Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64376/Gau-27039.inp -scrdir=/home/scan-user-1/run/64376/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 27040. 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. 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 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: EM64L-G09RevC.01 23-Sep-2011 23-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2797601.cx1b/rwf ---------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq rhf/3-21g geom=connectivity ---------------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=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; 1/5=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-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 1.20185 -0.90294 0.26041 C 0.01252 -1.38575 -0.23794 H 2.12224 -1.24783 -0.18148 H 1.28681 -0.72088 1.31587 H 0.00311 -1.82838 -1.21811 C -1.2153 -0.82431 0.25584 H -2.11703 -1.25053 -0.15933 H -1.29089 -0.75526 1.33017 C -1.21528 0.82458 -0.25601 C 0.0127 1.38563 0.23802 H -2.11687 1.25057 0.15969 H -1.29092 0.75626 -1.33038 H 0.00334 1.82619 1.21916 C 1.20196 0.90293 -0.2605 H 2.12238 1.2476 0.18152 H 1.28714 0.72137 -1.31603 The following ModRedundant input section has been read: B 6 9 D B 1 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3769 estimate D2E/DX2 ! ! R2 R(1,3) 1.0777 estimate D2E/DX2 ! ! R3 R(1,4) 1.0744 estimate D2E/DX2 ! ! R4 R(1,14) 1.8795 calc D2E/DXDY, step= 0.0026 ! ! R5 R(2,5) 1.0755 estimate D2E/DX2 ! ! R6 R(2,6) 1.4376 estimate D2E/DX2 ! ! R7 R(6,7) 1.0803 estimate D2E/DX2 ! ! R8 R(6,8) 1.0792 estimate D2E/DX2 ! ! R9 R(6,9) 1.7265 calc D2E/DXDY, step= 0.0026 ! ! R10 R(6,12) 2.2405 estimate D2E/DX2 ! ! R11 R(8,9) 2.24 estimate D2E/DX2 ! ! R12 R(9,10) 1.4376 estimate D2E/DX2 ! ! R13 R(9,11) 1.0803 estimate D2E/DX2 ! ! R14 R(9,12) 1.0792 estimate D2E/DX2 ! ! R15 R(10,13) 1.0755 estimate D2E/DX2 ! ! R16 R(10,14) 1.3769 estimate D2E/DX2 ! ! R17 R(14,15) 1.0777 estimate D2E/DX2 ! ! R18 R(14,16) 1.0744 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.4947 estimate D2E/DX2 ! ! A2 A(2,1,4) 118.8988 estimate D2E/DX2 ! ! A3 A(2,1,14) 103.6887 estimate D2E/DX2 ! ! A4 A(3,1,4) 112.9237 estimate D2E/DX2 ! ! A5 A(3,1,14) 101.1748 estimate D2E/DX2 ! ! A6 A(4,1,14) 96.2834 estimate D2E/DX2 ! ! A7 A(1,2,5) 118.7972 estimate D2E/DX2 ! ! A8 A(1,2,6) 118.4553 estimate D2E/DX2 ! ! A9 A(5,2,6) 117.7933 estimate D2E/DX2 ! ! A10 A(2,6,7) 115.2656 estimate D2E/DX2 ! ! A11 A(2,6,8) 115.2609 estimate D2E/DX2 ! ! A12 A(2,6,9) 105.7323 estimate D2E/DX2 ! ! A13 A(2,6,12) 93.5063 estimate D2E/DX2 ! ! A14 A(7,6,8) 110.4476 estimate D2E/DX2 ! ! A15 A(7,6,9) 105.2403 estimate D2E/DX2 ! ! A16 A(7,6,12) 88.7437 estimate D2E/DX2 ! ! A17 A(8,6,12) 131.092 estimate D2E/DX2 ! ! A18 A(6,9,10) 105.715 estimate D2E/DX2 ! ! A19 A(6,9,11) 105.218 estimate D2E/DX2 ! ! A20 A(8,9,10) 93.4821 estimate D2E/DX2 ! ! A21 A(8,9,11) 88.7081 estimate D2E/DX2 ! ! A22 A(8,9,12) 131.1425 estimate D2E/DX2 ! ! A23 A(10,9,11) 115.2595 estimate D2E/DX2 ! ! A24 A(10,9,12) 115.2576 estimate D2E/DX2 ! ! A25 A(11,9,12) 110.4593 estimate D2E/DX2 ! ! A26 A(9,10,13) 117.7689 estimate D2E/DX2 ! ! A27 A(9,10,14) 118.4589 estimate D2E/DX2 ! ! A28 A(13,10,14) 118.7763 estimate D2E/DX2 ! ! A29 A(1,14,10) 103.6764 estimate D2E/DX2 ! ! A30 A(1,14,15) 101.167 estimate D2E/DX2 ! ! A31 A(1,14,16) 96.3107 estimate D2E/DX2 ! ! A32 A(10,14,15) 118.4944 estimate D2E/DX2 ! ! A33 A(10,14,16) 118.9087 estimate D2E/DX2 ! ! A34 A(15,14,16) 112.9103 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -19.1074 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -173.6765 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -162.8026 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 42.6282 estimate D2E/DX2 ! ! D5 D(14,1,2,5) 91.9424 estimate D2E/DX2 ! ! D6 D(14,1,2,6) -62.6268 estimate D2E/DX2 ! ! D7 D(2,1,14,10) 54.5137 estimate D2E/DX2 ! ! D8 D(2,1,14,15) 177.7783 estimate D2E/DX2 ! ! D9 D(2,1,14,16) -67.3206 estimate D2E/DX2 ! ! D10 D(3,1,14,10) 177.7868 estimate D2E/DX2 ! ! D11 D(3,1,14,15) -58.9486 estimate D2E/DX2 ! ! D12 D(3,1,14,16) 55.9524 estimate D2E/DX2 ! ! D13 D(4,1,14,10) -67.3038 estimate D2E/DX2 ! ! D14 D(4,1,14,15) 55.9608 estimate D2E/DX2 ! ! D15 D(4,1,14,16) 170.8618 estimate D2E/DX2 ! ! D16 D(1,2,6,7) -179.1548 estimate D2E/DX2 ! ! D17 D(1,2,6,8) -48.6243 estimate D2E/DX2 ! ! D18 D(1,2,6,9) 65.0639 estimate D2E/DX2 ! ! D19 D(1,2,6,12) 90.58 estimate D2E/DX2 ! ! D20 D(5,2,6,7) 26.0205 estimate D2E/DX2 ! ! D21 D(5,2,6,8) 156.5511 estimate D2E/DX2 ! ! D22 D(5,2,6,9) -89.7607 estimate D2E/DX2 ! ! D23 D(5,2,6,12) -64.2447 estimate D2E/DX2 ! ! D24 D(2,6,9,10) -54.9183 estimate D2E/DX2 ! ! D25 D(2,6,9,11) -177.3259 estimate D2E/DX2 ! ! D26 D(6,6,9,12) 0.0 estimate D2E/DX2 ! ! D27 D(7,6,9,10) -177.3529 estimate D2E/DX2 ! ! D28 D(7,6,9,11) 60.2395 estimate D2E/DX2 ! ! D29 D(6,8,9,9) 0.0 estimate D2E/DX2 ! ! D30 D(6,8,9,10) -117.6802 estimate D2E/DX2 ! ! D31 D(6,9,10,13) -89.6347 estimate D2E/DX2 ! ! D32 D(6,9,10,14) 65.0849 estimate D2E/DX2 ! ! D33 D(8,9,10,13) -64.1095 estimate D2E/DX2 ! ! D34 D(8,9,10,14) 90.6101 estimate D2E/DX2 ! ! D35 D(11,9,10,13) 26.1045 estimate D2E/DX2 ! ! D36 D(11,9,10,14) -179.1759 estimate D2E/DX2 ! ! D37 D(12,9,10,13) 156.6431 estimate D2E/DX2 ! ! D38 D(12,9,10,14) -48.6373 estimate D2E/DX2 ! ! D39 D(9,10,14,1) -62.6504 estimate D2E/DX2 ! ! D40 D(9,10,14,15) -173.682 estimate D2E/DX2 ! ! D41 D(9,10,14,16) 42.6338 estimate D2E/DX2 ! ! D42 D(13,10,14,1) 91.8118 estimate D2E/DX2 ! ! D43 D(13,10,14,15) -19.2198 estimate D2E/DX2 ! ! D44 D(13,10,14,16) -162.9039 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201848 -0.902938 0.260409 2 6 0 0.012522 -1.385748 -0.237941 3 1 0 2.122245 -1.247826 -0.181482 4 1 0 1.286813 -0.720877 1.315871 5 1 0 0.003105 -1.828385 -1.218107 6 6 0 -1.215304 -0.824314 0.255837 7 1 0 -2.117025 -1.250529 -0.159333 8 1 0 -1.290888 -0.755262 1.330173 9 6 0 -1.215275 0.824581 -0.256012 10 6 0 0.012697 1.385632 0.238024 11 1 0 -2.116866 1.250572 0.159695 12 1 0 -1.290917 0.756256 -1.330379 13 1 0 0.003338 1.826194 1.219158 14 6 0 1.201958 0.902935 -0.260499 15 1 0 2.122383 1.247600 0.181522 16 1 0 1.287139 0.721374 -1.316027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376936 0.000000 3 H 1.077657 2.114979 0.000000 4 H 1.074414 2.116648 1.793792 0.000000 5 H 2.116471 1.075520 2.429484 3.048856 0.000000 6 C 2.418435 1.437561 3.392616 2.719368 2.159905 7 H 3.363321 2.135284 4.239329 3.747382 2.439236 8 H 2.716604 2.134331 3.765262 2.577970 3.052825 9 C 3.015543 2.528511 3.929309 3.334622 3.073809 10 C 2.579173 2.811954 3.400188 2.687472 3.528500 11 H 3.957475 3.412124 4.932388 4.099803 3.984042 12 H 3.390783 2.735060 4.121405 3.978599 2.892657 13 H 3.131100 3.527008 3.987625 2.853810 4.392744 14 C 1.879500 2.579406 2.340715 2.264709 3.132789 15 H 2.340602 3.400291 2.521691 2.420708 3.988982 16 H 2.265130 2.688286 2.421228 3.001163 2.856501 6 7 8 9 10 6 C 0.000000 7 H 1.080336 0.000000 8 H 1.079202 1.773815 0.000000 9 C 1.726512 2.264637 2.240001 0.000000 10 C 2.528273 3.412177 2.734145 1.437625 0.000000 11 H 2.264334 2.521365 2.464879 1.080345 2.135278 12 H 2.240536 2.465966 3.059938 1.079191 2.134341 13 H 3.072176 3.982763 2.889855 2.159716 1.075549 14 C 3.015485 3.957687 3.390300 2.418507 1.376903 15 H 3.929187 4.932485 4.120834 3.392690 2.114952 16 H 3.334986 4.100570 3.978574 2.719625 2.116723 11 12 13 14 15 11 H 0.000000 12 H 1.773939 0.000000 13 H 2.439071 3.052868 0.000000 14 C 3.363332 2.716722 2.116242 0.000000 15 H 4.239306 3.765352 2.429364 1.077664 0.000000 16 H 3.747673 2.578331 3.048924 1.074412 1.793656 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 -1.201848 0.902938 0.260409 2 6 0 -0.012522 1.385748 -0.237941 3 1 0 -2.122245 1.247826 -0.181482 4 1 0 -1.286813 0.720877 1.315871 5 1 0 -0.003105 1.828385 -1.218107 6 6 0 1.215304 0.824314 0.255837 7 1 0 2.117025 1.250529 -0.159333 8 1 0 1.290888 0.755262 1.330173 9 6 0 1.215275 -0.824581 -0.256012 10 6 0 -0.012697 -1.385632 0.238024 11 1 0 2.116866 -1.250572 0.159695 12 1 0 1.290916 -0.756256 -1.330379 13 1 0 -0.003338 -1.826194 1.219158 14 6 0 -1.201958 -0.902935 -0.260499 15 1 0 -2.122383 -1.247600 0.181522 16 1 0 -1.287139 -0.721374 -1.316027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6096988 4.5158952 2.6303206 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 236.5956568694 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687468. SCF Done: E(RHF) = -231.613230276 A.U. after 12 cycles Convg = 0.9418D-08 -V/T = 2.0008 ********************************************************************** 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 -- -11.16978 -11.16953 -11.16859 -11.16855 -11.14935 Alpha occ. eigenvalues -- -11.14931 -1.11875 -1.02094 -0.98279 -0.86018 Alpha occ. eigenvalues -- -0.77681 -0.74882 -0.65797 -0.62059 -0.61363 Alpha occ. eigenvalues -- -0.56411 -0.53303 -0.52185 -0.51585 -0.48251 Alpha occ. eigenvalues -- -0.47035 -0.39575 -0.25436 Alpha virt. eigenvalues -- 0.11055 0.27162 0.28639 0.28703 0.30686 Alpha virt. eigenvalues -- 0.32805 0.33325 0.37353 0.37610 0.37681 Alpha virt. eigenvalues -- 0.38193 0.39215 0.42494 0.50983 0.53501 Alpha virt. eigenvalues -- 0.55921 0.56041 0.88665 0.90326 0.90976 Alpha virt. eigenvalues -- 0.94869 0.98395 1.00769 1.05952 1.06471 Alpha virt. eigenvalues -- 1.07378 1.08524 1.11331 1.18166 1.19562 Alpha virt. eigenvalues -- 1.26058 1.26778 1.28318 1.31392 1.32494 Alpha virt. eigenvalues -- 1.33784 1.38688 1.40874 1.42302 1.43500 Alpha virt. eigenvalues -- 1.45090 1.47077 1.59061 1.61040 1.70461 Alpha virt. eigenvalues -- 1.80940 2.03125 2.10574 2.29515 2.42500 Alpha virt. eigenvalues -- 2.80830 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.504113 0.472262 0.384423 0.402688 -0.045666 -0.120772 2 C 0.472262 5.364317 -0.044172 -0.046734 0.409438 0.384427 3 H 0.384423 -0.044172 0.468490 -0.025262 -0.002761 0.003677 4 H 0.402688 -0.046734 -0.025262 0.473406 0.002381 -0.000077 5 H -0.045666 0.409438 -0.002761 0.002381 0.472823 -0.042572 6 C -0.120772 0.384427 0.003677 -0.000077 -0.042572 5.481031 7 H 0.003810 -0.040510 -0.000062 -0.000085 -0.002704 0.384961 8 H 0.000620 -0.045451 -0.000076 0.001982 0.002307 0.395013 9 C -0.014076 -0.093152 0.000148 0.000659 0.000832 0.146221 10 C -0.081739 -0.070286 0.002149 -0.012732 -0.000050 -0.093224 11 H 0.000243 0.002788 0.000001 -0.000021 -0.000039 -0.022857 12 H 0.000396 -0.008602 -0.000012 -0.000017 0.000583 -0.039405 13 H 0.000245 -0.000048 -0.000029 0.000594 0.000005 0.000838 14 C -0.002996 -0.081648 -0.010014 -0.034026 0.000243 -0.014077 15 H -0.010042 0.002146 -0.001154 -0.001219 -0.000029 0.000148 16 H -0.033951 -0.012680 -0.001215 0.001557 0.000588 0.000661 7 8 9 10 11 12 1 C 0.003810 0.000620 -0.014076 -0.081739 0.000243 0.000396 2 C -0.040510 -0.045451 -0.093152 -0.070286 0.002788 -0.008602 3 H -0.000062 -0.000076 0.000148 0.002149 0.000001 -0.000012 4 H -0.000085 0.001982 0.000659 -0.012732 -0.000021 -0.000017 5 H -0.002704 0.002307 0.000832 -0.000050 -0.000039 0.000583 6 C 0.384961 0.395013 0.146221 -0.093224 -0.022857 -0.039405 7 H 0.478507 -0.024638 -0.022807 0.002789 -0.001030 -0.001208 8 H -0.024638 0.491204 -0.039499 -0.008644 -0.001211 0.002004 9 C -0.022807 -0.039499 5.481063 0.384484 0.384954 0.394970 10 C 0.002789 -0.008644 0.384484 5.364345 -0.040514 -0.045430 11 H -0.001030 -0.001211 0.384954 -0.040514 0.478526 -0.024619 12 H -0.001208 0.002004 0.394970 -0.045430 -0.024619 0.491101 13 H -0.000040 0.000589 -0.042638 0.409431 -0.002706 0.002310 14 C 0.000243 0.000394 -0.120767 0.472295 0.003812 0.000610 15 H 0.000001 -0.000012 0.003678 -0.044170 -0.000062 -0.000076 16 H -0.000021 -0.000017 -0.000088 -0.046694 -0.000085 0.001980 13 14 15 16 1 C 0.000245 -0.002996 -0.010042 -0.033951 2 C -0.000048 -0.081648 0.002146 -0.012680 3 H -0.000029 -0.010014 -0.001154 -0.001215 4 H 0.000594 -0.034026 -0.001219 0.001557 5 H 0.000005 0.000243 -0.000029 0.000588 6 C 0.000838 -0.014077 0.000148 0.000661 7 H -0.000040 0.000243 0.000001 -0.000021 8 H 0.000589 0.000394 -0.000012 -0.000017 9 C -0.042638 -0.120767 0.003678 -0.000088 10 C 0.409431 0.472295 -0.044170 -0.046694 11 H -0.002706 0.003812 -0.000062 -0.000085 12 H 0.002310 0.000610 -0.000076 0.001980 13 H 0.473057 -0.045741 -0.002764 0.002384 14 C -0.045741 5.504133 0.384436 0.402620 15 H -0.002764 0.384436 0.468495 -0.025274 16 H 0.002384 0.402620 -0.025274 0.473366 Mulliken atomic charges: 1 1 C -0.459556 2 C -0.192096 3 H 0.225870 4 H 0.236907 5 H 0.204623 6 C -0.463992 7 H 0.222797 8 H 0.225434 9 C -0.463982 10 C -0.192009 11 H 0.222823 12 H 0.225416 13 H 0.204513 14 C -0.459517 15 H 0.225899 16 H 0.236870 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003222 2 C 0.012527 6 C -0.015762 9 C -0.015743 10 C 0.012504 14 C 0.003252 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 545.0492 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1883 Y= 0.0017 Z= -0.0001 Tot= 0.1883 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7977 YY= -44.5907 ZZ= -37.2895 XY= 0.0001 XZ= 0.0006 YZ= -2.2523 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4283 YY= -5.3647 ZZ= 1.9365 XY= 0.0001 XZ= 0.0006 YZ= -2.2523 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7730 YYY= 0.0254 ZZZ= 0.0014 XYY= 0.7570 XXY= -0.0006 XXZ= 0.0000 XZZ= -0.3651 YZZ= -0.0024 YYZ= -0.0112 XYZ= 0.1453 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.3011 YYYY= -365.2865 ZZZZ= -85.4975 XXXY= 0.0034 XXXZ= 0.0048 YYYX= -0.0002 YYYZ= -13.3164 ZZZX= 0.0001 ZZZY= -2.8121 XXYY= -106.4650 XXZZ= -69.1856 YYZZ= -67.9031 XXYZ= -3.9182 YYXZ= 0.0007 ZZXY= -0.0008 N-N= 2.365956568694D+02 E-N=-1.011625238679D+03 KE= 2.314342948900D+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 -0.000021329 -0.040031223 0.011528201 2 6 0.000073027 -0.000029140 0.000022690 3 1 0.000005745 -0.000007082 0.000018159 4 1 -0.000005401 0.000019573 -0.000014212 5 1 0.000007618 0.000037530 -0.000019143 6 6 -0.000053080 -0.009207867 0.002877440 7 1 -0.000000577 -0.000005978 -0.000022558 8 1 0.000000973 -0.000030580 0.000004268 9 6 -0.000003139 0.009231932 -0.002841619 10 6 0.000008929 -0.000028197 0.000018466 11 1 0.000000813 0.000015554 -0.000005879 12 1 -0.000009257 -0.000001461 -0.000001796 13 1 0.000008536 0.000033951 -0.000017880 14 6 0.000024505 0.040045677 -0.011555811 15 1 -0.000000746 -0.000011749 0.000003413 16 1 -0.000036616 -0.000030939 0.000006261 ------------------------------------------------------------------- Cartesian Forces: Max 0.040045677 RMS 0.008730907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Near-zero distance in Tors. Error termination via Lnk1e in /apps/gaussian/g09_c01/g09/l103.exe at Tue Oct 23 19:07:26 2012. Job cpu time: 0 days 0 hours 0 minutes 14.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1