Entering Link 1 = C:\G09W\l1.exe PID= 2992. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 29-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\ll4310\Desktop\Module 3 Third year labs\app and gauche 0K\ DIENE_APP1_321G_0K.chk ------------------------------------------------ # opt freq hf/3-21g geom=connectivity temp=0.001 ------------------------------------------------ 1/18=20,19=15,38=1,57=2,112=-1000/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.55815 -0.30889 0.53952 C 0.55815 -0.30889 -0.53952 C 1.92953 -0.34678 0.08835 C 2.821 0.61761 0.00217 C -2.821 0.61761 -0.00217 C -1.92953 -0.34678 -0.08835 H -0.42569 -1.17726 1.17959 H 0.42569 -1.17726 -1.17959 H 2.15687 -1.23464 0.65417 H 3.7797 0.54732 0.47977 H -3.7797 0.54732 -0.47977 H -2.15687 -1.23464 -0.65417 H -2.62964 1.51799 0.55233 H 2.62964 1.51799 -0.55233 H 0.45145 0.57495 -1.15731 H -0.45145 0.57495 1.15731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5526 estimate D2E/DX2 ! ! R2 R(1,6) 1.5087 estimate D2E/DX2 ! ! R3 R(1,7) 1.0869 estimate D2E/DX2 ! ! R4 R(1,16) 1.0836 estimate D2E/DX2 ! ! R5 R(2,3) 1.5087 estimate D2E/DX2 ! ! R6 R(2,8) 1.0869 estimate D2E/DX2 ! ! R7 R(2,15) 1.0836 estimate D2E/DX2 ! ! R8 R(3,4) 1.3161 estimate D2E/DX2 ! ! R9 R(3,9) 1.0771 estimate D2E/DX2 ! ! R10 R(4,10) 1.0734 estimate D2E/DX2 ! ! R11 R(4,14) 1.0746 estimate D2E/DX2 ! ! R12 R(5,6) 1.3161 estimate D2E/DX2 ! ! R13 R(5,11) 1.0734 estimate D2E/DX2 ! ! R14 R(5,13) 1.0746 estimate D2E/DX2 ! ! R15 R(6,12) 1.0771 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3653 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.7639 estimate D2E/DX2 ! ! A3 A(2,1,16) 108.9917 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.6206 estimate D2E/DX2 ! ! A5 A(6,1,16) 110.3187 estimate D2E/DX2 ! ! A6 A(7,1,16) 107.6927 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.3653 estimate D2E/DX2 ! ! A8 A(1,2,8) 108.7639 estimate D2E/DX2 ! ! A9 A(1,2,15) 108.9917 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.6206 estimate D2E/DX2 ! ! A11 A(3,2,15) 110.3187 estimate D2E/DX2 ! ! A12 A(8,2,15) 107.6927 estimate D2E/DX2 ! ! A13 A(2,3,4) 124.7516 estimate D2E/DX2 ! ! A14 A(2,3,9) 115.5414 estimate D2E/DX2 ! ! A15 A(4,3,9) 119.6991 estimate D2E/DX2 ! ! A16 A(3,4,10) 121.8605 estimate D2E/DX2 ! ! A17 A(3,4,14) 121.8112 estimate D2E/DX2 ! ! A18 A(10,4,14) 116.3281 estimate D2E/DX2 ! ! A19 A(6,5,11) 121.8605 estimate D2E/DX2 ! ! A20 A(6,5,13) 121.8112 estimate D2E/DX2 ! ! A21 A(11,5,13) 116.3281 estimate D2E/DX2 ! ! A22 A(1,6,5) 124.7516 estimate D2E/DX2 ! ! A23 A(1,6,12) 115.5414 estimate D2E/DX2 ! ! A24 A(5,6,12) 119.6991 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -176.9099 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -55.9987 estimate D2E/DX2 ! ! D3 D(6,1,2,15) 61.1544 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -55.9987 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 64.9125 estimate D2E/DX2 ! ! D6 D(7,1,2,15) -177.9344 estimate D2E/DX2 ! ! D7 D(16,1,2,3) 61.1544 estimate D2E/DX2 ! ! D8 D(16,1,2,8) -177.9344 estimate D2E/DX2 ! ! D9 D(16,1,2,15) -60.7813 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -115.1229 estimate D2E/DX2 ! ! D11 D(2,1,6,12) 63.8428 estimate D2E/DX2 ! ! D12 D(7,1,6,5) 124.4689 estimate D2E/DX2 ! ! D13 D(7,1,6,12) -56.5653 estimate D2E/DX2 ! ! D14 D(16,1,6,5) 6.0409 estimate D2E/DX2 ! ! D15 D(16,1,6,12) -174.9934 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -115.1229 estimate D2E/DX2 ! ! D17 D(1,2,3,9) 63.8428 estimate D2E/DX2 ! ! D18 D(8,2,3,4) 124.4689 estimate D2E/DX2 ! ! D19 D(8,2,3,9) -56.5653 estimate D2E/DX2 ! ! D20 D(15,2,3,4) 6.0409 estimate D2E/DX2 ! ! D21 D(15,2,3,9) -174.9934 estimate D2E/DX2 ! ! D22 D(2,3,4,10) 179.1233 estimate D2E/DX2 ! ! D23 D(2,3,4,14) -1.0172 estimate D2E/DX2 ! ! D24 D(9,3,4,10) 0.1976 estimate D2E/DX2 ! ! D25 D(9,3,4,14) -179.9429 estimate D2E/DX2 ! ! D26 D(11,5,6,1) 179.1233 estimate D2E/DX2 ! ! D27 D(11,5,6,12) 0.1976 estimate D2E/DX2 ! ! D28 D(13,5,6,1) -1.0172 estimate D2E/DX2 ! ! D29 D(13,5,6,12) -179.9429 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558153 -0.308894 0.539519 2 6 0 0.558153 -0.308894 -0.539519 3 6 0 1.929525 -0.346779 0.088350 4 6 0 2.820998 0.617612 0.002166 5 6 0 -2.820998 0.617612 -0.002166 6 6 0 -1.929525 -0.346779 -0.088350 7 1 0 -0.425694 -1.177258 1.179593 8 1 0 0.425694 -1.177258 -1.179593 9 1 0 2.156866 -1.234641 0.654173 10 1 0 3.779699 0.547322 0.479772 11 1 0 -3.779699 0.547322 -0.479772 12 1 0 -2.156866 -1.234641 -0.654173 13 1 0 -2.629642 1.517991 0.552334 14 1 0 2.629642 1.517991 -0.552334 15 1 0 0.451448 0.574952 -1.157309 16 1 0 -0.451448 0.574952 1.157309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552566 0.000000 3 C 2.528543 1.508746 0.000000 4 C 3.544830 2.504457 1.316131 0.000000 5 C 2.504457 3.544830 4.848269 5.641998 0.000000 6 C 1.508746 2.528543 3.863093 4.848269 1.316131 7 H 1.086874 2.162720 2.725356 3.892159 3.218011 8 H 2.162720 1.086874 2.135154 3.218011 3.892159 9 H 2.870798 2.199498 1.077097 2.072927 5.351706 10 H 4.421949 3.485745 2.091835 1.073385 6.618641 11 H 3.485745 4.421949 5.806670 6.618641 1.073385 12 H 2.199498 2.870798 4.247144 5.351706 2.072927 13 H 2.762017 3.832974 4.947591 5.551832 1.074602 14 H 3.832974 2.762017 2.092369 1.074602 5.551832 15 H 2.163262 1.083621 2.141487 2.638365 3.470602 16 H 1.083621 2.163262 2.767904 3.470602 2.638365 6 7 8 9 10 6 C 0.000000 7 H 2.135154 0.000000 8 H 2.725356 2.508111 0.000000 9 H 4.247144 2.636091 2.522488 0.000000 10 H 5.806670 4.598832 4.120318 2.416484 0.000000 11 H 2.091835 4.120318 4.598832 6.301113 7.620054 12 H 1.077097 2.522488 2.636091 4.507777 6.301113 13 H 2.092369 3.537684 4.427078 5.522501 6.482832 14 H 4.947591 4.427078 3.537684 3.042394 1.824849 15 H 2.767904 3.049710 1.752541 3.076450 3.709185 16 H 2.141487 1.752541 3.049710 3.214199 4.285140 11 12 13 14 15 11 H 0.000000 12 H 2.416484 0.000000 13 H 1.824849 3.042394 0.000000 14 H 6.482832 5.522501 5.374045 0.000000 15 H 4.285140 3.214199 3.647645 2.449458 0.000000 16 H 3.709185 3.076450 2.449458 3.647645 2.484487 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431256 0.645471 -0.308894 2 6 0 0.431256 -0.645471 -0.308894 3 6 0 -0.431256 -1.882788 -0.346779 4 6 0 -0.505540 -2.775331 0.617612 5 6 0 0.505540 2.775331 0.617612 6 6 0 0.431256 1.882788 -0.346779 7 1 0 -1.084694 0.629360 -1.177258 8 1 0 1.084694 -0.629360 -1.177258 9 1 0 -1.028566 -2.005508 -1.234641 10 1 0 -1.146560 -3.633415 0.547322 11 1 0 1.146560 3.633415 0.547322 12 1 0 1.028566 2.005508 -1.234641 13 1 0 -0.074208 2.685998 1.517991 14 1 0 0.074208 -2.685998 1.517991 15 1 0 1.058172 -0.650724 0.574952 16 1 0 -1.058172 0.650724 0.574952 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4105857 1.4222829 1.3777072 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3004705469 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.692602326 A.U. after 11 cycles Convg = 0.5774D-08 -V/T = 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17263 -11.17240 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05385 -0.97650 -0.86592 Alpha occ. eigenvalues -- -0.75995 -0.75534 -0.66087 -0.63385 -0.60301 Alpha occ. eigenvalues -- -0.59555 -0.54875 -0.51604 -0.50737 -0.48286 Alpha occ. eigenvalues -- -0.46336 -0.37325 -0.35178 Alpha virt. eigenvalues -- 0.18366 0.19670 0.27885 0.29809 0.30482 Alpha virt. eigenvalues -- 0.30703 0.33669 0.35885 0.36287 0.36852 Alpha virt. eigenvalues -- 0.38329 0.39352 0.43968 0.51375 0.52707 Alpha virt. eigenvalues -- 0.60496 0.60505 0.86233 0.89315 0.93987 Alpha virt. eigenvalues -- 0.94997 0.97510 0.99923 1.01454 1.01998 Alpha virt. eigenvalues -- 1.08625 1.10567 1.12081 1.12152 1.12704 Alpha virt. eigenvalues -- 1.16561 1.19381 1.28793 1.31662 1.34269 Alpha virt. eigenvalues -- 1.36628 1.38627 1.39100 1.41122 1.41350 Alpha virt. eigenvalues -- 1.45481 1.47147 1.62022 1.64195 1.73405 Alpha virt. eigenvalues -- 1.73435 1.79843 1.99836 2.14845 2.23392 Alpha virt. eigenvalues -- 2.53135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464924 0.233709 -0.081872 0.000817 -0.079799 0.272537 2 C 0.233709 5.464924 0.272537 -0.079799 0.000817 -0.081872 3 C -0.081872 0.272537 5.269550 0.545286 -0.000035 0.004572 4 C 0.000817 -0.079799 0.545286 5.194372 0.000000 -0.000035 5 C -0.079799 0.000817 -0.000035 0.000000 5.194372 0.545286 6 C 0.272537 -0.081872 0.004572 -0.000035 0.545286 5.269550 7 H 0.385496 -0.050089 0.000341 0.000193 0.000967 -0.048111 8 H -0.050089 0.385496 -0.048111 0.000967 0.000193 0.000341 9 H -0.000071 -0.040289 0.397885 -0.040738 0.000000 -0.000063 10 H -0.000068 0.002632 -0.051327 0.396079 0.000000 0.000001 11 H 0.002632 -0.000068 0.000001 0.000000 0.396079 -0.051327 12 H -0.040289 -0.000071 -0.000063 0.000000 -0.040738 0.397885 13 H -0.001869 0.000055 -0.000002 0.000000 0.399769 -0.054725 14 H 0.000055 -0.001869 -0.054725 0.399769 0.000000 -0.000002 15 H -0.042666 0.389221 -0.047374 0.001735 0.000844 0.000415 16 H 0.389221 -0.042666 0.000415 0.000844 0.001735 -0.047374 7 8 9 10 11 12 1 C 0.385496 -0.050089 -0.000071 -0.000068 0.002632 -0.040289 2 C -0.050089 0.385496 -0.040289 0.002632 -0.000068 -0.000071 3 C 0.000341 -0.048111 0.397885 -0.051327 0.000001 -0.000063 4 C 0.000193 0.000967 -0.040738 0.396079 0.000000 0.000000 5 C 0.000967 0.000193 0.000000 0.000000 0.396079 -0.040738 6 C -0.048111 0.000341 -0.000063 0.000001 -0.051327 0.397885 7 H 0.512166 -0.000964 0.001576 0.000000 -0.000062 -0.000488 8 H -0.000964 0.512166 -0.000488 -0.000062 0.000000 0.001576 9 H 0.001576 -0.000488 0.460057 -0.002132 0.000000 0.000002 10 H 0.000000 -0.000062 -0.002132 0.466476 0.000000 0.000000 11 H -0.000062 0.000000 0.000000 0.000000 0.466476 -0.002132 12 H -0.000488 0.001576 0.000002 0.000000 -0.002132 0.460057 13 H 0.000058 0.000004 0.000000 0.000000 -0.021616 0.002313 14 H 0.000004 0.000058 0.002313 -0.021616 0.000000 0.000000 15 H 0.003074 -0.022502 0.002133 0.000057 -0.000009 0.000191 16 H -0.022502 0.003074 0.000191 -0.000009 0.000057 0.002133 13 14 15 16 1 C -0.001869 0.000055 -0.042666 0.389221 2 C 0.000055 -0.001869 0.389221 -0.042666 3 C -0.000002 -0.054725 -0.047374 0.000415 4 C 0.000000 0.399769 0.001735 0.000844 5 C 0.399769 0.000000 0.000844 0.001735 6 C -0.054725 -0.000002 0.000415 -0.047374 7 H 0.000058 0.000004 0.003074 -0.022502 8 H 0.000004 0.000058 -0.022502 0.003074 9 H 0.000000 0.002313 0.002133 0.000191 10 H 0.000000 -0.021616 0.000057 -0.000009 11 H -0.021616 0.000000 -0.000009 0.000057 12 H 0.002313 0.000000 0.000191 0.002133 13 H 0.468199 0.000000 0.000055 0.002199 14 H 0.000000 0.468199 0.002199 0.000055 15 H 0.000055 0.002199 0.488011 -0.001118 16 H 0.002199 0.000055 -0.001118 0.488011 Mulliken atomic charges: 1 1 C -0.452668 2 C -0.452668 3 C -0.207077 4 C -0.419489 5 C -0.419489 6 C -0.207077 7 H 0.218343 8 H 0.218343 9 H 0.219623 10 H 0.209971 11 H 0.209971 12 H 0.219623 13 H 0.205562 14 H 0.205562 15 H 0.225735 16 H 0.225735 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008590 2 C -0.008590 3 C 0.012546 4 C -0.003956 5 C -0.003956 6 C 0.012546 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 894.8475 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2018 Tot= 0.2018 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9996 YY= -39.9033 ZZ= -37.1286 XY= 2.0185 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9891 YY= -0.8928 ZZ= 1.8819 XY= 2.0185 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0800 XYY= 0.0000 XXY= 0.0000 XXZ= -2.3097 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.3946 XYZ= -3.7273 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.9516 YYYY= -989.5778 ZZZZ= -120.6739 XXXY= -82.5109 XXXZ= 0.0000 YYYX= -33.8671 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -181.9828 XXZZ= -39.1594 YYZZ= -179.7082 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -28.4235 N-N= 2.133004705469D+02 E-N=-9.647815306409D+02 KE= 2.312827450910D+02 Symmetry A KE= 1.169395408522D+02 Symmetry B KE= 1.143432042388D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000075801 -0.000015197 -0.000040887 2 6 -0.000075801 -0.000015197 0.000040887 3 6 0.000065869 0.000006908 0.000015086 4 6 -0.000008453 -0.000001305 0.000043807 5 6 0.000008453 -0.000001305 -0.000043807 6 6 -0.000065869 0.000006908 -0.000015086 7 1 -0.000000467 0.000006746 0.000013033 8 1 0.000000467 0.000006746 -0.000013033 9 1 -0.000009707 0.000037069 -0.000030634 10 1 0.000005973 -0.000004390 -0.000011494 11 1 -0.000005973 -0.000004390 0.000011494 12 1 0.000009707 0.000037069 0.000030634 13 1 -0.000000634 -0.000019011 0.000009494 14 1 0.000000634 -0.000019011 -0.000009494 15 1 0.000008305 -0.000010820 -0.000006160 16 1 -0.000008305 -0.000010820 0.000006160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075801 RMS 0.000027188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051912 RMS 0.000016293 Search for a local minimum. Step number 1 out of a maximum of 78 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 --- 0.00230 0.00650 0.00650 0.01717 0.01717 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04204 Eigenvalues --- 0.04204 0.05448 0.05448 0.09096 0.09096 Eigenvalues --- 0.12678 0.12678 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27434 0.31477 0.31477 Eigenvalues --- 0.35176 0.35176 0.35560 0.35560 0.36347 Eigenvalues --- 0.36347 0.36654 0.36654 0.36806 0.36806 Eigenvalues --- 0.62905 0.62905 RFO step: Lambda=-1.10651787D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024609 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 2.38D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93393 -0.00003 0.00000 -0.00011 -0.00011 2.93382 R2 2.85112 0.00005 0.00000 0.00016 0.00016 2.85128 R3 2.05390 0.00000 0.00000 0.00001 0.00001 2.05390 R4 2.04775 -0.00001 0.00000 -0.00002 -0.00002 2.04773 R5 2.85112 0.00005 0.00000 0.00016 0.00016 2.85128 R6 2.05390 0.00000 0.00000 0.00001 0.00001 2.05390 R7 2.04775 -0.00001 0.00000 -0.00002 -0.00002 2.04773 R8 2.48713 -0.00002 0.00000 -0.00003 -0.00003 2.48709 R9 2.03542 -0.00005 0.00000 -0.00013 -0.00013 2.03528 R10 2.02840 0.00000 0.00000 0.00000 0.00000 2.02841 R11 2.03070 -0.00001 0.00000 -0.00003 -0.00003 2.03067 R12 2.48713 -0.00002 0.00000 -0.00003 -0.00003 2.48709 R13 2.02840 0.00000 0.00000 0.00000 0.00000 2.02841 R14 2.03070 -0.00001 0.00000 -0.00003 -0.00003 2.03067 R15 2.03542 -0.00005 0.00000 -0.00013 -0.00013 2.03528 A1 1.94369 0.00002 0.00000 0.00010 0.00010 1.94379 A2 1.89829 0.00000 0.00000 0.00005 0.00005 1.89834 A3 1.90226 0.00000 0.00000 0.00005 0.00005 1.90231 A4 1.91324 0.00000 0.00000 0.00002 0.00002 1.91326 A5 1.92542 -0.00001 0.00000 -0.00009 -0.00009 1.92534 A6 1.87959 -0.00001 0.00000 -0.00014 -0.00014 1.87945 A7 1.94369 0.00002 0.00000 0.00010 0.00010 1.94379 A8 1.89829 0.00000 0.00000 0.00005 0.00005 1.89834 A9 1.90226 0.00000 0.00000 0.00005 0.00005 1.90231 A10 1.91324 0.00000 0.00000 0.00002 0.00002 1.91326 A11 1.92542 -0.00001 0.00000 -0.00009 -0.00009 1.92534 A12 1.87959 -0.00001 0.00000 -0.00014 -0.00014 1.87945 A13 2.17733 0.00003 0.00000 0.00013 0.00013 2.17746 A14 2.01658 -0.00002 0.00000 -0.00008 -0.00008 2.01650 A15 2.08914 -0.00001 0.00000 -0.00005 -0.00005 2.08909 A16 2.12687 0.00001 0.00000 0.00005 0.00005 2.12691 A17 2.12601 -0.00001 0.00000 -0.00008 -0.00008 2.12593 A18 2.03031 0.00000 0.00000 0.00003 0.00003 2.03034 A19 2.12687 0.00001 0.00000 0.00005 0.00005 2.12691 A20 2.12601 -0.00001 0.00000 -0.00008 -0.00008 2.12593 A21 2.03031 0.00000 0.00000 0.00003 0.00003 2.03034 A22 2.17733 0.00003 0.00000 0.00013 0.00013 2.17746 A23 2.01658 -0.00002 0.00000 -0.00008 -0.00008 2.01650 A24 2.08914 -0.00001 0.00000 -0.00005 -0.00005 2.08909 D1 -3.08766 0.00000 0.00000 -0.00006 -0.00006 -3.08772 D2 -0.97736 0.00000 0.00000 0.00006 0.00006 -0.97730 D3 1.06735 0.00000 0.00000 -0.00005 -0.00005 1.06730 D4 -0.97736 0.00000 0.00000 0.00006 0.00006 -0.97730 D5 1.13294 0.00001 0.00000 0.00018 0.00018 1.13312 D6 -3.10554 0.00000 0.00000 0.00007 0.00007 -3.10547 D7 1.06735 0.00000 0.00000 -0.00005 -0.00005 1.06730 D8 -3.10554 0.00000 0.00000 0.00007 0.00007 -3.10547 D9 -1.06083 0.00000 0.00000 -0.00004 -0.00004 -1.06087 D10 -2.00927 0.00000 0.00000 -0.00005 -0.00005 -2.00932 D11 1.11427 0.00000 0.00000 0.00013 0.00013 1.11440 D12 2.17239 -0.00001 0.00000 -0.00019 -0.00019 2.17220 D13 -0.98725 -0.00001 0.00000 -0.00001 -0.00001 -0.98726 D14 0.10543 0.00001 0.00000 0.00002 0.00002 0.10546 D15 -3.05421 0.00001 0.00000 0.00020 0.00020 -3.05401 D16 -2.00927 0.00000 0.00000 -0.00005 -0.00005 -2.00932 D17 1.11427 0.00000 0.00000 0.00013 0.00013 1.11440 D18 2.17239 -0.00001 0.00000 -0.00019 -0.00019 2.17220 D19 -0.98725 -0.00001 0.00000 -0.00001 -0.00001 -0.98726 D20 0.10543 0.00001 0.00000 0.00002 0.00002 0.10546 D21 -3.05421 0.00001 0.00000 0.00020 0.00020 -3.05401 D22 3.12629 0.00001 0.00000 0.00046 0.00046 3.12675 D23 -0.01775 -0.00001 0.00000 -0.00034 -0.00034 -0.01809 D24 0.00345 0.00001 0.00000 0.00027 0.00027 0.00372 D25 -3.14060 -0.00002 0.00000 -0.00053 -0.00053 -3.14112 D26 3.12629 0.00001 0.00000 0.00046 0.00046 3.12675 D27 0.00345 0.00001 0.00000 0.00027 0.00027 0.00372 D28 -0.01775 -0.00001 0.00000 -0.00034 -0.00034 -0.01809 D29 -3.14060 -0.00002 0.00000 -0.00053 -0.00053 -3.14112 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000732 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-5.532608D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5526 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5087 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0836 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5087 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.0869 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0836 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3161 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0771 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0746 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3161 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0734 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0746 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0771 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.3653 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.7639 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.9917 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.6206 -DE/DX = 0.0 ! ! A5 A(6,1,16) 110.3187 -DE/DX = 0.0 ! ! A6 A(7,1,16) 107.6927 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3653 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.7639 -DE/DX = 0.0 ! ! A9 A(1,2,15) 108.9917 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.6206 -DE/DX = 0.0 ! ! A11 A(3,2,15) 110.3187 -DE/DX = 0.0 ! ! A12 A(8,2,15) 107.6927 -DE/DX = 0.0 ! ! A13 A(2,3,4) 124.7516 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.5414 -DE/DX = 0.0 ! ! A15 A(4,3,9) 119.6991 -DE/DX = 0.0 ! ! A16 A(3,4,10) 121.8605 -DE/DX = 0.0 ! ! A17 A(3,4,14) 121.8112 -DE/DX = 0.0 ! ! A18 A(10,4,14) 116.3281 -DE/DX = 0.0 ! ! A19 A(6,5,11) 121.8605 -DE/DX = 0.0 ! ! A20 A(6,5,13) 121.8112 -DE/DX = 0.0 ! ! A21 A(11,5,13) 116.3281 -DE/DX = 0.0 ! ! A22 A(1,6,5) 124.7516 -DE/DX = 0.0 ! ! A23 A(1,6,12) 115.5414 -DE/DX = 0.0 ! ! A24 A(5,6,12) 119.6991 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -176.9099 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -55.9987 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) 61.1544 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -55.9987 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 64.9125 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) -177.9344 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 61.1544 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) -177.9344 -DE/DX = 0.0 ! ! D9 D(16,1,2,15) -60.7813 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -115.1229 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 63.8428 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) 124.4689 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -56.5653 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) 6.0409 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) -174.9934 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -115.1229 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 63.8428 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 124.4689 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) -56.5653 -DE/DX = 0.0 ! ! D20 D(15,2,3,4) 6.0409 -DE/DX = 0.0 ! ! D21 D(15,2,3,9) -174.9934 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 179.1233 -DE/DX = 0.0 ! ! D23 D(2,3,4,14) -1.0172 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 0.1976 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) -179.9429 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) 179.1233 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) 0.1976 -DE/DX = 0.0 ! ! D28 D(13,5,6,1) -1.0172 -DE/DX = 0.0 ! ! D29 D(13,5,6,12) -179.9429 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558153 -0.308894 0.539519 2 6 0 0.558153 -0.308894 -0.539519 3 6 0 1.929525 -0.346779 0.088350 4 6 0 2.820998 0.617612 0.002166 5 6 0 -2.820998 0.617612 -0.002166 6 6 0 -1.929525 -0.346779 -0.088350 7 1 0 -0.425694 -1.177258 1.179593 8 1 0 0.425694 -1.177258 -1.179593 9 1 0 2.156866 -1.234641 0.654173 10 1 0 3.779699 0.547322 0.479772 11 1 0 -3.779699 0.547322 -0.479772 12 1 0 -2.156866 -1.234641 -0.654173 13 1 0 -2.629642 1.517991 0.552334 14 1 0 2.629642 1.517991 -0.552334 15 1 0 0.451448 0.574952 -1.157309 16 1 0 -0.451448 0.574952 1.157309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552566 0.000000 3 C 2.528543 1.508746 0.000000 4 C 3.544830 2.504457 1.316131 0.000000 5 C 2.504457 3.544830 4.848269 5.641998 0.000000 6 C 1.508746 2.528543 3.863093 4.848269 1.316131 7 H 1.086874 2.162720 2.725356 3.892159 3.218011 8 H 2.162720 1.086874 2.135154 3.218011 3.892159 9 H 2.870798 2.199498 1.077097 2.072927 5.351706 10 H 4.421949 3.485745 2.091835 1.073385 6.618641 11 H 3.485745 4.421949 5.806670 6.618641 1.073385 12 H 2.199498 2.870798 4.247144 5.351706 2.072927 13 H 2.762017 3.832974 4.947591 5.551832 1.074602 14 H 3.832974 2.762017 2.092369 1.074602 5.551832 15 H 2.163262 1.083621 2.141487 2.638365 3.470602 16 H 1.083621 2.163262 2.767904 3.470602 2.638365 6 7 8 9 10 6 C 0.000000 7 H 2.135154 0.000000 8 H 2.725356 2.508111 0.000000 9 H 4.247144 2.636091 2.522488 0.000000 10 H 5.806670 4.598832 4.120318 2.416484 0.000000 11 H 2.091835 4.120318 4.598832 6.301113 7.620054 12 H 1.077097 2.522488 2.636091 4.507777 6.301113 13 H 2.092369 3.537684 4.427078 5.522501 6.482832 14 H 4.947591 4.427078 3.537684 3.042394 1.824849 15 H 2.767904 3.049710 1.752541 3.076450 3.709185 16 H 2.141487 1.752541 3.049710 3.214199 4.285140 11 12 13 14 15 11 H 0.000000 12 H 2.416484 0.000000 13 H 1.824849 3.042394 0.000000 14 H 6.482832 5.522501 5.374045 0.000000 15 H 4.285140 3.214199 3.647645 2.449458 0.000000 16 H 3.709185 3.076450 2.449458 3.647645 2.484487 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431256 0.645471 -0.308894 2 6 0 0.431256 -0.645471 -0.308894 3 6 0 -0.431256 -1.882788 -0.346779 4 6 0 -0.505540 -2.775331 0.617612 5 6 0 0.505540 2.775331 0.617612 6 6 0 0.431256 1.882788 -0.346779 7 1 0 -1.084694 0.629360 -1.177258 8 1 0 1.084694 -0.629360 -1.177258 9 1 0 -1.028566 -2.005508 -1.234641 10 1 0 -1.146560 -3.633415 0.547322 11 1 0 1.146560 3.633415 0.547322 12 1 0 1.028566 2.005508 -1.234641 13 1 0 -0.074208 2.685998 1.517991 14 1 0 0.074208 -2.685998 1.517991 15 1 0 1.058172 -0.650724 0.574952 16 1 0 -1.058172 0.650724 0.574952 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4105857 1.4222829 1.3777072 1|1|UNPC-CHWS-LAP66|FOpt|RHF|3-21G|C6H10|LL4310|29-Nov-2012|0||# opt f req hf/3-21g geom=connectivity temp=0.001||Title Card Required||0,1|C, -0.558153,-0.308894,0.539519|C,0.558153,-0.308894,-0.539519|C,1.929525 ,-0.346779,0.08835|C,2.820998,0.617612,0.002166|C,-2.820998,0.617612,- 0.002166|C,-1.929525,-0.346779,-0.08835|H,-0.425694,-1.177258,1.179593 |H,0.425694,-1.177258,-1.179593|H,2.156866,-1.234641,0.654173|H,3.7796 99,0.547322,0.479772|H,-3.779699,0.547322,-0.479772|H,-2.156866,-1.234 641,-0.654173|H,-2.629642,1.517991,0.552334|H,2.629642,1.517991,-0.552 334|H,0.451448,0.574952,-1.157309|H,-0.451448,0.574952,1.157309||Versi on=EM64W-G09RevC.01|State=1-A|HF=-231.6926023|RMSD=5.774e-009|RMSF=2.7 19e-005|Dipole=0.,-0.0794114,0.|Quadrupole=-0.139041,1.3991459,-1.2601 049,0.,1.3925211,0.|PG=C02 [X(C6H10)]||@ FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 15:11:47 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1,112=-1000/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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: \\ic.ac.uk\homes\ll4310\Desktop\Module 3 Third year labs\app and gauche 0K\DIENE_APP1_321G_0K.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.558153,-0.308894,0.539519 C,0,0.558153,-0.308894,-0.539519 C,0,1.929525,-0.346779,0.08835 C,0,2.820998,0.617612,0.002166 C,0,-2.820998,0.617612,-0.002166 C,0,-1.929525,-0.346779,-0.08835 H,0,-0.425694,-1.177258,1.179593 H,0,0.425694,-1.177258,-1.179593 H,0,2.156866,-1.234641,0.654173 H,0,3.779699,0.547322,0.479772 H,0,-3.779699,0.547322,-0.479772 H,0,-2.156866,-1.234641,-0.654173 H,0,-2.629642,1.517991,0.552334 H,0,2.629642,1.517991,-0.552334 H,0,0.451448,0.574952,-1.157309 H,0,-0.451448,0.574952,1.157309 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5526 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5087 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0836 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5087 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0869 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.0836 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3161 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0771 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0734 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0746 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3161 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0734 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0746 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0771 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.3653 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 108.7639 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 108.9917 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.6206 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 110.3187 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 107.6927 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.3653 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 108.7639 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 108.9917 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 109.6206 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 110.3187 calculate D2E/DX2 analytically ! ! A12 A(8,2,15) 107.6927 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 124.7516 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 115.5414 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 119.6991 calculate D2E/DX2 analytically ! ! A16 A(3,4,10) 121.8605 calculate D2E/DX2 analytically ! ! A17 A(3,4,14) 121.8112 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 116.3281 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 121.8605 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 121.8112 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 116.3281 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 124.7516 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 115.5414 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 119.6991 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -176.9099 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -55.9987 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) 61.1544 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -55.9987 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 64.9125 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,15) -177.9344 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) 61.1544 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,8) -177.9344 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,15) -60.7813 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -115.1229 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 63.8428 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) 124.4689 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) -56.5653 calculate D2E/DX2 analytically ! ! D14 D(16,1,6,5) 6.0409 calculate D2E/DX2 analytically ! ! D15 D(16,1,6,12) -174.9934 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -115.1229 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) 63.8428 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) 124.4689 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,9) -56.5653 calculate D2E/DX2 analytically ! ! D20 D(15,2,3,4) 6.0409 calculate D2E/DX2 analytically ! ! D21 D(15,2,3,9) -174.9934 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,10) 179.1233 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,14) -1.0172 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,10) 0.1976 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,14) -179.9429 calculate D2E/DX2 analytically ! ! D26 D(11,5,6,1) 179.1233 calculate D2E/DX2 analytically ! ! D27 D(11,5,6,12) 0.1976 calculate D2E/DX2 analytically ! ! D28 D(13,5,6,1) -1.0172 calculate D2E/DX2 analytically ! ! D29 D(13,5,6,12) -179.9429 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 -0.558153 -0.308894 0.539519 2 6 0 0.558153 -0.308894 -0.539519 3 6 0 1.929525 -0.346779 0.088350 4 6 0 2.820998 0.617612 0.002166 5 6 0 -2.820998 0.617612 -0.002166 6 6 0 -1.929525 -0.346779 -0.088350 7 1 0 -0.425694 -1.177258 1.179593 8 1 0 0.425694 -1.177258 -1.179593 9 1 0 2.156866 -1.234641 0.654173 10 1 0 3.779699 0.547322 0.479772 11 1 0 -3.779699 0.547322 -0.479772 12 1 0 -2.156866 -1.234641 -0.654173 13 1 0 -2.629642 1.517991 0.552334 14 1 0 2.629642 1.517991 -0.552334 15 1 0 0.451448 0.574952 -1.157309 16 1 0 -0.451448 0.574952 1.157309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552566 0.000000 3 C 2.528543 1.508746 0.000000 4 C 3.544830 2.504457 1.316131 0.000000 5 C 2.504457 3.544830 4.848269 5.641998 0.000000 6 C 1.508746 2.528543 3.863093 4.848269 1.316131 7 H 1.086874 2.162720 2.725356 3.892159 3.218011 8 H 2.162720 1.086874 2.135154 3.218011 3.892159 9 H 2.870798 2.199498 1.077097 2.072927 5.351706 10 H 4.421949 3.485745 2.091835 1.073385 6.618641 11 H 3.485745 4.421949 5.806670 6.618641 1.073385 12 H 2.199498 2.870798 4.247144 5.351706 2.072927 13 H 2.762017 3.832974 4.947591 5.551832 1.074602 14 H 3.832974 2.762017 2.092369 1.074602 5.551832 15 H 2.163262 1.083621 2.141487 2.638365 3.470602 16 H 1.083621 2.163262 2.767904 3.470602 2.638365 6 7 8 9 10 6 C 0.000000 7 H 2.135154 0.000000 8 H 2.725356 2.508111 0.000000 9 H 4.247144 2.636091 2.522488 0.000000 10 H 5.806670 4.598832 4.120318 2.416484 0.000000 11 H 2.091835 4.120318 4.598832 6.301113 7.620054 12 H 1.077097 2.522488 2.636091 4.507777 6.301113 13 H 2.092369 3.537684 4.427078 5.522501 6.482832 14 H 4.947591 4.427078 3.537684 3.042394 1.824849 15 H 2.767904 3.049710 1.752541 3.076450 3.709185 16 H 2.141487 1.752541 3.049710 3.214199 4.285140 11 12 13 14 15 11 H 0.000000 12 H 2.416484 0.000000 13 H 1.824849 3.042394 0.000000 14 H 6.482832 5.522501 5.374045 0.000000 15 H 4.285140 3.214199 3.647645 2.449458 0.000000 16 H 3.709185 3.076450 2.449458 3.647645 2.484487 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431256 0.645471 -0.308894 2 6 0 0.431256 -0.645471 -0.308894 3 6 0 -0.431256 -1.882788 -0.346779 4 6 0 -0.505540 -2.775331 0.617612 5 6 0 0.505540 2.775331 0.617612 6 6 0 0.431256 1.882788 -0.346779 7 1 0 -1.084694 0.629360 -1.177258 8 1 0 1.084694 -0.629360 -1.177258 9 1 0 -1.028566 -2.005508 -1.234641 10 1 0 -1.146560 -3.633415 0.547322 11 1 0 1.146560 3.633415 0.547322 12 1 0 1.028566 2.005508 -1.234641 13 1 0 -0.074208 2.685998 1.517991 14 1 0 0.074208 -2.685998 1.517991 15 1 0 1.058172 -0.650724 0.574952 16 1 0 -1.058172 0.650724 0.574952 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4105857 1.4222829 1.3777072 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3004705469 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\ll4310\Desktop\Module 3 Third year labs\app and gauche 0K\DIENE_APP1_321G_0K.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) 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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.692602326 A.U. after 1 cycles Convg = 0.6541D-09 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652591. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 1.73D+01 2.40D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 1.09D+00 1.86D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.84D-01 1.83D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 7.03D-03 1.64D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 4.60D-04 3.70D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.65D-05 8.09D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.67D-07 1.19D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.29D-08 3.37D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 9.31D-10 6.76D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.07D-11 1.19D-06. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.09D-13 1.52D-07. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 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=4652927. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.48D-02 4.97D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 2.24D-03 1.35D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 6.13D-05 1.44D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 6.42D-07 1.19D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 4.66D-09 7.26D-06. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 3.43D-11 6.88D-07. 20 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.44D-13 7.64D-08. 2 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.49D-15 4.91D-09. Inverted reduced A of dimension 166 with in-core refinement. Isotropic polarizability for W= 0.000000 57.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17263 -11.17240 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05385 -0.97650 -0.86592 Alpha occ. eigenvalues -- -0.75995 -0.75534 -0.66087 -0.63385 -0.60301 Alpha occ. eigenvalues -- -0.59555 -0.54875 -0.51604 -0.50737 -0.48286 Alpha occ. eigenvalues -- -0.46336 -0.37325 -0.35178 Alpha virt. eigenvalues -- 0.18366 0.19670 0.27885 0.29809 0.30482 Alpha virt. eigenvalues -- 0.30703 0.33669 0.35885 0.36287 0.36852 Alpha virt. eigenvalues -- 0.38329 0.39352 0.43968 0.51375 0.52707 Alpha virt. eigenvalues -- 0.60496 0.60505 0.86233 0.89315 0.93987 Alpha virt. eigenvalues -- 0.94997 0.97510 0.99923 1.01454 1.01998 Alpha virt. eigenvalues -- 1.08625 1.10567 1.12081 1.12152 1.12704 Alpha virt. eigenvalues -- 1.16561 1.19381 1.28793 1.31662 1.34269 Alpha virt. eigenvalues -- 1.36628 1.38627 1.39100 1.41122 1.41350 Alpha virt. eigenvalues -- 1.45481 1.47147 1.62022 1.64195 1.73405 Alpha virt. eigenvalues -- 1.73435 1.79843 1.99836 2.14845 2.23392 Alpha virt. eigenvalues -- 2.53135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464924 0.233709 -0.081872 0.000817 -0.079799 0.272537 2 C 0.233709 5.464924 0.272537 -0.079799 0.000817 -0.081872 3 C -0.081872 0.272537 5.269550 0.545286 -0.000035 0.004572 4 C 0.000817 -0.079799 0.545286 5.194372 0.000000 -0.000035 5 C -0.079799 0.000817 -0.000035 0.000000 5.194372 0.545286 6 C 0.272537 -0.081872 0.004572 -0.000035 0.545286 5.269550 7 H 0.385496 -0.050089 0.000341 0.000193 0.000967 -0.048111 8 H -0.050089 0.385496 -0.048111 0.000967 0.000193 0.000341 9 H -0.000071 -0.040289 0.397885 -0.040738 0.000000 -0.000063 10 H -0.000068 0.002632 -0.051327 0.396079 0.000000 0.000001 11 H 0.002632 -0.000068 0.000001 0.000000 0.396079 -0.051327 12 H -0.040289 -0.000071 -0.000063 0.000000 -0.040738 0.397885 13 H -0.001869 0.000055 -0.000002 0.000000 0.399769 -0.054725 14 H 0.000055 -0.001869 -0.054725 0.399769 0.000000 -0.000002 15 H -0.042666 0.389221 -0.047374 0.001735 0.000844 0.000415 16 H 0.389221 -0.042666 0.000415 0.000844 0.001735 -0.047374 7 8 9 10 11 12 1 C 0.385496 -0.050089 -0.000071 -0.000068 0.002632 -0.040289 2 C -0.050089 0.385496 -0.040289 0.002632 -0.000068 -0.000071 3 C 0.000341 -0.048111 0.397885 -0.051327 0.000001 -0.000063 4 C 0.000193 0.000967 -0.040738 0.396079 0.000000 0.000000 5 C 0.000967 0.000193 0.000000 0.000000 0.396079 -0.040738 6 C -0.048111 0.000341 -0.000063 0.000001 -0.051327 0.397885 7 H 0.512166 -0.000964 0.001576 0.000000 -0.000062 -0.000488 8 H -0.000964 0.512166 -0.000488 -0.000062 0.000000 0.001576 9 H 0.001576 -0.000488 0.460057 -0.002132 0.000000 0.000002 10 H 0.000000 -0.000062 -0.002132 0.466476 0.000000 0.000000 11 H -0.000062 0.000000 0.000000 0.000000 0.466476 -0.002132 12 H -0.000488 0.001576 0.000002 0.000000 -0.002132 0.460057 13 H 0.000058 0.000004 0.000000 0.000000 -0.021616 0.002313 14 H 0.000004 0.000058 0.002313 -0.021616 0.000000 0.000000 15 H 0.003074 -0.022502 0.002133 0.000057 -0.000009 0.000191 16 H -0.022502 0.003074 0.000191 -0.000009 0.000057 0.002133 13 14 15 16 1 C -0.001869 0.000055 -0.042666 0.389221 2 C 0.000055 -0.001869 0.389221 -0.042666 3 C -0.000002 -0.054725 -0.047374 0.000415 4 C 0.000000 0.399769 0.001735 0.000844 5 C 0.399769 0.000000 0.000844 0.001735 6 C -0.054725 -0.000002 0.000415 -0.047374 7 H 0.000058 0.000004 0.003074 -0.022502 8 H 0.000004 0.000058 -0.022502 0.003074 9 H 0.000000 0.002313 0.002133 0.000191 10 H 0.000000 -0.021616 0.000057 -0.000009 11 H -0.021616 0.000000 -0.000009 0.000057 12 H 0.002313 0.000000 0.000191 0.002133 13 H 0.468199 0.000000 0.000055 0.002199 14 H 0.000000 0.468199 0.002199 0.000055 15 H 0.000055 0.002199 0.488011 -0.001118 16 H 0.002199 0.000055 -0.001118 0.488011 Mulliken atomic charges: 1 1 C -0.452668 2 C -0.452668 3 C -0.207077 4 C -0.419489 5 C -0.419489 6 C -0.207077 7 H 0.218343 8 H 0.218343 9 H 0.219623 10 H 0.209971 11 H 0.209971 12 H 0.219623 13 H 0.205562 14 H 0.205562 15 H 0.225735 16 H 0.225735 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008590 2 C -0.008590 3 C 0.012546 4 C -0.003956 5 C -0.003956 6 C 0.012546 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.079413 2 C 0.079413 3 C 0.028434 4 C -0.144718 5 C -0.144718 6 C 0.028434 7 H -0.023776 8 H -0.023776 9 H 0.010077 10 H 0.031541 11 H 0.031541 12 H 0.010077 13 H 0.036705 14 H 0.036705 15 H -0.017677 16 H -0.017677 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.037960 2 C 0.037960 3 C 0.038511 4 C -0.076471 5 C -0.076471 6 C 0.038511 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 894.8475 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2018 Tot= 0.2018 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9996 YY= -39.9033 ZZ= -37.1286 XY= 2.0185 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9891 YY= -0.8928 ZZ= 1.8819 XY= 2.0185 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0800 XYY= 0.0000 XXY= 0.0000 XXZ= -2.3097 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.3946 XYZ= -3.7273 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.9516 YYYY= -989.5778 ZZZZ= -120.6739 XXXY= -82.5109 XXXZ= 0.0000 YYYX= -33.8671 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -181.9828 XXZZ= -39.1594 YYZZ= -179.7082 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -28.4235 N-N= 2.133004705469D+02 E-N=-9.647815307019D+02 KE= 2.312827451095D+02 Symmetry A KE= 1.169395408674D+02 Symmetry B KE= 1.143432042421D+02 Exact polarizability: 39.785 12.507 74.517 0.000 0.000 58.033 Approx polarizability: 34.813 8.219 52.564 0.000 0.000 54.234 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.9826 -0.0086 0.0005 0.0060 0.9233 8.6426 Low frequencies --- 76.7042 98.7996 109.2695 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 B Frequencies -- 76.7041 98.7996 109.2695 Red. masses -- 2.8508 2.0369 2.4971 Frc consts -- 0.0099 0.0117 0.0176 IR Inten -- 0.0145 0.0034 0.1354 Raman Activ -- 10.7441 6.9960 2.7157 Depolar (P) -- 0.7332 0.7498 0.7500 Depolar (U) -- 0.8460 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.14 -0.05 -0.03 0.11 0.09 -0.07 0.16 2 6 0.03 0.02 -0.14 0.05 0.03 0.11 0.09 -0.07 -0.16 3 6 0.06 -0.01 -0.02 0.13 -0.02 -0.07 0.03 -0.03 -0.08 4 6 -0.02 0.18 0.16 -0.10 0.02 -0.04 -0.11 0.10 0.04 5 6 0.02 -0.18 0.16 0.10 -0.02 -0.04 -0.11 0.10 -0.04 6 6 -0.06 0.01 -0.02 -0.13 0.02 -0.07 0.03 -0.03 0.08 7 1 0.02 0.00 -0.18 -0.13 -0.13 0.17 -0.11 0.00 0.30 8 1 -0.02 0.00 -0.18 0.13 0.13 0.17 -0.11 0.00 -0.30 9 1 0.15 -0.19 -0.05 0.37 -0.09 -0.22 0.06 -0.10 -0.09 10 1 -0.01 0.16 0.27 -0.05 -0.01 -0.18 -0.18 0.15 0.12 11 1 0.01 -0.16 0.27 0.05 0.01 -0.18 -0.18 0.15 -0.12 12 1 -0.15 0.19 -0.05 -0.37 0.09 -0.22 0.06 -0.10 0.09 13 1 0.11 -0.37 0.19 0.35 -0.09 0.11 -0.15 0.17 -0.06 14 1 -0.11 0.37 0.19 -0.35 0.09 0.11 -0.15 0.17 0.06 15 1 0.07 0.09 -0.17 -0.04 0.02 0.17 0.27 -0.17 -0.29 16 1 -0.07 -0.09 -0.17 0.04 -0.02 0.17 0.27 -0.17 0.29 4 5 6 B A A Frequencies -- 245.6081 376.9773 467.8737 Red. masses -- 1.8928 2.7012 1.9813 Frc consts -- 0.0673 0.2262 0.2555 IR Inten -- 0.3150 0.0643 0.0030 Raman Activ -- 3.0020 9.6066 5.3016 Depolar (P) -- 0.7500 0.4959 0.3643 Depolar (U) -- 0.8571 0.6630 0.5340 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.04 -0.02 -0.07 -0.08 0.06 -0.09 -0.03 -0.08 2 6 0.13 -0.04 0.02 0.07 0.08 0.06 0.09 0.03 -0.08 3 6 -0.06 0.08 0.08 0.02 0.19 -0.01 0.09 0.01 0.10 4 6 -0.06 -0.03 -0.03 0.03 0.15 -0.06 -0.07 -0.08 0.01 5 6 -0.06 -0.03 0.03 -0.03 -0.15 -0.06 0.07 0.08 0.01 6 6 -0.06 0.08 -0.08 -0.02 -0.19 -0.01 -0.09 -0.01 0.10 7 1 0.10 -0.14 0.00 -0.09 -0.16 0.08 0.09 -0.03 -0.21 8 1 0.10 -0.14 0.00 0.09 0.16 0.08 -0.09 0.03 -0.21 9 1 -0.27 0.31 0.19 -0.17 0.40 0.09 0.01 0.12 0.14 10 1 -0.26 0.12 -0.02 -0.14 0.27 0.01 -0.27 0.08 -0.16 11 1 -0.26 0.12 0.02 0.14 -0.27 0.01 0.27 -0.08 -0.16 12 1 -0.27 0.31 -0.19 0.17 -0.40 0.09 -0.01 -0.12 0.14 13 1 0.14 -0.29 0.13 -0.23 0.01 -0.17 0.08 0.37 0.04 14 1 0.14 -0.29 -0.13 0.23 -0.01 -0.17 -0.08 -0.37 0.04 15 1 0.14 -0.06 0.01 0.02 0.09 0.09 0.24 0.17 -0.19 16 1 0.14 -0.06 -0.01 -0.02 -0.09 0.09 -0.24 -0.17 -0.19 7 8 9 B A B Frequencies -- 478.5432 688.6098 741.2400 Red. masses -- 1.8388 1.5076 1.4854 Frc consts -- 0.2481 0.4212 0.4809 IR Inten -- 1.4712 7.3717 28.3336 Raman Activ -- 0.2326 15.0027 7.1867 Depolar (P) -- 0.7500 0.5229 0.7500 Depolar (U) -- 0.8571 0.6867 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.04 0.05 -0.04 0.00 -0.05 0.04 0.01 2 6 0.01 -0.09 0.04 -0.05 0.04 0.00 -0.05 0.04 -0.01 3 6 -0.08 -0.01 -0.10 -0.04 0.11 0.07 0.10 -0.07 -0.04 4 6 0.05 0.09 0.00 0.02 0.02 -0.03 -0.02 -0.01 0.02 5 6 0.05 0.09 0.00 -0.02 -0.02 -0.03 -0.02 -0.01 -0.02 6 6 -0.08 -0.01 0.10 0.04 -0.11 0.07 0.10 -0.07 0.04 7 1 0.22 -0.07 -0.20 0.21 0.05 -0.13 0.03 0.21 -0.06 8 1 0.22 -0.07 0.20 -0.21 -0.05 -0.13 0.03 0.21 0.06 9 1 -0.18 0.03 -0.04 0.19 -0.03 -0.07 -0.14 0.06 0.11 10 1 0.03 0.09 0.27 0.34 -0.20 -0.30 -0.40 0.27 0.19 11 1 0.03 0.09 -0.27 -0.34 0.20 -0.30 -0.40 0.27 -0.19 12 1 -0.18 0.03 0.04 -0.19 0.03 -0.07 -0.14 0.06 -0.11 13 1 0.25 0.24 0.14 0.25 -0.11 0.13 0.20 -0.22 0.10 14 1 0.25 0.24 -0.14 -0.25 0.11 0.13 0.20 -0.22 -0.10 15 1 -0.20 -0.19 0.19 0.13 0.04 -0.13 -0.12 0.10 0.04 16 1 -0.20 -0.19 -0.19 -0.13 -0.04 -0.13 -0.12 0.10 -0.04 10 11 12 A B A Frequencies -- 859.6592 971.8559 1032.5206 Red. masses -- 1.2351 3.2577 2.0678 Frc consts -- 0.5378 1.8128 1.2989 IR Inten -- 0.7606 0.3430 0.4150 Raman Activ -- 0.3415 0.5513 7.5809 Depolar (P) -- 0.0204 0.7500 0.2215 Depolar (U) -- 0.0399 0.8571 0.3626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.08 0.14 0.20 0.03 0.14 0.10 0.01 2 6 0.01 -0.02 0.08 0.14 0.20 -0.03 -0.14 -0.10 0.01 3 6 0.01 -0.03 -0.04 -0.12 -0.10 -0.05 0.09 0.03 0.01 4 6 0.00 0.01 -0.01 -0.05 -0.11 0.04 0.06 0.06 -0.01 5 6 0.00 -0.01 -0.01 -0.05 -0.11 -0.04 -0.06 -0.06 -0.01 6 6 -0.01 0.03 -0.04 -0.12 -0.10 0.05 -0.09 -0.03 0.01 7 1 0.37 -0.16 -0.21 0.24 0.22 -0.04 0.15 0.15 0.00 8 1 -0.37 0.16 -0.21 0.24 0.22 0.04 -0.15 -0.15 0.00 9 1 0.00 0.06 -0.04 -0.11 -0.11 -0.06 0.02 -0.10 0.07 10 1 -0.04 0.02 0.15 0.11 -0.26 0.35 -0.25 0.32 -0.26 11 1 0.04 -0.02 0.15 0.11 -0.26 -0.35 0.25 -0.32 -0.26 12 1 0.00 -0.06 -0.04 -0.11 -0.11 0.06 -0.02 0.10 0.07 13 1 -0.07 -0.10 -0.07 0.05 0.18 0.05 0.06 0.27 0.10 14 1 0.07 0.10 -0.07 0.05 0.18 -0.05 -0.06 -0.27 0.10 15 1 0.40 -0.19 -0.20 0.05 0.12 0.04 -0.09 -0.25 -0.02 16 1 -0.40 0.19 -0.20 0.05 0.12 -0.04 0.09 0.25 -0.02 13 14 15 A B B Frequencies -- 1063.1044 1069.4001 1112.4729 Red. masses -- 3.5454 1.2852 1.2392 Frc consts -- 2.3608 0.8660 0.9036 IR Inten -- 4.9795 7.3854 122.3744 Raman Activ -- 26.7012 0.1171 0.5324 Depolar (P) -- 0.4482 0.7500 0.7500 Depolar (U) -- 0.6189 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.27 -0.01 0.01 0.01 0.10 0.00 0.00 0.00 2 6 0.20 -0.27 -0.01 0.01 0.01 -0.10 0.00 0.00 0.00 3 6 0.00 0.05 0.03 -0.02 0.01 0.00 -0.01 0.00 0.00 4 6 0.00 0.03 -0.01 0.02 0.02 0.04 0.08 -0.05 -0.04 5 6 0.00 -0.03 -0.01 0.02 0.02 -0.04 0.08 -0.05 0.04 6 6 0.00 -0.05 0.03 -0.02 0.01 0.00 -0.01 0.00 0.00 7 1 -0.20 0.40 -0.01 0.28 0.10 -0.11 0.02 0.00 -0.01 8 1 0.20 -0.40 -0.01 0.28 0.10 0.11 0.02 0.00 0.01 9 1 0.10 0.14 -0.04 -0.13 -0.23 0.11 -0.18 0.09 0.10 10 1 0.22 -0.12 -0.11 0.04 0.03 -0.31 -0.24 0.18 0.12 11 1 -0.22 0.12 -0.11 0.04 0.03 0.31 -0.24 0.18 -0.12 12 1 -0.10 -0.14 -0.04 -0.13 -0.23 -0.11 -0.18 0.09 -0.10 13 1 0.00 -0.09 -0.02 -0.12 -0.25 -0.15 -0.44 0.28 -0.26 14 1 0.00 0.09 -0.02 -0.12 -0.25 0.15 -0.44 0.28 0.26 15 1 0.13 -0.22 0.04 -0.26 -0.18 0.10 -0.01 -0.02 0.00 16 1 -0.13 0.22 0.04 -0.26 -0.18 -0.10 -0.01 -0.02 0.00 16 17 18 A A B Frequencies -- 1112.7894 1160.5717 1167.3207 Red. masses -- 1.2410 1.1653 1.2164 Frc consts -- 0.9054 0.9248 0.9766 IR Inten -- 25.8187 1.1351 4.5010 Raman Activ -- 2.4621 5.9980 2.1099 Depolar (P) -- 0.7068 0.7463 0.7500 Depolar (U) -- 0.8282 0.8547 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 2 6 0.02 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 3 6 -0.01 0.01 0.01 -0.03 0.04 0.04 0.07 -0.04 -0.03 4 6 0.07 -0.06 -0.04 0.02 -0.04 -0.03 -0.04 0.02 0.02 5 6 -0.07 0.06 -0.04 -0.02 0.04 -0.03 -0.04 0.02 -0.02 6 6 0.01 -0.01 0.01 0.03 -0.04 0.04 0.07 -0.04 0.03 7 1 -0.03 0.03 0.01 0.03 0.17 -0.01 -0.01 0.06 0.00 8 1 0.03 -0.03 0.01 -0.03 -0.17 -0.01 -0.01 0.06 0.00 9 1 -0.16 0.14 0.09 0.43 -0.12 -0.24 -0.40 0.33 0.23 10 1 -0.22 0.15 0.15 -0.24 0.14 0.27 0.29 -0.22 -0.13 11 1 0.22 -0.15 0.15 0.24 -0.14 0.27 0.29 -0.22 0.13 12 1 0.16 -0.14 0.09 -0.43 0.12 -0.24 -0.40 0.33 -0.23 13 1 0.43 -0.32 0.24 -0.14 -0.05 -0.12 -0.09 0.10 -0.04 14 1 -0.43 0.32 0.24 0.14 0.05 -0.12 -0.09 0.10 0.04 15 1 0.01 0.00 0.00 -0.01 0.14 0.00 0.02 0.02 -0.01 16 1 -0.01 0.00 0.00 0.01 -0.14 0.00 0.02 0.02 0.01 19 20 21 A B A Frequencies -- 1205.2630 1293.9095 1379.9852 Red. masses -- 1.4974 1.8858 1.3472 Frc consts -- 1.2816 1.8601 1.5116 IR Inten -- 0.3572 3.6165 0.4551 Raman Activ -- 8.9058 4.1754 3.9936 Depolar (P) -- 0.3596 0.7500 0.5747 Depolar (U) -- 0.5289 0.8571 0.7299 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.00 -0.03 -0.05 0.13 0.03 0.01 -0.06 2 6 -0.09 -0.02 0.00 -0.03 -0.05 -0.13 -0.03 -0.01 -0.06 3 6 0.10 -0.01 0.01 0.06 0.07 0.08 0.04 0.06 0.05 4 6 -0.06 -0.01 -0.02 -0.05 -0.06 -0.02 -0.03 -0.05 -0.01 5 6 0.06 0.01 -0.02 -0.05 -0.06 0.02 0.03 0.05 -0.01 6 6 -0.10 0.01 0.01 0.06 0.07 -0.08 -0.04 -0.06 0.05 7 1 0.08 0.30 0.00 0.22 0.08 -0.07 -0.08 -0.39 0.03 8 1 -0.08 -0.30 0.00 0.22 0.08 0.07 0.08 0.39 0.03 9 1 -0.06 0.42 0.06 0.20 0.25 -0.04 0.10 0.07 0.01 10 1 0.13 -0.16 0.16 0.07 -0.16 0.28 0.04 -0.11 0.19 11 1 -0.13 0.16 0.16 0.07 -0.16 -0.28 -0.04 0.11 0.19 12 1 0.06 -0.42 0.06 0.20 0.25 0.04 -0.10 -0.07 0.01 13 1 -0.08 -0.23 -0.12 0.06 0.25 0.11 -0.03 -0.10 -0.05 14 1 0.08 0.23 -0.12 0.06 0.25 -0.11 0.03 0.10 -0.05 15 1 -0.06 0.22 -0.02 -0.31 -0.01 0.08 -0.14 -0.48 0.01 16 1 0.06 -0.22 -0.02 -0.31 -0.01 -0.08 0.14 0.48 0.01 22 23 24 B B A Frequencies -- 1429.3820 1443.5554 1465.7289 Red. masses -- 1.2780 1.1025 1.2704 Frc consts -- 1.5384 1.3536 1.6081 IR Inten -- 0.1571 0.0111 0.2586 Raman Activ -- 4.3155 48.8972 23.1724 Depolar (P) -- 0.7500 0.7500 0.1796 Depolar (U) -- 0.8571 0.8571 0.3045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.00 -0.01 0.01 -0.04 0.01 0.00 -0.01 2 6 -0.03 0.09 0.00 -0.01 0.01 0.04 -0.01 0.00 -0.01 3 6 0.05 0.00 0.01 0.00 0.02 -0.01 -0.04 -0.01 -0.05 4 6 -0.02 -0.01 -0.02 0.01 -0.02 0.03 0.04 -0.01 0.08 5 6 -0.02 -0.01 0.02 0.01 -0.02 -0.03 -0.04 0.01 0.08 6 6 0.05 0.00 -0.01 0.00 0.02 0.01 0.04 0.01 -0.05 7 1 0.02 -0.52 -0.01 -0.08 0.35 0.00 -0.01 -0.03 0.00 8 1 0.02 -0.52 0.01 -0.08 0.35 0.00 0.01 0.03 0.00 9 1 -0.07 -0.12 0.10 0.10 0.18 -0.10 0.19 0.51 -0.29 10 1 -0.01 -0.02 0.08 0.02 -0.04 0.08 0.01 0.00 0.01 11 1 -0.01 -0.02 -0.08 0.02 -0.04 -0.08 -0.01 0.00 0.01 12 1 -0.07 -0.12 -0.10 0.10 0.18 0.10 -0.19 -0.51 -0.29 13 1 0.04 0.05 0.06 -0.03 -0.11 -0.07 0.08 0.26 0.18 14 1 0.04 0.05 -0.06 -0.03 -0.11 0.07 -0.08 -0.26 0.18 15 1 -0.01 -0.41 -0.02 0.08 -0.53 -0.02 -0.02 -0.05 -0.01 16 1 -0.01 -0.41 0.02 0.08 -0.53 0.02 0.02 0.05 -0.01 25 26 27 B A A Frequencies -- 1473.9287 1497.7056 1613.7174 Red. masses -- 1.2564 1.3143 1.1779 Frc consts -- 1.6081 1.7370 1.8072 IR Inten -- 0.7544 2.2517 2.8200 Raman Activ -- 3.0703 11.8379 25.9337 Depolar (P) -- 0.7500 0.5591 0.3638 Depolar (U) -- 0.8571 0.7172 0.5335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 -0.02 -0.11 0.00 -0.01 0.02 0.01 2 6 -0.01 0.02 -0.03 0.02 0.11 0.00 0.01 -0.02 0.01 3 6 -0.03 -0.02 -0.06 0.01 0.00 -0.01 0.02 0.06 -0.05 4 6 0.03 0.00 0.06 -0.01 0.00 0.00 -0.01 0.01 -0.02 5 6 0.03 0.00 -0.06 0.01 0.00 0.00 0.01 -0.01 -0.02 6 6 -0.03 -0.02 0.06 -0.01 0.00 -0.01 -0.02 -0.06 -0.05 7 1 0.04 -0.32 0.00 -0.07 0.50 0.02 0.13 0.05 -0.09 8 1 0.04 -0.32 0.00 0.07 -0.50 0.02 -0.13 -0.05 -0.09 9 1 0.15 0.46 -0.25 -0.01 -0.03 0.01 -0.09 -0.17 0.06 10 1 0.00 0.02 -0.01 0.00 -0.01 0.06 0.14 -0.15 0.43 11 1 0.00 0.02 0.01 0.00 0.01 0.06 -0.14 0.15 0.43 12 1 0.15 0.46 0.25 0.01 0.03 0.01 0.09 0.17 0.06 13 1 -0.06 -0.23 -0.15 -0.01 0.05 0.00 0.17 0.36 0.14 14 1 -0.06 -0.23 0.15 0.01 -0.05 0.00 -0.17 -0.36 0.14 15 1 -0.07 0.09 0.01 0.08 -0.46 -0.04 -0.09 0.08 0.08 16 1 -0.07 0.09 -0.01 -0.08 0.46 -0.04 0.09 -0.08 0.08 28 29 30 B A B Frequencies -- 1616.4823 1646.5402 1655.8973 Red. masses -- 1.1781 1.0885 1.0990 Frc consts -- 1.8137 1.7387 1.7755 IR Inten -- 0.0529 2.9806 11.4145 Raman Activ -- 12.7296 21.4853 0.8838 Depolar (P) -- 0.7500 0.7445 0.7500 Depolar (U) -- 0.8571 0.8535 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.05 0.02 0.00 0.06 0.01 0.00 2 6 0.01 -0.02 0.01 -0.05 -0.02 0.00 0.06 0.01 0.00 3 6 0.02 0.07 -0.04 0.00 0.02 -0.01 0.00 -0.01 0.01 4 6 -0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 -0.01 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.02 0.07 0.04 0.00 -0.02 -0.01 0.00 -0.01 -0.01 7 1 -0.09 -0.04 0.06 -0.37 -0.03 0.30 -0.38 -0.01 0.31 8 1 -0.09 -0.04 -0.06 0.37 0.03 0.30 -0.38 -0.01 -0.31 9 1 -0.09 -0.17 0.06 -0.01 -0.05 0.01 0.00 0.02 0.00 10 1 0.14 -0.16 0.44 0.03 -0.04 0.11 -0.02 0.02 -0.08 11 1 0.14 -0.16 -0.44 -0.03 0.04 0.11 -0.02 0.02 0.08 12 1 -0.09 -0.17 -0.06 0.01 0.05 0.01 0.00 0.02 0.00 13 1 -0.18 -0.36 -0.14 0.04 0.09 0.03 0.03 0.07 0.02 14 1 -0.18 -0.36 0.14 -0.04 -0.09 0.03 0.03 0.07 -0.02 15 1 -0.06 0.11 0.05 0.39 0.07 -0.29 -0.39 -0.05 0.30 16 1 -0.06 0.11 -0.05 -0.39 -0.07 -0.29 -0.39 -0.05 -0.30 31 32 33 A B A Frequencies -- 1855.9304 1858.0995 3191.9003 Red. masses -- 3.9966 4.0654 1.0608 Frc consts -- 8.1107 8.2698 6.3675 IR Inten -- 6.4128 10.1744 9.1925 Raman Activ -- 46.1613 7.1645 129.9405 Depolar (P) -- 0.1044 0.7500 0.1051 Depolar (U) -- 0.1891 0.8571 0.1903 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.02 0.01 0.03 0.02 -0.04 0.00 -0.02 2 6 0.00 -0.02 0.02 0.01 0.03 -0.02 0.04 0.00 -0.02 3 6 0.04 0.20 -0.18 -0.04 -0.20 0.18 0.00 0.00 0.00 4 6 -0.02 -0.17 0.18 0.02 0.17 -0.18 0.00 0.00 0.00 5 6 0.02 0.17 0.18 0.02 0.17 0.18 0.00 0.00 0.00 6 6 -0.04 -0.20 -0.18 -0.04 -0.20 -0.18 0.00 0.00 0.00 7 1 0.04 0.11 -0.01 0.04 0.08 -0.01 0.37 0.01 0.51 8 1 -0.04 -0.11 -0.01 0.04 0.08 0.01 -0.37 -0.01 0.51 9 1 -0.17 -0.23 -0.02 0.17 0.23 0.02 -0.02 0.00 -0.02 10 1 -0.20 -0.05 -0.27 0.19 0.05 0.27 0.00 0.00 0.00 11 1 0.20 0.05 -0.27 0.19 0.05 -0.27 0.00 0.00 0.00 12 1 0.17 0.23 -0.02 0.17 0.23 -0.02 0.02 0.00 -0.02 13 1 -0.22 -0.30 0.02 -0.22 -0.30 0.02 0.00 0.00 0.01 14 1 0.22 0.30 0.02 -0.22 -0.30 -0.02 0.00 0.00 0.01 15 1 0.04 0.09 -0.02 -0.04 -0.12 0.02 -0.17 0.00 -0.27 16 1 -0.04 -0.09 -0.02 -0.04 -0.12 -0.02 0.17 0.00 -0.27 34 35 36 B B A Frequencies -- 3194.2017 3238.4238 3258.5158 Red. masses -- 1.0684 1.0920 1.1003 Frc consts -- 6.4226 6.7477 6.8835 IR Inten -- 40.6591 6.9284 16.9753 Raman Activ -- 51.6829 74.6388 10.0220 Depolar (P) -- 0.7500 0.7500 0.2205 Depolar (U) -- 0.8571 0.8571 0.3614 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.03 0.02 0.00 -0.06 -0.01 0.00 0.06 2 6 -0.04 0.00 0.03 0.02 0.00 0.06 0.01 0.00 0.06 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 7 1 0.40 0.01 0.55 0.11 0.01 0.13 -0.19 0.00 -0.23 8 1 0.40 0.01 -0.55 0.11 0.01 -0.13 0.19 0.00 -0.23 9 1 0.00 0.00 0.01 0.05 0.01 0.07 0.08 0.01 0.13 10 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.00 11 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.02 0.00 12 1 0.00 0.00 -0.01 0.05 0.01 -0.07 -0.08 -0.01 0.13 13 1 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 0.00 0.02 14 1 0.00 0.00 -0.01 0.01 0.00 0.02 0.02 0.00 0.02 15 1 0.09 0.00 0.16 -0.39 0.00 -0.56 -0.36 0.01 -0.51 16 1 0.09 0.00 -0.16 -0.39 0.00 0.56 0.36 -0.01 -0.51 37 38 39 B A B Frequencies -- 3302.1528 3303.1222 3315.3383 Red. masses -- 1.0725 1.0722 1.0811 Frc consts -- 6.8905 6.8927 7.0010 IR Inten -- 7.2779 38.1691 11.6260 Raman Activ -- 13.8754 37.9258 49.4291 Depolar (P) -- 0.7500 0.6925 0.7500 Depolar (U) -- 0.8571 0.8183 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 3 6 -0.03 -0.01 -0.04 0.03 0.01 0.04 0.02 0.00 0.03 4 6 0.00 0.02 -0.02 0.00 -0.02 0.02 -0.01 0.02 -0.04 5 6 0.00 0.02 0.02 0.00 0.02 0.02 -0.01 0.02 0.04 6 6 -0.03 -0.01 0.04 -0.03 -0.01 0.04 0.02 0.00 -0.03 7 1 -0.01 0.00 -0.02 -0.05 0.00 -0.06 0.01 0.00 0.01 8 1 -0.01 0.00 0.02 0.05 0.00 -0.06 0.01 0.00 -0.01 9 1 0.31 0.06 0.46 -0.30 -0.06 -0.44 -0.22 -0.04 -0.32 10 1 -0.20 -0.26 -0.03 0.20 0.27 0.03 -0.19 -0.25 -0.03 11 1 -0.20 -0.26 0.03 -0.20 -0.27 0.03 -0.19 -0.25 0.03 12 1 0.31 0.06 -0.46 0.30 0.06 -0.44 -0.22 -0.04 0.32 13 1 0.14 0.02 -0.21 0.15 0.03 -0.23 0.27 0.04 -0.41 14 1 0.14 0.02 0.21 -0.15 -0.03 -0.23 0.27 0.04 0.41 15 1 0.05 0.00 0.06 -0.07 0.00 -0.10 -0.01 0.00 -0.02 16 1 0.05 0.00 -0.06 0.07 0.00 -0.10 -0.01 0.00 0.02 40 41 42 A B A Frequencies -- 3315.8193 3385.6112 3385.8035 Red. masses -- 1.0823 1.1140 1.1140 Frc consts -- 7.0107 7.5233 7.5239 IR Inten -- 0.2952 34.3270 10.6358 Raman Activ -- 207.6057 8.9230 140.1697 Depolar (P) -- 0.0630 0.7500 0.5725 Depolar (U) -- 0.1185 0.8571 0.7281 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.00 0.03 -0.01 0.00 -0.01 -0.01 0.00 -0.01 4 6 -0.01 0.02 -0.04 -0.05 -0.04 -0.03 -0.05 -0.04 -0.03 5 6 0.01 -0.02 -0.04 -0.05 -0.04 0.03 0.05 0.04 -0.03 6 6 -0.02 0.00 0.03 -0.01 0.00 0.01 0.01 0.00 -0.01 7 1 -0.03 0.00 -0.04 0.00 0.00 0.00 0.01 0.00 0.01 8 1 0.03 0.00 -0.04 0.00 0.00 0.00 -0.01 0.00 0.01 9 1 -0.22 -0.04 -0.33 0.06 0.01 0.10 0.06 0.01 0.10 10 1 -0.18 -0.24 -0.03 0.32 0.44 0.03 0.32 0.44 0.03 11 1 0.18 0.24 -0.03 0.32 0.44 -0.03 -0.32 -0.44 0.03 12 1 0.22 0.04 -0.33 0.06 0.01 -0.10 -0.06 -0.01 0.10 13 1 -0.27 -0.04 0.41 0.23 0.03 -0.36 -0.23 -0.03 0.36 14 1 0.27 0.04 0.41 0.23 0.03 0.36 0.23 0.03 0.36 15 1 -0.02 0.00 -0.03 0.01 0.00 0.01 0.01 0.00 0.02 16 1 0.02 0.00 -0.03 0.01 0.00 -0.01 -0.01 0.00 0.02 ------------------- - Thermochemistry - ------------------- Temperature 0.001 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 145.419501268.904501309.95994 X 0.17397 0.00000 0.98475 Y 0.98475 0.00000 -0.17397 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.59561 0.06826 0.06612 Rotational constants (GHZ): 12.41059 1.42228 1.37771 Zero-point vibrational energy 401708.0 (Joules/Mol) 96.01052 (Kcal/Mol) Vibrational temperatures: 110.36 142.15 157.21 353.37 542.39 (Kelvin) 673.17 688.52 990.75 1066.48 1236.86 1398.28 1485.56 1529.57 1538.63 1600.60 1601.05 1669.80 1679.51 1734.10 1861.64 1985.49 2056.56 2076.95 2108.85 2120.65 2154.86 2321.78 2325.75 2369.00 2382.46 2670.27 2673.39 4592.43 4595.74 4659.36 4688.27 4751.06 4752.45 4770.03 4770.72 4871.13 4871.41 Zero-point correction= 0.153002 (Hartree/Particle) Thermal correction to Energy= 0.153003 Thermal correction to Enthalpy= 0.153003 Thermal correction to Gibbs Free Energy= 0.153003 Sum of electronic and zero-point Energies= -231.539600 Sum of electronic and thermal Energies= -231.539600 Sum of electronic and thermal Enthalpies= -231.539600 Sum of electronic and thermal Free Energies= -231.539600 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 96.011 5.962 -35.463 Electronic 0.000 0.000 0.000 Translational 0.000 2.981 -23.494 Rotational 0.000 2.981 -11.969 Vibrational 96.011 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot -Inf -Inf Total V=0 -9.487471 -21.845709 Vib (Bot) -Inf -Inf Vib (V=0) 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.602158D-06 -6.220290 -14.322746 Rotational 0.540529D-03 -3.267181 -7.522962 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075802 -0.000015199 -0.000040891 2 6 -0.000075802 -0.000015199 0.000040891 3 6 0.000065869 0.000006908 0.000015086 4 6 -0.000008454 -0.000001306 0.000043806 5 6 0.000008454 -0.000001306 -0.000043806 6 6 -0.000065869 0.000006908 -0.000015086 7 1 -0.000000466 0.000006746 0.000013033 8 1 0.000000466 0.000006746 -0.000013033 9 1 -0.000009708 0.000037070 -0.000030633 10 1 0.000005973 -0.000004390 -0.000011493 11 1 -0.000005973 -0.000004390 0.000011493 12 1 0.000009708 0.000037070 0.000030633 13 1 -0.000000634 -0.000019011 0.000009494 14 1 0.000000634 -0.000019011 -0.000009494 15 1 0.000008304 -0.000010818 -0.000006161 16 1 -0.000008304 -0.000010818 0.000006161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075802 RMS 0.000027188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051911 RMS 0.000016293 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 --- 0.00215 0.00222 0.00316 0.02433 0.02438 Eigenvalues --- 0.03698 0.03714 0.04579 0.05146 0.05180 Eigenvalues --- 0.05229 0.05269 0.05348 0.08901 0.09239 Eigenvalues --- 0.12200 0.12759 0.12839 0.13662 0.14035 Eigenvalues --- 0.15039 0.15771 0.16499 0.18852 0.19813 Eigenvalues --- 0.20649 0.24627 0.29011 0.32271 0.33720 Eigenvalues --- 0.36262 0.36598 0.37511 0.37724 0.38830 Eigenvalues --- 0.38853 0.39527 0.39540 0.39953 0.39962 Eigenvalues --- 0.74198 0.74295 Angle between quadratic step and forces= 48.74 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025750 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.32D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93393 -0.00003 0.00000 -0.00022 -0.00022 2.93371 R2 2.85112 0.00005 0.00000 0.00018 0.00018 2.85130 R3 2.05390 0.00000 0.00000 0.00001 0.00001 2.05391 R4 2.04775 -0.00001 0.00000 0.00000 0.00000 2.04774 R5 2.85112 0.00005 0.00000 0.00018 0.00018 2.85130 R6 2.05390 0.00000 0.00000 0.00001 0.00001 2.05391 R7 2.04775 -0.00001 0.00000 0.00000 0.00000 2.04774 R8 2.48713 -0.00002 0.00000 -0.00004 -0.00004 2.48709 R9 2.03542 -0.00005 0.00000 -0.00012 -0.00012 2.03530 R10 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R11 2.03070 -0.00001 0.00000 -0.00002 -0.00002 2.03068 R12 2.48713 -0.00002 0.00000 -0.00004 -0.00004 2.48709 R13 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R14 2.03070 -0.00001 0.00000 -0.00002 -0.00002 2.03068 R15 2.03542 -0.00005 0.00000 -0.00012 -0.00012 2.03530 A1 1.94369 0.00002 0.00000 0.00010 0.00010 1.94380 A2 1.89829 0.00000 0.00000 0.00010 0.00010 1.89839 A3 1.90226 0.00000 0.00000 0.00009 0.00009 1.90236 A4 1.91324 0.00000 0.00000 -0.00006 -0.00006 1.91318 A5 1.92542 -0.00001 0.00000 -0.00009 -0.00009 1.92533 A6 1.87959 -0.00001 0.00000 -0.00015 -0.00015 1.87945 A7 1.94369 0.00002 0.00000 0.00010 0.00010 1.94380 A8 1.89829 0.00000 0.00000 0.00010 0.00010 1.89839 A9 1.90226 0.00000 0.00000 0.00009 0.00009 1.90236 A10 1.91324 0.00000 0.00000 -0.00006 -0.00006 1.91318 A11 1.92542 -0.00001 0.00000 -0.00009 -0.00009 1.92533 A12 1.87959 -0.00001 0.00000 -0.00015 -0.00015 1.87945 A13 2.17733 0.00003 0.00000 0.00011 0.00011 2.17743 A14 2.01658 -0.00002 0.00000 -0.00009 -0.00009 2.01649 A15 2.08914 -0.00001 0.00000 -0.00001 -0.00001 2.08913 A16 2.12687 0.00001 0.00000 0.00003 0.00003 2.12690 A17 2.12601 -0.00001 0.00000 -0.00006 -0.00006 2.12594 A18 2.03031 0.00000 0.00000 0.00003 0.00003 2.03034 A19 2.12687 0.00001 0.00000 0.00003 0.00003 2.12690 A20 2.12601 -0.00001 0.00000 -0.00006 -0.00006 2.12594 A21 2.03031 0.00000 0.00000 0.00003 0.00003 2.03034 A22 2.17733 0.00003 0.00000 0.00011 0.00011 2.17743 A23 2.01658 -0.00002 0.00000 -0.00009 -0.00009 2.01649 A24 2.08914 -0.00001 0.00000 -0.00001 -0.00001 2.08913 D1 -3.08766 0.00000 0.00000 0.00005 0.00005 -3.08761 D2 -0.97736 0.00000 0.00000 0.00011 0.00011 -0.97725 D3 1.06735 0.00000 0.00000 0.00004 0.00004 1.06739 D4 -0.97736 0.00000 0.00000 0.00011 0.00011 -0.97725 D5 1.13294 0.00001 0.00000 0.00017 0.00017 1.13310 D6 -3.10554 0.00000 0.00000 0.00010 0.00010 -3.10544 D7 1.06735 0.00000 0.00000 0.00004 0.00004 1.06739 D8 -3.10554 0.00000 0.00000 0.00010 0.00010 -3.10544 D9 -1.06083 0.00000 0.00000 0.00003 0.00003 -1.06080 D10 -2.00927 0.00000 0.00000 -0.00012 -0.00012 -2.00940 D11 1.11427 0.00000 0.00000 -0.00002 -0.00002 1.11425 D12 2.17239 -0.00001 0.00000 -0.00028 -0.00028 2.17212 D13 -0.98725 -0.00001 0.00000 -0.00017 -0.00017 -0.98742 D14 0.10543 0.00001 0.00000 0.00000 0.00000 0.10543 D15 -3.05421 0.00001 0.00000 0.00010 0.00010 -3.05411 D16 -2.00927 0.00000 0.00000 -0.00012 -0.00012 -2.00940 D17 1.11427 0.00000 0.00000 -0.00002 -0.00002 1.11425 D18 2.17239 -0.00001 0.00000 -0.00028 -0.00028 2.17212 D19 -0.98725 -0.00001 0.00000 -0.00017 -0.00017 -0.98742 D20 0.10543 0.00001 0.00000 0.00000 0.00000 0.10543 D21 -3.05421 0.00001 0.00000 0.00010 0.00010 -3.05411 D22 3.12629 0.00001 0.00000 0.00029 0.00029 3.12658 D23 -0.01775 -0.00001 0.00000 -0.00019 -0.00019 -0.01794 D24 0.00345 0.00001 0.00000 0.00018 0.00018 0.00363 D25 -3.14060 -0.00002 0.00000 -0.00030 -0.00030 -3.14090 D26 3.12629 0.00001 0.00000 0.00029 0.00029 3.12658 D27 0.00345 0.00001 0.00000 0.00018 0.00018 0.00363 D28 -0.01775 -0.00001 0.00000 -0.00019 -0.00019 -0.01794 D29 -3.14060 -0.00002 0.00000 -0.00030 -0.00030 -3.14090 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000765 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-4.753881D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5526 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5087 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0836 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5087 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.0869 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0836 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3161 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0771 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0746 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3161 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0734 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0746 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0771 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.3653 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.7639 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.9917 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.6206 -DE/DX = 0.0 ! ! A5 A(6,1,16) 110.3187 -DE/DX = 0.0 ! ! A6 A(7,1,16) 107.6927 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3653 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.7639 -DE/DX = 0.0 ! ! A9 A(1,2,15) 108.9917 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.6206 -DE/DX = 0.0 ! ! A11 A(3,2,15) 110.3187 -DE/DX = 0.0 ! ! A12 A(8,2,15) 107.6927 -DE/DX = 0.0 ! ! A13 A(2,3,4) 124.7516 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.5414 -DE/DX = 0.0 ! ! A15 A(4,3,9) 119.6991 -DE/DX = 0.0 ! ! A16 A(3,4,10) 121.8605 -DE/DX = 0.0 ! ! A17 A(3,4,14) 121.8112 -DE/DX = 0.0 ! ! A18 A(10,4,14) 116.3281 -DE/DX = 0.0 ! ! A19 A(6,5,11) 121.8605 -DE/DX = 0.0 ! ! A20 A(6,5,13) 121.8112 -DE/DX = 0.0 ! ! A21 A(11,5,13) 116.3281 -DE/DX = 0.0 ! ! A22 A(1,6,5) 124.7516 -DE/DX = 0.0 ! ! A23 A(1,6,12) 115.5414 -DE/DX = 0.0 ! ! A24 A(5,6,12) 119.6991 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -176.9099 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -55.9987 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) 61.1544 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -55.9987 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 64.9125 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) -177.9344 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 61.1544 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) -177.9344 -DE/DX = 0.0 ! ! D9 D(16,1,2,15) -60.7813 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -115.1229 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 63.8428 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) 124.4689 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -56.5653 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) 6.0409 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) -174.9934 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -115.1229 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 63.8428 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 124.4689 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) -56.5653 -DE/DX = 0.0 ! ! D20 D(15,2,3,4) 6.0409 -DE/DX = 0.0 ! ! D21 D(15,2,3,9) -174.9934 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 179.1233 -DE/DX = 0.0 ! ! D23 D(2,3,4,14) -1.0172 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 0.1976 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) -179.9429 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) 179.1233 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) 0.1976 -DE/DX = 0.0 ! ! D28 D(13,5,6,1) -1.0172 -DE/DX = 0.0 ! ! D29 D(13,5,6,12) -179.9429 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP66|Freq|RHF|3-21G|C6H10|LL4310|29-Nov-2012|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Re quired||0,1|C,-0.558153,-0.308894,0.539519|C,0.558153,-0.308894,-0.539 519|C,1.929525,-0.346779,0.08835|C,2.820998,0.617612,0.002166|C,-2.820 998,0.617612,-0.002166|C,-1.929525,-0.346779,-0.08835|H,-0.425694,-1.1 77258,1.179593|H,0.425694,-1.177258,-1.179593|H,2.156866,-1.234641,0.6 54173|H,3.779699,0.547322,0.479772|H,-3.779699,0.547322,-0.479772|H,-2 .156866,-1.234641,-0.654173|H,-2.629642,1.517991,0.552334|H,2.629642,1 .517991,-0.552334|H,0.451448,0.574952,-1.157309|H,-0.451448,0.574952,1 .157309||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6926023|RMSD=6.541 e-010|RMSF=2.719e-005|ZeroPoint=0.1530025|Thermal=0.1530025|Dipole=0., 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Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 15:11:58 2012.