Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09/g09/l1.exe /home/scan-user-1/run/22269/Gau-19234.inp -scrdir=/home/scan-user-1/run/22269/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 19235. 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.3283727.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 1.31615 B2 1.50886 B3 1.55305 B4 1.50886 B5 1.31615 B6 1.07465 B7 1.07338 B8 1.07694 B9 1.08555 B10 1.08474 B11 1.08474 B12 1.08555 B13 1.07694 B14 1.07338 B15 1.07465 A1 124.81499 A2 111.34556 A3 111.34477 A4 124.81481 A5 121.82303 A6 121.86725 A7 119.67676 A8 109.97707 A9 109.97427 A10 109.39523 A11 108.33882 A12 115.49973 A13 121.86681 A14 121.82336 D1 -114.68416 D2 -180. D3 114.69447 D4 -1.08454 D5 179.08518 D6 -178.9112 D7 125.21458 D8 6.74182 D9 -58.23485 D10 58.93788 D11 -64.2758 D12 -179.11596 D13 1.09121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3162 estimate D2E/DX2 ! ! R2 R(1,7) 1.0747 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) 1.0769 estimate D2E/DX2 ! ! R6 R(3,4) 1.553 estimate D2E/DX2 ! ! R7 R(3,10) 1.0855 estimate D2E/DX2 ! ! R8 R(3,11) 1.0847 estimate D2E/DX2 ! ! R9 R(4,5) 1.5089 estimate D2E/DX2 ! ! R10 R(4,12) 1.0847 estimate D2E/DX2 ! ! R11 R(4,13) 1.0855 estimate D2E/DX2 ! ! R12 R(5,6) 1.3162 estimate D2E/DX2 ! ! R13 R(5,14) 1.0769 estimate D2E/DX2 ! ! R14 R(6,15) 1.0734 estimate D2E/DX2 ! ! R15 R(6,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,7) 121.823 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.8673 estimate D2E/DX2 ! ! A3 A(7,1,8) 116.3095 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.815 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.6768 estimate D2E/DX2 ! ! A6 A(3,2,9) 115.5001 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.3456 estimate D2E/DX2 ! ! A8 A(2,3,10) 109.9771 estimate D2E/DX2 ! ! A9 A(2,3,11) 109.9743 estimate D2E/DX2 ! ! A10 A(4,3,10) 108.3405 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.395 estimate D2E/DX2 ! ! A12 A(10,3,11) 107.7219 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.3448 estimate D2E/DX2 ! ! A14 A(3,4,12) 109.3952 estimate D2E/DX2 ! ! A15 A(3,4,13) 108.3388 estimate D2E/DX2 ! ! A16 A(5,4,12) 109.9763 estimate D2E/DX2 ! ! A17 A(5,4,13) 109.9773 estimate D2E/DX2 ! ! A18 A(12,4,13) 107.7218 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.8148 estimate D2E/DX2 ! ! A20 A(4,5,14) 115.4997 estimate D2E/DX2 ! ! A21 A(6,5,14) 119.6776 estimate D2E/DX2 ! ! A22 A(5,6,15) 121.8668 estimate D2E/DX2 ! ! A23 A(5,6,16) 121.8234 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.3095 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -1.0845 estimate D2E/DX2 ! ! D2 D(7,1,2,9) -179.9957 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.0852 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.174 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -114.6842 estimate D2E/DX2 ! ! D6 D(1,2,3,10) 125.2146 estimate D2E/DX2 ! ! D7 D(1,2,3,11) 6.7418 estimate D2E/DX2 ! ! D8 D(9,2,3,4) 64.2678 estimate D2E/DX2 ! ! D9 D(9,2,3,10) -55.8335 estimate D2E/DX2 ! ! D10 D(9,2,3,11) -174.3063 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,12) -58.2349 estimate D2E/DX2 ! ! D13 D(2,3,4,13) 58.9379 estimate D2E/DX2 ! ! D14 D(10,3,4,5) -58.9366 estimate D2E/DX2 ! ! D15 D(10,3,4,12) 62.8286 estimate D2E/DX2 ! ! D16 D(10,3,4,13) -179.9987 estimate D2E/DX2 ! ! D17 D(11,3,4,5) 58.2371 estimate D2E/DX2 ! ! D18 D(11,3,4,12) -179.9978 estimate D2E/DX2 ! ! D19 D(11,3,4,13) -62.825 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 114.6945 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -64.2758 estimate D2E/DX2 ! ! D22 D(12,4,5,6) -6.7327 estimate D2E/DX2 ! ! D23 D(12,4,5,14) 174.297 estimate D2E/DX2 ! ! D24 D(13,4,5,6) -125.2067 estimate D2E/DX2 ! ! D25 D(13,4,5,14) 55.823 estimate D2E/DX2 ! ! D26 D(4,5,6,15) -179.116 estimate D2E/DX2 ! ! D27 D(4,5,6,16) 1.0912 estimate D2E/DX2 ! ! D28 D(14,5,6,15) -0.1857 estimate D2E/DX2 ! ! D29 D(14,5,6,16) -179.9786 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 1.316151 3 6 0 1.238775 0.000000 2.177603 4 6 0 1.357993 -1.314334 2.996301 5 6 0 2.596769 -1.314315 3.857743 6 6 0 2.596773 -1.314500 5.173893 7 1 0 0.912948 0.017283 -0.566661 8 1 0 -0.911474 -0.014554 -0.566692 9 1 0 -0.935509 -0.017780 1.849349 10 1 0 1.207380 0.833525 2.872342 11 1 0 2.121024 0.119684 1.557945 12 1 0 0.475726 -1.434042 3.615934 13 1 0 1.389410 -2.147839 2.301536 14 1 0 3.532276 -1.296666 3.324530 15 1 0 3.508259 -1.300412 5.740578 16 1 0 1.683834 -1.332072 5.740559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316151 0.000000 3 C 2.505298 1.508861 0.000000 4 C 3.542519 2.528740 1.553046 0.000000 5 C 4.832475 3.863978 2.528724 1.508857 0.000000 6 C 5.936355 4.832527 3.542573 2.505291 1.316150 7 H 1.074652 2.092547 2.763593 3.829617 4.917699 8 H 1.073376 2.091912 3.486394 4.419823 5.794202 9 H 2.072579 1.076937 2.198994 2.873448 4.265166 10 H 3.225349 2.138752 1.085547 2.156699 2.741284 11 H 2.634437 2.138113 1.084741 2.169675 2.751683 12 H 3.918899 2.751689 2.169681 1.084745 2.138138 13 H 3.441038 2.741287 2.156678 1.085548 2.138751 14 H 5.021037 4.265197 2.873488 2.198989 1.076940 15 H 6.852240 5.794351 4.420002 3.486386 2.091907 16 H 6.128926 4.917835 3.829772 2.763592 2.092550 6 7 8 9 10 6 C 0.000000 7 H 6.128856 0.000000 8 H 6.852151 1.824699 0.000000 9 H 5.021064 3.042224 2.416163 0.000000 10 H 3.441157 3.546785 4.127437 2.522539 0.000000 11 H 3.918967 2.446198 3.705151 3.073467 1.752699 12 H 2.634458 4.448776 4.629647 2.667996 2.496018 13 H 3.225308 3.625097 4.251083 3.185416 3.040968 14 H 2.072590 4.871213 6.044199 4.875737 3.185487 15 H 1.073376 6.946454 7.808273 6.044326 4.251413 16 H 1.074652 6.495849 6.946431 4.871328 3.625395 11 12 13 14 15 11 H 0.000000 12 H 3.058821 0.000000 13 H 2.495966 1.752703 0.000000 14 H 2.668052 3.073482 2.522476 0.000000 15 H 4.629850 3.705162 4.127306 2.416170 0.000000 16 H 4.448932 2.446213 3.546694 3.042234 1.824699 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956461 -0.218776 -0.146646 2 6 0 1.870265 0.453966 0.169346 3 6 0 0.544023 -0.170182 0.527372 4 6 0 -0.544005 0.170188 -0.527283 5 6 0 -1.870235 -0.453967 -0.169240 6 6 0 -2.956481 0.218776 0.146573 7 1 0 2.975297 -1.293234 -0.154617 8 1 0 3.872962 0.275058 -0.407971 9 1 0 1.890118 1.530715 0.166051 10 1 0 0.210226 0.196471 1.493062 11 1 0 0.649359 -1.247245 0.601546 12 1 0 -0.649318 1.247255 -0.601489 13 1 0 -0.210192 -0.196497 -1.492957 14 1 0 -1.890110 -1.530719 -0.166075 15 1 0 -3.873107 -0.275064 0.407449 16 1 0 -2.975403 1.293233 0.154268 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9067655 1.3637481 1.3465298 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 213.0910898601 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687320. SCF Done: E(RHF) = -231.692535270 A.U. after 11 cycles Convg = 0.3966D-08 -V/T = 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17277 -11.17255 -11.16819 -11.16798 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09909 -1.05402 -0.97642 -0.86631 Alpha occ. eigenvalues -- -0.76233 -0.75261 -0.65914 -0.63806 -0.61329 Alpha occ. eigenvalues -- -0.56626 -0.56539 -0.52793 -0.49667 -0.48258 Alpha occ. eigenvalues -- -0.46368 -0.37255 -0.35296 Alpha virt. eigenvalues -- 0.18370 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32313 0.33425 0.34212 0.37388 0.37414 Alpha virt. eigenvalues -- 0.37828 0.39230 0.43778 0.51320 0.53020 Alpha virt. eigenvalues -- 0.60385 0.60432 0.85538 0.90358 0.92872 Alpha virt. eigenvalues -- 0.94066 0.98694 0.99997 1.01556 1.01843 Alpha virt. eigenvalues -- 1.09462 1.10503 1.11893 1.12369 1.12455 Alpha virt. eigenvalues -- 1.19320 1.21501 1.27303 1.30310 1.33137 Alpha virt. eigenvalues -- 1.36150 1.36848 1.39497 1.39601 1.42245 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62117 1.66280 1.72135 Alpha virt. eigenvalues -- 1.76259 1.81097 1.98566 2.16357 2.22780 Alpha virt. eigenvalues -- 2.52948 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195533 0.544590 -0.080071 0.000761 -0.000055 0.000000 2 C 0.544590 5.268798 0.273820 -0.082145 0.004457 -0.000055 3 C -0.080071 0.273820 5.462881 0.234658 -0.082150 0.000762 4 C 0.000761 -0.082145 0.234658 5.462878 0.273819 -0.080071 5 C -0.000055 0.004457 -0.082150 0.273819 5.268799 0.544590 6 C 0.000000 -0.000055 0.000762 -0.080071 0.544590 5.195529 7 H 0.399799 -0.054805 -0.001949 0.000056 -0.000001 0.000000 8 H 0.396011 -0.051140 0.002627 -0.000070 0.000001 0.000000 9 H -0.040983 0.398236 -0.040162 -0.000141 -0.000032 0.000002 10 H 0.000949 -0.045515 0.382648 -0.049114 0.000962 0.000916 11 H 0.001784 -0.049628 0.391642 -0.043505 -0.000104 0.000182 12 H 0.000182 -0.000104 -0.043505 0.391643 -0.049625 0.001785 13 H 0.000917 0.000963 -0.049118 0.382649 -0.045514 0.000947 14 H 0.000002 -0.000032 -0.000141 -0.040162 0.398237 -0.040980 15 H 0.000000 0.000001 -0.000070 0.002627 -0.051141 0.396011 16 H 0.000000 -0.000001 0.000056 -0.001948 -0.054804 0.399800 7 8 9 10 11 12 1 C 0.399799 0.396011 -0.040983 0.000949 0.001784 0.000182 2 C -0.054805 -0.051140 0.398236 -0.045515 -0.049628 -0.000104 3 C -0.001949 0.002627 -0.040162 0.382648 0.391642 -0.043505 4 C 0.000056 -0.000070 -0.000141 -0.049114 -0.043505 0.391643 5 C -0.000001 0.000001 -0.000032 0.000962 -0.000104 -0.049625 6 C 0.000000 0.000000 0.000002 0.000916 0.000182 0.001785 7 H 0.469532 -0.021668 0.002310 0.000058 0.002262 0.000003 8 H -0.021668 0.466146 -0.002116 -0.000059 0.000055 0.000000 9 H 0.002310 -0.002116 0.459330 -0.000551 0.002211 0.001405 10 H 0.000058 -0.000059 -0.000551 0.500964 -0.022569 -0.001044 11 H 0.002262 0.000055 0.002211 -0.022569 0.499280 0.002814 12 H 0.000003 0.000000 0.001405 -0.001044 0.002814 0.499274 13 H 0.000061 -0.000010 0.000209 0.003366 -0.001044 -0.022568 14 H 0.000000 0.000000 0.000000 0.000209 0.001405 0.002211 15 H 0.000000 0.000000 0.000000 -0.000010 0.000000 0.000055 16 H 0.000000 0.000000 0.000000 0.000061 0.000003 0.002262 13 14 15 16 1 C 0.000917 0.000002 0.000000 0.000000 2 C 0.000963 -0.000032 0.000001 -0.000001 3 C -0.049118 -0.000141 -0.000070 0.000056 4 C 0.382649 -0.040162 0.002627 -0.001948 5 C -0.045514 0.398237 -0.051141 -0.054804 6 C 0.000947 -0.040980 0.396011 0.399800 7 H 0.000061 0.000000 0.000000 0.000000 8 H -0.000010 0.000000 0.000000 0.000000 9 H 0.000209 0.000000 0.000000 0.000000 10 H 0.003366 0.000209 -0.000010 0.000061 11 H -0.001044 0.001405 0.000000 0.000003 12 H -0.022568 0.002211 0.000055 0.002262 13 H 0.500964 -0.000551 -0.000059 0.000058 14 H -0.000551 0.459324 -0.002116 0.002310 15 H -0.000059 -0.002116 0.466146 -0.021668 16 H 0.000058 0.002310 -0.021668 0.469528 Mulliken atomic charges: 1 1 C -0.419419 2 C -0.207440 3 C -0.451930 4 C -0.451934 5 C -0.207438 6 C -0.419419 7 H 0.204341 8 H 0.210223 9 H 0.220282 10 H 0.228729 11 H 0.215212 12 H 0.215212 13 H 0.228730 14 H 0.220286 15 H 0.210223 16 H 0.204344 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004855 2 C 0.012842 3 C -0.007989 4 C -0.007993 5 C 0.012847 6 C -0.004853 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.3233 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0000 Z= -0.0007 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9000 YY= -36.1952 ZZ= -42.0924 XY= -0.0370 XZ= -1.6284 YZ= 0.2411 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1626 YY= 2.8673 ZZ= -3.0299 XY= -0.0370 XZ= -1.6284 YZ= 0.2411 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0085 YYY= 0.0000 ZZZ= -0.0008 XYY= -0.0004 XXY= 0.0003 XXZ= -0.0089 XZZ= 0.0017 YZZ= 0.0000 YYZ= -0.0011 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.2251 YYYY= -93.2247 ZZZZ= -87.8108 XXXY= 3.9160 XXXZ= -36.2360 YYYX= -1.7155 YYYZ= 0.1356 ZZZX= -1.0253 ZZZY= 1.3293 XXYY= -183.2169 XXZZ= -217.9095 YYZZ= -33.4090 XXYZ= -1.2212 YYXZ= -0.6221 ZZXY= -0.2025 N-N= 2.130910898601D+02 E-N=-9.643569498251D+02 KE= 2.312827157950D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007338 -0.000033355 0.000006203 2 6 -0.000014150 -0.000013629 0.000001211 3 6 0.000015720 -0.000065245 0.000026058 4 6 -0.000022191 0.000082351 -0.000033741 5 6 0.000013608 -0.000009146 -0.000001729 6 6 -0.000003476 -0.000014523 -0.000005251 7 1 0.000000553 0.000014505 -0.000001788 8 1 0.000000290 0.000013227 0.000000714 9 1 -0.000003765 0.000012115 -0.000003835 10 1 0.000005890 0.000002645 0.000002315 11 1 0.000005522 0.000019762 -0.000010234 12 1 -0.000001067 -0.000018850 0.000011146 13 1 -0.000003733 -0.000004196 0.000001122 14 1 0.000001353 0.000000079 0.000006602 15 1 -0.000000858 0.000009743 -0.000000025 16 1 -0.000001034 0.000004518 0.000001230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082351 RMS 0.000019108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054512 RMS 0.000009568 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 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04206 Eigenvalues --- 0.04207 0.05450 0.05450 0.09091 0.09091 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27394 0.31465 0.31466 Eigenvalues --- 0.35332 0.35332 0.35427 0.35428 0.36367 Eigenvalues --- 0.36367 0.36648 0.36648 0.36807 0.36807 Eigenvalues --- 0.62900 0.629001000.000001000.000001000.00000 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=-6.17621341D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018939 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48717 -0.00001 0.00000 -0.00001 -0.00001 2.48716 R2 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R3 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R4 2.85133 0.00001 0.00000 0.00002 0.00002 2.85136 R5 2.03512 0.00000 0.00000 0.00000 0.00000 2.03512 R6 2.93483 -0.00005 0.00000 -0.00020 -0.00020 2.93463 R7 2.05139 0.00000 0.00000 0.00001 0.00001 2.05140 R8 2.04986 0.00001 0.00000 0.00004 0.00004 2.04990 R9 2.85133 0.00001 0.00000 0.00003 0.00003 2.85135 R10 2.04987 0.00001 0.00000 0.00003 0.00003 2.04990 R11 2.05139 0.00000 0.00000 0.00001 0.00001 2.05140 R12 2.48716 0.00000 0.00000 -0.00001 -0.00001 2.48716 R13 2.03512 0.00000 0.00000 -0.00001 -0.00001 2.03512 R14 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R15 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 A1 2.12621 0.00000 0.00000 0.00001 0.00001 2.12622 A2 2.12698 0.00000 0.00000 -0.00001 -0.00001 2.12698 A3 2.02998 0.00000 0.00000 0.00000 0.00000 2.02998 A4 2.17843 -0.00001 0.00000 -0.00007 -0.00007 2.17837 A5 2.08875 0.00000 0.00000 0.00000 0.00000 2.08876 A6 2.01586 0.00001 0.00000 0.00007 0.00007 2.01593 A7 1.94335 -0.00001 0.00000 -0.00001 -0.00001 1.94334 A8 1.91946 0.00001 0.00000 0.00001 0.00001 1.91947 A9 1.91941 -0.00001 0.00000 -0.00004 -0.00004 1.91937 A10 1.89090 0.00000 0.00000 -0.00003 -0.00003 1.89087 A11 1.90930 0.00002 0.00000 0.00015 0.00015 1.90946 A12 1.88010 -0.00001 0.00000 -0.00009 -0.00009 1.88002 A13 1.94333 0.00000 0.00000 0.00003 0.00003 1.94336 A14 1.90931 0.00001 0.00000 0.00015 0.00015 1.90946 A15 1.89087 0.00000 0.00000 0.00000 0.00000 1.89087 A16 1.91945 -0.00001 0.00000 -0.00008 -0.00008 1.91937 A17 1.91947 0.00000 0.00000 -0.00002 -0.00002 1.91944 A18 1.88010 -0.00001 0.00000 -0.00008 -0.00008 1.88002 A19 2.17843 -0.00001 0.00000 -0.00006 -0.00006 2.17837 A20 2.01585 0.00001 0.00000 0.00007 0.00007 2.01592 A21 2.08877 0.00000 0.00000 -0.00001 -0.00001 2.08876 A22 2.12698 0.00000 0.00000 0.00000 0.00000 2.12698 A23 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A24 2.02998 0.00000 0.00000 0.00000 0.00000 2.02998 D1 -0.01893 -0.00001 0.00000 -0.00019 -0.00019 -0.01912 D2 -3.14152 -0.00002 0.00000 -0.00059 -0.00059 3.14108 D3 3.12563 0.00001 0.00000 0.00056 0.00056 3.12618 D4 0.00304 0.00001 0.00000 0.00016 0.00016 0.00319 D5 -2.00162 -0.00001 0.00000 -0.00005 -0.00005 -2.00167 D6 2.18541 0.00000 0.00000 -0.00001 -0.00001 2.18539 D7 0.11767 0.00001 0.00000 0.00011 0.00011 0.11778 D8 1.12168 0.00000 0.00000 0.00033 0.00033 1.12202 D9 -0.97448 0.00000 0.00000 0.00037 0.00037 -0.97411 D10 -3.04222 0.00001 0.00000 0.00050 0.00050 -3.04172 D11 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D12 -1.01639 0.00000 0.00000 0.00000 0.00000 -1.01639 D13 1.02866 0.00000 0.00000 -0.00001 -0.00001 1.02865 D14 -1.02864 0.00000 0.00000 -0.00004 -0.00004 -1.02867 D15 1.09657 0.00000 0.00000 -0.00001 -0.00001 1.09656 D16 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D17 1.01643 0.00000 0.00000 -0.00007 -0.00007 1.01636 D18 -3.14155 0.00000 0.00000 -0.00005 -0.00005 3.14159 D19 -1.09650 0.00000 0.00000 -0.00006 -0.00006 -1.09656 D20 2.00180 0.00000 0.00000 -0.00021 -0.00021 2.00159 D21 -1.12182 0.00000 0.00000 -0.00002 -0.00002 -1.12185 D22 -0.11751 -0.00001 0.00000 -0.00037 -0.00037 -0.11788 D23 3.04206 -0.00001 0.00000 -0.00018 -0.00018 3.04187 D24 -2.18527 0.00000 0.00000 -0.00021 -0.00021 -2.18548 D25 0.97430 0.00000 0.00000 -0.00002 -0.00002 0.97427 D26 -3.12616 0.00001 0.00000 0.00036 0.00036 -3.12580 D27 0.01905 0.00000 0.00000 -0.00003 -0.00003 0.01902 D28 -0.00324 0.00001 0.00000 0.00017 0.00017 -0.00308 D29 -3.14122 -0.00001 0.00000 -0.00022 -0.00022 -3.14144 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000705 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-3.088085D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3162 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0747 -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) 1.0769 -DE/DX = 0.0 ! ! R6 R(3,4) 1.553 -DE/DX = -0.0001 ! ! R7 R(3,10) 1.0855 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0847 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5089 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0847 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0855 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3162 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.823 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8673 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.3095 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.815 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.6768 -DE/DX = 0.0 ! ! A6 A(3,2,9) 115.5001 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3456 -DE/DX = 0.0 ! ! A8 A(2,3,10) 109.9771 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.9743 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.3405 -DE/DX = 0.0 ! ! A11 A(4,3,11) 109.395 -DE/DX = 0.0 ! ! A12 A(10,3,11) 107.7219 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.3448 -DE/DX = 0.0 ! ! A14 A(3,4,12) 109.3952 -DE/DX = 0.0 ! ! A15 A(3,4,13) 108.3388 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.9763 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.9773 -DE/DX = 0.0 ! ! A18 A(12,4,13) 107.7218 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.8148 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.4997 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.6776 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.8668 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.8234 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -1.0845 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) 180.0043 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.0852 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.174 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -114.6842 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) 125.2146 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) 6.7418 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) 64.2678 -DE/DX = 0.0 ! ! D9 D(9,2,3,10) -55.8335 -DE/DX = 0.0 ! ! D10 D(9,2,3,11) -174.3063 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) -58.2349 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) 58.9379 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) -58.9366 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) 62.8286 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) 180.0013 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) 58.2371 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) 180.0022 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) -62.825 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 114.6945 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -64.2758 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -6.7327 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 174.297 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) -125.2067 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 55.823 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) -179.116 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 1.0912 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -0.1857 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -179.9786 -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 1.316151 3 6 0 1.238775 0.000000 2.177603 4 6 0 1.357993 -1.314334 2.996301 5 6 0 2.596769 -1.314315 3.857743 6 6 0 2.596773 -1.314500 5.173893 7 1 0 0.912948 0.017283 -0.566661 8 1 0 -0.911474 -0.014554 -0.566692 9 1 0 -0.935509 -0.017780 1.849349 10 1 0 1.207380 0.833525 2.872342 11 1 0 2.121024 0.119684 1.557945 12 1 0 0.475726 -1.434042 3.615934 13 1 0 1.389410 -2.147839 2.301536 14 1 0 3.532276 -1.296666 3.324530 15 1 0 3.508259 -1.300412 5.740578 16 1 0 1.683834 -1.332072 5.740559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316151 0.000000 3 C 2.505298 1.508861 0.000000 4 C 3.542519 2.528740 1.553046 0.000000 5 C 4.832475 3.863978 2.528724 1.508857 0.000000 6 C 5.936355 4.832527 3.542573 2.505291 1.316150 7 H 1.074652 2.092547 2.763593 3.829617 4.917699 8 H 1.073376 2.091912 3.486394 4.419823 5.794202 9 H 2.072579 1.076937 2.198994 2.873448 4.265166 10 H 3.225349 2.138752 1.085547 2.156699 2.741284 11 H 2.634437 2.138113 1.084741 2.169675 2.751683 12 H 3.918899 2.751689 2.169681 1.084745 2.138138 13 H 3.441038 2.741287 2.156678 1.085548 2.138751 14 H 5.021037 4.265197 2.873488 2.198989 1.076940 15 H 6.852240 5.794351 4.420002 3.486386 2.091907 16 H 6.128926 4.917835 3.829772 2.763592 2.092550 6 7 8 9 10 6 C 0.000000 7 H 6.128856 0.000000 8 H 6.852151 1.824699 0.000000 9 H 5.021064 3.042224 2.416163 0.000000 10 H 3.441157 3.546785 4.127437 2.522539 0.000000 11 H 3.918967 2.446198 3.705151 3.073467 1.752699 12 H 2.634458 4.448776 4.629647 2.667996 2.496018 13 H 3.225308 3.625097 4.251083 3.185416 3.040968 14 H 2.072590 4.871213 6.044199 4.875737 3.185487 15 H 1.073376 6.946454 7.808273 6.044326 4.251413 16 H 1.074652 6.495849 6.946431 4.871328 3.625395 11 12 13 14 15 11 H 0.000000 12 H 3.058821 0.000000 13 H 2.495966 1.752703 0.000000 14 H 2.668052 3.073482 2.522476 0.000000 15 H 4.629850 3.705162 4.127306 2.416170 0.000000 16 H 4.448932 2.446213 3.546694 3.042234 1.824699 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956461 -0.218776 -0.146646 2 6 0 1.870265 0.453966 0.169346 3 6 0 0.544023 -0.170182 0.527372 4 6 0 -0.544005 0.170188 -0.527283 5 6 0 -1.870235 -0.453967 -0.169240 6 6 0 -2.956481 0.218776 0.146573 7 1 0 2.975297 -1.293234 -0.154617 8 1 0 3.872962 0.275058 -0.407971 9 1 0 1.890118 1.530715 0.166051 10 1 0 0.210226 0.196471 1.493062 11 1 0 0.649359 -1.247245 0.601546 12 1 0 -0.649318 1.247255 -0.601489 13 1 0 -0.210192 -0.196497 -1.492957 14 1 0 -1.890110 -1.530719 -0.166075 15 1 0 -3.873107 -0.275064 0.407449 16 1 0 -2.975403 1.293233 0.154268 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9067655 1.3637481 1.3465298 B after Tr= 2.453593 -1.241951 4.888622 Rot= -0.425695 -0.265391 0.556349 0.662440 Ang= 230.39 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=1.31615118 B2=1.50886146 B3=1.55304639 B4=1.50885658 B5=1.31615012 B6=1.07465208 B7=1.07337638 B8=1.0769367 B9=1.08554698 B10=1.08474092 B11=1.08474475 B12=1.08554847 B13=1.07694038 B14=1.07337639 B15=1.0746518 A1=124.81499243 A2=111.34555644 A3=111.3447689 A4=124.81480824 A5=121.82302842 A6=121.86725291 A7=119.6767602 A8=109.97707155 A9=109.97426882 A10=109.39523041 A11=108.33882488 A12=115.49972729 A13=121.86680705 A14=121.82336304 D1=-114.68415871 D2=180. D3=114.6944667 D4=-1.08453729 D5=179.08518023 D6=-178.91119603 D7=125.21458106 D8=6.74182187 D9=-58.23485419 D10=58.93788217 D11=-64.27579525 D12=-179.11596036 D13=1.09120618 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 3 optimization\\0, 1\C,0.,0.,0.\C,0.,0.,1.31615118\C,1.2387750232,0.,2.1776030633\C,1.357 9934588,-1.3143338531,2.9963011619\C,2.5967694204,-1.3143150088,3.8577 431482\C,2.5967727562,-1.3145000261,5.1738932552\H,0.9129476928,0.0172 830197,-0.5666611867\H,-0.9114740009,-0.0145543931,-0.566692305\H,-0.9 355085628,-0.0177798099,1.8493493261\H,1.2073797063,0.8335252186,2.872 3420717\H,2.1210235384,0.1196836388,1.5579448934\H,0.4757256799,-1.434 0419351,3.6159338869\H,1.389410279,-2.1478387671,2.3015364374\H,3.5322 761534,-1.2966656276,3.3245300258\H,3.5082587038,-1.3004119171,5.74057 81475\H,1.6838340345,-1.3320720317,5.7405594764\\Version=EM64L-G09RevA .02\State=1-A\HF=-231.6925353\RMSD=3.966e-09\RMSF=1.911e-05\Dipole=0.0 000161,-0.0002814,0.0000128\Quadrupole=1.6560554,-2.7124574,1.0564019, 0.1497952,-0.7247646,0.3995561\PG=C01 [X(C6H10)]\\@ I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 0 hours 0 minutes 16.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 22:20:12 2009.