Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3744. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\c\opt ts.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant hf/3-21g scrf=check guess=tcheck geom=connectivity --------------------------------------------------------------------- 1/14=-1,18=120,19=15,38=1,40=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=1,70=2,71=1,116=-2/1,2,3; 4/5=101/1; 5/5=2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,70=5,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-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 -1.41246 -0.00175 -0.27767 H -1.80406 -0.00237 -1.27972 C -0.97866 1.20496 0.25673 H -1.30335 2.12416 -0.19866 H -0.82425 1.2769 1.31736 C -0.97541 -1.20734 0.25681 H -0.82124 -1.27892 1.31751 H -1.29826 -2.12729 -0.1984 C 1.41244 0.00178 0.27768 H 1.80383 0.00221 1.27982 C 0.97855 -1.205 -0.25676 H 1.30416 -2.12409 0.19827 H 0.82447 -1.2773 -1.31746 C 0.97545 1.2074 -0.25675 H 0.82116 1.279 -1.31741 H 1.29808 2.12743 0.19849 Add virtual bond connecting atoms C11 and C6 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C3 Dist= 3.82D+00. The following ModRedundant input section has been read: B 6 11 F B 3 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 estimate D2E/DX2 ! ! R2 R(1,3) 1.3892 estimate D2E/DX2 ! ! R3 R(1,6) 1.3893 estimate D2E/DX2 ! ! R4 R(3,4) 1.076 estimate D2E/DX2 ! ! R5 R(3,5) 1.0742 estimate D2E/DX2 ! ! R6 R(3,14) 2.0204 Frozen ! ! R7 R(6,7) 1.0742 estimate D2E/DX2 ! ! R8 R(6,8) 1.076 estimate D2E/DX2 ! ! R9 R(6,11) 2.0203 Frozen ! ! R10 R(9,10) 1.0759 estimate D2E/DX2 ! ! R11 R(9,11) 1.3893 estimate D2E/DX2 ! ! R12 R(9,14) 1.3893 estimate D2E/DX2 ! ! R13 R(11,12) 1.076 estimate D2E/DX2 ! ! R14 R(11,13) 1.0743 estimate D2E/DX2 ! ! R15 R(14,15) 1.0742 estimate D2E/DX2 ! ! R16 R(14,16) 1.076 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1937 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1859 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.5002 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.0138 estimate D2E/DX2 ! ! A5 A(1,3,5) 118.873 estimate D2E/DX2 ! ! A6 A(1,3,14) 101.8473 estimate D2E/DX2 ! ! A7 A(4,3,5) 113.8309 estimate D2E/DX2 ! ! A8 A(4,3,14) 100.5599 estimate D2E/DX2 ! ! A9 A(5,3,14) 96.4204 estimate D2E/DX2 ! ! A10 A(1,6,7) 118.8715 estimate D2E/DX2 ! ! A11 A(1,6,8) 118.998 estimate D2E/DX2 ! ! A12 A(1,6,11) 101.856 estimate D2E/DX2 ! ! A13 A(7,6,8) 113.8172 estimate D2E/DX2 ! ! A14 A(7,6,11) 96.446 estimate D2E/DX2 ! ! A15 A(8,6,11) 100.5817 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.1826 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.1904 estimate D2E/DX2 ! ! A18 A(11,9,14) 120.5022 estimate D2E/DX2 ! ! A19 A(6,11,9) 101.8451 estimate D2E/DX2 ! ! A20 A(6,11,12) 100.6133 estimate D2E/DX2 ! ! A21 A(6,11,13) 96.4419 estimate D2E/DX2 ! ! A22 A(9,11,12) 118.9965 estimate D2E/DX2 ! ! A23 A(9,11,13) 118.8861 estimate D2E/DX2 ! ! A24 A(12,11,13) 113.7948 estimate D2E/DX2 ! ! A25 A(3,14,9) 101.8532 estimate D2E/DX2 ! ! A26 A(3,14,15) 96.4363 estimate D2E/DX2 ! ! A27 A(3,14,16) 100.5739 estimate D2E/DX2 ! ! A28 A(9,14,15) 118.8719 estimate D2E/DX2 ! ! A29 A(9,14,16) 119.0087 estimate D2E/DX2 ! ! A30 A(15,14,16) 113.8171 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 18.0791 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 164.5323 estimate D2E/DX2 ! ! D3 D(2,1,3,14) -91.2181 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 177.7552 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -35.7916 estimate D2E/DX2 ! ! D6 D(6,1,3,14) 68.458 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -164.504 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -18.1121 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 91.2108 estimate D2E/DX2 ! ! D10 D(3,1,6,7) 35.8183 estimate D2E/DX2 ! ! D11 D(3,1,6,8) -177.7898 estimate D2E/DX2 ! ! D12 D(3,1,6,11) -68.4668 estimate D2E/DX2 ! ! D13 D(1,3,14,9) -54.9725 estimate D2E/DX2 ! ! D14 D(1,3,14,15) 66.3718 estimate D2E/DX2 ! ! D15 D(1,3,14,16) -177.8774 estimate D2E/DX2 ! ! D16 D(4,3,14,9) -177.8756 estimate D2E/DX2 ! ! D17 D(4,3,14,15) -56.5314 estimate D2E/DX2 ! ! D18 D(4,3,14,16) 59.2194 estimate D2E/DX2 ! ! D19 D(5,3,14,9) 66.3664 estimate D2E/DX2 ! ! D20 D(5,3,14,15) -172.2894 estimate D2E/DX2 ! ! D21 D(5,3,14,16) -56.5386 estimate D2E/DX2 ! ! D22 D(1,6,11,9) 54.9779 estimate D2E/DX2 ! ! D23 D(1,6,11,12) 177.8813 estimate D2E/DX2 ! ! D24 D(1,6,11,13) -66.3811 estimate D2E/DX2 ! ! D25 D(7,6,11,9) -66.3697 estimate D2E/DX2 ! ! D26 D(7,6,11,12) 56.5337 estimate D2E/DX2 ! ! D27 D(7,6,11,13) 172.2713 estimate D2E/DX2 ! ! D28 D(8,6,11,9) 177.8751 estimate D2E/DX2 ! ! D29 D(8,6,11,12) -59.2215 estimate D2E/DX2 ! ! D30 D(8,6,11,13) 56.5161 estimate D2E/DX2 ! ! D31 D(10,9,11,6) 91.2031 estimate D2E/DX2 ! ! D32 D(10,9,11,12) -18.1505 estimate D2E/DX2 ! ! D33 D(10,9,11,13) -164.5182 estimate D2E/DX2 ! ! D34 D(14,9,11,6) -68.4596 estimate D2E/DX2 ! ! D35 D(14,9,11,12) -177.8133 estimate D2E/DX2 ! ! D36 D(14,9,11,13) 35.8191 estimate D2E/DX2 ! ! D37 D(10,9,14,3) -91.2014 estimate D2E/DX2 ! ! D38 D(10,9,14,15) 164.5266 estimate D2E/DX2 ! ! D39 D(10,9,14,16) 18.1147 estimate D2E/DX2 ! ! D40 D(11,9,14,3) 68.4598 estimate D2E/DX2 ! ! D41 D(11,9,14,15) -35.8122 estimate D2E/DX2 ! ! D42 D(11,9,14,16) 177.7759 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412464 -0.001752 -0.277675 2 1 0 -1.804061 -0.002372 -1.279721 3 6 0 -0.978657 1.204956 0.256726 4 1 0 -1.303351 2.124158 -0.198664 5 1 0 -0.824248 1.276899 1.317364 6 6 0 -0.975413 -1.207339 0.256810 7 1 0 -0.821236 -1.278922 1.317509 8 1 0 -1.298260 -2.127287 -0.198397 9 6 0 1.412443 0.001780 0.277681 10 1 0 1.803829 0.002212 1.279820 11 6 0 0.978550 -1.205000 -0.256760 12 1 0 1.304157 -2.124086 0.198269 13 1 0 0.824470 -1.277298 -1.317458 14 6 0 0.975452 1.207400 -0.256750 15 1 0 0.821161 1.279004 -1.317411 16 1 0 1.298078 2.127430 0.198491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 C 1.389215 2.121227 0.000000 4 H 2.130175 2.437525 1.075983 0.000000 5 H 2.127227 3.056373 1.074230 1.801591 0.000000 6 C 1.389290 2.121209 2.412297 3.378443 2.705376 7 H 2.127281 3.056326 2.705493 3.756618 2.555823 8 H 2.130077 2.437285 3.378332 4.251449 3.756421 9 C 2.878981 3.573712 2.676833 3.479502 2.776627 10 H 3.573562 4.423589 3.199304 4.042665 2.921135 11 C 2.676787 3.199326 3.146779 4.036551 3.447864 12 H 3.480065 4.043159 4.036976 5.000423 4.165234 13 H 2.777056 2.921649 3.448320 4.165241 4.022994 14 C 2.676682 3.199330 2.020447 2.456982 2.391983 15 H 2.776773 2.921496 2.392224 2.545473 3.106351 16 H 3.479538 4.042825 2.457208 2.631573 2.545495 6 7 8 9 10 6 C 0.000000 7 H 1.074234 0.000000 8 H 1.075988 1.801457 0.000000 9 C 2.676613 2.776826 3.479581 0.000000 10 H 3.199023 2.921248 4.042629 1.075856 0.000000 11 C 2.020329 2.392282 2.457210 1.389319 2.121208 12 H 2.457700 2.546428 2.632475 2.130102 2.437328 13 H 2.392236 3.106671 2.545733 2.127492 3.056492 14 C 3.146519 3.447923 4.036497 1.389280 2.121258 15 H 3.447862 4.022842 4.164968 2.127260 3.056378 16 H 4.036439 4.164964 5.000111 2.130197 2.437541 11 12 13 14 15 11 C 0.000000 12 H 1.076006 0.000000 13 H 1.074267 1.801271 0.000000 14 C 2.412402 3.378444 2.705850 0.000000 15 H 2.705556 3.756540 2.556305 1.074213 0.000000 16 H 3.378526 4.251519 3.756938 1.076005 1.801453 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 -1.412464 -0.001752 -0.277675 2 1 0 -1.804061 -0.002372 -1.279721 3 6 0 -0.978657 1.204956 0.256726 4 1 0 -1.303351 2.124158 -0.198664 5 1 0 -0.824248 1.276899 1.317364 6 6 0 -0.975413 -1.207339 0.256810 7 1 0 -0.821236 -1.278922 1.317509 8 1 0 -1.298260 -2.127287 -0.198397 9 6 0 1.412443 0.001780 0.277681 10 1 0 1.803829 0.002212 1.279820 11 6 0 0.978550 -1.205000 -0.256760 12 1 0 1.304157 -2.124086 0.198269 13 1 0 0.824470 -1.277298 -1.317458 14 6 0 0.975452 1.207400 -0.256750 15 1 0 0.821161 1.279004 -1.317411 16 1 0 1.298078 2.127429 0.198491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906749 4.0338955 2.4717315 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7613831163 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\c\opt ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.000018 -0.011974 -0.000734 Ang= 1.37 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322382 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0017 ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10055 -1.03225 -0.95523 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65469 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57222 -0.52886 -0.50791 -0.50752 -0.50297 Alpha occ. eigenvalues -- -0.47904 -0.33713 -0.28106 Alpha virt. eigenvalues -- 0.14412 0.20679 0.28003 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34109 0.37755 0.38022 Alpha virt. eigenvalues -- 0.38455 0.38823 0.41867 0.53024 0.53982 Alpha virt. eigenvalues -- 0.57309 0.57356 0.87998 0.88842 0.89369 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98265 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07493 1.09166 1.12126 1.14701 1.20024 Alpha virt. eigenvalues -- 1.26124 1.28951 1.29573 1.31545 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40633 1.41954 1.43381 Alpha virt. eigenvalues -- 1.45970 1.48855 1.61260 1.62735 1.67684 Alpha virt. eigenvalues -- 1.77710 1.95845 2.00069 2.28235 2.30809 Alpha virt. eigenvalues -- 2.75408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303783 0.407692 0.438505 -0.044478 -0.049737 0.438381 2 H 0.407692 0.468745 -0.042379 -0.002376 0.002274 -0.042385 3 C 0.438505 -0.042379 5.373196 0.387651 0.397093 -0.112862 4 H -0.044478 -0.002376 0.387651 0.471700 -0.024060 0.003385 5 H -0.049737 0.002274 0.397093 -0.024060 0.474359 0.000555 6 C 0.438381 -0.042385 -0.112862 0.003385 0.000555 5.373119 7 H -0.049732 0.002275 0.000554 -0.000042 0.001856 0.397078 8 H -0.044492 -0.002380 0.003387 -0.000062 -0.000042 0.387650 9 C -0.052675 0.000010 -0.055796 0.001083 -0.006392 -0.055842 10 H 0.000011 0.000004 0.000217 -0.000016 0.000399 0.000217 11 C -0.055812 0.000217 -0.018434 0.000187 0.000461 0.093447 12 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010530 13 H -0.006381 0.000398 0.000461 -0.000011 -0.000005 -0.021011 14 C -0.055826 0.000216 0.093177 -0.010550 -0.021016 -0.018450 15 H -0.006387 0.000398 -0.020999 -0.000564 0.000960 0.000461 16 H 0.001083 -0.000016 -0.010541 -0.000293 -0.000564 0.000187 7 8 9 10 11 12 1 C -0.049732 -0.044492 -0.052675 0.000011 -0.055812 0.001082 2 H 0.002275 -0.002380 0.000010 0.000004 0.000217 -0.000016 3 C 0.000554 0.003387 -0.055796 0.000217 -0.018434 0.000187 4 H -0.000042 -0.000062 0.001083 -0.000016 0.000187 0.000000 5 H 0.001856 -0.000042 -0.006392 0.000399 0.000461 -0.000011 6 C 0.397078 0.387650 -0.055842 0.000217 0.093447 -0.010530 7 H 0.474414 -0.024075 -0.006387 0.000399 -0.021006 -0.000562 8 H -0.024075 0.471764 0.001083 -0.000016 -0.010552 -0.000291 9 C -0.006387 0.001083 5.303680 0.407688 0.438394 -0.044489 10 H 0.000399 -0.000016 0.407688 0.468779 -0.042399 -0.002382 11 C -0.021006 -0.010552 0.438394 -0.042399 5.373089 0.387642 12 H -0.000562 -0.000291 -0.044489 -0.002382 0.387642 0.471810 13 H 0.000959 -0.000563 -0.049693 0.002274 0.397056 -0.024106 14 C 0.000461 0.000187 0.438534 -0.042387 -0.112837 0.003386 15 H -0.000005 -0.000011 -0.049728 0.002275 0.000550 -0.000042 16 H -0.000011 0.000000 -0.044476 -0.002378 0.003385 -0.000062 13 14 15 16 1 C -0.006381 -0.055826 -0.006387 0.001083 2 H 0.000398 0.000216 0.000398 -0.000016 3 C 0.000461 0.093177 -0.020999 -0.010541 4 H -0.000011 -0.010550 -0.000564 -0.000293 5 H -0.000005 -0.021016 0.000960 -0.000564 6 C -0.021011 -0.018450 0.000461 0.000187 7 H 0.000959 0.000461 -0.000005 -0.000011 8 H -0.000563 0.000187 -0.000011 0.000000 9 C -0.049693 0.438534 -0.049728 -0.044476 10 H 0.002274 -0.042387 0.002275 -0.002378 11 C 0.397056 -0.112837 0.000550 0.003385 12 H -0.024106 0.003386 -0.000042 -0.000062 13 H 0.474445 0.000550 0.001854 -0.000042 14 C 0.000550 5.373268 0.397081 0.387640 15 H 0.001854 0.397081 0.474389 -0.024082 16 H -0.000042 0.387640 -0.024082 0.471757 Mulliken charges: 1 1 C -0.225017 2 H 0.207323 3 C -0.433415 4 H 0.218446 5 H 0.223869 6 C -0.433401 7 H 0.223826 8 H 0.218413 9 C -0.224994 10 H 0.207314 11 C -0.433388 12 H 0.218383 13 H 0.223813 14 C -0.433435 15 H 0.223849 16 H 0.218413 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017694 3 C 0.008900 6 C 0.008838 9 C -0.017680 11 C 0.008809 14 C 0.008827 Electronic spatial extent (au): = 569.8753 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0005 Z= -0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3758 YY= -35.6420 ZZ= -36.8765 XY= -0.0119 XZ= 2.0249 YZ= 0.0032 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4111 YY= 3.3228 ZZ= 2.0883 XY= -0.0119 XZ= 2.0249 YZ= 0.0032 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 0.0060 ZZZ= 0.0007 XYY= 0.0021 XXY= -0.0063 XXZ= -0.0013 XZZ= -0.0004 YZZ= 0.0002 YYZ= -0.0035 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6357 YYYY= -308.2211 ZZZZ= -86.4985 XXXY= -0.0816 XXXZ= 13.2285 YYYX= -0.0272 YYYZ= 0.0180 ZZZX= 2.6555 ZZZY= 0.0044 XXYY= -111.4690 XXZZ= -73.4644 YYZZ= -68.8266 XXYZ= 0.0059 YYXZ= 4.0242 ZZXY= -0.0020 N-N= 2.317613831163D+02 E-N=-1.001863528907D+03 KE= 2.312267927256D+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 0.000011977 0.000012885 -0.000022292 2 1 -0.000016519 0.000008285 0.000002241 3 6 0.000008761 -0.000011287 0.000003985 4 1 -0.000011434 0.000002748 0.000011812 5 1 -0.000025992 0.000016701 0.000005535 6 6 0.000020330 -0.000038808 0.000005961 7 1 0.000000750 -0.000002728 0.000007563 8 1 0.000015890 -0.000013128 -0.000000851 9 6 -0.000048970 0.000044658 -0.000017190 10 1 0.000030252 0.000005425 -0.000014526 11 6 0.000003325 -0.000023323 -0.000028190 12 1 -0.000054687 -0.000001317 0.000037310 13 1 0.000006309 0.000044070 0.000009793 14 6 0.000076334 -0.000035809 0.000011540 15 1 -0.000001325 0.000000257 -0.000019511 16 1 -0.000015000 -0.000008630 0.000006822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076334 RMS 0.000023589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055286 RMS 0.000014982 Search for a local minimum. Step number 1 out of a maximum of 98 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 --- 0.00812 0.01615 0.02297 0.02347 0.03459 Eigenvalues --- 0.04454 0.04464 0.05988 0.05995 0.06170 Eigenvalues --- 0.06921 0.06934 0.07009 0.07407 0.07982 Eigenvalues --- 0.07989 0.08000 0.08030 0.08686 0.09236 Eigenvalues --- 0.11493 0.14266 0.14736 0.15075 0.16957 Eigenvalues --- 0.22074 0.36481 0.36481 0.36484 0.36484 Eigenvalues --- 0.36500 0.36501 0.36696 0.36700 0.36701 Eigenvalues --- 0.36703 0.43190 0.44695 0.47443 0.47447 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 --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.54621173D-07 EMin= 8.11655177D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016206 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R2 2.62523 0.00001 0.00000 0.00002 0.00002 2.62526 R3 2.62538 0.00003 0.00000 0.00006 0.00006 2.62544 R4 2.03331 0.00000 0.00000 0.00000 0.00000 2.03332 R5 2.03000 0.00000 0.00000 0.00001 0.00001 2.03001 R6 3.81809 0.00004 0.00000 0.00000 0.00000 3.81809 R7 2.03001 0.00001 0.00000 0.00002 0.00002 2.03003 R8 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R9 3.81787 -0.00004 0.00000 0.00000 0.00000 3.81787 R10 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03307 R11 2.62543 0.00000 0.00000 0.00000 0.00000 2.62543 R12 2.62536 -0.00005 0.00000 -0.00010 -0.00010 2.62525 R13 2.03336 0.00000 0.00000 0.00000 0.00000 2.03336 R14 2.03007 -0.00001 0.00000 -0.00004 -0.00004 2.03003 R15 2.02997 0.00002 0.00000 0.00005 0.00005 2.03002 R16 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 A1 2.06287 -0.00001 0.00000 -0.00003 -0.00003 2.06284 A2 2.06273 0.00001 0.00000 0.00009 0.00009 2.06282 A3 2.10313 0.00001 0.00000 0.00000 0.00000 2.10312 A4 2.07718 0.00000 0.00000 -0.00006 -0.00006 2.07712 A5 2.07472 0.00001 0.00000 0.00003 0.00003 2.07475 A6 1.77757 -0.00001 0.00000 0.00004 0.00004 1.77761 A7 1.98672 -0.00001 0.00000 -0.00016 -0.00016 1.98656 A8 1.75510 0.00001 0.00000 0.00010 0.00010 1.75520 A9 1.68285 0.00002 0.00000 0.00021 0.00021 1.68306 A10 2.07470 0.00000 0.00000 0.00001 0.00001 2.07470 A11 2.07691 0.00001 0.00000 0.00013 0.00013 2.07704 A12 1.77772 -0.00002 0.00000 -0.00009 -0.00009 1.77763 A13 1.98649 0.00000 0.00000 -0.00002 -0.00002 1.98647 A14 1.68330 0.00000 0.00000 -0.00002 -0.00002 1.68328 A15 1.75548 0.00000 0.00000 -0.00010 -0.00010 1.75538 A16 2.06268 0.00001 0.00000 0.00009 0.00009 2.06277 A17 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A18 2.10316 0.00000 0.00000 -0.00001 -0.00001 2.10315 A19 1.77753 0.00003 0.00000 0.00012 0.00012 1.77765 A20 1.75603 -0.00006 0.00000 -0.00050 -0.00050 1.75553 A21 1.68323 0.00000 0.00000 0.00002 0.00002 1.68325 A22 2.07688 0.00001 0.00000 0.00015 0.00015 2.07703 A23 2.07495 -0.00003 0.00000 -0.00026 -0.00026 2.07469 A24 1.98609 0.00002 0.00000 0.00031 0.00031 1.98641 A25 1.77767 -0.00001 0.00000 -0.00005 -0.00005 1.77763 A26 1.68313 0.00000 0.00000 -0.00001 -0.00001 1.68312 A27 1.75535 0.00000 0.00000 -0.00008 -0.00008 1.75527 A28 2.07471 0.00000 0.00000 0.00002 0.00002 2.07473 A29 2.07709 0.00000 0.00000 0.00000 0.00000 2.07710 A30 1.98648 0.00000 0.00000 0.00005 0.00005 1.98653 D1 0.31554 0.00000 0.00000 0.00000 0.00000 0.31554 D2 2.87163 -0.00002 0.00000 -0.00041 -0.00041 2.87122 D3 -1.59206 0.00000 0.00000 -0.00012 -0.00012 -1.59218 D4 3.10241 0.00001 0.00000 0.00019 0.00019 3.10260 D5 -0.62468 -0.00001 0.00000 -0.00021 -0.00021 -0.62489 D6 1.19482 0.00001 0.00000 0.00007 0.00007 1.19489 D7 -2.87114 0.00000 0.00000 0.00015 0.00015 -2.87099 D8 -0.31612 0.00001 0.00000 0.00035 0.00035 -0.31577 D9 1.59193 0.00000 0.00000 0.00022 0.00022 1.59215 D10 0.62515 0.00000 0.00000 -0.00003 -0.00003 0.62512 D11 -3.10302 0.00001 0.00000 0.00018 0.00018 -3.10284 D12 -1.19497 0.00000 0.00000 0.00005 0.00005 -1.19492 D13 -0.95945 -0.00001 0.00000 -0.00007 -0.00007 -0.95952 D14 1.15841 -0.00001 0.00000 -0.00006 -0.00006 1.15835 D15 -3.10455 0.00000 0.00000 -0.00002 -0.00002 -3.10457 D16 -3.10452 0.00000 0.00000 -0.00005 -0.00005 -3.10457 D17 -0.98666 0.00000 0.00000 -0.00004 -0.00004 -0.98670 D18 1.03357 0.00000 0.00000 -0.00001 -0.00001 1.03357 D19 1.15831 0.00000 0.00000 0.00004 0.00004 1.15835 D20 -3.00702 0.00000 0.00000 0.00005 0.00005 -3.00697 D21 -0.98678 0.00000 0.00000 0.00008 0.00008 -0.98670 D22 0.95954 -0.00001 0.00000 -0.00006 -0.00006 0.95949 D23 3.10461 0.00000 0.00000 -0.00004 -0.00004 3.10457 D24 -1.15857 0.00001 0.00000 0.00018 0.00018 -1.15839 D25 -1.15837 -0.00001 0.00000 -0.00003 -0.00003 -1.15840 D26 0.98670 0.00000 0.00000 -0.00002 -0.00002 0.98668 D27 3.00670 0.00001 0.00000 0.00021 0.00021 3.00691 D28 3.10451 0.00000 0.00000 0.00001 0.00001 3.10452 D29 -1.03361 0.00000 0.00000 0.00003 0.00003 -1.03358 D30 0.98639 0.00002 0.00000 0.00025 0.00025 0.98665 D31 1.59179 -0.00001 0.00000 0.00032 0.00032 1.59211 D32 -0.31679 0.00003 0.00000 0.00079 0.00079 -0.31600 D33 -2.87138 0.00000 0.00000 0.00032 0.00032 -2.87107 D34 -1.19485 -0.00001 0.00000 0.00000 0.00000 -1.19485 D35 -3.10343 0.00003 0.00000 0.00047 0.00047 -3.10295 D36 0.62516 0.00000 0.00000 0.00000 0.00000 0.62516 D37 -1.59177 -0.00001 0.00000 -0.00036 -0.00036 -1.59213 D38 2.87153 -0.00001 0.00000 -0.00033 -0.00033 2.87120 D39 0.31616 -0.00002 0.00000 -0.00049 -0.00049 0.31567 D40 1.19485 0.00000 0.00000 -0.00003 -0.00003 1.19482 D41 -0.62504 0.00000 0.00000 0.00000 0.00000 -0.62504 D42 3.10277 -0.00001 0.00000 -0.00016 -0.00016 3.10262 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000899 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-7.731220D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0204 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0203 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1937 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1859 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5002 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0138 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.873 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8473 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8309 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5599 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4204 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8715 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.998 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.856 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8172 -DE/DX = 0.0 ! ! A14 A(7,6,11) 96.446 -DE/DX = 0.0 ! ! A15 A(8,6,11) 100.5817 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1826 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1904 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5022 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8451 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.6133 -DE/DX = -0.0001 ! ! A21 A(6,11,13) 96.4419 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.9965 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8861 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.7948 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8532 -DE/DX = 0.0 ! ! A26 A(3,14,15) 96.4363 -DE/DX = 0.0 ! ! A27 A(3,14,16) 100.5739 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8719 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0087 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8171 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0791 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5323 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2181 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7552 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.7916 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 68.458 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -164.504 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.1121 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.2108 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 35.8183 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.7898 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -68.4668 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -54.9725 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 66.3718 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -177.8774 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) -177.8756 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -56.5314 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 59.2194 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 66.3664 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) -172.2894 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -56.5386 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.9779 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) 177.8813 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -66.3811 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -66.3697 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 56.5337 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) 172.2713 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 177.8751 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -59.2215 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 56.5161 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 91.2031 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -18.1505 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -164.5182 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -68.4596 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.8133 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 35.8191 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -91.2014 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 164.5266 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 18.1147 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 68.4598 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -35.8122 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 177.7759 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412464 -0.001752 -0.277675 2 1 0 -1.804061 -0.002372 -1.279721 3 6 0 -0.978657 1.204956 0.256726 4 1 0 -1.303351 2.124158 -0.198664 5 1 0 -0.824248 1.276899 1.317364 6 6 0 -0.975413 -1.207339 0.256810 7 1 0 -0.821236 -1.278922 1.317509 8 1 0 -1.298260 -2.127287 -0.198397 9 6 0 1.412443 0.001780 0.277681 10 1 0 1.803829 0.002212 1.279820 11 6 0 0.978550 -1.205000 -0.256760 12 1 0 1.304157 -2.124086 0.198269 13 1 0 0.824470 -1.277298 -1.317458 14 6 0 0.975452 1.207400 -0.256750 15 1 0 0.821161 1.279004 -1.317411 16 1 0 1.298078 2.127430 0.198491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 C 1.389215 2.121227 0.000000 4 H 2.130175 2.437525 1.075983 0.000000 5 H 2.127227 3.056373 1.074230 1.801591 0.000000 6 C 1.389290 2.121209 2.412297 3.378443 2.705376 7 H 2.127281 3.056326 2.705493 3.756618 2.555823 8 H 2.130077 2.437285 3.378332 4.251449 3.756421 9 C 2.878981 3.573712 2.676833 3.479502 2.776627 10 H 3.573562 4.423589 3.199304 4.042665 2.921135 11 C 2.676787 3.199326 3.146779 4.036551 3.447864 12 H 3.480065 4.043159 4.036976 5.000423 4.165234 13 H 2.777056 2.921649 3.448320 4.165241 4.022994 14 C 2.676682 3.199330 2.020447 2.456982 2.391983 15 H 2.776773 2.921496 2.392224 2.545473 3.106351 16 H 3.479538 4.042825 2.457208 2.631573 2.545495 6 7 8 9 10 6 C 0.000000 7 H 1.074234 0.000000 8 H 1.075988 1.801457 0.000000 9 C 2.676613 2.776826 3.479581 0.000000 10 H 3.199023 2.921248 4.042629 1.075856 0.000000 11 C 2.020329 2.392282 2.457210 1.389319 2.121208 12 H 2.457700 2.546428 2.632475 2.130102 2.437328 13 H 2.392236 3.106671 2.545733 2.127492 3.056492 14 C 3.146519 3.447923 4.036497 1.389280 2.121258 15 H 3.447862 4.022842 4.164968 2.127260 3.056378 16 H 4.036439 4.164964 5.000111 2.130197 2.437541 11 12 13 14 15 11 C 0.000000 12 H 1.076006 0.000000 13 H 1.074267 1.801271 0.000000 14 C 2.412402 3.378444 2.705850 0.000000 15 H 2.705556 3.756540 2.556305 1.074213 0.000000 16 H 3.378526 4.251519 3.756938 1.076005 1.801453 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 -1.412464 -0.001752 -0.277675 2 1 0 -1.804061 -0.002372 -1.279721 3 6 0 -0.978657 1.204956 0.256726 4 1 0 -1.303351 2.124158 -0.198664 5 1 0 -0.824248 1.276899 1.317364 6 6 0 -0.975413 -1.207339 0.256810 7 1 0 -0.821236 -1.278922 1.317509 8 1 0 -1.298260 -2.127287 -0.198397 9 6 0 1.412443 0.001780 0.277681 10 1 0 1.803829 0.002212 1.279820 11 6 0 0.978550 -1.205000 -0.256760 12 1 0 1.304157 -2.124086 0.198269 13 1 0 0.824470 -1.277298 -1.317458 14 6 0 0.975452 1.207400 -0.256750 15 1 0 0.821161 1.279004 -1.317411 16 1 0 1.298078 2.127429 0.198491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906749 4.0338955 2.4717315 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RHF|3-21G|C6H10|YQ711|02-Dec-2013| 0||# opt=modredundant hf/3-21g scrf=check guess=tcheck geom=connectivi ty||Title Card Required||0,1|C,-1.41246402,-0.00175235,-0.27767452|H,- 1.80406116,-0.00237244,-1.27972081|C,-0.97865739,1.20495585,0.25672617 |H,-1.30335092,2.12415844,-0.19866383|H,-0.82424838,1.2768986,1.317363 9|C,-0.97541285,-1.20733884,0.25681001|H,-0.82123554,-1.27892236,1.317 50942|H,-1.29825969,-2.12728742,-0.19839736|C,1.4124429,0.00177953,0.2 7768072|H,1.80382925,0.00221181,1.27981993|C,0.97854996,-1.2050003,-0. 25675964|H,1.30415682,-2.12408558,0.19826868|H,0.82446968,-1.27729847, -1.31745821|C,0.97545161,1.20740001,-0.25674983|H,0.82116088,1.2790044 9,-1.31741076|H,1.29807789,2.12742951,0.19849147||Version=EM64W-G09Rev D.01|State=1-A|HF=-231.6193224|RMSD=3.339e-009|RMSF=2.359e-005|Dipole= 0.0000379,0.0001897,-0.0000365|Quadrupole=-4.0229878,2.4704115,1.55257 62,-0.008828,1.5054965,0.0023836|PG=C01 [X(C6H10)]||@ "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 17:06:14 2013.