Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64253/Gau-21924.inp -scrdir=/home/scan-user-1/run/64253/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 21925. 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.2796105.cx1b/rwf -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.25672 -1.51173 -0.10998 C 0.49948 -2.1378 -0.98586 C -0.49948 2.1378 -0.98586 C 0.25672 1.51173 -0.10998 C -0.25672 0.73167 1.07448 C 0.25672 -0.73167 1.07448 H -0.07941 2.68124 -1.81057 H 1.57184 -2.13101 -0.91694 H 0.07941 -2.68124 -1.81057 H -1.3281 -1.53743 -0.215 H 1.3281 1.53743 -0.215 H 0.0751 1.2115 1.99161 H -1.34164 0.73576 1.07902 H 1.34164 -0.73576 1.07902 H -0.0751 -1.2115 1.99161 H -1.57184 2.13101 -0.91694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3157 estimate D2E/DX2 ! ! R2 R(1,6) 1.5083 estimate D2E/DX2 ! ! R3 R(1,10) 1.0768 estimate D2E/DX2 ! ! R4 R(2,8) 1.0746 estimate D2E/DX2 ! ! R5 R(2,9) 1.0733 estimate D2E/DX2 ! ! R6 R(3,4) 1.3157 estimate D2E/DX2 ! ! R7 R(3,7) 1.0733 estimate D2E/DX2 ! ! R8 R(3,16) 1.0746 estimate D2E/DX2 ! ! R9 R(4,5) 1.5083 estimate D2E/DX2 ! ! R10 R(4,11) 1.0768 estimate D2E/DX2 ! ! R11 R(5,6) 1.5508 estimate D2E/DX2 ! ! R12 R(5,12) 1.087 estimate D2E/DX2 ! ! R13 R(5,13) 1.0849 estimate D2E/DX2 ! ! R14 R(6,14) 1.0849 estimate D2E/DX2 ! ! R15 R(6,15) 1.087 estimate D2E/DX2 ! ! A1 A(2,1,6) 124.9761 estimate D2E/DX2 ! ! A2 A(2,1,10) 119.7077 estimate D2E/DX2 ! ! A3 A(6,1,10) 115.3162 estimate D2E/DX2 ! ! A4 A(1,2,8) 121.8617 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.8395 estimate D2E/DX2 ! ! A6 A(8,2,9) 116.2986 estimate D2E/DX2 ! ! A7 A(4,3,7) 121.8395 estimate D2E/DX2 ! ! A8 A(4,3,16) 121.8617 estimate D2E/DX2 ! ! A9 A(7,3,16) 116.2986 estimate D2E/DX2 ! ! A10 A(3,4,5) 124.9761 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.7077 estimate D2E/DX2 ! ! A12 A(5,4,11) 115.3162 estimate D2E/DX2 ! ! A13 A(4,5,6) 112.043 estimate D2E/DX2 ! ! A14 A(4,5,12) 109.2909 estimate D2E/DX2 ! ! A15 A(4,5,13) 109.9822 estimate D2E/DX2 ! ! A16 A(6,5,12) 108.3897 estimate D2E/DX2 ! ! A17 A(6,5,13) 109.5502 estimate D2E/DX2 ! ! A18 A(12,5,13) 107.4627 estimate D2E/DX2 ! ! A19 A(1,6,5) 112.043 estimate D2E/DX2 ! ! A20 A(1,6,14) 109.9822 estimate D2E/DX2 ! ! A21 A(1,6,15) 109.2909 estimate D2E/DX2 ! ! A22 A(5,6,14) 109.5502 estimate D2E/DX2 ! ! A23 A(5,6,15) 108.3897 estimate D2E/DX2 ! ! A24 A(14,6,15) 107.4627 estimate D2E/DX2 ! ! D1 D(6,1,2,8) -0.3416 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.8437 estimate D2E/DX2 ! ! D3 D(10,1,2,8) 179.7087 estimate D2E/DX2 ! ! D4 D(10,1,2,9) -0.1061 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 123.952 estimate D2E/DX2 ! ! D6 D(2,1,6,14) 1.8534 estimate D2E/DX2 ! ! D7 D(2,1,6,15) -115.894 estimate D2E/DX2 ! ! D8 D(10,1,6,5) -56.0963 estimate D2E/DX2 ! ! D9 D(10,1,6,14) -178.1949 estimate D2E/DX2 ! ! D10 D(10,1,6,15) 64.0577 estimate D2E/DX2 ! ! D11 D(7,3,4,5) 179.8437 estimate D2E/DX2 ! ! D12 D(7,3,4,11) -0.1061 estimate D2E/DX2 ! ! D13 D(16,3,4,5) -0.3416 estimate D2E/DX2 ! ! D14 D(16,3,4,11) 179.7087 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 123.952 estimate D2E/DX2 ! ! D16 D(3,4,5,12) -115.894 estimate D2E/DX2 ! ! D17 D(3,4,5,13) 1.8534 estimate D2E/DX2 ! ! D18 D(11,4,5,6) -56.0963 estimate D2E/DX2 ! ! D19 D(11,4,5,12) 64.0577 estimate D2E/DX2 ! ! D20 D(11,4,5,13) -178.1949 estimate D2E/DX2 ! ! D21 D(4,5,6,1) -64.1818 estimate D2E/DX2 ! ! D22 D(4,5,6,14) 58.1631 estimate D2E/DX2 ! ! D23 D(4,5,6,15) 175.1404 estimate D2E/DX2 ! ! D24 D(12,5,6,1) 175.1404 estimate D2E/DX2 ! ! D25 D(12,5,6,14) -62.5146 estimate D2E/DX2 ! ! D26 D(12,5,6,15) 54.4626 estimate D2E/DX2 ! ! D27 D(13,5,6,1) 58.1631 estimate D2E/DX2 ! ! D28 D(13,5,6,14) -179.4919 estimate D2E/DX2 ! ! D29 D(13,5,6,15) -62.5146 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -0.256720 -1.511733 -0.109975 2 6 0 0.499478 -2.137799 -0.985859 3 6 0 -0.499478 2.137799 -0.985859 4 6 0 0.256720 1.511733 -0.109975 5 6 0 -0.256720 0.731671 1.074482 6 6 0 0.256720 -0.731671 1.074482 7 1 0 -0.079411 2.681236 -1.810574 8 1 0 1.571836 -2.131013 -0.916942 9 1 0 0.079411 -2.681236 -1.810574 10 1 0 -1.328101 -1.537433 -0.214997 11 1 0 1.328101 1.537433 -0.214997 12 1 0 0.075104 1.211504 1.991609 13 1 0 -1.341644 0.735762 1.079015 14 1 0 1.341644 -0.735762 1.079015 15 1 0 -0.075104 -1.211504 1.991609 16 1 0 -1.571836 2.131013 -0.916942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315662 0.000000 3 C 3.761009 4.390746 0.000000 4 C 3.066752 3.761009 1.315662 0.000000 5 C 2.536888 3.612575 2.506219 1.508329 0.000000 6 C 1.508329 2.506219 3.612575 2.536888 1.550803 7 H 4.528186 4.923247 1.073282 2.091114 3.486515 8 H 2.092444 1.074592 4.745297 3.956049 3.937556 9 H 2.091114 1.073282 4.923247 4.528186 4.481570 10 H 1.076823 2.072369 3.845540 3.438037 2.821249 11 H 3.438037 3.845540 2.072369 1.076823 2.196285 12 H 3.455833 4.501471 3.170723 2.130675 1.086954 13 H 2.764415 3.988833 2.634133 2.137895 1.084941 14 H 2.137895 2.634133 3.988833 2.764415 2.169827 15 H 2.130675 3.170723 4.501471 3.455833 2.156394 16 H 3.956049 4.745297 1.074592 2.092444 2.766488 6 7 8 9 10 6 C 0.000000 7 H 4.481570 0.000000 8 H 2.766488 5.165553 0.000000 9 H 3.486515 5.364823 1.824460 0.000000 10 H 2.196285 4.679985 3.042154 2.415624 0.000000 11 H 2.821249 2.415624 3.742944 4.679985 4.063276 12 H 2.156394 4.079287 4.676783 5.441511 3.794041 13 H 2.169827 3.705108 4.548693 4.695210 2.615734 14 H 1.084941 4.695210 2.446131 3.705108 3.073220 15 H 1.086954 5.441511 3.466638 4.079287 2.558386 16 H 3.937556 1.824460 5.295993 5.165553 3.742944 11 12 13 14 15 11 H 0.000000 12 H 2.558386 0.000000 13 H 3.073220 1.751095 0.000000 14 H 2.615734 2.495756 3.060297 0.000000 15 H 3.794041 2.427659 2.495756 1.751095 0.000000 16 H 3.042154 3.466638 2.446131 4.548693 4.676783 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256720 1.511733 -0.109975 2 6 0 -0.499478 2.137799 -0.985859 3 6 0 0.499478 -2.137799 -0.985859 4 6 0 -0.256720 -1.511733 -0.109975 5 6 0 0.256720 -0.731671 1.074482 6 6 0 -0.256720 0.731671 1.074482 7 1 0 0.079411 -2.681236 -1.810574 8 1 0 -1.571836 2.131013 -0.916942 9 1 0 -0.079411 2.681236 -1.810574 10 1 0 1.328101 1.537433 -0.214997 11 1 0 -1.328101 -1.537433 -0.214997 12 1 0 -0.075104 -1.211504 1.991609 13 1 0 1.341644 -0.735762 1.079015 14 1 0 -1.341644 0.735762 1.079015 15 1 0 0.075104 1.211504 1.991609 16 1 0 1.571836 -2.131013 -0.916942 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7455093 2.1861099 1.7836548 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7332464250 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608533057 A.U. after 12 cycles Convg = 0.5598D-08 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18386 -10.18367 -10.17976 -10.17975 -10.16736 Alpha occ. eigenvalues -- -10.16736 -0.81021 -0.76656 -0.71254 -0.63020 Alpha occ. eigenvalues -- -0.55489 -0.55254 -0.46845 -0.45750 -0.43190 Alpha occ. eigenvalues -- -0.43002 -0.39516 -0.36991 -0.35443 -0.33594 Alpha occ. eigenvalues -- -0.32766 -0.25227 -0.25084 Alpha virt. eigenvalues -- 0.02962 0.03181 0.11461 0.11643 0.13432 Alpha virt. eigenvalues -- 0.14773 0.15775 0.17839 0.18516 0.19581 Alpha virt. eigenvalues -- 0.19851 0.20363 0.23873 0.29404 0.31164 Alpha virt. eigenvalues -- 0.36928 0.39079 0.48912 0.49283 0.51605 Alpha virt. eigenvalues -- 0.53756 0.53778 0.58477 0.62043 0.63267 Alpha virt. eigenvalues -- 0.65861 0.66186 0.68781 0.68809 0.71672 Alpha virt. eigenvalues -- 0.75679 0.77664 0.81314 0.86273 0.86396 Alpha virt. eigenvalues -- 0.86835 0.88984 0.90592 0.92551 0.93766 Alpha virt. eigenvalues -- 0.95164 0.96170 0.99099 0.99546 1.11883 Alpha virt. eigenvalues -- 1.12342 1.17488 1.24865 1.33249 1.36254 Alpha virt. eigenvalues -- 1.38600 1.48141 1.49711 1.61345 1.63271 Alpha virt. eigenvalues -- 1.67991 1.71170 1.76378 1.86877 1.89632 Alpha virt. eigenvalues -- 1.90123 1.96648 1.99656 2.00469 2.03517 Alpha virt. eigenvalues -- 2.13808 2.17520 2.21711 2.24346 2.26906 Alpha virt. eigenvalues -- 2.34655 2.37854 2.46505 2.48195 2.52276 Alpha virt. eigenvalues -- 2.60262 2.61661 2.78684 2.81645 2.89447 Alpha virt. eigenvalues -- 2.91908 4.09940 4.16412 4.19591 4.36672 Alpha virt. eigenvalues -- 4.38873 4.51837 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.737536 0.697573 0.001583 0.002110 -0.048083 0.400156 2 C 0.697573 4.993655 -0.000215 0.001583 -0.000995 -0.033096 3 C 0.001583 -0.000215 4.993655 0.697573 -0.033096 -0.000995 4 C 0.002110 0.001583 0.697573 4.737536 0.400156 -0.048083 5 C -0.048083 -0.000995 -0.033096 0.400156 5.063854 0.339655 6 C 0.400156 -0.033096 -0.000995 -0.048083 0.339655 5.063854 7 H -0.000030 0.000015 0.365813 -0.023838 0.005537 -0.000152 8 H -0.034884 0.370069 0.000009 -0.000018 0.000264 -0.014285 9 H -0.023838 0.365813 0.000015 -0.000030 -0.000152 0.005537 10 H 0.369078 -0.048265 0.000304 -0.000605 -0.001663 -0.060782 11 H -0.000605 0.000304 -0.048265 0.369078 -0.060782 -0.001663 12 H 0.005061 -0.000107 0.000447 -0.035184 0.363076 -0.036521 13 H -0.005946 0.000194 -0.006833 -0.039292 0.369601 -0.037153 14 H -0.039292 -0.006833 0.000194 -0.005946 -0.037153 0.369601 15 H -0.035184 0.000447 -0.000107 0.005061 -0.036521 0.363076 16 H -0.000018 0.000009 0.370069 -0.034884 -0.014285 0.000264 7 8 9 10 11 12 1 C -0.000030 -0.034884 -0.023838 0.369078 -0.000605 0.005061 2 C 0.000015 0.370069 0.365813 -0.048265 0.000304 -0.000107 3 C 0.365813 0.000009 0.000015 0.000304 -0.048265 0.000447 4 C -0.023838 -0.000018 -0.000030 -0.000605 0.369078 -0.035184 5 C 0.005537 0.000264 -0.000152 -0.001663 -0.060782 0.363076 6 C -0.000152 -0.014285 0.005537 -0.060782 -0.001663 -0.036521 7 H 0.571806 0.000000 0.000000 0.000001 -0.009170 -0.000230 8 H 0.000000 0.578658 -0.046163 0.006736 0.000021 -0.000009 9 H 0.000000 -0.046163 0.571806 -0.009170 0.000001 0.000004 10 H 0.000001 0.006736 -0.009170 0.614482 0.000046 -0.000050 11 H -0.009170 0.000021 0.000001 0.000046 0.614482 -0.001324 12 H -0.000230 -0.000009 0.000004 -0.000050 -0.001324 0.599565 13 H 0.000044 0.000017 0.000004 0.004149 0.005627 -0.034809 14 H 0.000004 0.007302 0.000044 0.005627 0.004149 -0.002653 15 H 0.000004 0.000217 -0.000230 -0.001324 -0.000050 -0.003047 16 H -0.046163 0.000000 0.000000 0.000021 0.006736 0.000217 13 14 15 16 1 C -0.005946 -0.039292 -0.035184 -0.000018 2 C 0.000194 -0.006833 0.000447 0.000009 3 C -0.006833 0.000194 -0.000107 0.370069 4 C -0.039292 -0.005946 0.005061 -0.034884 5 C 0.369601 -0.037153 -0.036521 -0.014285 6 C -0.037153 0.369601 0.363076 0.000264 7 H 0.000044 0.000004 0.000004 -0.046163 8 H 0.000017 0.007302 0.000217 0.000000 9 H 0.000004 0.000044 -0.000230 0.000000 10 H 0.004149 0.005627 -0.001324 0.000021 11 H 0.005627 0.004149 -0.000050 0.006736 12 H -0.034809 -0.002653 -0.003047 0.000217 13 H 0.595025 0.005347 -0.002653 0.007302 14 H 0.005347 0.595025 -0.034809 0.000017 15 H -0.002653 -0.034809 0.599565 -0.000009 16 H 0.007302 0.000017 -0.000009 0.578658 Mulliken atomic charges: 1 1 C -0.025216 2 C -0.340151 3 C -0.340151 4 C -0.025216 5 C -0.309413 6 C -0.309413 7 H 0.136359 8 H 0.132066 9 H 0.136359 10 H 0.121414 11 H 0.121414 12 H 0.145563 13 H 0.139377 14 H 0.139377 15 H 0.145563 16 H 0.132066 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.096198 2 C -0.071726 3 C -0.071726 4 C 0.096198 5 C -0.024472 6 C -0.024472 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 733.7152 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4317 Tot= 0.4317 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7564 YY= -40.3926 ZZ= -37.4089 XY= 0.3246 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0962 YY= -2.5400 ZZ= 0.4438 XY= 0.3246 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.3299 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5779 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.0972 XYZ= 0.4213 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -107.6501 YYYY= -679.8950 ZZZZ= -249.8609 XXXY= 34.9724 XXXZ= 0.0000 YYYX= 41.3292 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -120.5253 XXZZ= -62.1973 YYZZ= -134.9401 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 14.5852 N-N= 2.187332464250D+02 E-N=-9.797342891405D+02 KE= 2.325021264280D+02 Symmetry A KE= 1.173237612700D+02 Symmetry B KE= 1.151783651580D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322632 0.009591269 0.017423463 2 6 0.005563716 -0.005869116 -0.008506246 3 6 -0.005563716 0.005869116 -0.008506246 4 6 -0.000322632 -0.009591269 0.017423463 5 6 0.009281551 -0.004738657 -0.008542010 6 6 -0.009281551 0.004738657 -0.008542010 7 1 0.003746233 0.005176376 -0.007809670 8 1 0.009941355 0.000055427 0.000746387 9 1 -0.003746233 -0.005176376 -0.007809670 10 1 -0.010267768 -0.000461356 -0.001339554 11 1 0.010267768 0.000461356 -0.001339554 12 1 0.001832792 0.003368046 0.007522963 13 1 -0.008261010 0.000828647 0.000504668 14 1 0.008261010 -0.000828647 0.000504668 15 1 -0.001832792 -0.003368046 0.007522963 16 1 -0.009941355 -0.000055427 0.000746387 ------------------------------------------------------------------- Cartesian Forces: Max 0.017423463 RMS 0.006964577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022347926 RMS 0.005361436 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00656 0.00656 0.01724 0.01724 Eigenvalues --- 0.03204 0.03204 0.03204 0.03204 0.04123 Eigenvalues --- 0.04123 0.05420 0.05420 0.09225 0.09225 Eigenvalues --- 0.12759 0.12759 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21963 0.21963 Eigenvalues --- 0.22000 0.22000 0.27583 0.31519 0.31519 Eigenvalues --- 0.35167 0.35167 0.35404 0.35404 0.36381 Eigenvalues --- 0.36381 0.36656 0.36656 0.36818 0.36818 Eigenvalues --- 0.63025 0.63025 RFO step: Lambda=-4.37825748D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03990337 RMS(Int)= 0.00019600 Iteration 2 RMS(Cart)= 0.00027099 RMS(Int)= 0.00002553 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002553 ClnCor: largest displacement from symmetrization is 2.95D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48624 0.02235 0.00000 0.03521 0.03521 2.52146 R2 2.85033 -0.00005 0.00000 -0.00016 -0.00016 2.85016 R3 2.03490 0.01036 0.00000 0.02814 0.02814 2.06304 R4 2.03068 0.00996 0.00000 0.02686 0.02686 2.05755 R5 2.02821 0.01009 0.00000 0.02708 0.02708 2.05529 R6 2.48624 0.02235 0.00000 0.03521 0.03521 2.52146 R7 2.02821 0.01009 0.00000 0.02708 0.02708 2.05529 R8 2.03068 0.00996 0.00000 0.02686 0.02686 2.05755 R9 2.85033 -0.00005 0.00000 -0.00016 -0.00016 2.85016 R10 2.03490 0.01036 0.00000 0.02814 0.02814 2.06304 R11 2.93059 0.00090 0.00000 0.00320 0.00320 2.93379 R12 2.05405 0.00839 0.00000 0.02358 0.02358 2.07762 R13 2.05024 0.00826 0.00000 0.02306 0.02306 2.07330 R14 2.05024 0.00826 0.00000 0.02306 0.02306 2.07330 R15 2.05405 0.00839 0.00000 0.02358 0.02358 2.07762 A1 2.18124 0.00156 0.00000 0.00696 0.00696 2.18820 A2 2.08929 -0.00118 0.00000 -0.00591 -0.00591 2.08338 A3 2.01265 -0.00038 0.00000 -0.00105 -0.00105 2.01160 A4 2.12689 -0.00026 0.00000 -0.00157 -0.00157 2.12532 A5 2.12650 0.00035 0.00000 0.00212 0.00212 2.12862 A6 2.02979 -0.00009 0.00000 -0.00054 -0.00055 2.02925 A7 2.12650 0.00035 0.00000 0.00212 0.00212 2.12862 A8 2.12689 -0.00026 0.00000 -0.00157 -0.00157 2.12532 A9 2.02979 -0.00009 0.00000 -0.00054 -0.00055 2.02925 A10 2.18124 0.00156 0.00000 0.00696 0.00696 2.18820 A11 2.08929 -0.00118 0.00000 -0.00591 -0.00591 2.08338 A12 2.01265 -0.00038 0.00000 -0.00105 -0.00105 2.01160 A13 1.95552 0.00412 0.00000 0.02159 0.02154 1.97706 A14 1.90749 -0.00078 0.00000 -0.00103 -0.00102 1.90646 A15 1.91955 -0.00154 0.00000 -0.00495 -0.00504 1.91451 A16 1.89176 -0.00149 0.00000 -0.00752 -0.00755 1.88421 A17 1.91201 -0.00054 0.00000 0.00121 0.00116 1.91317 A18 1.87558 0.00006 0.00000 -0.01069 -0.01072 1.86486 A19 1.95552 0.00412 0.00000 0.02159 0.02154 1.97706 A20 1.91955 -0.00154 0.00000 -0.00495 -0.00504 1.91451 A21 1.90749 -0.00078 0.00000 -0.00103 -0.00102 1.90646 A22 1.91201 -0.00054 0.00000 0.00121 0.00116 1.91317 A23 1.89176 -0.00149 0.00000 -0.00752 -0.00755 1.88421 A24 1.87558 0.00006 0.00000 -0.01069 -0.01072 1.86486 D1 -0.00596 0.00007 0.00000 0.00207 0.00207 -0.00389 D2 3.13886 -0.00001 0.00000 0.00001 0.00001 3.13887 D3 3.13651 0.00005 0.00000 0.00122 0.00122 3.13773 D4 -0.00185 -0.00002 0.00000 -0.00084 -0.00084 -0.00269 D5 2.16337 0.00026 0.00000 0.00327 0.00325 2.16662 D6 0.03235 -0.00078 0.00000 -0.00954 -0.00953 0.02282 D7 -2.02273 0.00051 0.00000 0.00696 0.00697 -2.01576 D8 -0.97907 0.00028 0.00000 0.00408 0.00406 -0.97500 D9 -3.11009 -0.00076 0.00000 -0.00872 -0.00871 -3.11880 D10 1.11802 0.00053 0.00000 0.00778 0.00779 1.12580 D11 3.13886 -0.00001 0.00000 0.00001 0.00001 3.13887 D12 -0.00185 -0.00002 0.00000 -0.00084 -0.00084 -0.00269 D13 -0.00596 0.00007 0.00000 0.00207 0.00207 -0.00389 D14 3.13651 0.00005 0.00000 0.00122 0.00122 3.13773 D15 2.16337 0.00026 0.00000 0.00327 0.00325 2.16662 D16 -2.02273 0.00051 0.00000 0.00696 0.00697 -2.01576 D17 0.03235 -0.00078 0.00000 -0.00954 -0.00953 0.02282 D18 -0.97907 0.00028 0.00000 0.00408 0.00406 -0.97500 D19 1.11802 0.00053 0.00000 0.00778 0.00779 1.12580 D20 -3.11009 -0.00076 0.00000 -0.00872 -0.00871 -3.11880 D21 -1.12018 0.00005 0.00000 -0.01126 -0.01133 -1.13151 D22 1.01514 0.00050 0.00000 -0.00210 -0.00211 1.01302 D23 3.05678 -0.00057 0.00000 -0.01849 -0.01851 3.03827 D24 3.05678 -0.00057 0.00000 -0.01849 -0.01851 3.03827 D25 -1.09109 -0.00012 0.00000 -0.00932 -0.00929 -1.10038 D26 0.95055 -0.00119 0.00000 -0.02571 -0.02568 0.92487 D27 1.01514 0.00050 0.00000 -0.00210 -0.00211 1.01302 D28 -3.13273 0.00095 0.00000 0.00706 0.00710 -3.12562 D29 -1.09109 -0.00012 0.00000 -0.00932 -0.00929 -1.10038 Item Value Threshold Converged? Maximum Force 0.022348 0.000450 NO RMS Force 0.005361 0.000300 NO Maximum Displacement 0.148498 0.001800 NO RMS Displacement 0.039937 0.001200 NO Predicted change in Energy=-2.217769D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.253835 -1.539574 -0.106107 2 6 0 0.510243 -2.191930 -0.984153 3 6 0 -0.510243 2.191930 -0.984153 4 6 0 0.253835 1.539574 -0.106107 5 6 0 -0.253496 0.733689 1.063490 6 6 0 0.253496 -0.733689 1.063490 7 1 0 -0.084015 2.759818 -1.808009 8 1 0 1.596864 -2.184024 -0.915641 9 1 0 0.084015 -2.759818 -1.808009 10 1 0 -1.339741 -1.571021 -0.214077 11 1 0 1.339741 1.571021 -0.214077 12 1 0 0.076823 1.206438 1.999515 13 1 0 -1.350557 0.744352 1.071742 14 1 0 1.350557 -0.744352 1.071742 15 1 0 -0.076823 -1.206438 1.999515 16 1 0 -1.596864 2.184024 -0.915641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334297 0.000000 3 C 3.841983 4.501069 0.000000 4 C 3.120719 3.841983 1.334297 0.000000 5 C 2.556498 3.651765 2.526901 1.508242 0.000000 6 C 1.508242 2.526901 3.651765 2.556498 1.552494 7 H 4.627103 5.054868 1.087614 2.121228 3.518441 8 H 2.120318 1.088808 4.857321 4.040329 3.981689 9 H 2.121228 1.087614 5.054868 4.627103 4.534756 10 H 1.091713 2.097852 3.929489 3.496705 2.850226 11 H 3.496705 3.929489 2.097852 1.091713 2.207194 12 H 3.476142 4.543021 3.196579 2.139149 1.099430 13 H 2.794002 4.038692 2.651097 2.143311 1.097144 14 H 2.143311 2.651097 4.038692 2.794002 2.181206 15 H 2.139149 3.196579 4.543021 3.476142 2.161354 16 H 4.040329 4.857321 1.088808 2.120318 2.797333 6 7 8 9 10 6 C 0.000000 7 H 4.534756 0.000000 8 H 2.797333 5.297476 0.000000 9 H 3.518441 5.522193 1.848396 0.000000 10 H 2.207194 4.782639 3.080846 2.445596 0.000000 11 H 2.850226 2.445596 3.828664 4.782639 4.129413 12 H 2.161354 4.115349 4.722700 5.498043 3.823732 13 H 2.181206 3.736201 4.605689 4.757118 2.648471 14 H 1.097144 4.757118 2.466377 3.736201 3.094255 15 H 1.099430 5.498043 3.500720 4.115349 2.574465 16 H 3.981689 1.848396 5.411076 5.297476 3.828664 11 12 13 14 15 11 H 0.000000 12 H 2.574465 0.000000 13 H 3.094255 1.764002 0.000000 14 H 2.648471 2.507737 3.084194 0.000000 15 H 3.823732 2.417763 2.507737 1.764002 0.000000 16 H 3.080846 3.500720 2.466377 4.605689 4.722700 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.253606 1.539612 -0.104929 2 6 0 -0.510569 2.191854 -0.982975 3 6 0 0.510569 -2.191854 -0.982975 4 6 0 -0.253606 -1.539612 -0.104929 5 6 0 0.253606 -0.733651 1.064668 6 6 0 -0.253606 0.733651 1.064668 7 1 0 0.084426 -2.759805 -1.806831 8 1 0 -1.597189 2.183786 -0.914463 9 1 0 -0.084426 2.759805 -1.806831 10 1 0 1.339507 1.571221 -0.212899 11 1 0 -1.339507 -1.571221 -0.212899 12 1 0 -0.076644 -1.206450 2.000693 13 1 0 1.350668 -0.744151 1.072920 14 1 0 -1.350668 0.744151 1.072920 15 1 0 0.076644 1.206450 2.000693 16 1 0 1.597189 -2.183786 -0.914463 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7713226 2.0978327 1.7298931 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5206067147 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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. 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=19758713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610653525 A.U. after 11 cycles Convg = 0.4435D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001768471 0.000434967 0.001041720 2 6 -0.000965288 0.000377896 0.000332584 3 6 0.000965288 -0.000377896 0.000332584 4 6 -0.001768471 -0.000434967 0.001041720 5 6 0.001878898 -0.001014526 -0.002388230 6 6 -0.001878898 0.001014526 -0.002388230 7 1 0.000077123 -0.000238912 0.000554117 8 1 -0.000287204 0.000244772 0.000229654 9 1 -0.000077123 0.000238912 0.000554117 10 1 0.000041907 -0.000411435 -0.000636578 11 1 -0.000041907 0.000411435 -0.000636578 12 1 -0.000139195 -0.000026662 0.000536804 13 1 -0.000487189 0.000178127 0.000329929 14 1 0.000487189 -0.000178127 0.000329929 15 1 0.000139195 0.000026662 0.000536804 16 1 0.000287204 -0.000244772 0.000229654 ------------------------------------------------------------------- Cartesian Forces: Max 0.002388230 RMS 0.000858242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001921497 RMS 0.000591225 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.12D-03 DEPred=-2.22D-03 R= 9.56D-01 SS= 1.41D+00 RLast= 1.14D-01 DXNew= 5.0454D-01 3.4198D-01 Trust test= 9.56D-01 RLast= 1.14D-01 DXMaxT set to 3.42D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00656 0.00656 0.01721 0.01721 Eigenvalues --- 0.03204 0.03204 0.03204 0.03205 0.03975 Eigenvalues --- 0.03977 0.05331 0.05387 0.09429 0.09433 Eigenvalues --- 0.12877 0.12902 0.15898 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21661 0.21966 Eigenvalues --- 0.22000 0.22019 0.27523 0.31048 0.31519 Eigenvalues --- 0.34887 0.35167 0.35304 0.35404 0.36377 Eigenvalues --- 0.36381 0.36656 0.36704 0.36818 0.37743 Eigenvalues --- 0.63025 0.67042 RFO step: Lambda=-8.25612211D-05 EMin= 2.30316765D-03 Quartic linear search produced a step of -0.01700. Iteration 1 RMS(Cart)= 0.00632486 RMS(Int)= 0.00001839 Iteration 2 RMS(Cart)= 0.00003023 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 ClnCor: largest displacement from symmetrization is 9.03D-13 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52146 -0.00192 -0.00060 -0.00178 -0.00238 2.51908 R2 2.85016 -0.00181 0.00000 -0.00565 -0.00564 2.84452 R3 2.06304 0.00004 -0.00048 0.00106 0.00059 2.06362 R4 2.05755 -0.00027 -0.00046 0.00019 -0.00027 2.05728 R5 2.05529 -0.00051 -0.00046 -0.00044 -0.00090 2.05440 R6 2.52146 -0.00192 -0.00060 -0.00178 -0.00238 2.51908 R7 2.05529 -0.00051 -0.00046 -0.00044 -0.00090 2.05440 R8 2.05755 -0.00027 -0.00046 0.00019 -0.00027 2.05728 R9 2.85016 -0.00181 0.00000 -0.00565 -0.00564 2.84452 R10 2.06304 0.00004 -0.00048 0.00106 0.00059 2.06362 R11 2.93379 -0.00191 -0.00005 -0.00669 -0.00674 2.92705 R12 2.07762 0.00040 -0.00040 0.00194 0.00154 2.07916 R13 2.07330 0.00049 -0.00039 0.00215 0.00176 2.07506 R14 2.07330 0.00049 -0.00039 0.00215 0.00176 2.07506 R15 2.07762 0.00040 -0.00040 0.00194 0.00154 2.07916 A1 2.18820 -0.00009 -0.00012 -0.00014 -0.00026 2.18794 A2 2.08338 -0.00074 0.00010 -0.00480 -0.00470 2.07868 A3 2.01160 0.00082 0.00002 0.00495 0.00496 2.01656 A4 2.12532 -0.00026 0.00003 -0.00167 -0.00165 2.12367 A5 2.12862 -0.00018 -0.00004 -0.00102 -0.00106 2.12756 A6 2.02925 0.00044 0.00001 0.00270 0.00271 2.03196 A7 2.12862 -0.00018 -0.00004 -0.00102 -0.00106 2.12756 A8 2.12532 -0.00026 0.00003 -0.00167 -0.00165 2.12367 A9 2.02925 0.00044 0.00001 0.00270 0.00271 2.03196 A10 2.18820 -0.00009 -0.00012 -0.00014 -0.00026 2.18794 A11 2.08338 -0.00074 0.00010 -0.00480 -0.00470 2.07868 A12 2.01160 0.00082 0.00002 0.00495 0.00496 2.01656 A13 1.97706 0.00062 -0.00037 0.00447 0.00410 1.98116 A14 1.90646 0.00002 0.00002 0.00109 0.00111 1.90757 A15 1.91451 -0.00017 0.00009 0.00040 0.00048 1.91499 A16 1.88421 -0.00035 0.00013 -0.00280 -0.00268 1.88153 A17 1.91317 -0.00006 -0.00002 0.00051 0.00048 1.91366 A18 1.86486 -0.00010 0.00018 -0.00422 -0.00404 1.86081 A19 1.97706 0.00062 -0.00037 0.00447 0.00410 1.98116 A20 1.91451 -0.00017 0.00009 0.00040 0.00048 1.91499 A21 1.90646 0.00002 0.00002 0.00109 0.00111 1.90757 A22 1.91317 -0.00006 -0.00002 0.00051 0.00048 1.91366 A23 1.88421 -0.00035 0.00013 -0.00280 -0.00268 1.88153 A24 1.86486 -0.00010 0.00018 -0.00422 -0.00404 1.86081 D1 -0.00389 -0.00006 -0.00004 -0.00215 -0.00218 -0.00608 D2 3.13887 -0.00012 0.00000 -0.00413 -0.00412 3.13475 D3 3.13773 -0.00004 -0.00002 -0.00075 -0.00078 3.13695 D4 -0.00269 -0.00010 0.00001 -0.00273 -0.00272 -0.00541 D5 2.16662 0.00008 -0.00006 -0.00001 -0.00007 2.16655 D6 0.02282 -0.00015 0.00016 -0.00412 -0.00395 0.01886 D7 -2.01576 0.00006 -0.00012 0.00012 0.00001 -2.01575 D8 -0.97500 0.00006 -0.00007 -0.00136 -0.00143 -0.97643 D9 -3.11880 -0.00017 0.00015 -0.00546 -0.00531 -3.12411 D10 1.12580 0.00004 -0.00013 -0.00122 -0.00135 1.12445 D11 3.13887 -0.00012 0.00000 -0.00413 -0.00412 3.13475 D12 -0.00269 -0.00010 0.00001 -0.00273 -0.00272 -0.00541 D13 -0.00389 -0.00006 -0.00004 -0.00215 -0.00218 -0.00608 D14 3.13773 -0.00004 -0.00002 -0.00075 -0.00078 3.13695 D15 2.16662 0.00008 -0.00006 -0.00001 -0.00007 2.16655 D16 -2.01576 0.00006 -0.00012 0.00012 0.00001 -2.01575 D17 0.02282 -0.00015 0.00016 -0.00412 -0.00395 0.01886 D18 -0.97500 0.00006 -0.00007 -0.00136 -0.00143 -0.97643 D19 1.12580 0.00004 -0.00013 -0.00122 -0.00135 1.12445 D20 -3.11880 -0.00017 0.00015 -0.00546 -0.00531 -3.12411 D21 -1.13151 0.00000 0.00019 -0.00443 -0.00424 -1.13575 D22 1.01302 0.00017 0.00004 -0.00039 -0.00036 1.01267 D23 3.03827 -0.00018 0.00031 -0.00670 -0.00638 3.03189 D24 3.03827 -0.00018 0.00031 -0.00670 -0.00638 3.03189 D25 -1.10038 -0.00001 0.00016 -0.00266 -0.00250 -1.10288 D26 0.92487 -0.00036 0.00044 -0.00896 -0.00852 0.91635 D27 1.01302 0.00017 0.00004 -0.00039 -0.00036 1.01267 D28 -3.12562 0.00034 -0.00012 0.00364 0.00352 -3.12210 D29 -1.10038 -0.00001 0.00016 -0.00266 -0.00250 -1.10288 Item Value Threshold Converged? Maximum Force 0.001921 0.000450 NO RMS Force 0.000591 0.000300 NO Maximum Displacement 0.019579 0.001800 NO RMS Displacement 0.006312 0.001200 NO Predicted change in Energy=-4.220034D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254176 -1.541771 -0.105918 2 6 0 0.509495 -2.195888 -0.981094 3 6 0 -0.509495 2.195888 -0.981094 4 6 0 0.254176 1.541771 -0.105918 5 6 0 -0.252193 0.732252 1.057724 6 6 0 0.252193 -0.732252 1.057724 7 1 0 -0.082518 2.770179 -1.799479 8 1 0 1.595967 -2.183486 -0.913109 9 1 0 0.082518 -2.770179 -1.799479 10 1 0 -1.339949 -1.579261 -0.216403 11 1 0 1.339949 1.579261 -0.216403 12 1 0 0.076350 1.201207 1.997234 13 1 0 -1.350154 0.744543 1.067803 14 1 0 1.350154 -0.744543 1.067803 15 1 0 -0.076350 -1.201207 1.997234 16 1 0 -1.595967 2.183486 -0.913109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333040 0.000000 3 C 3.847235 4.508440 0.000000 4 C 3.125166 3.847235 1.333040 0.000000 5 C 2.554457 3.648417 2.522937 1.505255 0.000000 6 C 1.505255 2.522937 3.648417 2.554457 1.548927 7 H 4.635788 5.067746 1.087140 2.119079 3.513622 8 H 2.118109 1.088667 4.859681 4.040978 3.975098 9 H 2.119079 1.087140 5.067746 4.635788 4.532401 10 H 1.092023 2.094140 3.940324 3.506321 2.854768 11 H 3.506321 3.940324 2.094140 1.092023 2.208107 12 H 3.472237 4.538535 3.194220 2.137956 1.100245 13 H 2.793926 4.037624 2.647846 2.141745 1.098076 14 H 2.141745 2.647846 4.037624 2.793926 2.179114 15 H 2.137956 3.194220 4.538535 3.472237 2.156818 16 H 4.040978 4.859681 1.088667 2.118109 2.792130 6 7 8 9 10 6 C 0.000000 7 H 4.532401 0.000000 8 H 2.792130 5.304880 0.000000 9 H 3.513622 5.542815 1.849428 0.000000 10 H 2.208107 4.796341 3.077351 2.438817 0.000000 11 H 2.854768 2.438817 3.835259 4.796341 4.142235 12 H 2.156818 4.111197 4.715451 5.494267 3.825845 13 H 2.179114 3.732480 4.601847 4.756798 2.655062 14 H 1.098076 4.756798 2.460690 3.732480 3.095576 15 H 1.100245 5.494267 3.497373 4.111197 2.576780 16 H 3.975098 1.849428 5.409148 5.304880 3.835259 11 12 13 14 15 11 H 0.000000 12 H 2.576780 0.000000 13 H 3.095576 1.762753 0.000000 14 H 2.655062 2.504468 3.083673 0.000000 15 H 3.825845 2.407261 2.504468 1.762753 0.000000 16 H 3.077351 3.497373 2.460690 4.601847 4.715451 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.252831 1.541993 -0.104193 2 6 0 -0.511410 2.195442 -0.979369 3 6 0 0.511410 -2.195442 -0.979369 4 6 0 -0.252831 -1.541993 -0.104193 5 6 0 0.252831 -0.732032 1.059449 6 6 0 -0.252831 0.732032 1.059449 7 1 0 0.084934 -2.770106 -1.797753 8 1 0 -1.597871 2.182093 -0.911384 9 1 0 -0.084934 2.770106 -1.797753 10 1 0 1.338571 1.580429 -0.214677 11 1 0 -1.338571 -1.580429 -0.214677 12 1 0 -0.075302 -1.201273 1.998960 13 1 0 1.350803 -0.743365 1.069529 14 1 0 -1.350803 0.743365 1.069529 15 1 0 0.075302 1.201273 1.998960 16 1 0 1.597871 -2.182093 -0.911384 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8076331 2.0923656 1.7293670 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6582940506 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758713. SCF Done: E(RB3LYP) = -234.610703757 A.U. after 9 cycles Convg = 0.2093D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000220330 0.000128023 0.000475062 2 6 0.000010626 -0.000161049 -0.000227930 3 6 -0.000010626 0.000161049 -0.000227930 4 6 -0.000220330 -0.000128023 0.000475062 5 6 0.000573323 -0.000190873 -0.000457433 6 6 -0.000573323 0.000190873 -0.000457433 7 1 -0.000030596 -0.000133360 0.000182959 8 1 -0.000156626 0.000043419 0.000026744 9 1 0.000030596 0.000133360 0.000182959 10 1 0.000131996 -0.000093890 -0.000142959 11 1 -0.000131996 0.000093890 -0.000142959 12 1 -0.000115751 0.000028495 0.000062576 13 1 -0.000007062 0.000105365 0.000080981 14 1 0.000007062 -0.000105365 0.000080981 15 1 0.000115751 -0.000028495 0.000062576 16 1 0.000156626 -0.000043419 0.000026744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000573323 RMS 0.000214557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000344532 RMS 0.000120563 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.02D-05 DEPred=-4.22D-05 R= 1.19D+00 SS= 1.41D+00 RLast= 2.62D-02 DXNew= 5.7513D-01 7.8575D-02 Trust test= 1.19D+00 RLast= 2.62D-02 DXMaxT set to 3.42D-01 ITU= 1 1 0 Eigenvalues --- 0.00232 0.00653 0.00656 0.01715 0.01720 Eigenvalues --- 0.03198 0.03204 0.03204 0.03217 0.03944 Eigenvalues --- 0.03977 0.04845 0.05382 0.09468 0.09526 Eigenvalues --- 0.12784 0.12931 0.14628 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16013 0.20668 0.21962 Eigenvalues --- 0.22000 0.22054 0.27949 0.30427 0.31519 Eigenvalues --- 0.35013 0.35167 0.35357 0.35404 0.36381 Eigenvalues --- 0.36423 0.36656 0.36710 0.36818 0.37299 Eigenvalues --- 0.63025 0.67612 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.54669749D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23536 -0.23536 Iteration 1 RMS(Cart)= 0.00307075 RMS(Int)= 0.00000517 Iteration 2 RMS(Cart)= 0.00000862 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 ClnCor: largest displacement from symmetrization is 2.92D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51908 -0.00007 -0.00056 0.00050 -0.00006 2.51902 R2 2.84452 -0.00034 -0.00133 -0.00030 -0.00162 2.84290 R3 2.06362 -0.00011 0.00014 -0.00035 -0.00021 2.06342 R4 2.05728 -0.00016 -0.00006 -0.00034 -0.00040 2.05688 R5 2.05440 -0.00022 -0.00021 -0.00043 -0.00064 2.05376 R6 2.51908 -0.00007 -0.00056 0.00050 -0.00006 2.51902 R7 2.05440 -0.00022 -0.00021 -0.00043 -0.00064 2.05376 R8 2.05728 -0.00016 -0.00006 -0.00034 -0.00040 2.05688 R9 2.84452 -0.00034 -0.00133 -0.00030 -0.00162 2.84290 R10 2.06362 -0.00011 0.00014 -0.00035 -0.00021 2.06342 R11 2.92705 -0.00017 -0.00159 0.00050 -0.00108 2.92596 R12 2.07916 0.00003 0.00036 -0.00006 0.00031 2.07947 R13 2.07506 0.00001 0.00041 -0.00018 0.00023 2.07529 R14 2.07506 0.00001 0.00041 -0.00018 0.00023 2.07529 R15 2.07916 0.00003 0.00036 -0.00006 0.00031 2.07947 A1 2.18794 0.00007 -0.00006 0.00045 0.00039 2.18833 A2 2.07868 -0.00022 -0.00111 -0.00079 -0.00189 2.07679 A3 2.01656 0.00016 0.00117 0.00034 0.00150 2.01807 A4 2.12367 -0.00003 -0.00039 0.00006 -0.00033 2.12334 A5 2.12756 -0.00005 -0.00025 -0.00018 -0.00043 2.12713 A6 2.03196 0.00008 0.00064 0.00012 0.00076 2.03271 A7 2.12756 -0.00005 -0.00025 -0.00018 -0.00043 2.12713 A8 2.12367 -0.00003 -0.00039 0.00006 -0.00033 2.12334 A9 2.03196 0.00008 0.00064 0.00012 0.00076 2.03271 A10 2.18794 0.00007 -0.00006 0.00045 0.00039 2.18833 A11 2.07868 -0.00022 -0.00111 -0.00079 -0.00189 2.07679 A12 2.01656 0.00016 0.00117 0.00034 0.00150 2.01807 A13 1.98116 0.00033 0.00096 0.00167 0.00263 1.98379 A14 1.90757 -0.00006 0.00026 0.00001 0.00027 1.90784 A15 1.91499 -0.00015 0.00011 -0.00111 -0.00100 1.91400 A16 1.88153 -0.00007 -0.00063 0.00056 -0.00007 1.88146 A17 1.91366 -0.00003 0.00011 -0.00001 0.00010 1.91376 A18 1.86081 -0.00004 -0.00095 -0.00127 -0.00223 1.85859 A19 1.98116 0.00033 0.00096 0.00167 0.00263 1.98379 A20 1.91499 -0.00015 0.00011 -0.00111 -0.00100 1.91400 A21 1.90757 -0.00006 0.00026 0.00001 0.00027 1.90784 A22 1.91366 -0.00003 0.00011 -0.00001 0.00010 1.91376 A23 1.88153 -0.00007 -0.00063 0.00056 -0.00007 1.88146 A24 1.86081 -0.00004 -0.00095 -0.00127 -0.00223 1.85859 D1 -0.00608 -0.00001 -0.00051 0.00041 -0.00011 -0.00618 D2 3.13475 0.00001 -0.00097 0.00130 0.00033 3.13508 D3 3.13695 -0.00002 -0.00018 -0.00077 -0.00095 3.13600 D4 -0.00541 0.00000 -0.00064 0.00013 -0.00051 -0.00593 D5 2.16655 -0.00001 -0.00002 -0.00191 -0.00193 2.16462 D6 0.01886 -0.00009 -0.00093 -0.00224 -0.00318 0.01569 D7 -2.01575 0.00007 0.00000 -0.00008 -0.00008 -2.01584 D8 -0.97643 0.00000 -0.00034 -0.00077 -0.00111 -0.97754 D9 -3.12411 -0.00008 -0.00125 -0.00111 -0.00236 -3.12647 D10 1.12445 0.00008 -0.00032 0.00105 0.00074 1.12519 D11 3.13475 0.00001 -0.00097 0.00130 0.00033 3.13508 D12 -0.00541 0.00000 -0.00064 0.00013 -0.00051 -0.00593 D13 -0.00608 -0.00001 -0.00051 0.00041 -0.00011 -0.00618 D14 3.13695 -0.00002 -0.00018 -0.00077 -0.00095 3.13600 D15 2.16655 -0.00001 -0.00002 -0.00191 -0.00193 2.16462 D16 -2.01575 0.00007 0.00000 -0.00008 -0.00008 -2.01584 D17 0.01886 -0.00009 -0.00093 -0.00224 -0.00318 0.01569 D18 -0.97643 0.00000 -0.00034 -0.00077 -0.00111 -0.97754 D19 1.12445 0.00008 -0.00032 0.00105 0.00074 1.12519 D20 -3.12411 -0.00008 -0.00125 -0.00111 -0.00236 -3.12647 D21 -1.13575 0.00005 -0.00100 0.00542 0.00442 -1.13134 D22 1.01267 0.00007 -0.00008 0.00515 0.00507 1.01773 D23 3.03189 -0.00003 -0.00150 0.00394 0.00244 3.03433 D24 3.03189 -0.00003 -0.00150 0.00394 0.00244 3.03433 D25 -1.10288 -0.00001 -0.00059 0.00368 0.00309 -1.09979 D26 0.91635 -0.00011 -0.00201 0.00247 0.00046 0.91681 D27 1.01267 0.00007 -0.00008 0.00515 0.00507 1.01773 D28 -3.12210 0.00008 0.00083 0.00488 0.00571 -3.11638 D29 -1.10288 -0.00001 -0.00059 0.00368 0.00309 -1.09979 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.008101 0.001800 NO RMS Displacement 0.003072 0.001200 NO Predicted change in Energy=-3.872709D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.253885 -1.542651 -0.106525 2 6 0 0.510959 -2.197481 -0.980094 3 6 0 -0.510959 2.197481 -0.980094 4 6 0 0.253885 1.542651 -0.106525 5 6 0 -0.250049 0.732684 1.056751 6 6 0 0.250049 -0.732684 1.056751 7 1 0 -0.084816 2.771770 -1.798466 8 1 0 1.597100 -2.184877 -0.910317 9 1 0 0.084816 -2.771770 -1.798466 10 1 0 -1.339149 -1.580628 -0.220689 11 1 0 1.339149 1.580628 -0.220689 12 1 0 0.080093 1.200788 1.996314 13 1 0 -1.348061 0.748168 1.069786 14 1 0 1.348061 -0.748168 1.069786 15 1 0 -0.080093 -1.200788 1.996314 16 1 0 -1.597100 2.184877 -0.910317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333008 0.000000 3 C 3.849389 4.512206 0.000000 4 C 3.126806 3.849389 1.333008 0.000000 5 C 2.555459 3.648799 2.522388 1.504396 0.000000 6 C 1.504396 2.522388 3.648799 2.555459 1.548354 7 H 4.637399 5.071305 1.086801 2.118517 3.512468 8 H 2.117707 1.088453 4.863522 4.042867 3.974101 9 H 2.118517 1.086801 5.071305 4.637399 4.532724 10 H 1.091913 2.092869 3.941662 3.507942 2.858216 11 H 3.507942 3.941662 2.092869 1.091913 2.208260 12 H 3.472741 4.537938 3.194017 2.137523 1.100407 13 H 2.797996 4.041635 2.646367 2.140360 1.098198 14 H 2.140360 2.646367 4.041635 2.797996 2.178772 15 H 2.137523 3.194017 4.537938 3.472741 2.156380 16 H 4.042867 4.863522 1.088453 2.117707 2.791553 6 7 8 9 10 6 C 0.000000 7 H 4.532724 0.000000 8 H 2.791553 5.309049 0.000000 9 H 3.512468 5.546134 1.849393 0.000000 10 H 2.208260 4.796467 3.076079 2.436365 0.000000 11 H 2.858216 2.436365 3.836816 4.796467 4.143286 12 H 2.156380 4.110418 4.713019 5.493777 3.829572 13 H 2.178772 3.730632 4.604078 4.761299 2.662461 14 H 1.098198 4.761299 2.459057 3.730632 3.095063 15 H 1.100407 5.493777 3.497130 4.110418 2.577713 16 H 3.974101 1.849393 5.412732 5.309049 3.836816 11 12 13 14 15 11 H 0.000000 12 H 2.577713 0.000000 13 H 3.095063 1.761517 0.000000 14 H 2.662461 2.502923 3.083520 0.000000 15 H 3.829572 2.406912 2.502923 1.761517 0.000000 16 H 3.076079 3.497130 2.459057 4.604078 4.713019 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251284 1.543077 -0.104674 2 6 0 -0.514663 2.196616 -0.978243 3 6 0 0.514663 -2.196616 -0.978243 4 6 0 -0.251284 -1.543077 -0.104674 5 6 0 0.251284 -0.732261 1.058602 6 6 0 -0.251284 0.732261 1.058602 7 1 0 0.089488 -2.771623 -1.796614 8 1 0 -1.600781 2.182182 -0.908466 9 1 0 -0.089488 2.771623 -1.796614 10 1 0 1.336483 1.582883 -0.218838 11 1 0 -1.336483 -1.582883 -0.218838 12 1 0 -0.078069 -1.200921 1.998166 13 1 0 1.349320 -0.745895 1.071638 14 1 0 -1.349320 0.745895 1.071638 15 1 0 0.078069 1.200921 1.998166 16 1 0 1.600781 -2.182182 -0.908466 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8158944 2.0898056 1.7281421 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6611149540 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758713. SCF Done: E(RB3LYP) = -234.610707567 A.U. after 8 cycles Convg = 0.3178D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116777 0.000036562 -0.000001222 2 6 0.000075164 -0.000008613 -0.000040434 3 6 -0.000075164 0.000008613 -0.000040434 4 6 0.000116777 -0.000036562 -0.000001222 5 6 -0.000065708 -0.000024598 0.000054427 6 6 0.000065708 0.000024598 0.000054427 7 1 0.000005362 0.000003332 0.000011112 8 1 0.000000445 -0.000010825 -0.000003327 9 1 -0.000005362 -0.000003332 0.000011112 10 1 0.000014612 -0.000018618 0.000000939 11 1 -0.000014612 0.000018618 0.000000939 12 1 0.000003354 -0.000039222 -0.000022537 13 1 -0.000000214 -0.000000284 0.000001043 14 1 0.000000214 0.000000284 0.000001043 15 1 -0.000003354 0.000039222 -0.000022537 16 1 -0.000000445 0.000010825 -0.000003327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116777 RMS 0.000037154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000069442 RMS 0.000019948 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.81D-06 DEPred=-3.87D-06 R= 9.84D-01 SS= 1.41D+00 RLast= 1.51D-02 DXNew= 5.7513D-01 4.5218D-02 Trust test= 9.84D-01 RLast= 1.51D-02 DXMaxT set to 3.42D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00235 0.00648 0.00656 0.01713 0.01727 Eigenvalues --- 0.03200 0.03204 0.03204 0.03214 0.03925 Eigenvalues --- 0.03956 0.04898 0.05375 0.09496 0.09667 Eigenvalues --- 0.12530 0.12949 0.14371 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16060 0.20858 0.21960 Eigenvalues --- 0.22000 0.22167 0.27735 0.31014 0.31519 Eigenvalues --- 0.35074 0.35167 0.35358 0.35404 0.36381 Eigenvalues --- 0.36423 0.36656 0.36710 0.36818 0.37162 Eigenvalues --- 0.63025 0.68300 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.51598863D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90778 0.11702 -0.02480 Iteration 1 RMS(Cart)= 0.00072605 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 2.70D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51902 0.00007 -0.00005 0.00015 0.00010 2.51912 R2 2.84290 0.00004 0.00001 0.00011 0.00012 2.84301 R3 2.06342 -0.00001 0.00003 -0.00007 -0.00004 2.06338 R4 2.05688 0.00000 0.00003 -0.00004 -0.00001 2.05686 R5 2.05376 0.00000 0.00004 -0.00005 -0.00002 2.05374 R6 2.51902 0.00007 -0.00005 0.00015 0.00010 2.51912 R7 2.05376 0.00000 0.00004 -0.00005 -0.00002 2.05374 R8 2.05688 0.00000 0.00003 -0.00004 -0.00001 2.05686 R9 2.84290 0.00004 0.00001 0.00011 0.00012 2.84301 R10 2.06342 -0.00001 0.00003 -0.00007 -0.00004 2.06338 R11 2.92596 -0.00005 -0.00007 -0.00009 -0.00016 2.92581 R12 2.07947 -0.00003 0.00001 -0.00010 -0.00009 2.07938 R13 2.07529 0.00000 0.00002 -0.00003 -0.00001 2.07529 R14 2.07529 0.00000 0.00002 -0.00003 -0.00001 2.07529 R15 2.07947 -0.00003 0.00001 -0.00010 -0.00009 2.07938 A1 2.18833 -0.00003 -0.00004 -0.00006 -0.00010 2.18823 A2 2.07679 0.00000 0.00006 -0.00008 -0.00002 2.07677 A3 2.01807 0.00002 -0.00002 0.00014 0.00012 2.01819 A4 2.12334 0.00002 -0.00001 0.00013 0.00012 2.12346 A5 2.12713 -0.00002 0.00001 -0.00014 -0.00012 2.12701 A6 2.03271 0.00000 0.00000 0.00001 0.00000 2.03272 A7 2.12713 -0.00002 0.00001 -0.00014 -0.00012 2.12701 A8 2.12334 0.00002 -0.00001 0.00013 0.00012 2.12346 A9 2.03271 0.00000 0.00000 0.00001 0.00000 2.03272 A10 2.18833 -0.00003 -0.00004 -0.00006 -0.00010 2.18823 A11 2.07679 0.00000 0.00006 -0.00008 -0.00002 2.07677 A12 2.01807 0.00002 -0.00002 0.00014 0.00012 2.01819 A13 1.98379 -0.00001 -0.00014 0.00010 -0.00004 1.98375 A14 1.90784 0.00001 0.00000 0.00002 0.00002 1.90786 A15 1.91400 0.00001 0.00010 0.00001 0.00012 1.91412 A16 1.88146 -0.00002 -0.00006 -0.00020 -0.00026 1.88120 A17 1.91376 0.00001 0.00000 0.00010 0.00010 1.91386 A18 1.85859 0.00000 0.00010 -0.00005 0.00006 1.85864 A19 1.98379 -0.00001 -0.00014 0.00010 -0.00004 1.98375 A20 1.91400 0.00001 0.00010 0.00001 0.00012 1.91412 A21 1.90784 0.00001 0.00000 0.00002 0.00002 1.90786 A22 1.91376 0.00001 0.00000 0.00010 0.00010 1.91386 A23 1.88146 -0.00002 -0.00006 -0.00020 -0.00026 1.88120 A24 1.85859 0.00000 0.00010 -0.00005 0.00006 1.85864 D1 -0.00618 0.00000 -0.00004 0.00003 -0.00001 -0.00619 D2 3.13508 -0.00001 -0.00013 -0.00031 -0.00044 3.13464 D3 3.13600 0.00001 0.00007 0.00035 0.00042 3.13642 D4 -0.00593 0.00000 -0.00002 0.00001 -0.00001 -0.00594 D5 2.16462 0.00001 0.00018 -0.00008 0.00010 2.16472 D6 0.01569 0.00000 0.00019 -0.00029 -0.00010 0.01559 D7 -2.01584 -0.00001 0.00001 -0.00026 -0.00025 -2.01608 D8 -0.97754 0.00001 0.00007 -0.00039 -0.00032 -0.97786 D9 -3.12647 0.00000 0.00009 -0.00060 -0.00052 -3.12699 D10 1.12519 -0.00002 -0.00010 -0.00057 -0.00067 1.12452 D11 3.13508 -0.00001 -0.00013 -0.00031 -0.00044 3.13464 D12 -0.00593 0.00000 -0.00002 0.00001 -0.00001 -0.00594 D13 -0.00618 0.00000 -0.00004 0.00003 -0.00001 -0.00619 D14 3.13600 0.00001 0.00007 0.00035 0.00042 3.13642 D15 2.16462 0.00001 0.00018 -0.00008 0.00010 2.16472 D16 -2.01584 -0.00001 0.00001 -0.00026 -0.00025 -2.01608 D17 0.01569 0.00000 0.00019 -0.00029 -0.00010 0.01559 D18 -0.97754 0.00001 0.00007 -0.00039 -0.00032 -0.97786 D19 1.12519 -0.00002 -0.00010 -0.00057 -0.00067 1.12452 D20 -3.12647 0.00000 0.00009 -0.00060 -0.00052 -3.12699 D21 -1.13134 -0.00001 -0.00051 -0.00066 -0.00117 -1.13251 D22 1.01773 0.00000 -0.00048 -0.00049 -0.00097 1.01676 D23 3.03433 -0.00001 -0.00038 -0.00060 -0.00099 3.03334 D24 3.03433 -0.00001 -0.00038 -0.00060 -0.00099 3.03334 D25 -1.09979 0.00000 -0.00035 -0.00044 -0.00079 -1.10057 D26 0.91681 0.00000 -0.00025 -0.00055 -0.00080 0.91600 D27 1.01773 0.00000 -0.00048 -0.00049 -0.00097 1.01676 D28 -3.11638 0.00000 -0.00044 -0.00033 -0.00077 -3.11715 D29 -1.09979 0.00000 -0.00035 -0.00044 -0.00079 -1.10057 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001861 0.001800 NO RMS Displacement 0.000726 0.001200 YES Predicted change in Energy=-8.320550D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254024 -1.542906 -0.106364 2 6 0 0.510688 -2.197676 -0.980175 3 6 0 -0.510688 2.197676 -0.980175 4 6 0 0.254024 1.542906 -0.106364 5 6 0 -0.250307 0.732551 1.056549 6 6 0 0.250307 -0.732551 1.056549 7 1 0 -0.084251 2.772555 -1.797966 8 1 0 1.596856 -2.184766 -0.910981 9 1 0 0.084251 -2.772555 -1.797966 10 1 0 -1.339315 -1.581613 -0.219829 11 1 0 1.339315 1.581613 -0.219829 12 1 0 0.079414 1.200389 1.996336 13 1 0 -1.348325 0.747742 1.069188 14 1 0 1.348325 -0.747742 1.069188 15 1 0 -0.079414 -1.200389 1.996336 16 1 0 -1.596856 2.184766 -0.910981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333062 0.000000 3 C 3.849854 4.512464 0.000000 4 C 3.127355 3.849854 1.333062 0.000000 5 C 2.555403 3.648779 2.522426 1.504457 0.000000 6 C 1.504457 2.522426 3.648779 2.555403 1.548270 7 H 4.638270 5.072074 1.086792 2.118486 3.512470 8 H 2.117817 1.088446 4.863366 4.043037 3.974157 9 H 2.118486 1.086792 5.072074 4.638270 4.532764 10 H 1.091893 2.092886 3.943067 3.509162 2.858397 11 H 3.509162 3.943067 2.092886 1.091893 2.208380 12 H 3.472491 4.537892 3.194123 2.137558 1.100358 13 H 2.797586 4.041201 2.646475 2.140497 1.098195 14 H 2.140497 2.646475 4.041201 2.797586 2.178773 15 H 2.137558 3.194123 4.537892 3.472491 2.156075 16 H 4.043037 4.863366 1.088446 2.117817 2.791647 6 7 8 9 10 6 C 0.000000 7 H 4.532764 0.000000 8 H 2.791647 5.309228 0.000000 9 H 3.512470 5.547670 1.849381 0.000000 10 H 2.208380 4.798383 3.076132 2.436268 0.000000 11 H 2.858397 2.436268 3.837920 4.798383 4.145004 12 H 2.156075 4.110380 4.713215 5.493727 3.829323 13 H 2.178773 3.730727 4.603777 4.760812 2.662243 14 H 1.098195 4.760812 2.459243 3.730727 3.095208 15 H 1.100358 5.493727 3.497338 4.110380 2.577609 16 H 3.974157 1.849381 5.412264 5.309228 3.837920 11 12 13 14 15 11 H 0.000000 12 H 2.577609 0.000000 13 H 3.095208 1.761514 0.000000 14 H 2.662243 2.502988 3.083568 0.000000 15 H 3.829323 2.406025 2.502988 1.761514 0.000000 16 H 3.076132 3.497338 2.459243 4.603777 4.713215 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251503 1.543319 -0.104486 2 6 0 -0.514277 2.196839 -0.978297 3 6 0 0.514277 -2.196839 -0.978297 4 6 0 -0.251503 -1.543319 -0.104486 5 6 0 0.251503 -0.732141 1.058427 6 6 0 -0.251503 0.732141 1.058427 7 1 0 0.088779 -2.772414 -1.796088 8 1 0 -1.600422 2.182155 -0.909103 9 1 0 -0.088779 2.772414 -1.796088 10 1 0 1.336730 1.583798 -0.217951 11 1 0 -1.336730 -1.583798 -0.217951 12 1 0 -0.077454 -1.200517 1.998214 13 1 0 1.349544 -0.745539 1.071066 14 1 0 -1.349544 0.745539 1.071066 15 1 0 0.077454 1.200517 1.998214 16 1 0 1.600422 -2.182155 -0.909103 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8163408 2.0894234 1.7279791 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6560290624 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758713. SCF Done: E(RB3LYP) = -234.610707637 A.U. after 7 cycles Convg = 0.4101D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017229 -0.000007375 0.000002553 2 6 0.000020492 -0.000000404 0.000002752 3 6 -0.000020492 0.000000404 0.000002752 4 6 0.000017229 0.000007375 0.000002553 5 6 -0.000010627 0.000003138 0.000011896 6 6 0.000010627 -0.000003138 0.000011896 7 1 0.000001938 -0.000000679 -0.000004849 8 1 0.000001603 0.000002268 -0.000002409 9 1 -0.000001938 0.000000679 -0.000004849 10 1 0.000005750 -0.000001683 -0.000000303 11 1 -0.000005750 0.000001683 -0.000000303 12 1 0.000003033 0.000000928 -0.000004718 13 1 0.000003611 -0.000000954 -0.000004921 14 1 -0.000003611 0.000000954 -0.000004921 15 1 -0.000003033 -0.000000928 -0.000004718 16 1 -0.000001603 -0.000002268 -0.000002409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020492 RMS 0.000007064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010736 RMS 0.000003913 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.96D-08 DEPred=-8.32D-08 R= 8.37D-01 Trust test= 8.37D-01 RLast= 3.26D-03 DXMaxT set to 3.42D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00244 0.00604 0.00656 0.01712 0.01828 Eigenvalues --- 0.03203 0.03204 0.03204 0.03356 0.03925 Eigenvalues --- 0.04200 0.04871 0.05376 0.09495 0.09893 Eigenvalues --- 0.12574 0.12949 0.14274 0.15692 0.16000 Eigenvalues --- 0.16000 0.16000 0.16026 0.20926 0.21614 Eigenvalues --- 0.21960 0.22000 0.28736 0.30502 0.31519 Eigenvalues --- 0.34868 0.35167 0.35404 0.35517 0.36370 Eigenvalues --- 0.36381 0.36656 0.36735 0.36818 0.37162 Eigenvalues --- 0.63025 0.66901 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.66314151D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01025 0.00297 -0.02047 0.00724 Iteration 1 RMS(Cart)= 0.00024402 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 2.30D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51912 0.00001 0.00002 0.00000 0.00002 2.51914 R2 2.84301 0.00001 0.00002 0.00001 0.00003 2.84304 R3 2.06338 0.00000 -0.00001 -0.00001 -0.00001 2.06337 R4 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R5 2.05374 0.00001 0.00000 0.00002 0.00001 2.05375 R6 2.51912 0.00001 0.00002 0.00000 0.00002 2.51914 R7 2.05374 0.00001 0.00000 0.00002 0.00001 2.05375 R8 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R9 2.84301 0.00001 0.00002 0.00001 0.00003 2.84304 R10 2.06338 0.00000 -0.00001 -0.00001 -0.00001 2.06337 R11 2.92581 0.00001 0.00003 -0.00001 0.00002 2.92583 R12 2.07938 0.00000 -0.00001 -0.00001 -0.00001 2.07936 R13 2.07529 0.00000 -0.00001 0.00000 -0.00001 2.07528 R14 2.07529 0.00000 -0.00001 0.00000 -0.00001 2.07528 R15 2.07938 0.00000 -0.00001 -0.00001 -0.00001 2.07936 A1 2.18823 -0.00001 0.00001 -0.00005 -0.00004 2.18819 A2 2.07677 0.00000 0.00001 0.00000 0.00001 2.07677 A3 2.01819 0.00000 -0.00001 0.00005 0.00003 2.01822 A4 2.12346 0.00000 0.00001 0.00003 0.00004 2.12349 A5 2.12701 -0.00001 0.00000 -0.00005 -0.00005 2.12696 A6 2.03272 0.00000 -0.00001 0.00002 0.00001 2.03273 A7 2.12701 -0.00001 0.00000 -0.00005 -0.00005 2.12696 A8 2.12346 0.00000 0.00001 0.00003 0.00004 2.12349 A9 2.03272 0.00000 -0.00001 0.00002 0.00001 2.03273 A10 2.18823 -0.00001 0.00001 -0.00005 -0.00004 2.18819 A11 2.07677 0.00000 0.00001 0.00000 0.00001 2.07677 A12 2.01819 0.00000 -0.00001 0.00005 0.00003 2.01822 A13 1.98375 0.00000 0.00000 0.00000 0.00000 1.98375 A14 1.90786 0.00000 0.00000 -0.00001 -0.00002 1.90784 A15 1.91412 0.00000 -0.00002 -0.00002 -0.00004 1.91408 A16 1.88120 0.00000 0.00002 -0.00001 0.00001 1.88120 A17 1.91386 0.00000 0.00000 0.00000 0.00000 1.91386 A18 1.85864 0.00000 0.00000 0.00005 0.00005 1.85870 A19 1.98375 0.00000 0.00000 0.00000 0.00000 1.98375 A20 1.91412 0.00000 -0.00002 -0.00002 -0.00004 1.91408 A21 1.90786 0.00000 0.00000 -0.00001 -0.00002 1.90784 A22 1.91386 0.00000 0.00000 0.00000 0.00000 1.91386 A23 1.88120 0.00000 0.00002 -0.00001 0.00001 1.88120 A24 1.85864 0.00000 0.00000 0.00005 0.00005 1.85870 D1 -0.00619 0.00000 0.00001 0.00000 0.00002 -0.00617 D2 3.13464 0.00000 0.00003 0.00009 0.00012 3.13475 D3 3.13642 0.00000 0.00000 -0.00008 -0.00009 3.13633 D4 -0.00594 0.00000 0.00001 0.00000 0.00001 -0.00593 D5 2.16472 0.00000 -0.00002 -0.00029 -0.00031 2.16441 D6 0.01559 0.00000 -0.00001 -0.00027 -0.00028 0.01531 D7 -2.01608 0.00000 0.00000 -0.00031 -0.00031 -2.01640 D8 -0.97786 0.00000 -0.00001 -0.00020 -0.00021 -0.97807 D9 -3.12699 0.00000 0.00000 -0.00018 -0.00018 -3.12717 D10 1.12452 0.00000 0.00001 -0.00022 -0.00021 1.12431 D11 3.13464 0.00000 0.00003 0.00009 0.00012 3.13475 D12 -0.00594 0.00000 0.00001 0.00000 0.00001 -0.00593 D13 -0.00619 0.00000 0.00001 0.00000 0.00002 -0.00617 D14 3.13642 0.00000 0.00000 -0.00008 -0.00009 3.13633 D15 2.16472 0.00000 -0.00002 -0.00029 -0.00031 2.16441 D16 -2.01608 0.00000 0.00000 -0.00031 -0.00031 -2.01640 D17 0.01559 0.00000 -0.00001 -0.00027 -0.00028 0.01531 D18 -0.97786 0.00000 -0.00001 -0.00020 -0.00021 -0.97807 D19 1.12452 0.00000 0.00001 -0.00022 -0.00021 1.12431 D20 -3.12699 0.00000 0.00000 -0.00018 -0.00018 -3.12717 D21 -1.13251 0.00000 0.00008 0.00005 0.00013 -1.13238 D22 1.01676 0.00000 0.00006 0.00002 0.00008 1.01685 D23 3.03334 0.00000 0.00007 0.00008 0.00015 3.03349 D24 3.03334 0.00000 0.00007 0.00008 0.00015 3.03349 D25 -1.10057 0.00000 0.00005 0.00005 0.00010 -1.10047 D26 0.91600 0.00000 0.00006 0.00010 0.00016 0.91617 D27 1.01676 0.00000 0.00006 0.00002 0.00008 1.01685 D28 -3.11715 0.00000 0.00004 0.00000 0.00004 -3.11711 D29 -1.10057 0.00000 0.00005 0.00005 0.00010 -1.10047 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000755 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-5.612458D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3331 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5045 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0919 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0884 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0868 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3331 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0868 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0884 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5045 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0919 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5483 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1004 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0982 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0982 -DE/DX = 0.0 ! ! R15 R(6,15) 1.1004 -DE/DX = 0.0 ! ! A1 A(2,1,6) 125.3764 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.9899 -DE/DX = 0.0 ! ! A3 A(6,1,10) 115.6337 -DE/DX = 0.0 ! ! A4 A(1,2,8) 121.6651 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.8686 -DE/DX = 0.0 ! ! A6 A(8,2,9) 116.4663 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.8686 -DE/DX = 0.0 ! ! A8 A(4,3,16) 121.6651 -DE/DX = 0.0 ! ! A9 A(7,3,16) 116.4663 -DE/DX = 0.0 ! ! A10 A(3,4,5) 125.3764 -DE/DX = 0.0 ! ! A11 A(3,4,11) 118.9899 -DE/DX = 0.0 ! ! A12 A(5,4,11) 115.6337 -DE/DX = 0.0 ! ! A13 A(4,5,6) 113.6602 -DE/DX = 0.0 ! ! A14 A(4,5,12) 109.3125 -DE/DX = 0.0 ! ! A15 A(4,5,13) 109.6708 -DE/DX = 0.0 ! ! A16 A(6,5,12) 107.7848 -DE/DX = 0.0 ! ! A17 A(6,5,13) 109.6562 -DE/DX = 0.0 ! ! A18 A(12,5,13) 106.4925 -DE/DX = 0.0 ! ! A19 A(1,6,5) 113.6602 -DE/DX = 0.0 ! ! A20 A(1,6,14) 109.6708 -DE/DX = 0.0 ! ! A21 A(1,6,15) 109.3125 -DE/DX = 0.0 ! ! A22 A(5,6,14) 109.6562 -DE/DX = 0.0 ! ! A23 A(5,6,15) 107.7848 -DE/DX = 0.0 ! ! A24 A(14,6,15) 106.4925 -DE/DX = 0.0 ! ! D1 D(6,1,2,8) -0.3549 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.6014 -DE/DX = 0.0 ! ! D3 D(10,1,2,8) 179.7035 -DE/DX = 0.0 ! ! D4 D(10,1,2,9) -0.3403 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 124.0294 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) 0.8933 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) -115.5131 -DE/DX = 0.0 ! ! D8 D(10,1,6,5) -56.0272 -DE/DX = 0.0 ! ! D9 D(10,1,6,14) -179.1634 -DE/DX = 0.0 ! ! D10 D(10,1,6,15) 64.4303 -DE/DX = 0.0 ! ! D11 D(7,3,4,5) 179.6014 -DE/DX = 0.0 ! ! D12 D(7,3,4,11) -0.3403 -DE/DX = 0.0 ! ! D13 D(16,3,4,5) -0.3549 -DE/DX = 0.0 ! ! D14 D(16,3,4,11) 179.7035 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 124.0294 -DE/DX = 0.0 ! ! D16 D(3,4,5,12) -115.5131 -DE/DX = 0.0 ! ! D17 D(3,4,5,13) 0.8933 -DE/DX = 0.0 ! ! D18 D(11,4,5,6) -56.0272 -DE/DX = 0.0 ! ! D19 D(11,4,5,12) 64.4303 -DE/DX = 0.0 ! ! D20 D(11,4,5,13) -179.1634 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -64.8879 -DE/DX = 0.0 ! ! D22 D(4,5,6,14) 58.2563 -DE/DX = 0.0 ! ! D23 D(4,5,6,15) 173.7976 -DE/DX = 0.0 ! ! D24 D(12,5,6,1) 173.7976 -DE/DX = 0.0 ! ! D25 D(12,5,6,14) -63.0582 -DE/DX = 0.0 ! ! D26 D(12,5,6,15) 52.4831 -DE/DX = 0.0 ! ! D27 D(13,5,6,1) 58.2563 -DE/DX = 0.0 ! ! D28 D(13,5,6,14) -178.5995 -DE/DX = 0.0 ! ! D29 D(13,5,6,15) -63.0582 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254024 -1.542906 -0.106364 2 6 0 0.510688 -2.197676 -0.980175 3 6 0 -0.510688 2.197676 -0.980175 4 6 0 0.254024 1.542906 -0.106364 5 6 0 -0.250307 0.732551 1.056549 6 6 0 0.250307 -0.732551 1.056549 7 1 0 -0.084251 2.772555 -1.797966 8 1 0 1.596856 -2.184766 -0.910981 9 1 0 0.084251 -2.772555 -1.797966 10 1 0 -1.339315 -1.581613 -0.219829 11 1 0 1.339315 1.581613 -0.219829 12 1 0 0.079414 1.200389 1.996336 13 1 0 -1.348325 0.747742 1.069188 14 1 0 1.348325 -0.747742 1.069188 15 1 0 -0.079414 -1.200389 1.996336 16 1 0 -1.596856 2.184766 -0.910981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333062 0.000000 3 C 3.849854 4.512464 0.000000 4 C 3.127355 3.849854 1.333062 0.000000 5 C 2.555403 3.648779 2.522426 1.504457 0.000000 6 C 1.504457 2.522426 3.648779 2.555403 1.548270 7 H 4.638270 5.072074 1.086792 2.118486 3.512470 8 H 2.117817 1.088446 4.863366 4.043037 3.974157 9 H 2.118486 1.086792 5.072074 4.638270 4.532764 10 H 1.091893 2.092886 3.943067 3.509162 2.858397 11 H 3.509162 3.943067 2.092886 1.091893 2.208380 12 H 3.472491 4.537892 3.194123 2.137558 1.100358 13 H 2.797586 4.041201 2.646475 2.140497 1.098195 14 H 2.140497 2.646475 4.041201 2.797586 2.178773 15 H 2.137558 3.194123 4.537892 3.472491 2.156075 16 H 4.043037 4.863366 1.088446 2.117817 2.791647 6 7 8 9 10 6 C 0.000000 7 H 4.532764 0.000000 8 H 2.791647 5.309228 0.000000 9 H 3.512470 5.547670 1.849381 0.000000 10 H 2.208380 4.798383 3.076132 2.436268 0.000000 11 H 2.858397 2.436268 3.837920 4.798383 4.145004 12 H 2.156075 4.110380 4.713215 5.493727 3.829323 13 H 2.178773 3.730727 4.603777 4.760812 2.662243 14 H 1.098195 4.760812 2.459243 3.730727 3.095208 15 H 1.100358 5.493727 3.497338 4.110380 2.577609 16 H 3.974157 1.849381 5.412264 5.309228 3.837920 11 12 13 14 15 11 H 0.000000 12 H 2.577609 0.000000 13 H 3.095208 1.761514 0.000000 14 H 2.662243 2.502988 3.083568 0.000000 15 H 3.829323 2.406025 2.502988 1.761514 0.000000 16 H 3.076132 3.497338 2.459243 4.603777 4.713215 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251503 1.543319 -0.104486 2 6 0 -0.514277 2.196839 -0.978297 3 6 0 0.514277 -2.196839 -0.978297 4 6 0 -0.251503 -1.543319 -0.104486 5 6 0 0.251503 -0.732141 1.058427 6 6 0 -0.251503 0.732141 1.058427 7 1 0 0.088779 -2.772414 -1.796088 8 1 0 -1.600422 2.182155 -0.909103 9 1 0 -0.088779 2.772414 -1.796088 10 1 0 1.336730 1.583798 -0.217951 11 1 0 -1.336730 -1.583798 -0.217951 12 1 0 -0.077454 -1.200517 1.998214 13 1 0 1.349544 -0.745539 1.071066 14 1 0 -1.349544 0.745539 1.071066 15 1 0 0.077454 1.200517 1.998214 16 1 0 1.600422 -2.182155 -0.909103 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8163408 2.0894234 1.7279791 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18791 -10.18771 -10.18450 -10.18449 -10.17333 Alpha occ. eigenvalues -- -10.17333 -0.80809 -0.76347 -0.70966 -0.62942 Alpha occ. eigenvalues -- -0.55323 -0.54868 -0.46614 -0.45447 -0.42899 Alpha occ. eigenvalues -- -0.42846 -0.39377 -0.36676 -0.35618 -0.33402 Alpha occ. eigenvalues -- -0.32992 -0.25126 -0.24811 Alpha virt. eigenvalues -- 0.02500 0.02676 0.11237 0.11336 0.12986 Alpha virt. eigenvalues -- 0.14321 0.15283 0.17497 0.17979 0.18976 Alpha virt. eigenvalues -- 0.19552 0.19992 0.23965 0.29268 0.31384 Alpha virt. eigenvalues -- 0.36540 0.38767 0.48945 0.49535 0.51489 Alpha virt. eigenvalues -- 0.53728 0.53892 0.58336 0.62173 0.63053 Alpha virt. eigenvalues -- 0.65148 0.66101 0.68100 0.68230 0.71038 Alpha virt. eigenvalues -- 0.75276 0.77486 0.80885 0.85459 0.85729 Alpha virt. eigenvalues -- 0.85971 0.87881 0.89523 0.91408 0.92686 Alpha virt. eigenvalues -- 0.93915 0.95258 0.98153 0.98489 1.10933 Alpha virt. eigenvalues -- 1.12399 1.16392 1.23993 1.33576 1.34324 Alpha virt. eigenvalues -- 1.38606 1.48550 1.49221 1.61258 1.62559 Alpha virt. eigenvalues -- 1.66835 1.71073 1.75773 1.86717 1.88740 Alpha virt. eigenvalues -- 1.89362 1.95086 1.98684 1.98721 2.02321 Alpha virt. eigenvalues -- 2.12197 2.16639 2.20105 2.22312 2.25638 Alpha virt. eigenvalues -- 2.32524 2.36234 2.44817 2.46321 2.50966 Alpha virt. eigenvalues -- 2.59577 2.60967 2.76732 2.80200 2.87475 Alpha virt. eigenvalues -- 2.89943 4.08527 4.14686 4.18861 4.35840 Alpha virt. eigenvalues -- 4.38770 4.51000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.751725 0.686503 0.001451 0.002722 -0.046758 0.398282 2 C 0.686503 5.005912 -0.000156 0.001451 -0.000671 -0.032937 3 C 0.001451 -0.000156 5.005912 0.686503 -0.032937 -0.000671 4 C 0.002722 0.001451 0.686503 4.751725 0.398282 -0.046758 5 C -0.046758 -0.000671 -0.032937 0.398282 5.065681 0.338008 6 C 0.398282 -0.032937 -0.000671 -0.046758 0.338008 5.065681 7 H -0.000024 0.000010 0.364672 -0.023812 0.005053 -0.000134 8 H -0.035091 0.368445 0.000006 -0.000007 0.000213 -0.012913 9 H -0.023812 0.364672 0.000010 -0.000024 -0.000134 0.005053 10 H 0.367076 -0.046722 0.000217 -0.000464 -0.001728 -0.059238 11 H -0.000464 0.000217 -0.046722 0.367076 -0.059238 -0.001728 12 H 0.004965 -0.000105 0.000313 -0.035505 0.361429 -0.037190 13 H -0.005590 0.000153 -0.006564 -0.039818 0.367774 -0.037223 14 H -0.039818 -0.006564 0.000153 -0.005590 -0.037223 0.367774 15 H -0.035505 0.000313 -0.000105 0.004965 -0.037190 0.361429 16 H -0.000007 0.000006 0.368445 -0.035091 -0.012913 0.000213 7 8 9 10 11 12 1 C -0.000024 -0.035091 -0.023812 0.367076 -0.000464 0.004965 2 C 0.000010 0.368445 0.364672 -0.046722 0.000217 -0.000105 3 C 0.364672 0.000006 0.000010 0.000217 -0.046722 0.000313 4 C -0.023812 -0.000007 -0.000024 -0.000464 0.367076 -0.035505 5 C 0.005053 0.000213 -0.000134 -0.001728 -0.059238 0.361429 6 C -0.000134 -0.012913 0.005053 -0.059238 -0.001728 -0.037190 7 H 0.569673 0.000000 0.000000 0.000001 -0.008360 -0.000211 8 H 0.000000 0.577624 -0.044168 0.006196 0.000017 -0.000008 9 H 0.000000 -0.044168 0.569673 -0.008360 0.000001 0.000003 10 H 0.000001 0.006196 -0.008360 0.613481 0.000039 -0.000055 11 H -0.008360 0.000017 0.000001 0.000039 0.613481 -0.001375 12 H -0.000211 -0.000008 0.000003 -0.000055 -0.001375 0.603632 13 H 0.000050 0.000015 0.000004 0.003978 0.005467 -0.034725 14 H 0.000004 0.007171 0.000050 0.005467 0.003978 -0.002670 15 H 0.000003 0.000179 -0.000211 -0.001375 -0.000055 -0.003251 16 H -0.044168 0.000000 0.000000 0.000017 0.006196 0.000179 13 14 15 16 1 C -0.005590 -0.039818 -0.035505 -0.000007 2 C 0.000153 -0.006564 0.000313 0.000006 3 C -0.006564 0.000153 -0.000105 0.368445 4 C -0.039818 -0.005590 0.004965 -0.035091 5 C 0.367774 -0.037223 -0.037190 -0.012913 6 C -0.037223 0.367774 0.361429 0.000213 7 H 0.000050 0.000004 0.000003 -0.044168 8 H 0.000015 0.007171 0.000179 0.000000 9 H 0.000004 0.000050 -0.000211 0.000000 10 H 0.003978 0.005467 -0.001375 0.000017 11 H 0.005467 0.003978 -0.000055 0.006196 12 H -0.034725 -0.002670 -0.003251 0.000179 13 H 0.598502 0.005251 -0.002670 0.007171 14 H 0.005251 0.598502 -0.034725 0.000015 15 H -0.002670 -0.034725 0.603632 -0.000008 16 H 0.007171 0.000015 -0.000008 0.577624 Mulliken atomic charges: 1 1 C -0.025655 2 C -0.340528 3 C -0.340528 4 C -0.025655 5 C -0.307649 6 C -0.307649 7 H 0.137245 8 H 0.132320 9 H 0.137245 10 H 0.121469 11 H 0.121469 12 H 0.144573 13 H 0.138225 14 H 0.138225 15 H 0.144573 16 H 0.132320 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.095814 2 C -0.070963 3 C -0.070963 4 C 0.095814 5 C -0.024851 6 C -0.024851 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 754.0001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4390 Tot= 0.4390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.8755 YY= -40.4227 ZZ= -37.5827 XY= 0.3184 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0848 YY= -2.4624 ZZ= 0.3776 XY= 0.3184 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.6812 XYY= 0.0000 XXY= 0.0000 XXZ= -0.6143 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.9564 XYZ= 0.3995 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -109.7687 YYYY= -711.7702 ZZZZ= -247.5878 XXXY= 37.1060 XXXZ= 0.0000 YYYX= 44.2543 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -125.9043 XXZZ= -62.3622 YYZZ= -139.0235 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 15.4259 N-N= 2.166560290624D+02 E-N=-9.753427652262D+02 KE= 2.322191720238D+02 Symmetry A KE= 1.172009098119D+02 Symmetry B KE= 1.150182622120D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\23-Oct-2012 \0\\# opt b3lyp/6-31g(d) geom=connectivity\\Title Card Required\\0,1\C ,-0.2540236889,-1.5429062364,-0.1063639804\C,0.5106880725,-2.197676272 4,-0.9801746851\C,-0.5106880725,2.1976762724,-0.9801746851\C,0.2540236 889,1.5429062364,-0.1063639804\C,-0.2503070288,0.7325512637,1.05654877 82\C,0.2503070288,-0.7325512637,1.0565487782\H,-0.0842507757,2.7725554 106,-1.7979655606\H,1.5968556396,-2.1847662191,-0.910980974\H,0.084250 7757,-2.7725554106,-1.7979655606\H,-1.3393152535,-1.5816126198,-0.2198 287084\H,1.3393152535,1.5816126198,-0.2198287084\H,0.0794143055,1.2003 886802,1.9963361677\H,-1.3483246711,0.7477418525,1.0691879627\H,1.3483 246711,-0.7477418525,1.0691879627\H,-0.0794143055,-1.2003886802,1.9963 361677\H,-1.5968556396,2.1847662191,-0.910980974\\Version=EM64L-G09Rev C.01\State=1-A\HF=-234.6107076\RMSD=4.101e-09\RMSF=7.064e-06\Dipole=0. ,0.,0.1727038\Quadrupole=1.5507857,-1.8315179,0.2807322,0.2312199,0.,0 .\PG=C02 [X(C6H10)]\\@ THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 3 minutes 1.9 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 23 13:47:31 2012.