Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09/g09/l1.exe /home/scan-user-1/run/22267/Gau-18697.inp -scrdir=/home/scan-user-1/run/22267/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 18698. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 17-Dec-2009 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=3600MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3283712.cx1/rwf -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 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 ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 2 B8 1 A7 3 D6 0 H 3 B9 2 A8 1 D7 0 H 3 B10 2 A9 1 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 5 B13 4 A12 3 D11 0 H 6 B14 5 A13 4 D12 0 H 6 B15 5 A14 4 D13 0 Variables: B1 1.31613 B2 1.50889 B3 1.5525 B4 1.50889 B5 1.31613 B6 1.07459 B7 1.07338 B8 1.07703 B9 1.08688 B10 1.08362 B11 1.08688 B12 1.08362 B13 1.07703 B14 1.07338 B15 1.07459 A1 124.75771 A2 111.37046 A3 111.37046 A4 124.75771 A5 121.80489 A6 121.86241 A7 119.69889 A8 109.61799 A9 110.311 A10 108.774 A11 108.9998 A12 115.53554 A13 121.86241 A14 121.80489 D1 -115.12683 D2 -176.91771 D3 -115.12683 D4 -1.02982 D5 179.1311 D6 -178.93287 D7 124.45083 D8 6.04544 D9 -55.99988 D10 61.14736 D11 63.84588 D12 179.1311 D13 -1.02982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 estimate D2E/DX2 ! ! R2 R(1,7) 1.0746 estimate D2E/DX2 ! ! R3 R(1,8) 1.0734 estimate D2E/DX2 ! ! R4 R(2,3) 1.5089 estimate D2E/DX2 ! ! R5 R(2,9) 1.077 estimate D2E/DX2 ! ! R6 R(3,4) 1.5525 estimate D2E/DX2 ! ! R7 R(3,10) 1.0869 estimate D2E/DX2 ! ! R8 R(3,11) 1.0836 estimate D2E/DX2 ! ! R9 R(4,5) 1.5089 estimate D2E/DX2 ! ! R10 R(4,12) 1.0869 estimate D2E/DX2 ! ! R11 R(4,13) 1.0836 estimate D2E/DX2 ! ! R12 R(5,6) 1.3161 estimate D2E/DX2 ! ! R13 R(5,14) 1.077 estimate D2E/DX2 ! ! R14 R(6,15) 1.0734 estimate D2E/DX2 ! ! R15 R(6,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,7) 121.8049 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.8624 estimate D2E/DX2 ! ! A3 A(7,1,8) 116.3325 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.7577 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.6989 estimate D2E/DX2 ! ! A6 A(3,2,9) 115.5355 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.3705 estimate D2E/DX2 ! ! A8 A(2,3,10) 109.618 estimate D2E/DX2 ! ! A9 A(2,3,11) 110.311 estimate D2E/DX2 ! ! A10 A(4,3,10) 108.774 estimate D2E/DX2 ! ! A11 A(4,3,11) 108.9998 estimate D2E/DX2 ! ! A12 A(10,3,11) 107.6793 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.3705 estimate D2E/DX2 ! ! A14 A(3,4,12) 108.774 estimate D2E/DX2 ! ! A15 A(3,4,13) 108.9998 estimate D2E/DX2 ! ! A16 A(5,4,12) 109.618 estimate D2E/DX2 ! ! A17 A(5,4,13) 110.311 estimate D2E/DX2 ! ! A18 A(12,4,13) 107.6793 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.7577 estimate D2E/DX2 ! ! A20 A(4,5,14) 115.5355 estimate D2E/DX2 ! ! A21 A(6,5,14) 119.6989 estimate D2E/DX2 ! ! A22 A(5,6,15) 121.8624 estimate D2E/DX2 ! ! A23 A(5,6,16) 121.8049 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.3325 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -1.0298 estimate D2E/DX2 ! ! D2 D(7,1,2,9) -179.9627 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.1311 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.1982 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -115.1268 estimate D2E/DX2 ! ! D6 D(1,2,3,10) 124.4508 estimate D2E/DX2 ! ! D7 D(1,2,3,11) 6.0454 estimate D2E/DX2 ! ! D8 D(9,2,3,4) 63.8459 estimate D2E/DX2 ! ! D9 D(9,2,3,10) -56.5765 estimate D2E/DX2 ! ! D10 D(9,2,3,11) -174.9819 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -176.9177 estimate D2E/DX2 ! ! D12 D(2,3,4,12) -55.9999 estimate D2E/DX2 ! ! D13 D(2,3,4,13) 61.1474 estimate D2E/DX2 ! ! D14 D(10,3,4,5) -55.9999 estimate D2E/DX2 ! ! D15 D(10,3,4,12) 64.918 estimate D2E/DX2 ! ! D16 D(10,3,4,13) -177.9348 estimate D2E/DX2 ! ! D17 D(11,3,4,5) 61.1474 estimate D2E/DX2 ! ! D18 D(11,3,4,12) -177.9348 estimate D2E/DX2 ! ! D19 D(11,3,4,13) -60.7876 estimate D2E/DX2 ! ! D20 D(3,4,5,6) -115.1268 estimate D2E/DX2 ! ! D21 D(3,4,5,14) 63.8459 estimate D2E/DX2 ! ! D22 D(12,4,5,6) 124.4508 estimate D2E/DX2 ! ! D23 D(12,4,5,14) -56.5765 estimate D2E/DX2 ! ! D24 D(13,4,5,6) 6.0454 estimate D2E/DX2 ! ! D25 D(13,4,5,14) -174.9819 estimate D2E/DX2 ! ! D26 D(4,5,6,15) 179.1311 estimate D2E/DX2 ! ! D27 D(4,5,6,16) -1.0298 estimate D2E/DX2 ! ! D28 D(14,5,6,15) 0.1982 estimate D2E/DX2 ! ! D29 D(14,5,6,16) -179.9627 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.316133 3 6 0 1.239657 0.000000 2.176361 4 6 0 1.354451 -1.308942 3.003248 5 6 0 2.553375 -1.277530 3.918854 6 6 0 3.592765 -2.079072 3.821871 7 1 0 0.913093 0.016413 -0.566341 8 1 0 -0.911537 -0.013825 -0.566617 9 1 0 -0.935394 -0.017424 1.849741 10 1 0 1.209281 0.844227 2.860219 11 1 0 2.124833 0.107028 1.560528 12 1 0 0.448949 -1.431453 3.591773 13 1 0 1.421847 -2.150561 2.323999 14 1 0 2.531824 -0.522145 4.686272 15 1 0 4.428485 -2.006779 4.491567 16 1 0 3.649966 -2.843742 3.069038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316133 0.000000 3 C 2.504655 1.508888 0.000000 4 C 3.545047 2.528679 1.552497 0.000000 5 C 4.848631 3.863413 2.528679 1.508888 0.000000 6 C 5.642446 4.848631 3.545047 2.504655 1.316133 7 H 1.074593 2.092299 2.762124 3.833187 4.947908 8 H 1.073381 2.091851 3.485937 4.422213 5.807066 9 H 2.072874 1.077034 2.199507 2.870885 4.247423 10 H 3.218064 2.135248 1.086879 2.162792 2.725647 11 H 2.638488 2.141518 1.083625 2.163308 2.768096 12 H 3.892486 2.725647 2.162792 1.086879 2.135248 13 H 3.470956 2.768096 2.163308 1.083625 2.141518 14 H 5.352001 4.247423 2.870885 2.199507 1.077034 15 H 6.619125 5.807066 4.422213 3.485937 2.091851 16 H 5.552307 4.947908 3.833187 2.762124 2.092299 6 7 8 9 10 6 C 0.000000 7 H 5.552307 0.000000 8 H 6.619125 1.824880 0.000000 9 H 5.352001 3.042285 2.416479 0.000000 10 H 3.892486 3.537558 4.120356 2.522526 0.000000 11 H 3.470956 2.449509 3.709298 3.076381 1.752398 12 H 3.218064 4.427376 4.599218 2.636392 2.508385 13 H 2.638488 3.648106 4.285555 3.214308 3.049832 14 H 2.072874 5.522706 6.301426 4.508021 2.636392 15 H 1.073381 6.483342 7.620560 6.301426 4.599218 16 H 1.074593 5.374657 6.483342 5.522706 4.427376 11 12 13 14 15 11 H 0.000000 12 H 3.049832 0.000000 13 H 2.484711 1.752398 0.000000 14 H 3.214308 2.522526 3.076381 0.000000 15 H 4.285555 4.120356 3.709298 2.416479 0.000000 16 H 3.648106 3.537558 2.449509 3.042285 1.824880 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 -0.051613 2.820751 0.617610 2 6 0 0.051613 1.931017 -0.346716 3 6 0 -0.550007 0.547772 -0.308925 4 6 0 0.550007 -0.547772 -0.308925 5 6 0 -0.051613 -1.931017 -0.346716 6 6 0 0.051613 -2.820751 0.617610 7 1 0 -0.602619 2.618890 1.517829 8 1 0 0.407524 3.788424 0.547268 9 1 0 0.612935 2.169072 -1.234550 10 1 0 -1.187584 0.403291 -1.177214 11 1 0 -1.165778 0.429428 0.574853 12 1 0 1.187584 -0.403291 -1.177214 13 1 0 1.165778 -0.429428 0.574853 14 1 0 -0.612935 -2.169072 -1.234550 15 1 0 -0.407524 -3.788424 0.547268 16 1 0 0.602619 -2.618890 1.517829 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4113946 1.4220689 1.3775162 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 213.2928527005 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 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) = -231.692602362 A.U. after 11 cycles Convg = 0.5603D-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 -11.16819 -11.16798 -11.15763 Alpha occ. eigenvalues -- -11.15763 -1.09899 -1.05384 -0.97651 -0.86591 Alpha occ. eigenvalues -- -0.75996 -0.75535 -0.66085 -0.63385 -0.60299 Alpha occ. eigenvalues -- -0.59554 -0.54875 -0.51608 -0.50737 -0.48284 Alpha occ. eigenvalues -- -0.46332 -0.37325 -0.35180 Alpha virt. eigenvalues -- 0.18367 0.19669 0.27887 0.29810 0.30483 Alpha virt. eigenvalues -- 0.30702 0.33670 0.35885 0.36285 0.36850 Alpha virt. eigenvalues -- 0.38329 0.39350 0.43972 0.51374 0.52700 Alpha virt. eigenvalues -- 0.60495 0.60503 0.86227 0.89317 0.93990 Alpha virt. eigenvalues -- 0.94998 0.97509 0.99922 1.01453 1.02000 Alpha virt. eigenvalues -- 1.08622 1.10569 1.12082 1.12150 1.12706 Alpha virt. eigenvalues -- 1.16559 1.19380 1.28794 1.31662 1.34269 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39101 1.41122 1.41349 Alpha virt. eigenvalues -- 1.45482 1.47141 1.62023 1.64191 1.73400 Alpha virt. eigenvalues -- 1.73434 1.79833 1.99833 2.14839 2.23388 Alpha virt. eigenvalues -- 2.53127 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194369 0.545286 -0.079755 0.000818 -0.000035 0.000000 2 C 0.545286 5.269465 0.272588 -0.081842 0.004568 -0.000035 3 C -0.079755 0.272588 5.464770 0.233727 -0.081842 0.000818 4 C 0.000818 -0.081842 0.233727 5.464770 0.272588 -0.079755 5 C -0.000035 0.004568 -0.081842 0.272588 5.269465 0.545286 6 C 0.000000 -0.000035 0.000818 -0.079755 0.545286 5.194369 7 H 0.399767 -0.054735 -0.001869 0.000055 -0.000002 0.000000 8 H 0.396080 -0.051323 0.002630 -0.000068 0.000001 0.000000 9 H -0.040751 0.397882 -0.040294 -0.000069 -0.000063 0.000000 10 H 0.000966 -0.048096 0.385489 -0.050074 0.000341 0.000192 11 H 0.001735 -0.047375 0.389209 -0.042655 0.000414 0.000843 12 H 0.000192 0.000341 -0.050074 0.385489 -0.048096 0.000966 13 H 0.000843 0.000414 -0.042655 0.389209 -0.047375 0.001735 14 H 0.000000 -0.000063 -0.000069 -0.040294 0.397882 -0.040751 15 H 0.000000 0.000001 -0.000068 0.002630 -0.051323 0.396080 16 H 0.000000 -0.000002 0.000055 -0.001869 -0.054735 0.399767 7 8 9 10 11 12 1 C 0.399767 0.396080 -0.040751 0.000966 0.001735 0.000192 2 C -0.054735 -0.051323 0.397882 -0.048096 -0.047375 0.000341 3 C -0.001869 0.002630 -0.040294 0.385489 0.389209 -0.050074 4 C 0.000055 -0.000068 -0.000069 -0.050074 -0.042655 0.385489 5 C -0.000002 0.000001 -0.000063 0.000341 0.000414 -0.048096 6 C 0.000000 0.000000 0.000000 0.000192 0.000843 0.000966 7 H 0.468202 -0.021611 0.002314 0.000058 0.002200 0.000004 8 H -0.021611 0.466453 -0.002132 -0.000062 0.000057 0.000000 9 H 0.002314 -0.002132 0.460079 -0.000488 0.002134 0.001575 10 H 0.000058 -0.000062 -0.000488 0.512167 -0.022524 -0.000966 11 H 0.002200 0.000057 0.002134 -0.022524 0.488041 0.003073 12 H 0.000004 0.000000 0.001575 -0.000966 0.003073 0.512167 13 H 0.000055 -0.000009 0.000191 0.003073 -0.001119 -0.022524 14 H 0.000000 0.000000 0.000002 0.001575 0.000191 -0.000488 15 H 0.000000 0.000000 0.000000 0.000000 -0.000009 -0.000062 16 H 0.000000 0.000000 0.000000 0.000004 0.000055 0.000058 13 14 15 16 1 C 0.000843 0.000000 0.000000 0.000000 2 C 0.000414 -0.000063 0.000001 -0.000002 3 C -0.042655 -0.000069 -0.000068 0.000055 4 C 0.389209 -0.040294 0.002630 -0.001869 5 C -0.047375 0.397882 -0.051323 -0.054735 6 C 0.001735 -0.040751 0.396080 0.399767 7 H 0.000055 0.000000 0.000000 0.000000 8 H -0.000009 0.000000 0.000000 0.000000 9 H 0.000191 0.000002 0.000000 0.000000 10 H 0.003073 0.001575 0.000000 0.000004 11 H -0.001119 0.000191 -0.000009 0.000055 12 H -0.022524 -0.000488 -0.000062 0.000058 13 H 0.488041 0.002134 0.000057 0.002200 14 H 0.002134 0.460079 -0.002132 0.002314 15 H 0.000057 -0.002132 0.466453 -0.021611 16 H 0.002200 0.002314 -0.021611 0.468202 Mulliken atomic charges: 1 1 C -0.419515 2 C -0.207072 3 C -0.452659 4 C -0.452659 5 C -0.207072 6 C -0.419515 7 H 0.205564 8 H 0.209985 9 H 0.219620 10 H 0.218345 11 H 0.225733 12 H 0.218345 13 H 0.225733 14 H 0.219620 15 H 0.209985 16 H 0.205564 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003966 2 C 0.012548 3 C -0.008582 4 C -0.008582 5 C 0.012548 6 C -0.003966 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 894.9499 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2021 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7749 YY= -39.1237 ZZ= -37.1307 XY= 1.8406 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7652 YY= -0.1139 ZZ= 1.8791 XY= 1.8406 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0820 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5301 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6151 XYZ= -5.1217 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.3813 YYYY= -982.8459 ZZZZ= -120.6718 XXXY= 10.8322 XXXZ= 0.0000 YYYX= 48.9633 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -200.1968 XXZZ= -33.6325 YYZZ= -185.2631 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9524 N-N= 2.132928527005D+02 E-N=-9.647660018032D+02 KE= 2.312824247233D+02 Symmetry A KE= 1.169395107578D+02 Symmetry B KE= 1.143429139655D+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 0.000010469 -0.000010291 0.000033995 2 6 0.000012738 0.000003833 -0.000008125 3 6 -0.000013110 -0.000009152 -0.000016046 4 6 0.000022266 0.000002091 0.000003597 5 6 -0.000000639 -0.000013163 -0.000008324 6 6 -0.000026625 0.000022749 -0.000012030 7 1 -0.000005114 -0.000000855 -0.000003157 8 1 -0.000000302 0.000008135 -0.000001696 9 1 -0.000000296 -0.000004618 -0.000001127 10 1 -0.000006527 -0.000007283 0.000009572 11 1 -0.000001346 -0.000012636 0.000002661 12 1 -0.000001561 0.000013520 0.000001425 13 1 0.000004123 0.000010494 -0.000006436 14 1 0.000003082 0.000002469 -0.000002662 15 1 -0.000002179 -0.000006222 0.000005068 16 1 0.000005019 0.000000927 0.000003285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033995 RMS 0.000010432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036015 RMS 0.000008963 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. Eigenvalues --- 0.00230 0.00648 0.00648 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04203 Eigenvalues --- 0.04203 0.05446 0.05446 0.09098 0.09098 Eigenvalues --- 0.12679 0.12679 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21956 0.21956 Eigenvalues --- 0.22000 0.22000 0.27440 0.31463 0.31463 Eigenvalues --- 0.35176 0.35176 0.35560 0.35560 0.36355 Eigenvalues --- 0.36355 0.36656 0.36656 0.36806 0.36806 Eigenvalues --- 0.62905 0.629051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.89257535D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020071 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.49D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48713 -0.00003 0.00000 -0.00005 -0.00005 2.48709 R2 2.03069 0.00000 0.00000 -0.00001 -0.00001 2.03068 R3 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R4 2.85138 -0.00003 0.00000 -0.00008 -0.00008 2.85130 R5 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R6 2.93379 -0.00004 0.00000 -0.00013 -0.00013 2.93366 R7 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R8 2.04775 0.00000 0.00000 -0.00001 -0.00001 2.04774 R9 2.85138 -0.00003 0.00000 -0.00008 -0.00008 2.85130 R10 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R11 2.04775 0.00000 0.00000 -0.00001 -0.00001 2.04774 R12 2.48713 -0.00003 0.00000 -0.00005 -0.00005 2.48709 R13 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R14 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R15 2.03069 0.00000 0.00000 -0.00001 -0.00001 2.03068 A1 2.12590 0.00001 0.00000 0.00004 0.00004 2.12594 A2 2.12690 0.00000 0.00000 -0.00001 -0.00001 2.12689 A3 2.03039 0.00000 0.00000 -0.00003 -0.00003 2.03036 A4 2.17743 0.00000 0.00000 -0.00002 -0.00002 2.17742 A5 2.08914 0.00000 0.00000 0.00000 0.00000 2.08914 A6 2.01648 0.00000 0.00000 0.00002 0.00002 2.01649 A7 1.94378 0.00000 0.00000 -0.00001 -0.00001 1.94377 A8 1.91319 0.00000 0.00000 0.00000 0.00000 1.91319 A9 1.92529 0.00000 0.00000 0.00005 0.00005 1.92534 A10 1.89846 -0.00001 0.00000 -0.00009 -0.00009 1.89837 A11 1.90241 -0.00001 0.00000 -0.00006 -0.00006 1.90235 A12 1.87936 0.00001 0.00000 0.00011 0.00011 1.87947 A13 1.94378 0.00000 0.00000 -0.00001 -0.00001 1.94377 A14 1.89846 -0.00001 0.00000 -0.00009 -0.00009 1.89837 A15 1.90241 -0.00001 0.00000 -0.00006 -0.00006 1.90235 A16 1.91319 0.00000 0.00000 0.00000 0.00000 1.91319 A17 1.92529 0.00000 0.00000 0.00005 0.00005 1.92534 A18 1.87936 0.00001 0.00000 0.00011 0.00011 1.87947 A19 2.17743 0.00000 0.00000 -0.00002 -0.00002 2.17742 A20 2.01648 0.00000 0.00000 0.00002 0.00002 2.01649 A21 2.08914 0.00000 0.00000 0.00000 0.00000 2.08914 A22 2.12690 0.00000 0.00000 -0.00001 -0.00001 2.12689 A23 2.12590 0.00001 0.00000 0.00004 0.00004 2.12594 A24 2.03039 0.00000 0.00000 -0.00003 -0.00003 2.03036 D1 -0.01797 0.00000 0.00000 0.00001 0.00001 -0.01796 D2 -3.14094 0.00000 0.00000 0.00003 0.00003 -3.14091 D3 3.12643 0.00001 0.00000 0.00021 0.00021 3.12664 D4 0.00346 0.00001 0.00000 0.00023 0.00023 0.00369 D5 -2.00934 0.00000 0.00000 -0.00002 -0.00002 -2.00936 D6 2.17208 0.00001 0.00000 0.00010 0.00010 2.17218 D7 0.10551 -0.00001 0.00000 -0.00006 -0.00006 0.10545 D8 1.11432 0.00000 0.00000 -0.00003 -0.00003 1.11429 D9 -0.98745 0.00001 0.00000 0.00009 0.00009 -0.98736 D10 -3.05401 -0.00001 0.00000 -0.00008 -0.00008 -3.05408 D11 -3.08780 0.00000 0.00000 0.00028 0.00028 -3.08752 D12 -0.97738 0.00000 0.00000 0.00021 0.00021 -0.97717 D13 1.06722 0.00000 0.00000 0.00025 0.00025 1.06748 D14 -0.97738 0.00000 0.00000 0.00021 0.00021 -0.97717 D15 1.13303 0.00000 0.00000 0.00014 0.00014 1.13317 D16 -3.10555 0.00000 0.00000 0.00019 0.00019 -3.10536 D17 1.06722 0.00000 0.00000 0.00025 0.00025 1.06748 D18 -3.10555 0.00000 0.00000 0.00019 0.00019 -3.10536 D19 -1.06094 0.00000 0.00000 0.00023 0.00023 -1.06071 D20 -2.00934 0.00000 0.00000 -0.00002 -0.00002 -2.00936 D21 1.11432 0.00000 0.00000 -0.00003 -0.00003 1.11429 D22 2.17208 0.00001 0.00000 0.00010 0.00010 2.17218 D23 -0.98745 0.00001 0.00000 0.00009 0.00009 -0.98736 D24 0.10551 -0.00001 0.00000 -0.00006 -0.00006 0.10545 D25 -3.05401 -0.00001 0.00000 -0.00008 -0.00008 -3.05408 D26 3.12643 0.00001 0.00000 0.00021 0.00021 3.12664 D27 -0.01797 0.00000 0.00000 0.00001 0.00001 -0.01796 D28 0.00346 0.00001 0.00000 0.00023 0.00023 0.00369 D29 -3.14094 0.00000 0.00000 0.00003 0.00003 -3.14091 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000558 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-1.446296D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0734 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.077 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5525 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0869 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0836 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5089 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0869 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0836 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3161 -DE/DX = 0.0 ! ! R13 R(5,14) 1.077 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.8049 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8624 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.3325 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.7577 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.6989 -DE/DX = 0.0 ! ! A6 A(3,2,9) 115.5355 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3705 -DE/DX = 0.0 ! ! A8 A(2,3,10) 109.618 -DE/DX = 0.0 ! ! A9 A(2,3,11) 110.311 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.774 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.9998 -DE/DX = 0.0 ! ! A12 A(10,3,11) 107.6793 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.3705 -DE/DX = 0.0 ! ! A14 A(3,4,12) 108.774 -DE/DX = 0.0 ! ! A15 A(3,4,13) 108.9998 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.618 -DE/DX = 0.0 ! ! A17 A(5,4,13) 110.311 -DE/DX = 0.0 ! ! A18 A(12,4,13) 107.6793 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.7577 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.5355 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.6989 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.8624 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.8049 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.3325 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -1.0298 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) -179.9627 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.1311 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1982 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -115.1268 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) 124.4508 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) 6.0454 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) 63.8459 -DE/DX = 0.0 ! ! D9 D(9,2,3,10) -56.5765 -DE/DX = 0.0 ! ! D10 D(9,2,3,11) -174.9819 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -176.9177 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) -55.9999 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) 61.1474 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) -55.9999 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) 64.918 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -177.9348 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) 61.1474 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) -177.9348 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) -60.7876 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -115.1268 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) 63.8459 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) 124.4508 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) -56.5765 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 6.0454 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) -174.9819 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) 179.1311 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) -1.0298 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) 0.1982 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -179.9627 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.316133 3 6 0 1.239657 0.000000 2.176361 4 6 0 1.354451 -1.308942 3.003248 5 6 0 2.553375 -1.277530 3.918854 6 6 0 3.592765 -2.079072 3.821871 7 1 0 0.913093 0.016413 -0.566341 8 1 0 -0.911537 -0.013825 -0.566617 9 1 0 -0.935394 -0.017424 1.849741 10 1 0 1.209281 0.844227 2.860219 11 1 0 2.124833 0.107028 1.560528 12 1 0 0.448949 -1.431453 3.591773 13 1 0 1.421847 -2.150561 2.323999 14 1 0 2.531824 -0.522145 4.686272 15 1 0 4.428485 -2.006779 4.491567 16 1 0 3.649966 -2.843742 3.069038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316133 0.000000 3 C 2.504655 1.508888 0.000000 4 C 3.545047 2.528679 1.552497 0.000000 5 C 4.848631 3.863413 2.528679 1.508888 0.000000 6 C 5.642446 4.848631 3.545047 2.504655 1.316133 7 H 1.074593 2.092299 2.762124 3.833187 4.947908 8 H 1.073381 2.091851 3.485937 4.422213 5.807066 9 H 2.072874 1.077034 2.199507 2.870885 4.247423 10 H 3.218064 2.135248 1.086879 2.162792 2.725647 11 H 2.638488 2.141518 1.083625 2.163308 2.768096 12 H 3.892486 2.725647 2.162792 1.086879 2.135248 13 H 3.470956 2.768096 2.163308 1.083625 2.141518 14 H 5.352001 4.247423 2.870885 2.199507 1.077034 15 H 6.619125 5.807066 4.422213 3.485937 2.091851 16 H 5.552307 4.947908 3.833187 2.762124 2.092299 6 7 8 9 10 6 C 0.000000 7 H 5.552307 0.000000 8 H 6.619125 1.824880 0.000000 9 H 5.352001 3.042285 2.416479 0.000000 10 H 3.892486 3.537558 4.120356 2.522526 0.000000 11 H 3.470956 2.449509 3.709298 3.076381 1.752398 12 H 3.218064 4.427376 4.599218 2.636392 2.508385 13 H 2.638488 3.648106 4.285555 3.214308 3.049832 14 H 2.072874 5.522706 6.301426 4.508021 2.636392 15 H 1.073381 6.483342 7.620560 6.301426 4.599218 16 H 1.074593 5.374657 6.483342 5.522706 4.427376 11 12 13 14 15 11 H 0.000000 12 H 3.049832 0.000000 13 H 2.484711 1.752398 0.000000 14 H 3.214308 2.522526 3.076381 0.000000 15 H 4.285555 4.120356 3.709298 2.416479 0.000000 16 H 3.648106 3.537558 2.449509 3.042285 1.824880 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 -0.051613 2.820751 0.617610 2 6 0 0.051613 1.931017 -0.346716 3 6 0 -0.550007 0.547772 -0.308925 4 6 0 0.550007 -0.547772 -0.308925 5 6 0 -0.051613 -1.931017 -0.346716 6 6 0 0.051613 -2.820751 0.617610 7 1 0 -0.602619 2.618890 1.517829 8 1 0 0.407524 3.788424 0.547268 9 1 0 0.612935 2.169072 -1.234550 10 1 0 -1.187584 0.403291 -1.177214 11 1 0 -1.165778 0.429428 0.574853 12 1 0 1.187584 -0.403291 -1.177214 13 1 0 1.165778 -0.429428 0.574853 14 1 0 -0.612935 -2.169072 -1.234550 15 1 0 -0.407524 -3.788424 0.547268 16 1 0 0.602619 -2.618890 1.517829 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4113946 1.4220689 1.3775162 B after Tr= 2.765690 -1.479389 4.466285 Rot= -0.142093 -0.458193 0.810190 -0.336840 Ang= 196.34 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,2,B8,1,A7,3,D6,0 H,3,B9,2,A8,1,D7,0 H,3,B10,2,A9,1,D8,0 H,4,B11,3,A10,2,D9,0 H,4,B12,3,A11,2,D10,0 H,5,B13,4,A12,3,D11,0 H,6,B14,5,A13,4,D12,0 H,6,B15,5,A14,4,D13,0 Variables: B1=1.31613329 B2=1.50888751 B3=1.55249717 B4=1.50888751 B5=1.31613329 B6=1.07459282 B7=1.07338056 B8=1.07703379 B9=1.08687855 B10=1.08362483 B11=1.08687855 B12=1.08362483 B13=1.07703379 B14=1.07338056 B15=1.07459282 A1=124.75770899 A2=111.3704642 A3=111.3704642 A4=124.75770899 A5=121.80489398 A6=121.86240901 A7=119.69889368 A8=109.61799396 A9=110.31099901 A10=108.77399599 A11=108.9997977 A12=115.5355376 A13=121.86240901 A14=121.80489398 D1=-115.12682682 D2=-176.91771259 D3=-115.12682682 D4=-1.02981716 D5=179.13110386 D6=-178.93287156 D7=124.45082619 D8=6.04543719 D9=-55.99987926 D10=61.14736366 D11=63.84587728 D12=179.13110386 D13=-1.02981716 1\1\GINC-CX1-7-36-1\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\17-Dec-2009\0\\# opt hf/3-21g geom=connectivity\\hexadiene structure 1 optimization\\0, 1\C,0.,0.,0.\C,0.,0.,1.31613329\C,1.2396570722,0.,2.1763610861\C,1.354 4506131,-1.3089418217,3.0032475434\C,2.5533749887,-1.2775301833,3.9188 539919\C,3.5927652777,-2.0790718099,3.8218710816\H,0.9130927054,0.0164 13422,-0.5663409217\H,-0.911536824,-0.0138246055,-0.5666174418\H,-0.93 53935343,-0.0174236303,1.849740953\H,1.2092810828,0.8442274461,2.86021 94785\H,2.1248332115,0.1070282595,1.5605275645\H,0.448948948,-1.431452 9833,3.5917734411\H,1.4218468056,-2.15056072,2.3239993153\H,2.53182446 3,-0.5221445895,4.6862717167\H,4.4284845961,-2.0067793821,4.4915671711 \H,3.6499656966,-2.8437415294,3.0690377262\\Version=EM64L-G09RevA.02\S tate=1-A\HF=-231.6926024\RMSD=5.603e-09\RMSF=1.043e-05\Dipole=-0.04285 37,0.0330473,0.0582622\Quadrupole=0.9433759,-1.5014776,0.5581017,-0.40 63306,-0.1032118,1.3452198\PG=C02 [X(C6H10)]\\@ WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 0 minutes 59 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 22:14:29 2009.