2.505387 -0.184619 9 6 0 1.194858 -0.731373 0.239720 10 1 0 1.359537 -0.762673 1.329689 11 1 0 2.036061 -1.272120 -0.207514 12 6 0 1.194870 0.731354 -0.239720 13 1 0 1.359550 0.762650 -1.329689 14 1 0 2.036082 1.272086 0.207514 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0564068 5.0459116 2.6755332 1|1| IMPERIAL COLLEGE-CHWS-138|FOpt|RB3LYP|6-31G(d,p)|C6H8|YF2715|18-D ec-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-0.46439628,0.66563467,0.|C,-0. 46439628,-0.78651033,-0.208348|C,0.68171472,-1.48534533,-0.16829|C,0.6 8171572,1.36446867,-0.040057|H,-1.41412028,1.16677367,0.168775|H,-1.41 412028,-1.28764833,-0.377123|H,0.67923772,-2.56582633,-0.288792|H,0.67 923972,2.44494967,0.080445|C,1.99013772,0.67092467,-0.343894|H,2.15481 772,0.70222267,-1.433863|H,2.83134572,1.21166367,0.10334|C,1.99013772, -0.79180233,0.135546|H,2.15481672,-0.82310033,1.225515|H,2.83134472,-1 .33254233,-0.311688||Version=EM64W-G09RevD.01|State=1-A|HF=-233.430962 4|RMSD=2.480e-009|RMSF=3.332e-005|Dipole=0.1548667,-0.0000002,-0.00000 01|Quadrupole=1.1388717,0.8879355,-2.0268072,-0.0000024,-0.0000009,0.2 811046|PG=C01 [X(C6H8)]||@ THERE IS MUCH PLEASURE TO BE GAINED FROM USELESS KNOWLEDGE -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 18 17:29:21 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=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: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\631\yf631cyc.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.46439628,0.66563467,0. C,0,-0.46439628,-0.78651033,-0.208348 C,0,0.68171472,-1.48534533,-0.16829 C,0,0.68171572,1.36446867,-0.040057 H,0,-1.41412028,1.16677367,0.168775 H,0,-1.41412028,-1.28764833,-0.377123 H,0,0.67923772,-2.56582633,-0.288792 H,0,0.67923972,2.44494967,0.080445 C,0,1.99013772,0.67092467,-0.343894 H,0,2.15481772,0.70222267,-1.433863 H,0,2.83134572,1.21166367,0.10334 C,0,1.99013772,-0.79180233,0.135546 H,0,2.15481672,-0.82310033,1.225515 H,0,2.83134472,-1.33254233,-0.311688 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.467 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.343 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.087 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.343 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.087 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0872 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5117 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0872 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.5117 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1028 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0955 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5393 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1028 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0955 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.7209 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.581 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.688 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.721 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 118.581 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.688 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 120.7912 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.3921 calculate D2E/DX2 analytically ! ! A9 A(7,3,12) 118.6984 calculate D2E/DX2 analytically ! ! A10 A(1,4,8) 120.7912 calculate D2E/DX2 analytically ! ! A11 A(1,4,9) 120.3921 calculate D2E/DX2 analytically ! ! A12 A(8,4,9) 118.6984 calculate D2E/DX2 analytically ! ! A13 A(4,9,10) 108.3536 calculate D2E/DX2 analytically ! ! A14 A(4,9,11) 110.8619 calculate D2E/DX2 analytically ! ! A15 A(4,9,12) 111.9228 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.9521 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.5614 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.9928 calculate D2E/DX2 analytically ! ! A19 A(3,12,9) 111.9228 calculate D2E/DX2 analytically ! ! A20 A(3,12,13) 108.3536 calculate D2E/DX2 analytically ! ! A21 A(3,12,14) 110.8619 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.5614 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.9929 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 105.9522 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 13.8203 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -167.3244 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -167.3243 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 11.531 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 177.9001 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) 1.906 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,8) -0.931 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,9) -176.9252 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,7) 177.9001 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 1.9059 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,7) -0.931 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,12) -176.9252 calculate D2E/DX2 analytically ! ! D13 D(2,3,12,9) -30.0486 calculate D2E/DX2 analytically ! ! D14 D(2,3,12,13) 90.8671 calculate D2E/DX2 analytically ! ! D15 D(2,3,12,14) -153.2641 calculate D2E/DX2 analytically ! ! D16 D(7,3,12,9) 153.8743 calculate D2E/DX2 analytically ! ! D17 D(7,3,12,13) -85.21 calculate D2E/DX2 analytically ! ! D18 D(7,3,12,14) 30.6588 calculate D2E/DX2 analytically ! ! D19 D(1,4,9,10) 90.867 calculate D2E/DX2 analytically ! ! D20 D(1,4,9,11) -153.2641 calculate D2E/DX2 analytically ! ! D21 D(1,4,9,12) -30.0488 calculate D2E/DX2 analytically ! ! D22 D(8,4,9,10) -85.21 calculate D2E/DX2 analytically ! ! D23 D(8,4,9,11) 30.6589 calculate D2E/DX2 analytically ! ! D24 D(8,4,9,12) 153.8742 calculate D2E/DX2 analytically ! ! D25 D(4,9,12,3) 42.1894 calculate D2E/DX2 analytically ! ! D26 D(4,9,12,13) -78.0238 calculate D2E/DX2 analytically ! ! D27 D(4,9,12,14) 165.8945 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,3) -78.0239 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 161.7629 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) 45.6813 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,3) 165.8945 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) 45.6814 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) -70.4003 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 -0.464396 0.665635 0.000000 2 6 0 -0.464396 -0.786510 -0.208348 3 6 0 0.681715 -1.485345 -0.168290 4 6 0 0.681716 1.364469 -0.040057 5 1 0 -1.414120 1.166774 0.168775 6 1 0 -1.414120 -1.287648 -0.377123 7 1 0 0.679238 -2.565826 -0.288792 8 1 0 0.679240 2.444950 0.080445 9 6 0 1.990138 0.670925 -0.343894 10 1 0 2.154818 0.702223 -1.433863 11 1 0 2.831346 1.211664 0.103340 12 6 0 1.990138 -0.791802 0.135546 13 1 0 2.154817 -0.823100 1.225515 14 1 0 2.831345 -1.332542 -0.311688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467015 0.000000 3 C 2.443073 1.342961 0.000000 4 C 1.342962 2.443073 2.852698 0.000000 5 H 1.087015 2.204431 3.397039 2.115472 0.000000 6 H 2.204430 1.087014 2.115472 3.397038 2.514397 7 H 3.440006 2.116680 1.087183 3.938159 4.303931 8 H 2.116681 3.440006 3.938159 1.087183 2.454321 9 C 2.478513 2.857836 2.528301 1.511717 3.478170 10 H 2.986232 3.252460 2.925263 2.133376 3.939743 11 H 3.342266 3.866751 3.459560 2.159820 4.246208 12 C 2.857837 2.478513 1.511717 2.528302 3.927607 13 H 3.252460 2.986232 2.133375 2.925262 4.220617 14 H 3.866752 3.342266 2.159820 3.459560 4.949889 6 7 8 9 10 6 H 0.000000 7 H 2.454320 0.000000 8 H 4.303930 5.024362 0.000000 9 C 3.927605 3.492571 2.246260 0.000000 10 H 4.220617 3.764129 2.739992 1.102784 0.000000 11 H 4.949888 4.365177 2.480540 1.095467 1.755054 12 C 3.478170 2.246260 3.492571 1.539296 2.173080 13 H 3.939742 2.739991 3.764129 2.173079 3.065763 14 H 4.246207 2.480540 4.365177 2.173142 2.420172 11 12 13 14 11 H 0.000000 12 C 2.173142 0.000000 13 H 2.420172 1.102783 0.000000 14 H 2.577835 1.095467 1.755054 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259676 -0.726062 -0.104174 2 6 0 -1.259664 0.726083 0.104174 3 6 0 -0.113547 1.424908 0.064116 4 6 0 -0.113570 -1.424906 -0.064117 5 1 0 -2.209405 -1.227193 -0.272949 6 1 0 -2.209383 1.227229 0.272949 7 1 0 -0.116014 2.505389 0.184618 8 1 0 -0.116056 -2.505387 -0.184619 9 6 0 1.194858 -0.731373 0.239720 10 1 0 1.359537 -0.762673 1.329689 11 1 0 2.036061 -1.272120 -0.207514 12 6 0 1.194870 0.731354 -0.239720 13 1 0 1.359550 0.762650 -1.329689 14 1 0 2.036082 1.272086 0.207514 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0564068 5.0459116 2.6755332 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6377638060 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 130 RedAO= T EigKep= 1.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\631\yf631cyc.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=37452126. 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) = -233.430962440 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 130 NOA= 22 NOB= 22 NVA= 108 NVB= 108 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=37386520. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.28D-15 2.22D-09 XBig12= 7.76D+01 6.79D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.28D-15 2.22D-09 XBig12= 1.20D+01 9.33D-01. 42 vectors produced by pass 2 Test12= 5.28D-15 2.22D-09 XBig12= 1.05D-01 8.96D-02. 42 vectors produced by pass 3 Test12= 5.28D-15 2.22D-09 XBig12= 2.03D-04 2.92D-03. 42 vectors produced by pass 4 Test12= 5.28D-15 2.22D-09 XBig12= 1.87D-07 6.93D-05. 23 vectors produced by pass 5 Test12= 5.28D-15 2.22D-09 XBig12= 1.34D-10 1.77D-06. 3 vectors produced by pass 6 Test12= 5.28D-15 2.22D-09 XBig12= 1.29D-13 6.24D-08. InvSVY: IOpt=1 It= 1 EMax= 3.70D-15 Solved reduced A of dimension 236 with 45 vectors. Isotropic polarizability for W= 0.000000 58.27 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18521 -10.18500 -10.18151 -10.18150 -10.17887 Alpha occ. eigenvalues -- -10.17855 -0.83078 -0.73500 -0.73466 -0.61266 Alpha occ. eigenvalues -- -0.58213 -0.49985 -0.48213 -0.43682 -0.41470 Alpha occ. eigenvalues -- -0.40894 -0.38546 -0.36434 -0.32782 -0.31276 Alpha occ. eigenvalues -- -0.29979 -0.20599 Alpha virt. eigenvalues -- -0.01784 0.08652 0.09781 0.13999 0.14112 Alpha virt. eigenvalues -- 0.15357 0.16850 0.17368 0.19482 0.21191 Alpha virt. eigenvalues -- 0.23336 0.25559 0.26916 0.34034 0.40653 Alpha virt. eigenvalues -- 0.47907 0.48110 0.52932 0.55095 0.57775 Alpha virt. eigenvalues -- 0.58451 0.59689 0.60725 0.63630 0.63947 Alpha virt. eigenvalues -- 0.64082 0.65979 0.71864 0.72744 0.76038 Alpha virt. eigenvalues -- 0.81956 0.83004 0.83471 0.84811 0.85550 Alpha virt. eigenvalues -- 0.89225 0.89382 0.92913 0.92919 0.96017 Alpha virt. eigenvalues -- 1.05022 1.05063 1.06343 1.16373 1.24386 Alpha virt. eigenvalues -- 1.31162 1.33500 1.37075 1.40891 1.43133 Alpha virt. eigenvalues -- 1.48103 1.52356 1.65277 1.69655 1.77015 Alpha virt. eigenvalues -- 1.80173 1.83316 1.86668 1.87809 1.88021 Alpha virt. eigenvalues -- 1.90218 1.95501 1.99594 2.02498 2.03020 Alpha virt. eigenvalues -- 2.09185 2.12283 2.17140 2.18192 2.24934 Alpha virt. eigenvalues -- 2.32224 2.33289 2.34749 2.38007 2.39131 Alpha virt. eigenvalues -- 2.44508 2.45564 2.46532 2.47868 2.49270 Alpha virt. eigenvalues -- 2.53066 2.56231 2.59549 2.63513 2.66717 Alpha virt. eigenvalues -- 2.67310 2.70344 2.81993 2.83176 2.88521 Alpha virt. eigenvalues -- 2.89212 3.01503 3.02787 3.25008 3.26121 Alpha virt. eigenvalues -- 3.27043 3.27709 3.31622 3.43025 3.48090 Alpha virt. eigenvalues -- 3.52708 3.76969 4.15477 4.22633 4.31371 Alpha virt. eigenvalues -- 4.51372 4.52834 4.76394 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.783940 0.436890 -0.037084 0.657522 0.371806 -0.046380 2 C 0.436890 4.783940 0.657523 -0.037084 -0.046379 0.371806 3 C -0.037084 0.657523 4.900146 -0.040289 0.005889 -0.048323 4 C 0.657522 -0.037084 -0.040289 4.900146 -0.048323 0.005889 5 H 0.371806 -0.046379 0.005889 -0.048323 0.647008 -0.005581 6 H -0.046380 0.371806 -0.048323 0.005889 -0.005581 0.647008 7 H 0.005022 -0.033906 0.370966 0.000342 -0.000175 -0.008746 8 H -0.033906 0.005021 0.000342 0.370966 -0.008746 -0.000175 9 C -0.040214 -0.026233 -0.028923 0.372381 0.006359 -0.000062 10 H -0.007259 0.003682 0.001484 -0.042279 -0.000177 0.000007 11 H 0.003419 0.000813 0.003845 -0.029560 -0.000155 0.000009 12 C -0.026233 -0.040214 0.372381 -0.028923 -0.000062 0.006359 13 H 0.003682 -0.007259 -0.042279 0.001484 0.000007 -0.000177 14 H 0.000813 0.003419 -0.029560 0.003845 0.000009 -0.000155 7 8 9 10 11 12 1 C 0.005022 -0.033906 -0.040214 -0.007259 0.003419 -0.026233 2 C -0.033906 0.005021 -0.026233 0.003682 0.000813 -0.040214 3 C 0.370966 0.000342 -0.028923 0.001484 0.003845 0.372381 4 C 0.000342 0.370966 0.372381 -0.042279 -0.029560 -0.028923 5 H -0.000175 -0.008746 0.006359 -0.000177 -0.000155 -0.000062 6 H -0.008746 -0.000175 -0.000062 0.000007 0.000009 0.006359 7 H 0.633083 0.000013 0.003736 0.000056 -0.000151 -0.050097 8 H 0.000013 0.633083 -0.050097 0.002492 -0.004967 0.003736 9 C 0.003736 -0.050097 4.928671 0.369889 0.372797 0.373210 10 H 0.000056 0.002492 0.369889 0.636604 -0.037951 -0.036823 11 H -0.000151 -0.004967 0.372797 -0.037951 0.634358 -0.032684 12 C -0.050097 0.003736 0.373210 -0.036823 -0.032684 4.928672 13 H 0.002492 0.000056 -0.036823 0.006896 -0.007830 0.369889 14 H -0.004967 -0.000151 -0.032684 -0.007830 -0.000022 0.372797 13 14 1 C 0.003682 0.000813 2 C -0.007259 0.003419 3 C -0.042279 -0.029560 4 C 0.001484 0.003845 5 H 0.000007 0.000009 6 H -0.000177 -0.000155 7 H 0.002492 -0.004967 8 H 0.000056 -0.000151 9 C -0.036823 -0.032684 10 H 0.006896 -0.007830 11 H -0.007830 -0.000022 12 C 0.369889 0.372797 13 H 0.636604 -0.037951 14 H -0.037951 0.634357 Mulliken charges: 1 1 C -0.072018 2 C -0.072018 3 C -0.086117 4 C -0.086117 5 H 0.078521 6 H 0.078521 7 H 0.082333 8 H 0.082333 9 C -0.212009 10 H 0.111209 11 H 0.098081 12 C -0.212009 13 H 0.111209 14 H 0.098081 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006503 2 C 0.006503 3 C -0.003784 4 C -0.003784 9 C -0.002719 12 C -0.002719 APT charges: 1 1 C -0.000907 2 C -0.000907 3 C -0.030784 4 C -0.030784 5 H 0.002924 6 H 0.002924 7 H -0.000654 8 H -0.000654 9 C 0.100430 10 H -0.041703 11 H -0.029306 12 C 0.100430 13 H -0.041703 14 H -0.029305 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002017 2 C 0.002017 3 C -0.031438 4 C -0.031439 9 C 0.029421 12 C 0.029422 Electronic spatial extent (au): = 507.9808 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3936 Y= 0.0000 Z= 0.0000 Tot= 0.3936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2672 YY= -34.6047 ZZ= -38.5252 XY= 0.0000 XZ= 0.0000 YZ= 0.3781 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5318 YY= 1.1943 ZZ= -2.7261 XY= 0.0000 XZ= 0.0000 YZ= 0.3781 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6077 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2430 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6335 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6890 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.0769 YYYY= -295.9887 ZZZZ= -60.8759 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0001 YYYZ= 4.0663 ZZZX= 0.0000 ZZZY= -1.8755 XXYY= -102.1689 XXZZ= -65.2796 YYZZ= -67.1239 XXYZ= 2.9427 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.186377638060D+02 E-N=-9.771062197236D+02 KE= 2.310933667507D+02 Exact polarizability: 69.787 0.000 69.792 0.000 1.553 35.244 Approx polarizability: 106.306 0.000 106.638 0.000 2.368 52.208 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 --- -14.0692 -8.1916 -7.7665 -0.0010 -0.0009 -0.0008 Low frequencies --- 188.7382 300.2673 479.9518 Diagonal vibrational polarizability: 0.9984216 1.1354140 3.8313823 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 -- 188.7382 300.2669 479.9518 Red. masses -- 1.7759 2.2019 2.7124 Frc consts -- 0.0373 0.1170 0.3681 IR Inten -- 0.5523 0.7599 5.0682 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.09 -0.02 -0.03 0.13 -0.11 -0.10 -0.04 2 6 0.02 -0.01 0.09 0.02 -0.03 0.13 0.11 -0.10 -0.04 3 6 0.02 -0.01 0.05 0.00 0.00 -0.18 0.09 -0.05 0.05 4 6 0.02 0.01 -0.05 0.00 0.00 -0.18 -0.09 -0.05 0.05 5 1 0.04 0.04 -0.24 -0.04 0.01 0.13 -0.17 -0.06 0.15 6 1 0.04 -0.04 0.24 0.04 0.01 0.13 0.17 -0.06 0.15 7 1 0.06 -0.02 0.17 -0.05 0.03 -0.45 -0.04 -0.08 0.34 8 1 0.06 0.02 -0.17 0.05 0.03 -0.45 0.04 -0.08 0.34 9 6 -0.04 0.05 0.14 -0.05 0.01 0.04 -0.13 0.13 -0.07 10 1 -0.29 0.29 0.18 -0.34 0.08 0.09 -0.31 0.33 -0.03 11 1 0.07 0.00 0.41 0.07 0.00 0.29 -0.09 0.00 0.19 12 6 -0.04 -0.05 -0.14 0.05 0.01 0.04 0.13 0.13 -0.07 13 1 -0.29 -0.29 -0.18 0.34 0.08 0.09 0.31 0.33 -0.03 14 1 0.07 0.00 -0.41 -0.07 0.00 0.29 0.09 0.00 0.19 4 5 6 A A A Frequencies -- 519.3549 572.1180 674.3321 Red. masses -- 2.1477 5.4071 1.2854 Frc consts -- 0.3413 1.0428 0.3444 IR Inten -- 0.2293 0.1712 49.2689 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.17 0.21 -0.03 -0.03 0.05 0.04 -0.02 2 6 0.00 0.02 -0.17 0.21 0.03 0.03 -0.05 0.04 -0.02 3 6 0.03 0.00 0.15 0.00 0.34 -0.01 -0.04 0.01 -0.06 4 6 0.03 0.00 -0.15 0.00 -0.34 0.01 0.04 0.01 -0.06 5 1 -0.04 -0.08 0.52 0.06 0.22 0.05 0.03 -0.07 0.43 6 1 -0.04 0.08 -0.52 0.06 -0.22 -0.05 -0.03 -0.07 0.43 7 1 0.01 0.01 -0.02 -0.07 0.36 -0.19 0.10 -0.05 0.45 8 1 0.01 -0.01 0.02 -0.07 -0.36 0.19 -0.10 -0.05 0.45 9 6 -0.01 0.02 -0.01 -0.19 -0.06 -0.03 0.02 -0.04 -0.01 10 1 -0.31 0.07 0.04 -0.18 -0.07 -0.03 -0.19 -0.01 0.03 11 1 0.13 0.05 0.23 -0.03 0.20 -0.03 0.13 -0.01 0.16 12 6 -0.01 -0.02 0.01 -0.19 0.06 0.03 -0.02 -0.04 -0.01 13 1 -0.31 -0.07 -0.04 -0.18 0.07 0.03 0.19 -0.01 0.03 14 1 0.13 -0.05 -0.23 -0.03 -0.20 0.03 -0.13 -0.01 0.16 7 8 9 A A A Frequencies -- 761.6411 781.7389 856.6357 Red. masses -- 1.6511 1.4972 3.3185 Frc consts -- 0.5643 0.5391 1.4348 IR Inten -- 8.4102 0.7314 0.5898 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.06 0.02 -0.01 -0.04 0.12 0.08 0.02 0.04 2 6 -0.09 0.06 0.02 -0.01 0.04 -0.12 0.08 -0.02 -0.04 3 6 -0.02 -0.05 0.08 -0.01 0.05 -0.03 0.10 -0.13 -0.03 4 6 0.02 -0.05 0.08 -0.01 -0.05 0.03 0.10 0.13 0.03 5 1 0.13 0.06 -0.24 0.02 0.03 -0.26 0.14 -0.05 -0.05 6 1 -0.13 0.06 -0.24 0.02 -0.03 0.26 0.14 0.05 0.05 7 1 0.06 -0.02 -0.16 0.07 -0.02 0.62 0.31 -0.15 0.06 8 1 -0.06 -0.02 -0.16 0.07 0.02 -0.62 0.31 0.15 -0.06 9 6 0.01 -0.03 -0.09 0.00 -0.01 0.03 -0.20 0.16 -0.06 10 1 -0.22 0.42 -0.04 0.11 0.00 0.01 0.05 0.04 -0.10 11 1 0.13 -0.16 0.31 -0.03 -0.01 -0.04 -0.25 0.29 -0.30 12 6 -0.01 -0.03 -0.09 0.00 0.01 -0.03 -0.20 -0.16 0.06 13 1 0.22 0.42 -0.04 0.11 0.00 -0.01 0.05 -0.04 0.10 14 1 -0.13 -0.16 0.31 -0.03 0.01 0.04 -0.25 -0.29 0.30 10 11 12 A A A Frequencies -- 935.6421 969.1879 973.9463 Red. masses -- 2.2530 2.7499 1.3338 Frc consts -- 1.1621 1.5219 0.7454 IR Inten -- 5.5507 0.6703 2.2058 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.01 0.12 0.20 0.06 -0.03 -0.01 -0.08 2 6 -0.05 -0.04 0.01 0.12 -0.20 -0.06 0.03 -0.01 -0.08 3 6 -0.08 0.14 0.03 -0.05 -0.09 0.00 0.01 0.04 0.07 4 6 0.08 0.14 0.03 -0.05 0.09 0.00 -0.01 0.04 0.07 5 1 0.18 -0.24 -0.07 0.04 0.38 0.05 -0.07 -0.12 0.50 6 1 -0.18 -0.24 -0.07 0.04 -0.38 -0.05 0.07 -0.12 0.50 7 1 -0.23 0.15 0.04 -0.42 -0.11 0.11 -0.06 0.09 -0.43 8 1 0.23 0.15 0.04 -0.42 0.11 -0.11 0.06 0.09 -0.43 9 6 -0.15 -0.05 -0.03 -0.03 -0.08 0.04 0.03 -0.02 0.00 10 1 -0.14 -0.16 -0.03 -0.05 -0.12 0.04 0.02 0.09 0.01 11 1 -0.33 -0.34 -0.04 -0.11 -0.19 0.02 0.02 -0.08 0.05 12 6 0.15 -0.05 -0.03 -0.03 0.08 -0.04 -0.03 -0.02 0.00 13 1 0.14 -0.16 -0.03 -0.05 0.12 -0.04 -0.02 0.09 0.01 14 1 0.33 -0.34 -0.04 -0.11 0.19 -0.02 -0.02 -0.08 0.05 13 14 15 A A A Frequencies -- 990.5617 1009.9706 1045.8304 Red. masses -- 1.2497 3.1859 2.0091 Frc consts -- 0.7225 1.9147 1.2947 IR Inten -- 0.0309 2.5930 1.2007 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.08 -0.16 -0.09 0.02 -0.01 -0.02 0.01 2 6 0.01 -0.02 0.08 0.16 -0.09 0.02 -0.01 0.02 -0.01 3 6 -0.02 0.01 -0.05 -0.01 0.17 -0.01 0.01 0.02 0.11 4 6 -0.02 -0.01 0.05 0.01 0.17 -0.01 0.01 -0.02 -0.11 5 1 -0.07 -0.05 0.57 -0.13 -0.03 -0.33 -0.04 0.00 0.12 6 1 -0.07 0.05 -0.57 0.13 -0.03 -0.33 -0.04 0.00 -0.12 7 1 0.04 -0.04 0.39 0.00 0.14 0.23 0.01 0.05 -0.16 8 1 0.04 0.04 -0.39 0.00 0.14 0.23 0.01 -0.05 0.16 9 6 0.00 0.02 0.01 0.16 -0.09 -0.03 -0.02 0.00 0.18 10 1 0.07 0.04 0.00 -0.09 0.20 0.02 0.48 -0.11 0.09 11 1 -0.01 0.03 -0.03 0.25 -0.18 0.25 -0.27 -0.01 -0.29 12 6 0.00 -0.02 -0.01 -0.16 -0.09 -0.03 -0.02 0.00 -0.18 13 1 0.07 -0.04 0.00 0.09 0.20 0.02 0.48 0.11 -0.09 14 1 -0.01 -0.03 0.03 -0.25 -0.18 0.25 -0.27 0.01 0.29 16 17 18 A A A Frequencies -- 1073.7026 1176.8796 1191.6854 Red. masses -- 1.6883 1.0336 1.1395 Frc consts -- 1.1467 0.8435 0.9535 IR Inten -- 2.0870 0.0228 4.2568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 2 6 -0.01 -0.06 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 3 6 -0.05 0.04 0.03 0.00 0.01 0.00 0.00 0.00 -0.06 4 6 -0.05 -0.04 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 5 1 -0.15 0.34 -0.05 -0.22 0.39 0.03 0.03 -0.06 0.05 6 1 -0.15 -0.34 0.05 -0.22 -0.39 -0.03 -0.03 -0.06 0.05 7 1 -0.17 0.05 -0.04 0.42 0.02 -0.04 0.11 -0.01 0.08 8 1 -0.17 -0.05 0.04 0.42 -0.02 0.04 -0.11 -0.01 0.08 9 6 0.06 0.13 -0.02 0.01 0.02 -0.02 -0.01 -0.01 0.05 10 1 0.19 0.26 -0.04 -0.05 -0.01 -0.01 0.38 0.48 0.00 11 1 0.19 0.38 -0.08 -0.16 -0.30 0.04 -0.20 -0.23 -0.05 12 6 0.06 -0.13 0.02 0.01 -0.02 0.02 0.01 -0.01 0.05 13 1 0.19 -0.26 0.04 -0.05 0.01 0.01 -0.38 0.48 0.00 14 1 0.19 -0.38 0.08 -0.16 0.30 -0.04 0.20 -0.23 -0.05 19 20 21 A A A Frequencies -- 1207.8571 1273.2781 1360.0114 Red. masses -- 1.0981 1.2082 1.2920 Frc consts -- 0.9439 1.1540 1.4080 IR Inten -- 0.7599 4.9940 0.5291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.01 -0.03 0.01 0.00 0.02 -0.04 -0.01 2 6 0.02 0.03 -0.01 -0.03 -0.01 0.00 -0.02 -0.04 -0.01 3 6 -0.04 -0.03 -0.01 0.03 -0.02 -0.02 -0.05 -0.01 0.00 4 6 0.04 -0.03 -0.01 0.03 0.02 0.02 0.05 -0.01 0.00 5 1 -0.21 0.37 0.05 -0.13 0.19 0.00 -0.15 0.29 0.03 6 1 0.21 0.37 0.05 -0.13 -0.19 0.00 0.15 0.29 0.03 7 1 -0.53 -0.04 0.07 0.21 -0.02 0.00 0.33 -0.01 -0.04 8 1 0.53 -0.04 0.07 0.21 0.02 0.00 -0.33 -0.01 -0.04 9 6 0.00 -0.02 0.00 -0.01 -0.06 0.05 0.06 0.07 0.00 10 1 0.04 0.05 0.00 -0.10 -0.37 0.06 -0.12 -0.19 0.02 11 1 -0.05 -0.12 0.02 0.27 0.41 0.00 -0.23 -0.40 0.03 12 6 0.00 -0.02 0.00 -0.01 0.06 -0.05 -0.06 0.07 0.00 13 1 -0.04 0.05 0.00 -0.10 0.37 -0.06 0.12 -0.19 0.02 14 1 0.05 -0.12 0.02 0.27 -0.41 0.00 0.23 -0.40 0.03 22 23 24 A A A Frequencies -- 1369.3483 1409.6818 1448.0094 Red. masses -- 1.5829 1.5845 1.6796 Frc consts -- 1.7487 1.8552 2.0750 IR Inten -- 2.2934 1.4450 0.1129 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.01 0.06 0.01 0.01 0.13 0.02 2 6 0.02 0.01 0.00 0.01 0.06 0.01 0.01 -0.13 -0.02 3 6 -0.03 0.03 -0.01 0.09 -0.04 -0.02 -0.10 0.04 0.02 4 6 -0.03 -0.03 0.01 -0.09 -0.04 -0.02 -0.10 -0.04 -0.02 5 1 0.06 -0.08 -0.02 0.23 -0.38 -0.03 0.28 -0.35 -0.03 6 1 0.06 0.08 0.02 -0.23 -0.38 -0.03 0.28 0.35 0.03 7 1 -0.14 0.02 0.02 -0.31 -0.06 0.04 0.48 0.05 -0.06 8 1 -0.14 -0.02 -0.02 0.31 -0.06 0.04 0.48 -0.05 0.06 9 6 0.05 0.14 0.03 0.09 0.06 0.01 0.01 0.00 0.00 10 1 -0.26 -0.59 0.05 -0.11 -0.12 0.03 0.11 -0.02 -0.01 11 1 -0.12 -0.10 -0.01 -0.15 -0.34 0.02 0.08 0.04 0.08 12 6 0.05 -0.14 -0.03 -0.09 0.06 0.01 0.01 0.00 0.00 13 1 -0.26 0.59 -0.05 0.11 -0.12 0.03 0.11 0.02 0.01 14 1 -0.12 0.10 0.01 0.15 -0.34 0.02 0.08 -0.04 -0.08 25 26 27 A A A Frequencies -- 1481.5699 1493.3530 1657.2684 Red. masses -- 1.0792 1.1103 7.1871 Frc consts -- 1.3957 1.4589 11.6303 IR Inten -- 1.7631 2.1687 1.6865 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.01 0.00 -0.25 0.28 0.01 2 6 0.01 0.01 0.00 0.00 -0.01 0.00 -0.25 -0.28 -0.01 3 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.33 0.16 -0.03 4 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.33 -0.16 0.03 5 1 0.01 -0.03 0.00 0.03 -0.03 -0.01 -0.05 -0.18 -0.04 6 1 -0.01 -0.03 0.00 0.03 0.03 0.01 -0.05 0.18 0.04 7 1 0.00 0.00 0.00 0.07 0.01 -0.01 -0.24 0.19 0.07 8 1 0.00 0.00 0.00 0.07 -0.01 0.01 -0.24 -0.19 -0.07 9 6 -0.04 0.03 -0.03 0.05 -0.03 0.03 -0.03 0.03 -0.02 10 1 0.42 -0.24 -0.09 -0.43 0.22 0.09 -0.09 -0.02 0.01 11 1 0.16 -0.11 0.47 -0.15 0.10 -0.47 -0.20 -0.19 -0.07 12 6 0.04 0.03 -0.03 0.05 0.03 -0.03 -0.03 -0.03 0.02 13 1 -0.42 -0.24 -0.09 -0.43 -0.22 -0.09 -0.09 0.02 -0.01 14 1 -0.16 -0.11 0.47 -0.15 -0.10 0.47 -0.20 0.19 0.07 28 29 30 A A A Frequencies -- 1721.1333 2979.1743 2989.7768 Red. masses -- 5.4430 1.0744 1.0696 Frc consts -- 9.4999 5.6182 5.6329 IR Inten -- 0.4853 15.3448 60.3404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.41 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.41 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 -0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 0.01 0.00 9 6 -0.04 0.01 0.00 -0.01 0.01 -0.05 -0.02 0.01 -0.05 10 1 -0.07 0.01 0.01 0.10 -0.02 0.69 0.09 -0.01 0.67 11 1 -0.12 -0.03 -0.10 0.05 -0.03 -0.04 0.14 -0.09 -0.09 12 6 0.04 0.01 0.00 -0.01 -0.01 0.05 0.02 0.01 -0.05 13 1 0.07 0.01 0.01 0.10 0.02 -0.69 -0.09 -0.01 0.67 14 1 0.12 -0.03 -0.10 0.05 0.03 0.04 -0.14 -0.09 -0.09 31 32 33 A A A Frequencies -- 3074.6410 3074.7733 3164.2268 Red. masses -- 1.0868 1.0928 1.0837 Frc consts -- 6.0532 6.0873 6.3926 IR Inten -- 39.2458 24.3698 0.1449 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 -0.04 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.48 0.26 0.09 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.48 0.26 0.09 7 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.43 -0.05 8 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.43 -0.05 9 6 0.04 -0.03 -0.03 -0.04 0.03 0.04 0.00 0.00 0.00 10 1 0.02 -0.01 0.06 -0.04 0.01 -0.17 0.00 0.00 -0.01 11 1 -0.54 0.35 0.29 0.52 -0.33 -0.28 0.02 -0.01 -0.01 12 6 0.04 0.03 0.03 0.04 0.03 0.04 0.00 0.00 0.00 13 1 0.02 0.01 -0.06 0.04 0.01 -0.17 0.00 0.00 -0.01 14 1 -0.53 -0.34 -0.29 -0.53 -0.34 -0.29 -0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 3171.0679 3185.8415 3195.0755 Red. masses -- 1.0860 1.0969 1.0992 Frc consts -- 6.4339 6.5593 6.6111 IR Inten -- 6.0620 53.1374 21.6878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 -0.04 -0.01 -0.01 -0.05 -0.02 -0.01 2 6 -0.03 0.02 0.01 0.04 -0.01 -0.01 -0.05 0.02 0.01 3 6 0.00 -0.05 -0.01 0.00 -0.05 -0.01 0.00 0.04 0.00 4 6 0.00 0.05 0.01 0.00 -0.05 -0.01 0.00 -0.04 0.00 5 1 0.35 0.19 0.06 0.38 0.20 0.07 0.50 0.27 0.09 6 1 0.35 -0.19 -0.06 -0.38 0.20 0.07 0.50 -0.27 -0.09 7 1 0.00 0.57 0.06 0.00 0.55 0.06 0.00 -0.40 -0.04 8 1 0.00 -0.57 -0.06 0.00 0.55 0.06 0.00 0.40 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 0.03 -0.02 -0.01 -0.02 0.01 0.01 -0.02 0.01 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.03 0.02 0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 356.92168 357.66406 674.53515 X 1.00000 -0.00006 0.00000 Y 0.00006 1.00000 0.00118 Z 0.00000 -0.00118 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24267 0.24217 0.12841 Rotational constants (GHZ): 5.05641 5.04591 2.67553 Zero-point vibrational energy 321545.9 (Joules/Mol) 76.85131 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 271.55 432.02 690.54 747.23 823.15 (Kelvin) 970.21 1095.83 1124.75 1232.51 1346.18 1394.44 1401.29 1425.20 1453.12 1504.71 1544.82 1693.27 1714.57 1737.83 1831.96 1956.75 1970.18 2028.22 2083.36 2131.65 2148.60 2384.44 2476.32 4286.36 4301.62 4423.72 4423.91 4552.61 4562.45 4583.71 4597.00 Zero-point correction= 0.122470 (Hartree/Particle) Thermal correction to Energy= 0.127659 Thermal correction to Enthalpy= 0.128603 Thermal correction to Gibbs Free Energy= 0.094208 Sum of electronic and zero-point Energies= -233.308492 Sum of electronic and thermal Energies= -233.303303 Sum of electronic and thermal Enthalpies= -233.302359 Sum of electronic and thermal Free Energies= -233.336754 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.107 20.038 72.390 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.957 Vibrational 78.330 14.077 7.378 Vibration 1 0.633 1.855 2.240 Vibration 2 0.693 1.673 1.415 Vibration 3 0.836 1.295 0.710 Vibration 4 0.874 1.207 0.611 Vibration 5 0.928 1.092 0.500 Q Log10(Q) Ln(Q) Total Bot 0.464790D-43 -43.332743 -99.777329 Total V=0 0.999055D+13 12.999589 29.932661 Vib (Bot) 0.157139D-55 -55.803716 -128.492804 Vib (Bot) 1 0.106090D+01 0.025674 0.059116 Vib (Bot) 2 0.633264D+00 -0.198415 -0.456868 Vib (Bot) 3 0.348480D+00 -0.457822 -1.054175 Vib (Bot) 4 0.310981D+00 -0.507267 -1.168025 Vib (Bot) 5 0.268447D+00 -0.571142 -1.315102 Vib (V=0) 0.337767D+01 0.528617 1.217185 Vib (V=0) 1 0.167282D+01 0.223449 0.514510 Vib (V=0) 2 0.130686D+01 0.116229 0.267627 Vib (V=0) 3 0.110946D+01 0.045111 0.103871 Vib (V=0) 4 0.108882D+01 0.036956 0.085095 Vib (V=0) 5 0.106751D+01 0.028371 0.065326 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105044D+06 5.021373 11.562138 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080526 -0.000047839 -0.000004052 2 6 -0.000080791 0.000048101 0.000004140 3 6 0.000048185 -0.000024200 -0.000012948 4 6 0.000047816 0.000024123 0.000012775 5 1 -0.000008612 0.000022959 -0.000003403 6 1 -0.000008882 -0.000023155 0.000003354 7 1 -0.000017146 -0.000009948 -0.000001721 8 1 -0.000017137 0.000009946 0.000001740 9 6 0.000043970 -0.000088039 0.000018647 10 1 0.000009874 -0.000000296 -0.000015465 11 1 0.000004818 -0.000005799 -0.000005579 12 6 0.000043438 0.000088050 -0.000018558 13 1 0.000010030 0.000000314 0.000015538 14 1 0.000004963 0.000005783 0.000005532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088050 RMS 0.000033330 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000084551 RMS 0.000022434 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 --- 0.00255 0.00700 0.01188 0.01706 0.01816 Eigenvalues --- 0.02540 0.02637 0.03751 0.04043 0.04422 Eigenvalues --- 0.05127 0.07425 0.07898 0.09237 0.10022 Eigenvalues --- 0.10931 0.11351 0.12308 0.12339 0.17999 Eigenvalues --- 0.18245 0.20080 0.25811 0.27195 0.28324 Eigenvalues --- 0.31735 0.31893 0.32847 0.33583 0.33831 Eigenvalues --- 0.35676 0.35709 0.35799 0.35866 0.56419 Eigenvalues --- 0.57522 Angle between quadratic step and forces= 53.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014655 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77226 -0.00001 0.00000 -0.00005 -0.00005 2.77221 R2 2.53783 0.00008 0.00000 0.00016 0.00016 2.53799 R3 2.05416 0.00002 0.00000 0.00004 0.00004 2.05420 R4 2.53783 0.00008 0.00000 0.00016 0.00016 2.53799 R5 2.05416 0.00002 0.00000 0.00004 0.00004 2.05420 R6 2.05448 0.00001 0.00000 0.00003 0.00003 2.05451 R7 2.85673 0.00006 0.00000 0.00018 0.00018 2.85691 R8 2.05448 0.00001 0.00000 0.00003 0.00003 2.05451 R9 2.85673 0.00006 0.00000 0.00018 0.00018 2.85691 R10 2.08396 0.00002 0.00000 0.00005 0.00005 2.08401 R11 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 R12 2.90885 -0.00007 0.00000 -0.00033 -0.00033 2.90852 R13 2.08396 0.00002 0.00000 0.00005 0.00005 2.08401 R14 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A1 2.10698 -0.00002 0.00000 -0.00009 -0.00009 2.10689 A2 2.06963 0.00003 0.00000 0.00023 0.00023 2.06986 A3 2.10640 0.00000 0.00000 -0.00015 -0.00015 2.10625 A4 2.10698 -0.00002 0.00000 -0.00009 -0.00009 2.10689 A5 2.06963 0.00003 0.00000 0.00023 0.00023 2.06986 A6 2.10640 0.00000 0.00000 -0.00015 -0.00015 2.10625 A7 2.10820 -0.00003 0.00000 -0.00022 -0.00022 2.10798 A8 2.10124 0.00003 0.00000 0.00012 0.00012 2.10135 A9 2.07168 0.00001 0.00000 0.00009 0.00009 2.07177 A10 2.10820 -0.00003 0.00000 -0.00022 -0.00022 2.10798 A11 2.10124 0.00003 0.00000 0.00012 0.00012 2.10135 A12 2.07168 0.00001 0.00000 0.00009 0.00009 2.07177 A13 1.89113 0.00000 0.00000 -0.00002 -0.00002 1.89111 A14 1.93491 0.00001 0.00000 0.00003 0.00003 1.93494 A15 1.95342 0.00000 0.00000 -0.00004 -0.00004 1.95338 A16 1.84921 0.00000 0.00000 -0.00006 -0.00006 1.84915 A17 1.91221 0.00000 0.00000 0.00005 0.00005 1.91226 A18 1.91974 -0.00001 0.00000 0.00004 0.00004 1.91977 A19 1.95342 0.00000 0.00000 -0.00004 -0.00004 1.95338 A20 1.89113 0.00000 0.00000 -0.00002 -0.00002 1.89111 A21 1.93491 0.00001 0.00000 0.00003 0.00003 1.93494 A22 1.91221 0.00000 0.00000 0.00005 0.00005 1.91226 A23 1.91974 -0.00001 0.00000 0.00003 0.00003 1.91977 A24 1.84921 0.00000 0.00000 -0.00006 -0.00006 1.84915 D1 0.24121 -0.00001 0.00000 -0.00031 -0.00031 0.24090 D2 -2.92036 -0.00001 0.00000 -0.00030 -0.00030 -2.92066 D3 -2.92036 -0.00001 0.00000 -0.00030 -0.00030 -2.92066 D4 0.20125 -0.00001 0.00000 -0.00029 -0.00029 0.20097 D5 3.10494 0.00000 0.00000 0.00007 0.00007 3.10501 D6 0.03327 0.00000 0.00000 0.00022 0.00022 0.03349 D7 -0.01625 0.00000 0.00000 0.00005 0.00005 -0.01620 D8 -3.08793 0.00000 0.00000 0.00021 0.00021 -3.08772 D9 3.10494 0.00000 0.00000 0.00007 0.00007 3.10501 D10 0.03326 0.00000 0.00000 0.00022 0.00022 0.03349 D11 -0.01625 0.00000 0.00000 0.00005 0.00005 -0.01620 D12 -3.08793 0.00000 0.00000 0.00021 0.00021 -3.08772 D13 -0.52445 -0.00001 0.00000 -0.00016 -0.00016 -0.52461 D14 1.58593 0.00000 0.00000 -0.00014 -0.00014 1.58579 D15 -2.67496 0.00000 0.00000 -0.00020 -0.00020 -2.67516 D16 2.68561 -0.00001 0.00000 0.00000 0.00000 2.68561 D17 -1.48720 0.00000 0.00000 0.00003 0.00003 -1.48717 D18 0.53510 0.00000 0.00000 -0.00004 -0.00004 0.53506 D19 1.58593 0.00000 0.00000 -0.00014 -0.00014 1.58579 D20 -2.67496 0.00000 0.00000 -0.00020 -0.00020 -2.67516 D21 -0.52445 -0.00001 0.00000 -0.00016 -0.00016 -0.52461 D22 -1.48719 0.00000 0.00000 0.00003 0.00003 -1.48717 D23 0.53510 0.00000 0.00000 -0.00004 -0.00004 0.53506 D24 2.68561 -0.00001 0.00000 0.00000 0.00000 2.68561 D25 0.73634 0.00000 0.00000 0.00004 0.00004 0.73638 D26 -1.36177 -0.00001 0.00000 0.00005 0.00005 -1.36172 D27 2.89541 0.00000 0.00000 0.00007 0.00007 2.89548 D28 -1.36177 -0.00001 0.00000 0.00005 0.00005 -1.36172 D29 2.82330 -0.00001 0.00000 0.00006 0.00006 2.82336 D30 0.79729 0.00000 0.00000 0.00009 0.00009 0.79737 D31 2.89541 0.00000 0.00000 0.00007 0.00007 2.89548 D32 0.79729 0.00000 0.00000 0.00008 0.00008 0.79737 D33 -1.22872 0.00000 0.00000 0.00011 0.00011 -1.22861 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000480 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-6.517854D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.467 -DE/DX = 0.0 ! ! R2 R(1,4) 1.343 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.087 -DE/DX = 0.0 ! ! R4 R(2,3) 1.343 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.087 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0872 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5117 -DE/DX = 0.0001 ! ! R8 R(4,8) 1.0872 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5117 -DE/DX = 0.0001 ! ! R10 R(9,10) 1.1028 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0955 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5393 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.1028 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0955 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.7209 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.581 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.688 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.721 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.581 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.688 -DE/DX = 0.0 ! ! A7 A(2,3,7) 120.7912 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.3921 -DE/DX = 0.0 ! ! A9 A(7,3,12) 118.6984 -DE/DX = 0.0 ! ! A10 A(1,4,8) 120.7912 -DE/DX = 0.0 ! ! A11 A(1,4,9) 120.3921 -DE/DX = 0.0 ! ! A12 A(8,4,9) 118.6984 -DE/DX = 0.0 ! ! A13 A(4,9,10) 108.3536 -DE/DX = 0.0 ! ! A14 A(4,9,11) 110.8619 -DE/DX = 0.0 ! ! A15 A(4,9,12) 111.9228 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9521 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5614 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9928 -DE/DX = 0.0 ! ! A19 A(3,12,9) 111.9228 -DE/DX = 0.0 ! ! A20 A(3,12,13) 108.3536 -DE/DX = 0.0 ! ! A21 A(3,12,14) 110.8619 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.5614 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.9929 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9522 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 13.8203 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -167.3244 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -167.3243 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 11.531 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 177.9001 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 1.906 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) -0.931 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) -176.9252 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) 177.9001 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 1.9059 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) -0.931 -DE/DX = 0.0 ! ! D12 D(6,2,3,12) -176.9252 -DE/DX = 0.0 ! ! D13 D(2,3,12,9) -30.0486 -DE/DX = 0.0 ! ! D14 D(2,3,12,13) 90.8671 -DE/DX = 0.0 ! ! D15 D(2,3,12,14) -153.2641 -DE/DX = 0.0 ! ! D16 D(7,3,12,9) 153.8743 -DE/DX = 0.0 ! ! D17 D(7,3,12,13) -85.21 -DE/DX = 0.0 ! ! D18 D(7,3,12,14) 30.6588 -DE/DX = 0.0 ! ! D19 D(1,4,9,10) 90.867 -DE/DX = 0.0 ! ! D20 D(1,4,9,11) -153.2641 -DE/DX = 0.0 ! ! D21 D(1,4,9,12) -30.0488 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) -85.21 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) 30.6589 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) 153.8742 -DE/DX = 0.0 ! ! D25 D(4,9,12,3) 42.1894 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) -78.0238 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) 165.8945 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) -78.0239 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 161.7629 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 45.6813 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) 165.8945 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 45.6814 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -70.4003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-138|Freq|RB3LYP|6-31G(d,p)|C6H8|YF2715|18-D ec-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||Title Card Required||0,1|C,-0.46439628,0.66563467,0.|C,-0 .46439628,-0.78651033,-0.208348|C,0.68171472,-1.48534533,-0.16829|C,0. 68171572,1.36446867,-0.040057|H,-1.41412028,1.16677367,0.168775|H,-1.4 1412028,-1.28764833,-0.377123|H,0.67923772,-2.56582633,-0.288792|H,0.6 7923972,2.44494967,0.080445|C,1.99013772,0.67092467,-0.343894|H,2.1548 1772,0.70222267,-1.433863|H,2.83134572,1.21166367,0.10334|C,1.99013772 ,-0.79180233,0.135546|H,2.15481672,-0.82310033,1.225515|H,2.83134472,- 1.33254233,-0.311688||Version=EM64W-G09RevD.01|State=1-A|HF=-233.43096 24|RMSD=1.283e-009|RMSF=3.333e-005|ZeroPoint=0.1224704|Thermal=0.12765 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NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 0 hours 2 minutes 50.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 18 17:32:11 2017.