Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4132. 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 09-Dec-2015 ****************************************** %chk=H:\Imperial Third Year\Y3 COMP\Work 09-12\Identifying Isomers-CR\anti2_opti misation6-31g(d).chk Default route: MaxDisk=10GB -------------------------------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine -------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-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=15,26=4/3(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=-5,75=-5/1,2,3; 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=15,26=4/3(-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 0.54387 -0.16975 0.5274 H 0.21005 0.19759 1.49283 H 0.64951 -1.24674 0.60256 C -0.54387 0.16975 -0.5274 H -0.64951 1.24674 -0.60256 H -0.21005 -0.19759 -1.49283 C 1.8702 0.45418 0.16909 H 1.89026 1.53091 0.16536 C -1.8702 -0.45418 -0.16909 H -1.89026 -1.53091 -0.16536 C -2.95624 0.21895 0.14653 H -2.97488 1.29341 0.15382 H -3.87296 -0.27455 0.40775 C 2.95624 -0.21895 -0.14653 H 2.97488 -1.29341 -0.15382 H 3.87296 0.27455 -0.40775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 estimate D2E/DX2 ! ! R2 R(1,3) 1.0848 estimate D2E/DX2 ! ! R3 R(1,4) 1.5528 estimate D2E/DX2 ! ! R4 R(1,7) 1.5089 estimate D2E/DX2 ! ! R5 R(4,5) 1.0848 estimate D2E/DX2 ! ! R6 R(4,6) 1.0856 estimate D2E/DX2 ! ! R7 R(4,9) 1.5089 estimate D2E/DX2 ! ! R8 R(7,8) 1.0769 estimate D2E/DX2 ! ! R9 R(7,14) 1.3161 estimate D2E/DX2 ! ! R10 R(9,10) 1.0769 estimate D2E/DX2 ! ! R11 R(9,11) 1.3161 estimate D2E/DX2 ! ! R12 R(11,12) 1.0746 estimate D2E/DX2 ! ! R13 R(11,13) 1.0734 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.715 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.3445 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.9726 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4122 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.9612 estimate D2E/DX2 ! ! A6 A(4,1,7) 111.3488 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4122 estimate D2E/DX2 ! ! A8 A(1,4,6) 108.3445 estimate D2E/DX2 ! ! A9 A(1,4,9) 111.3488 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.715 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.9612 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.9726 estimate D2E/DX2 ! ! A13 A(1,7,8) 115.5065 estimate D2E/DX2 ! ! A14 A(1,7,14) 124.8058 estimate D2E/DX2 ! ! A15 A(8,7,14) 119.6797 estimate D2E/DX2 ! ! A16 A(4,9,10) 115.5065 estimate D2E/DX2 ! ! A17 A(4,9,11) 124.8058 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.6797 estimate D2E/DX2 ! ! A19 A(9,11,12) 121.8227 estimate D2E/DX2 ! ! A20 A(9,11,13) 121.8675 estimate D2E/DX2 ! ! A21 A(12,11,13) 116.3095 estimate D2E/DX2 ! ! A22 A(7,14,15) 121.8227 estimate D2E/DX2 ! ! A23 A(7,14,16) 121.8675 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3095 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 62.8228 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,9) -58.9374 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -62.8228 estimate D2E/DX2 ! ! D6 D(3,1,4,9) 58.2398 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -58.2398 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 58.9374 estimate D2E/DX2 ! ! D9 D(7,1,4,9) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -55.8156 estimate D2E/DX2 ! ! D11 D(2,1,7,14) 125.2257 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -174.2692 estimate D2E/DX2 ! ! D13 D(3,1,7,14) 6.7722 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 64.2899 estimate D2E/DX2 ! ! D15 D(4,1,7,14) -114.6688 estimate D2E/DX2 ! ! D16 D(1,4,9,10) -64.2899 estimate D2E/DX2 ! ! D17 D(1,4,9,11) 114.6688 estimate D2E/DX2 ! ! D18 D(5,4,9,10) 174.2692 estimate D2E/DX2 ! ! D19 D(5,4,9,11) -6.7722 estimate D2E/DX2 ! ! D20 D(6,4,9,10) 55.8156 estimate D2E/DX2 ! ! D21 D(6,4,9,11) -125.2257 estimate D2E/DX2 ! ! D22 D(1,7,14,15) -1.0921 estimate D2E/DX2 ! ! D23 D(1,7,14,16) 179.1081 estimate D2E/DX2 ! ! D24 D(8,7,14,15) 179.9897 estimate D2E/DX2 ! ! D25 D(8,7,14,16) 0.1899 estimate D2E/DX2 ! ! D26 D(4,9,11,12) 1.0921 estimate D2E/DX2 ! ! D27 D(4,9,11,13) -179.1081 estimate D2E/DX2 ! ! D28 D(10,9,11,12) -179.9897 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -0.1899 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 0.543872 -0.169748 0.527397 2 1 0 0.210047 0.197587 1.492832 3 1 0 0.649511 -1.246742 0.602559 4 6 0 -0.543872 0.169748 -0.527397 5 1 0 -0.649511 1.246742 -0.602559 6 1 0 -0.210047 -0.197587 -1.492832 7 6 0 1.870201 0.454176 0.169087 8 1 0 1.890260 1.530907 0.165356 9 6 0 -1.870201 -0.454176 -0.169087 10 1 0 -1.890260 -1.530907 -0.165356 11 6 0 -2.956243 0.218949 0.146530 12 1 0 -2.974882 1.293409 0.153823 13 1 0 -3.872959 -0.274552 0.407748 14 6 0 2.956243 -0.218949 -0.146530 15 1 0 2.974882 -1.293409 -0.153823 16 1 0 3.872959 0.274552 -0.407748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085559 0.000000 3 H 1.084769 1.752655 0.000000 4 C 1.552751 2.156501 2.169656 0.000000 5 H 2.169656 2.496043 3.058959 1.084769 0.000000 6 H 2.156501 3.040860 2.496043 1.085559 1.752655 7 C 1.508912 2.138749 2.138014 2.528584 2.751825 8 H 2.199104 2.522508 3.073424 2.873614 2.668497 9 C 2.528584 2.741204 2.751825 1.508912 2.138014 10 H 2.873614 3.185681 2.668497 2.199104 3.073424 11 C 3.542168 3.440695 3.918887 2.505221 2.634105 12 H 3.829101 3.624575 4.448590 2.763418 2.445740 13 H 4.419694 4.251031 4.629885 3.486361 3.704818 14 C 2.505221 3.225307 2.634105 3.542168 3.918887 15 H 2.763418 3.546668 2.445740 3.829101 4.448590 16 H 3.486361 4.127354 3.704818 4.419694 4.629885 6 7 8 9 10 6 H 0.000000 7 C 2.741204 0.000000 8 H 3.185681 1.076924 0.000000 9 C 2.138749 3.863944 4.265380 0.000000 10 H 2.522508 4.265380 4.876105 1.076924 0.000000 11 C 3.225307 4.832225 5.020974 1.316131 2.072581 12 H 3.546668 4.917252 4.870948 2.092521 3.042210 13 H 4.127354 5.794125 6.044264 2.091900 2.416189 14 C 3.440695 1.316131 2.072581 4.832225 5.020974 15 H 3.624575 2.092521 3.042210 4.917252 4.870948 16 H 4.251031 2.091900 2.416189 5.794125 6.044264 11 12 13 14 15 11 C 0.000000 12 H 1.074646 0.000000 13 H 1.073380 1.824698 0.000000 14 C 5.935919 6.128269 6.851884 0.000000 15 H 6.128269 6.495072 6.945959 1.074646 0.000000 16 H 6.851884 6.945959 7.808059 1.073380 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543872 -0.169748 0.527397 2 1 0 0.210047 0.197587 1.492832 3 1 0 0.649511 -1.246742 0.602559 4 6 0 -0.543872 0.169748 -0.527397 5 1 0 -0.649511 1.246742 -0.602559 6 1 0 -0.210047 -0.197587 -1.492832 7 6 0 1.870201 0.454176 0.169087 8 1 0 1.890260 1.530907 0.165356 9 6 0 -1.870201 -0.454176 -0.169087 10 1 0 -1.890260 -1.530907 -0.165356 11 6 0 -2.956243 0.218949 0.146530 12 1 0 -2.974882 1.293409 0.153823 13 1 0 -3.872959 -0.274552 0.407748 14 6 0 2.956243 -0.218949 -0.146530 15 1 0 2.974882 -1.293409 -0.153823 16 1 0 3.872959 0.274552 -0.407748 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053266 1.3639166 1.3466840 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0976918874 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.43D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609553572 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18343 -10.18325 -10.18230 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81017 -0.77126 -0.71179 -0.63158 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47883 -0.46004 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40158 -0.38038 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32613 -0.26175 -0.24779 Alpha virt. eigenvalues -- 0.02333 0.03337 0.11079 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15105 0.15612 0.16311 0.19169 0.19232 Alpha virt. eigenvalues -- 0.19683 0.20900 0.24102 0.29672 0.31578 Alpha virt. eigenvalues -- 0.37757 0.38181 0.48662 0.50989 0.53037 Alpha virt. eigenvalues -- 0.53214 0.54912 0.58120 0.60414 0.60608 Alpha virt. eigenvalues -- 0.65290 0.67155 0.68470 0.69644 0.70107 Alpha virt. eigenvalues -- 0.75213 0.76897 0.79560 0.84319 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88792 0.90952 0.91332 0.94480 Alpha virt. eigenvalues -- 0.94559 0.96766 0.97902 1.00197 1.11373 Alpha virt. eigenvalues -- 1.18441 1.19749 1.31240 1.32493 1.34805 Alpha virt. eigenvalues -- 1.37441 1.47136 1.49152 1.60034 1.61919 Alpha virt. eigenvalues -- 1.68260 1.71868 1.75977 1.84561 1.91066 Alpha virt. eigenvalues -- 1.92667 1.95285 2.00604 2.00715 2.02947 Alpha virt. eigenvalues -- 2.10832 2.14557 2.21391 2.25221 2.26409 Alpha virt. eigenvalues -- 2.37023 2.38052 2.43405 2.47895 2.51598 Alpha virt. eigenvalues -- 2.61164 2.64068 2.79178 2.80635 2.87305 Alpha virt. eigenvalues -- 2.94869 4.11925 4.14382 4.19010 4.33367 Alpha virt. eigenvalues -- 4.40023 4.51780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051638 0.364680 0.369324 0.355127 -0.038302 -0.043135 2 H 0.364680 0.592128 -0.035777 -0.043135 -0.004714 0.006385 3 H 0.369324 -0.035777 0.594860 -0.038302 0.005537 -0.004714 4 C 0.355127 -0.043135 -0.038302 5.051638 0.369324 0.364680 5 H -0.038302 -0.004714 0.005537 0.369324 0.594860 -0.035777 6 H -0.043135 0.006385 -0.004714 0.364680 -0.035777 0.592128 7 C 0.389212 -0.031327 -0.037344 -0.043173 -0.002162 0.000363 8 H -0.057387 -0.002378 0.005550 -0.001888 0.003953 -0.000183 9 C -0.043173 0.000363 -0.002162 0.389212 -0.037344 -0.031327 10 H -0.001888 -0.000183 0.003953 -0.057387 0.005550 -0.002378 11 C -0.002432 0.002030 0.000078 -0.032578 -0.007220 0.001488 12 H 0.000234 0.000101 0.000025 -0.013614 0.007242 0.000174 13 H -0.000113 -0.000066 0.000005 0.005339 0.000047 -0.000224 14 C -0.032578 0.001488 -0.007220 -0.002432 0.000078 0.002030 15 H -0.013614 0.000174 0.007242 0.000234 0.000025 0.000101 16 H 0.005339 -0.000224 0.000047 -0.000113 0.000005 -0.000066 7 8 9 10 11 12 1 C 0.389212 -0.057387 -0.043173 -0.001888 -0.002432 0.000234 2 H -0.031327 -0.002378 0.000363 -0.000183 0.002030 0.000101 3 H -0.037344 0.005550 -0.002162 0.003953 0.000078 0.000025 4 C -0.043173 -0.001888 0.389212 -0.057387 -0.032578 -0.013614 5 H -0.002162 0.003953 -0.037344 0.005550 -0.007220 0.007242 6 H 0.000363 -0.000183 -0.031327 -0.002378 0.001488 0.000174 7 C 4.758323 0.368939 0.004245 0.000007 -0.000024 -0.000013 8 H 0.368939 0.610590 0.000007 0.000006 0.000001 0.000000 9 C 0.004245 0.000007 4.758323 0.368939 0.696101 -0.035491 10 H 0.000007 0.000006 0.368939 0.610590 -0.049096 0.006652 11 C -0.000024 0.000001 0.696101 -0.049096 4.993767 0.370517 12 H -0.000013 0.000000 -0.035491 0.006652 0.370517 0.575950 13 H 0.000002 0.000000 -0.024941 -0.008986 0.366701 -0.045747 14 C 0.696101 -0.049096 -0.000024 0.000001 -0.000002 0.000000 15 H -0.035491 0.006652 -0.000013 0.000000 0.000000 0.000000 16 H -0.024941 -0.008986 0.000002 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.000113 -0.032578 -0.013614 0.005339 2 H -0.000066 0.001488 0.000174 -0.000224 3 H 0.000005 -0.007220 0.007242 0.000047 4 C 0.005339 -0.002432 0.000234 -0.000113 5 H 0.000047 0.000078 0.000025 0.000005 6 H -0.000224 0.002030 0.000101 -0.000066 7 C 0.000002 0.696101 -0.035491 -0.024941 8 H 0.000000 -0.049096 0.006652 -0.008986 9 C -0.024941 -0.000024 -0.000013 0.000002 10 H -0.008986 0.000001 0.000000 0.000000 11 C 0.366701 -0.000002 0.000000 0.000000 12 H -0.045747 0.000000 0.000000 0.000000 13 H 0.570548 0.000000 0.000000 0.000000 14 C 0.000000 4.993767 0.370517 0.366701 15 H 0.000000 0.370517 0.575950 -0.045747 16 H 0.000000 0.366701 -0.045747 0.570548 Mulliken charges: 1 1 C -0.302932 2 H 0.150458 3 H 0.138898 4 C -0.302932 5 H 0.138898 6 H 0.150458 7 C -0.042718 8 H 0.124220 9 C -0.042718 10 H 0.124220 11 C -0.339331 12 H 0.133970 13 H 0.137433 14 C -0.339331 15 H 0.133970 16 H 0.137433 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013575 4 C -0.013575 7 C 0.081502 9 C 0.081502 11 C -0.067927 14 C -0.067927 Electronic spatial extent (au): = 908.1607 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4335 YY= -35.6269 ZZ= -40.3330 XY= 0.1192 XZ= -1.2059 YZ= 0.2610 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3024 YY= 2.5042 ZZ= -2.2018 XY= 0.1192 XZ= -1.2059 YZ= 0.2610 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.9052 YYYY= -98.7789 ZZZZ= -86.3311 XXXY= 6.2961 XXXZ= -27.8051 YYYX= -0.9407 YYYZ= 0.2305 ZZZX= 0.1016 ZZZY= 1.1441 XXYY= -182.6309 XXZZ= -209.6563 YYZZ= -33.1645 XXYZ= -1.1650 YYXZ= -0.2581 ZZXY= 0.1613 N-N= 2.130976918874D+02 E-N=-9.683960254047D+02 KE= 2.325014122639D+02 Symmetry AG KE= 1.178149085660D+02 Symmetry AU KE= 1.146865036979D+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 0.003629323 0.008503069 -0.012468445 2 1 -0.002818705 0.002102669 0.007751475 3 1 0.000976765 -0.008106399 0.001389145 4 6 -0.003629323 -0.008503069 0.012468445 5 1 -0.000976765 0.008106399 -0.001389145 6 1 0.002818705 -0.002102669 -0.007751475 7 6 -0.019031553 -0.001584160 0.007155019 8 1 0.000418883 0.010243960 -0.000312348 9 6 0.019031553 0.001584160 -0.007155019 10 1 -0.000418883 -0.010243960 0.000312348 11 6 -0.010371115 0.004732760 0.002938503 12 1 -0.000138913 0.010014700 -0.000023879 13 1 -0.008655251 -0.004418838 0.002542830 14 6 0.010371115 -0.004732760 -0.002938503 15 1 0.000138913 -0.010014700 0.000023879 16 1 0.008655251 0.004418838 -0.002542830 ------------------------------------------------------------------- Cartesian Forces: Max 0.019031553 RMS 0.007196395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022405982 RMS 0.005333489 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 0.00648 0.00648 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12676 0.12676 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27419 0.31460 0.31460 Eigenvalues --- 0.35331 0.35331 0.35424 0.35424 0.36369 Eigenvalues --- 0.36369 0.36649 0.36649 0.36806 0.36806 Eigenvalues --- 0.62905 0.62905 RFO step: Lambda=-4.26742658D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02375316 RMS(Int)= 0.00008839 Iteration 2 RMS(Cart)= 0.00009137 RMS(Int)= 0.00001718 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001718 ClnCor: largest displacement from symmetrization is 8.09D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05141 0.00847 0.00000 0.02369 0.02369 2.07510 R2 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R3 2.93427 0.00014 0.00000 0.00049 0.00049 2.93477 R4 2.85143 -0.00053 0.00000 -0.00167 -0.00167 2.84976 R5 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R6 2.05141 0.00847 0.00000 0.02369 0.02369 2.07510 R7 2.85143 -0.00053 0.00000 -0.00167 -0.00167 2.84976 R8 2.03509 0.01025 0.00000 0.02786 0.02786 2.06295 R9 2.48713 0.02241 0.00000 0.03538 0.03538 2.52251 R10 2.03509 0.01025 0.00000 0.02786 0.02786 2.06295 R11 2.48713 0.02241 0.00000 0.03538 0.03538 2.52251 R12 2.03079 0.01002 0.00000 0.02701 0.02701 2.05780 R13 2.02840 0.01004 0.00000 0.02697 0.02697 2.05537 R14 2.03079 0.01002 0.00000 0.02701 0.02701 2.05780 R15 2.02840 0.01004 0.00000 0.02697 0.02697 2.05537 A1 1.87998 -0.00008 0.00000 -0.00971 -0.00973 1.87025 A2 1.89097 -0.00105 0.00000 -0.00485 -0.00487 1.88610 A3 1.91938 -0.00057 0.00000 -0.00071 -0.00072 1.91867 A4 1.90960 -0.00025 0.00000 0.00231 0.00228 1.91188 A5 1.91918 -0.00118 0.00000 -0.00417 -0.00424 1.91495 A6 1.94340 0.00303 0.00000 0.01629 0.01626 1.95966 A7 1.90960 -0.00025 0.00000 0.00231 0.00228 1.91188 A8 1.89097 -0.00105 0.00000 -0.00485 -0.00487 1.88610 A9 1.94340 0.00303 0.00000 0.01629 0.01626 1.95966 A10 1.87998 -0.00008 0.00000 -0.00971 -0.00973 1.87025 A11 1.91918 -0.00118 0.00000 -0.00417 -0.00424 1.91495 A12 1.91938 -0.00057 0.00000 -0.00071 -0.00072 1.91867 A13 2.01597 -0.00051 0.00000 -0.00178 -0.00178 2.01419 A14 2.17827 0.00160 0.00000 0.00714 0.00714 2.18541 A15 2.08880 -0.00110 0.00000 -0.00540 -0.00540 2.08340 A16 2.01597 -0.00051 0.00000 -0.00178 -0.00178 2.01419 A17 2.17827 0.00160 0.00000 0.00714 0.00714 2.18541 A18 2.08880 -0.00110 0.00000 -0.00540 -0.00540 2.08340 A19 2.12621 -0.00023 0.00000 -0.00141 -0.00141 2.12480 A20 2.12699 0.00034 0.00000 0.00209 0.00209 2.12907 A21 2.02998 -0.00011 0.00000 -0.00068 -0.00068 2.02931 A22 2.12621 -0.00023 0.00000 -0.00141 -0.00141 2.12480 A23 2.12699 0.00034 0.00000 0.00209 0.00209 2.12907 A24 2.02998 -0.00011 0.00000 -0.00068 -0.00068 2.02931 D1 1.09646 0.00083 0.00000 0.01309 0.01310 1.10957 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.02865 0.00050 0.00000 0.00608 0.00605 -1.02260 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.09646 -0.00083 0.00000 -0.01309 -0.01310 -1.10957 D6 1.01648 -0.00033 0.00000 -0.00701 -0.00705 1.00943 D7 -1.01648 0.00033 0.00000 0.00701 0.00705 -1.00943 D8 1.02865 -0.00050 0.00000 -0.00608 -0.00605 1.02260 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.97417 -0.00062 0.00000 -0.01867 -0.01868 -0.99284 D11 2.18560 -0.00056 0.00000 -0.01593 -0.01594 2.16967 D12 -3.04157 0.00054 0.00000 -0.00379 -0.00380 -3.04537 D13 0.11820 0.00060 0.00000 -0.00105 -0.00106 0.11714 D14 1.12207 -0.00036 0.00000 -0.01469 -0.01468 1.10739 D15 -2.00135 -0.00030 0.00000 -0.01195 -0.01194 -2.01329 D16 -1.12207 0.00036 0.00000 0.01469 0.01468 -1.10739 D17 2.00135 0.00030 0.00000 0.01195 0.01194 2.01329 D18 3.04157 -0.00054 0.00000 0.00379 0.00380 3.04537 D19 -0.11820 -0.00060 0.00000 0.00105 0.00106 -0.11714 D20 0.97417 0.00062 0.00000 0.01867 0.01868 0.99284 D21 -2.18560 0.00056 0.00000 0.01593 0.01594 -2.16967 D22 -0.01906 -0.00010 0.00000 -0.00328 -0.00328 -0.02234 D23 3.12603 -0.00009 0.00000 -0.00313 -0.00313 3.12290 D24 3.14141 -0.00004 0.00000 -0.00048 -0.00048 3.14093 D25 0.00331 -0.00004 0.00000 -0.00033 -0.00033 0.00299 D26 0.01906 0.00010 0.00000 0.00328 0.00328 0.02234 D27 -3.12603 0.00009 0.00000 0.00313 0.00313 -3.12290 D28 -3.14141 0.00004 0.00000 0.00048 0.00048 -3.14093 D29 -0.00331 0.00004 0.00000 0.00033 0.00033 -0.00299 Item Value Threshold Converged? Maximum Force 0.022406 0.000450 NO RMS Force 0.005333 0.000300 NO Maximum Displacement 0.078497 0.001800 NO RMS Displacement 0.023719 0.001200 NO Predicted change in Energy=-2.160851D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551348 -0.169117 0.519979 2 1 0 0.216901 0.193468 1.501047 3 1 0 0.661059 -1.257789 0.597533 4 6 0 -0.551348 0.169117 -0.519979 5 1 0 -0.661059 1.257789 -0.597533 6 1 0 -0.216901 -0.193468 -1.501047 7 6 0 1.879457 0.452292 0.167668 8 1 0 1.898202 1.543762 0.158838 9 6 0 -1.879457 -0.452292 -0.167668 10 1 0 -1.898202 -1.543762 -0.158838 11 6 0 -2.986867 0.224054 0.145430 12 1 0 -3.011690 1.312708 0.148376 13 1 0 -3.914498 -0.279345 0.408261 14 6 0 2.986867 -0.224054 -0.145430 15 1 0 3.011690 -1.312708 -0.148376 16 1 0 3.914498 0.279345 -0.408261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098097 0.000000 3 H 1.096931 1.766284 0.000000 4 C 1.553013 2.162254 2.180556 0.000000 5 H 2.180556 2.511500 3.082907 1.096931 0.000000 6 H 2.162254 3.057854 2.511500 1.098097 1.766284 7 C 1.508027 2.146854 2.143281 2.542018 2.772829 8 H 2.208708 2.539999 3.093810 2.889764 2.683970 9 C 2.542018 2.756144 2.772829 1.508027 2.143281 10 H 2.889764 3.201069 2.683970 2.208708 3.093810 11 C 3.579641 3.478902 3.963284 2.525379 2.651412 12 H 3.876743 3.675081 4.505362 2.794241 2.466752 13 H 4.468602 4.299557 4.682830 3.517602 3.736210 14 C 2.525379 3.249296 2.651412 3.579641 3.963284 15 H 2.794241 3.577710 2.466752 3.876743 4.505362 16 H 3.517602 4.162338 3.736210 4.468602 4.682830 6 7 8 9 10 6 H 0.000000 7 C 2.756144 0.000000 8 H 3.201069 1.091666 0.000000 9 C 2.146854 3.880742 4.285037 0.000000 10 H 2.539999 4.285037 4.903714 1.091666 0.000000 11 C 3.249296 4.871724 5.060208 1.334853 2.098319 12 H 3.577710 4.966287 4.915337 2.120628 3.081178 13 H 4.162338 5.844920 6.097000 2.122027 2.446589 14 C 3.478902 1.334853 2.098319 4.871724 5.060208 15 H 3.675081 2.120628 3.081178 4.966287 4.915337 16 H 4.299557 2.122027 2.446589 5.844920 6.097000 11 12 13 14 15 11 C 0.000000 12 H 1.088941 0.000000 13 H 1.087653 1.848576 0.000000 14 C 5.997574 6.199246 6.923761 0.000000 15 H 6.199246 6.577384 7.024939 1.088941 0.000000 16 H 6.923761 7.024939 7.891262 1.087653 1.848576 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551348 -0.169117 0.519979 2 1 0 0.216901 0.193468 1.501047 3 1 0 0.661059 -1.257789 0.597533 4 6 0 -0.551348 0.169117 -0.519979 5 1 0 -0.661059 1.257789 -0.597533 6 1 0 -0.216901 -0.193468 -1.501047 7 6 0 1.879457 0.452292 0.167668 8 1 0 1.898202 1.543762 0.158838 9 6 0 -1.879457 -0.452292 -0.167668 10 1 0 -1.898202 -1.543762 -0.158838 11 6 0 -2.986867 0.224054 0.145430 12 1 0 -3.011690 1.312708 0.148376 13 1 0 -3.914498 -0.279345 0.408261 14 6 0 2.986867 -0.224054 -0.145430 15 1 0 3.011690 -1.312708 -0.148376 16 1 0 3.914498 0.279345 -0.408261 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8669257 1.3407111 1.3225943 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4157456144 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.49D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Identifying Isomers-CR\anti2_optimisation6-31g(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000080 -0.000102 0.000325 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611618621 A.U. after 11 cycles NFock= 11 Conv=0.18D-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 0.001045579 0.001729801 -0.002969790 2 1 0.000044792 -0.000275226 0.000768619 3 1 -0.000190708 -0.000443678 0.000372492 4 6 -0.001045579 -0.001729801 0.002969790 5 1 0.000190708 0.000443678 -0.000372492 6 1 -0.000044792 0.000275226 -0.000768619 7 6 -0.000947895 -0.001802121 0.000340318 8 1 0.000666141 0.000004033 -0.000381479 9 6 0.000947895 0.001802121 -0.000340318 10 1 -0.000666141 -0.000004033 0.000381479 11 6 0.000555022 -0.000966290 -0.000252801 12 1 0.000346491 -0.000284628 -0.000039061 13 1 0.000527310 -0.000035464 -0.000313741 14 6 -0.000555022 0.000966290 0.000252801 15 1 -0.000346491 0.000284628 0.000039061 16 1 -0.000527310 0.000035464 0.000313741 ------------------------------------------------------------------- Cartesian Forces: Max 0.002969790 RMS 0.000928324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001979142 RMS 0.000582267 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= -2.07D-03 DEPred=-2.16D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.0454D-01 3.3753D-01 Trust test= 9.56D-01 RLast= 1.13D-01 DXMaxT set to 3.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04089 0.05359 0.05417 0.09243 0.09253 Eigenvalues --- 0.12787 0.12804 0.15913 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21835 0.21956 Eigenvalues --- 0.22001 0.22005 0.27328 0.30856 0.31460 Eigenvalues --- 0.34860 0.35331 0.35392 0.35424 0.36369 Eigenvalues --- 0.36371 0.36649 0.36699 0.36806 0.37721 Eigenvalues --- 0.62905 0.67128 RFO step: Lambda=-9.93961226D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01795. Iteration 1 RMS(Cart)= 0.00896578 RMS(Int)= 0.00003476 Iteration 2 RMS(Cart)= 0.00004773 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000283 ClnCor: largest displacement from symmetrization is 1.03D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07510 0.00058 -0.00043 0.00252 0.00210 2.07720 R2 2.07290 0.00045 -0.00041 0.00212 0.00171 2.07461 R3 2.93477 -0.00153 -0.00001 -0.00546 -0.00547 2.92930 R4 2.84976 -0.00185 0.00003 -0.00583 -0.00580 2.84395 R5 2.07290 0.00045 -0.00041 0.00212 0.00171 2.07461 R6 2.07510 0.00058 -0.00043 0.00252 0.00210 2.07720 R7 2.84976 -0.00185 0.00003 -0.00583 -0.00580 2.84395 R8 2.06295 0.00002 -0.00050 0.00112 0.00062 2.06357 R9 2.52251 -0.00198 -0.00064 -0.00173 -0.00236 2.52014 R10 2.06295 0.00002 -0.00050 0.00112 0.00062 2.06357 R11 2.52251 -0.00198 -0.00064 -0.00173 -0.00236 2.52014 R12 2.05780 -0.00029 -0.00048 0.00025 -0.00023 2.05756 R13 2.05537 -0.00051 -0.00048 -0.00033 -0.00081 2.05456 R14 2.05780 -0.00029 -0.00048 0.00025 -0.00023 2.05756 R15 2.05537 -0.00051 -0.00048 -0.00033 -0.00081 2.05456 A1 1.87025 -0.00024 0.00017 -0.00541 -0.00523 1.86502 A2 1.88610 0.00012 0.00009 0.00116 0.00125 1.88735 A3 1.91867 -0.00021 0.00001 -0.00112 -0.00111 1.91755 A4 1.91188 -0.00009 -0.00004 0.00032 0.00027 1.91216 A5 1.91495 0.00003 0.00008 0.00124 0.00131 1.91626 A6 1.95966 0.00036 -0.00029 0.00339 0.00309 1.96275 A7 1.91188 -0.00009 -0.00004 0.00032 0.00027 1.91216 A8 1.88610 0.00012 0.00009 0.00116 0.00125 1.88735 A9 1.95966 0.00036 -0.00029 0.00339 0.00309 1.96275 A10 1.87025 -0.00024 0.00017 -0.00541 -0.00523 1.86502 A11 1.91495 0.00003 0.00008 0.00124 0.00131 1.91626 A12 1.91867 -0.00021 0.00001 -0.00112 -0.00111 1.91755 A13 2.01419 0.00076 0.00003 0.00464 0.00467 2.01886 A14 2.18541 0.00001 -0.00013 0.00031 0.00018 2.18559 A15 2.08340 -0.00077 0.00010 -0.00489 -0.00479 2.07861 A16 2.01419 0.00076 0.00003 0.00464 0.00467 2.01886 A17 2.18541 0.00001 -0.00013 0.00031 0.00018 2.18559 A18 2.08340 -0.00077 0.00010 -0.00489 -0.00479 2.07861 A19 2.12480 -0.00025 0.00003 -0.00161 -0.00159 2.12321 A20 2.12907 -0.00019 -0.00004 -0.00107 -0.00111 2.12796 A21 2.02931 0.00044 0.00001 0.00268 0.00269 2.03199 A22 2.12480 -0.00025 0.00003 -0.00161 -0.00159 2.12321 A23 2.12907 -0.00019 -0.00004 -0.00107 -0.00111 2.12796 A24 2.02931 0.00044 0.00001 0.00268 0.00269 2.03199 D1 1.10957 0.00027 -0.00024 0.00562 0.00539 1.11495 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.02260 0.00005 -0.00011 0.00153 0.00142 -1.02118 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.10957 -0.00027 0.00024 -0.00562 -0.00539 -1.11495 D6 1.00943 -0.00022 0.00013 -0.00409 -0.00397 1.00546 D7 -1.00943 0.00022 -0.00013 0.00409 0.00397 -1.00546 D8 1.02260 -0.00005 0.00011 -0.00153 -0.00142 1.02118 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.99284 -0.00030 0.00034 -0.01755 -0.01721 -1.01006 D11 2.16967 -0.00035 0.00029 -0.02081 -0.02053 2.14913 D12 -3.04537 0.00010 0.00007 -0.01103 -0.01096 -3.05633 D13 0.11714 0.00005 0.00002 -0.01430 -0.01428 0.10286 D14 1.10739 -0.00005 0.00026 -0.01461 -0.01435 1.09304 D15 -2.01329 -0.00010 0.00021 -0.01788 -0.01767 -2.03096 D16 -1.10739 0.00005 -0.00026 0.01461 0.01435 -1.09304 D17 2.01329 0.00010 -0.00021 0.01788 0.01767 2.03096 D18 3.04537 -0.00010 -0.00007 0.01103 0.01096 3.05633 D19 -0.11714 -0.00005 -0.00002 0.01430 0.01428 -0.10286 D20 0.99284 0.00030 -0.00034 0.01755 0.01721 1.01006 D21 -2.16967 0.00035 -0.00029 0.02081 0.02053 -2.14913 D22 -0.02234 0.00008 0.00006 0.00316 0.00321 -0.01913 D23 3.12290 0.00017 0.00006 0.00593 0.00598 3.12887 D24 3.14093 0.00001 0.00001 -0.00033 -0.00032 3.14061 D25 0.00299 0.00010 0.00001 0.00243 0.00245 0.00543 D26 0.02234 -0.00008 -0.00006 -0.00316 -0.00321 0.01913 D27 -3.12290 -0.00017 -0.00006 -0.00593 -0.00598 -3.12887 D28 -3.14093 -0.00001 -0.00001 0.00033 0.00032 -3.14061 D29 -0.00299 -0.00010 -0.00001 -0.00243 -0.00245 -0.00543 Item Value Threshold Converged? Maximum Force 0.001979 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.025783 0.001800 NO RMS Displacement 0.008967 0.001200 NO Predicted change in Energy=-5.127720D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.554035 -0.171583 0.514121 2 1 0 0.226174 0.182921 1.501588 3 1 0 0.662832 -1.261569 0.587156 4 6 0 -0.554035 0.171583 -0.514121 5 1 0 -0.662832 1.261569 -0.587156 6 1 0 -0.226174 -0.182921 -1.501588 7 6 0 1.878304 0.450248 0.161232 8 1 0 1.899034 1.541925 0.145194 9 6 0 -1.878304 -0.450248 -0.161232 10 1 0 -1.899034 -1.541925 -0.145194 11 6 0 -2.988063 0.223962 0.142697 12 1 0 -3.014407 1.312453 0.138906 13 1 0 -3.915189 -0.281558 0.401431 14 6 0 2.988063 -0.223962 -0.142697 15 1 0 3.014407 -1.312453 -0.138906 16 1 0 3.915189 0.281558 -0.401431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099208 0.000000 3 H 1.097834 1.764484 0.000000 4 C 1.550117 2.161466 2.178876 0.000000 5 H 2.178876 2.513298 3.082632 1.097834 0.000000 6 H 2.161466 3.059007 2.513298 1.099208 1.764484 7 C 1.504956 2.144190 2.142218 2.539691 2.770505 8 H 2.209353 2.546598 3.095659 2.886188 2.679197 9 C 2.539691 2.755849 2.770505 1.504956 2.142218 10 H 2.886188 3.194291 2.679197 2.209353 3.095659 11 C 3.583416 3.489927 3.966532 2.521635 2.648775 12 H 3.882902 3.692439 4.510942 2.789526 2.461637 13 H 4.471998 4.310102 4.685424 3.512966 3.733145 14 C 2.521635 3.239946 2.648775 3.583416 3.966532 15 H 2.789526 3.563931 2.461637 3.882902 4.510942 16 H 3.512966 4.152113 3.733145 4.471998 4.685424 6 7 8 9 10 6 H 0.000000 7 C 2.755849 0.000000 8 H 3.194291 1.091992 0.000000 9 C 2.144190 3.876464 4.281464 0.000000 10 H 2.546598 4.281464 4.900998 1.091992 0.000000 11 C 3.239946 4.871660 5.061695 1.333602 2.094569 12 H 3.563931 4.968150 4.918800 2.118472 3.077701 13 H 4.152113 5.844467 6.098848 2.119893 2.439714 14 C 3.489927 1.333602 2.094569 4.871660 5.061695 15 H 3.692439 2.118472 3.077701 4.968150 4.918800 16 H 4.310102 2.119893 2.439714 5.844467 6.098848 11 12 13 14 15 11 C 0.000000 12 H 1.088816 0.000000 13 H 1.087225 1.849648 0.000000 14 C 5.999680 6.202379 6.924903 0.000000 15 H 6.202379 6.581329 7.026664 1.088816 0.000000 16 H 6.924903 7.026664 7.891547 1.087225 1.849648 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.554035 -0.171583 0.514121 2 1 0 0.226174 0.182921 1.501588 3 1 0 0.662832 -1.261569 0.587156 4 6 0 -0.554035 0.171583 -0.514121 5 1 0 -0.662832 1.261569 -0.587156 6 1 0 -0.226174 -0.182921 -1.501588 7 6 0 1.878304 0.450248 0.161232 8 1 0 1.899034 1.541925 0.145194 9 6 0 -1.878304 -0.450248 -0.161232 10 1 0 -1.899034 -1.541925 -0.145194 11 6 0 -2.988063 0.223962 0.142697 12 1 0 -3.014407 1.312453 0.138906 13 1 0 -3.915189 -0.281558 0.401431 14 6 0 2.988063 -0.223962 -0.142697 15 1 0 3.014407 -1.312453 -0.138906 16 1 0 3.915189 0.281558 -0.401431 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0099118 1.3408935 1.3220116 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5661749559 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.46D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Identifying Isomers-CR\anti2_optimisation6-31g(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000186 -0.000187 0.000082 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611686546 A.U. after 9 cycles NFock= 9 Conv=0.73D-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 0.000121595 0.000553697 -0.000958126 2 1 0.000048510 -0.000182479 0.000194218 3 1 -0.000020498 0.000016093 0.000096422 4 6 -0.000121595 -0.000553697 0.000958126 5 1 0.000020498 -0.000016093 -0.000096422 6 1 -0.000048510 0.000182479 -0.000194218 7 6 -0.000284928 -0.000298556 0.000182420 8 1 0.000113231 -0.000136215 -0.000186699 9 6 0.000284928 0.000298556 -0.000182420 10 1 -0.000113231 0.000136215 0.000186699 11 6 -0.000273698 -0.000061302 -0.000123099 12 1 0.000070440 -0.000192882 0.000052379 13 1 0.000233265 0.000049728 -0.000097935 14 6 0.000273698 0.000061302 0.000123099 15 1 -0.000070440 0.000192882 -0.000052379 16 1 -0.000233265 -0.000049728 0.000097935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000958126 RMS 0.000273691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000405882 RMS 0.000141867 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.79D-05 DEPred=-5.13D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 6.03D-02 DXNew= 5.6765D-01 1.8094D-01 Trust test= 1.32D+00 RLast= 6.03D-02 DXMaxT set to 3.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00470 0.00648 0.01703 0.01707 Eigenvalues --- 0.03146 0.03198 0.03198 0.03221 0.04058 Eigenvalues --- 0.04059 0.04992 0.05405 0.09176 0.09292 Eigenvalues --- 0.12813 0.12879 0.15567 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16035 0.21284 0.21947 Eigenvalues --- 0.22000 0.22033 0.27182 0.31460 0.31865 Eigenvalues --- 0.35056 0.35331 0.35424 0.35482 0.36369 Eigenvalues --- 0.36434 0.36649 0.36714 0.36806 0.37341 Eigenvalues --- 0.62905 0.68150 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.74090338D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51009 -0.51009 Iteration 1 RMS(Cart)= 0.01156277 RMS(Int)= 0.00004743 Iteration 2 RMS(Cart)= 0.00006698 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000290 ClnCor: largest displacement from symmetrization is 1.23D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07720 0.00010 0.00107 -0.00004 0.00103 2.07823 R2 2.07461 -0.00001 0.00087 -0.00039 0.00048 2.07508 R3 2.92930 -0.00041 -0.00279 -0.00028 -0.00307 2.92622 R4 2.84395 -0.00031 -0.00296 0.00056 -0.00240 2.84155 R5 2.07461 -0.00001 0.00087 -0.00039 0.00048 2.07508 R6 2.07720 0.00010 0.00107 -0.00004 0.00103 2.07823 R7 2.84395 -0.00031 -0.00296 0.00056 -0.00240 2.84155 R8 2.06357 -0.00013 0.00031 -0.00044 -0.00013 2.06344 R9 2.52014 -0.00017 -0.00121 0.00086 -0.00034 2.51980 R10 2.06357 -0.00013 0.00031 -0.00044 -0.00013 2.06344 R11 2.52014 -0.00017 -0.00121 0.00086 -0.00034 2.51980 R12 2.05756 -0.00019 -0.00012 -0.00041 -0.00053 2.05704 R13 2.05456 -0.00025 -0.00041 -0.00041 -0.00082 2.05373 R14 2.05756 -0.00019 -0.00012 -0.00041 -0.00053 2.05704 R15 2.05456 -0.00025 -0.00041 -0.00041 -0.00082 2.05373 A1 1.86502 -0.00007 -0.00267 -0.00135 -0.00403 1.86100 A2 1.88735 -0.00004 0.00064 -0.00017 0.00047 1.88782 A3 1.91755 -0.00010 -0.00057 -0.00011 -0.00069 1.91687 A4 1.91216 -0.00003 0.00014 0.00040 0.00053 1.91269 A5 1.91626 -0.00011 0.00067 -0.00106 -0.00040 1.91586 A6 1.96275 0.00033 0.00158 0.00213 0.00370 1.96645 A7 1.91216 -0.00003 0.00014 0.00040 0.00053 1.91269 A8 1.88735 -0.00004 0.00064 -0.00017 0.00047 1.88782 A9 1.96275 0.00033 0.00158 0.00213 0.00370 1.96645 A10 1.86502 -0.00007 -0.00267 -0.00135 -0.00403 1.86100 A11 1.91626 -0.00011 0.00067 -0.00106 -0.00040 1.91586 A12 1.91755 -0.00010 -0.00057 -0.00011 -0.00069 1.91687 A13 2.01886 0.00009 0.00238 -0.00065 0.00173 2.02059 A14 2.18559 0.00016 0.00009 0.00110 0.00119 2.18678 A15 2.07861 -0.00024 -0.00245 -0.00044 -0.00289 2.07572 A16 2.01886 0.00009 0.00238 -0.00065 0.00173 2.02059 A17 2.18559 0.00016 0.00009 0.00110 0.00119 2.18678 A18 2.07861 -0.00024 -0.00245 -0.00044 -0.00289 2.07572 A19 2.12321 -0.00002 -0.00081 0.00038 -0.00043 2.12278 A20 2.12796 -0.00006 -0.00057 -0.00019 -0.00076 2.12720 A21 2.03199 0.00008 0.00137 -0.00018 0.00119 2.03319 A22 2.12321 -0.00002 -0.00081 0.00038 -0.00043 2.12278 A23 2.12796 -0.00006 -0.00057 -0.00019 -0.00076 2.12720 A24 2.03199 0.00008 0.00137 -0.00018 0.00119 2.03319 D1 1.11495 0.00011 0.00275 0.00149 0.00424 1.11920 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.02118 0.00006 0.00072 0.00111 0.00183 -1.01935 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.11495 -0.00011 -0.00275 -0.00149 -0.00424 -1.11920 D6 1.00546 -0.00006 -0.00202 -0.00038 -0.00241 1.00305 D7 -1.00546 0.00006 0.00202 0.00038 0.00241 -1.00305 D8 1.02118 -0.00006 -0.00072 -0.00111 -0.00183 1.01935 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.01006 -0.00017 -0.00878 -0.01364 -0.02241 -1.03247 D11 2.14913 -0.00019 -0.01047 -0.01387 -0.02435 2.12479 D12 -3.05633 0.00003 -0.00559 -0.01129 -0.01688 -3.07321 D13 0.10286 0.00002 -0.00728 -0.01153 -0.01882 0.08404 D14 1.09304 -0.00007 -0.00732 -0.01251 -0.01983 1.07321 D15 -2.03096 -0.00009 -0.00901 -0.01275 -0.02176 -2.05272 D16 -1.09304 0.00007 0.00732 0.01251 0.01983 -1.07321 D17 2.03096 0.00009 0.00901 0.01275 0.02176 2.05272 D18 3.05633 -0.00003 0.00559 0.01129 0.01688 3.07321 D19 -0.10286 -0.00002 0.00728 0.01153 0.01882 -0.08404 D20 1.01006 0.00017 0.00878 0.01364 0.02241 1.03247 D21 -2.14913 0.00019 0.01047 0.01387 0.02435 -2.12479 D22 -0.01913 0.00007 0.00164 0.00236 0.00399 -0.01514 D23 3.12887 0.00004 0.00305 -0.00008 0.00296 3.13184 D24 3.14061 0.00005 -0.00016 0.00212 0.00196 -3.14061 D25 0.00543 0.00002 0.00125 -0.00032 0.00093 0.00636 D26 0.01913 -0.00007 -0.00164 -0.00236 -0.00399 0.01514 D27 -3.12887 -0.00004 -0.00305 0.00008 -0.00296 -3.13184 D28 -3.14061 -0.00005 0.00016 -0.00212 -0.00196 3.14061 D29 -0.00543 -0.00002 -0.00125 0.00032 -0.00093 -0.00636 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.031696 0.001800 NO RMS Displacement 0.011555 0.001200 NO Predicted change in Energy=-1.682084D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557556 -0.175178 0.507839 2 1 0 0.236768 0.169621 1.501652 3 1 0 0.666186 -1.265896 0.573619 4 6 0 -0.557556 0.175178 -0.507839 5 1 0 -0.666186 1.265896 -0.573619 6 1 0 -0.236768 -0.169621 -1.501652 7 6 0 1.879916 0.447265 0.154292 8 1 0 1.899088 1.538713 0.128421 9 6 0 -1.879916 -0.447265 -0.154292 10 1 0 -1.899088 -1.538713 -0.128421 11 6 0 -2.993965 0.224545 0.138241 12 1 0 -3.024019 1.312608 0.126862 13 1 0 -3.919722 -0.283354 0.395386 14 6 0 2.993965 -0.224545 -0.138241 15 1 0 3.024019 -1.312608 -0.126862 16 1 0 3.919722 0.283354 -0.395386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099753 0.000000 3 H 1.098086 1.762485 0.000000 4 C 1.548491 2.160794 2.178024 0.000000 5 H 2.178024 2.514735 3.082424 1.098086 0.000000 6 H 2.160794 3.059273 2.514735 1.099753 1.762485 7 C 1.503684 2.142988 2.141003 2.540417 2.771759 8 H 2.209319 2.554111 3.095816 2.880825 2.673560 9 C 2.540417 2.757362 2.771759 1.503684 2.141003 10 H 2.880825 3.183932 2.673560 2.209319 3.095816 11 C 3.593004 3.507070 3.975887 2.521100 2.647586 12 H 3.896964 3.718762 4.523924 2.789271 2.460128 13 H 4.479996 4.324976 4.693369 3.511443 3.731574 14 C 2.521100 3.232144 2.647586 3.593004 3.975887 15 H 2.789271 3.552158 2.460128 3.896964 4.523924 16 H 3.511443 4.144375 3.731574 4.479996 4.693369 6 7 8 9 10 6 H 0.000000 7 C 2.757362 0.000000 8 H 3.183932 1.091923 0.000000 9 C 2.142988 3.877079 4.278423 0.000000 10 H 2.554111 4.278423 4.895167 1.091923 0.000000 11 C 3.232144 4.878993 5.066468 1.333420 2.092593 12 H 3.552158 4.979774 4.928297 2.117822 3.075820 13 H 4.144375 5.850447 6.103258 2.118921 2.435829 14 C 3.507070 1.333420 2.092593 4.878993 5.066468 15 H 3.718762 2.117822 3.075820 4.979774 4.928297 16 H 4.324976 2.118921 2.435829 5.850447 6.103258 11 12 13 14 15 11 C 0.000000 12 H 1.088537 0.000000 13 H 1.086790 1.849725 0.000000 14 C 6.011109 6.216852 6.934500 0.000000 15 H 6.216852 6.598098 7.039009 1.088537 0.000000 16 H 6.934500 7.039009 7.899581 1.086790 1.849725 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557556 -0.175178 0.507839 2 1 0 0.236768 0.169621 1.501652 3 1 0 0.666186 -1.265896 0.573619 4 6 0 -0.557556 0.175178 -0.507839 5 1 0 -0.666186 1.265896 -0.573619 6 1 0 -0.236768 -0.169621 -1.501652 7 6 0 1.879916 0.447265 0.154292 8 1 0 1.899088 1.538713 0.128421 9 6 0 -1.879916 -0.447265 -0.154292 10 1 0 -1.899088 -1.538713 -0.128421 11 6 0 -2.993965 0.224545 0.138241 12 1 0 -3.024019 1.312608 0.126862 13 1 0 -3.919722 -0.283354 0.395386 14 6 0 2.993965 -0.224545 -0.138241 15 1 0 3.024019 -1.312608 -0.126862 16 1 0 3.919722 0.283354 -0.395386 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1767090 1.3373617 1.3176430 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5455485953 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Identifying Isomers-CR\anti2_optimisation6-31g(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000167 -0.000101 0.000181 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611706239 A.U. after 9 cycles NFock= 9 Conv=0.43D-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 -0.000326059 -0.000224196 0.000254809 2 1 0.000067006 0.000000566 -0.000047471 3 1 0.000022253 0.000068161 -0.000079523 4 6 0.000326059 0.000224196 -0.000254809 5 1 -0.000022253 -0.000068161 0.000079523 6 1 -0.000067006 -0.000000566 0.000047471 7 6 0.000193813 0.000250367 -0.000145885 8 1 -0.000114494 -0.000030418 -0.000018767 9 6 -0.000193813 -0.000250367 0.000145885 10 1 0.000114494 0.000030418 0.000018767 11 6 -0.000032197 0.000151612 -0.000066436 12 1 -0.000048945 -0.000003311 0.000031955 13 1 -0.000037220 -0.000000487 -0.000017144 14 6 0.000032197 -0.000151612 0.000066436 15 1 0.000048945 0.000003311 -0.000031955 16 1 0.000037220 0.000000487 0.000017144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326059 RMS 0.000130571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230174 RMS 0.000063946 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.97D-05 DEPred=-1.68D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.37D-02 DXNew= 5.6765D-01 2.2112D-01 Trust test= 1.17D+00 RLast= 7.37D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00323 0.00648 0.01693 0.01704 Eigenvalues --- 0.03127 0.03198 0.03198 0.03223 0.04028 Eigenvalues --- 0.04031 0.05393 0.05422 0.09194 0.09334 Eigenvalues --- 0.12841 0.12907 0.15938 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16880 0.21795 0.21943 Eigenvalues --- 0.22000 0.22037 0.27212 0.31460 0.33663 Eigenvalues --- 0.35277 0.35331 0.35424 0.35804 0.36369 Eigenvalues --- 0.36526 0.36649 0.36755 0.36806 0.37470 Eigenvalues --- 0.62905 0.69592 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.94274983D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35660 -0.47941 0.12281 Iteration 1 RMS(Cart)= 0.00600129 RMS(Int)= 0.00001204 Iteration 2 RMS(Cart)= 0.00001778 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 ClnCor: largest displacement from symmetrization is 1.66D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07823 -0.00006 0.00011 -0.00003 0.00008 2.07831 R2 2.07508 -0.00007 -0.00004 0.00000 -0.00004 2.07504 R3 2.92622 0.00000 -0.00042 -0.00035 -0.00077 2.92545 R4 2.84155 0.00023 -0.00014 0.00037 0.00022 2.84178 R5 2.07508 -0.00007 -0.00004 0.00000 -0.00004 2.07504 R6 2.07823 -0.00006 0.00011 -0.00003 0.00008 2.07831 R7 2.84155 0.00023 -0.00014 0.00037 0.00022 2.84178 R8 2.06344 -0.00003 -0.00012 0.00008 -0.00004 2.06340 R9 2.51980 0.00016 0.00017 -0.00004 0.00013 2.51993 R10 2.06344 -0.00003 -0.00012 0.00008 -0.00004 2.06340 R11 2.51980 0.00016 0.00017 -0.00004 0.00013 2.51993 R12 2.05704 0.00000 -0.00016 0.00011 -0.00005 2.05699 R13 2.05373 0.00003 -0.00019 0.00018 -0.00002 2.05372 R14 2.05704 0.00000 -0.00016 0.00011 -0.00005 2.05699 R15 2.05373 0.00003 -0.00019 0.00018 -0.00002 2.05372 A1 1.86100 0.00002 -0.00079 0.00068 -0.00011 1.86088 A2 1.88782 0.00003 0.00001 0.00040 0.00041 1.88823 A3 1.91687 -0.00001 -0.00011 -0.00045 -0.00056 1.91631 A4 1.91269 0.00002 0.00016 0.00012 0.00028 1.91297 A5 1.91586 -0.00001 -0.00030 0.00009 -0.00021 1.91565 A6 1.96645 -0.00004 0.00094 -0.00076 0.00018 1.96663 A7 1.91269 0.00002 0.00016 0.00012 0.00028 1.91297 A8 1.88782 0.00003 0.00001 0.00040 0.00041 1.88823 A9 1.96645 -0.00004 0.00094 -0.00076 0.00018 1.96663 A10 1.86100 0.00002 -0.00079 0.00068 -0.00011 1.86088 A11 1.91586 -0.00001 -0.00030 0.00009 -0.00021 1.91565 A12 1.91687 -0.00001 -0.00011 -0.00045 -0.00056 1.91631 A13 2.02059 -0.00011 0.00004 -0.00035 -0.00031 2.02028 A14 2.18678 0.00000 0.00040 -0.00028 0.00012 2.18690 A15 2.07572 0.00011 -0.00044 0.00066 0.00022 2.07593 A16 2.02059 -0.00011 0.00004 -0.00035 -0.00031 2.02028 A17 2.18678 0.00000 0.00040 -0.00028 0.00012 2.18690 A18 2.07572 0.00011 -0.00044 0.00066 0.00022 2.07593 A19 2.12278 0.00007 0.00004 0.00032 0.00036 2.12314 A20 2.12720 -0.00002 -0.00013 -0.00018 -0.00031 2.12689 A21 2.03319 -0.00005 0.00010 -0.00015 -0.00005 2.03314 A22 2.12278 0.00007 0.00004 0.00032 0.00036 2.12314 A23 2.12720 -0.00002 -0.00013 -0.00018 -0.00031 2.12689 A24 2.03319 -0.00005 0.00010 -0.00015 -0.00005 2.03314 D1 1.11920 -0.00005 0.00085 -0.00110 -0.00025 1.11895 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.01935 -0.00003 0.00048 -0.00078 -0.00030 -1.01965 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.11920 0.00005 -0.00085 0.00110 0.00025 -1.11895 D6 1.00305 0.00002 -0.00037 0.00032 -0.00005 1.00299 D7 -1.00305 -0.00002 0.00037 -0.00032 0.00005 -1.00299 D8 1.01935 0.00003 -0.00048 0.00078 0.00030 1.01965 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.03247 -0.00002 -0.00588 -0.00396 -0.00984 -1.04231 D11 2.12479 -0.00004 -0.00616 -0.00590 -0.01206 2.11273 D12 -3.07321 -0.00003 -0.00467 -0.00458 -0.00925 -3.08246 D13 0.08404 -0.00005 -0.00496 -0.00651 -0.01147 0.07257 D14 1.07321 -0.00002 -0.00531 -0.00427 -0.00958 1.06363 D15 -2.05272 -0.00005 -0.00559 -0.00621 -0.01180 -2.06452 D16 -1.07321 0.00002 0.00531 0.00427 0.00958 -1.06363 D17 2.05272 0.00005 0.00559 0.00621 0.01180 2.06452 D18 3.07321 0.00003 0.00467 0.00458 0.00925 3.08246 D19 -0.08404 0.00005 0.00496 0.00651 0.01147 -0.07257 D20 1.03247 0.00002 0.00588 0.00396 0.00984 1.04231 D21 -2.12479 0.00004 0.00616 0.00590 0.01206 -2.11273 D22 -0.01514 0.00003 0.00103 0.00113 0.00216 -0.01298 D23 3.13184 0.00003 0.00032 0.00231 0.00264 3.13448 D24 -3.14061 0.00000 0.00074 -0.00086 -0.00012 -3.14073 D25 0.00636 0.00001 0.00003 0.00033 0.00036 0.00672 D26 0.01514 -0.00003 -0.00103 -0.00113 -0.00216 0.01298 D27 -3.13184 -0.00003 -0.00032 -0.00231 -0.00264 -3.13448 D28 3.14061 0.00000 -0.00074 0.00086 0.00012 3.14073 D29 -0.00636 -0.00001 -0.00003 -0.00033 -0.00036 -0.00672 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.015846 0.001800 NO RMS Displacement 0.006000 0.001200 NO Predicted change in Energy=-2.401774D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558970 -0.177536 0.505148 2 1 0 0.242025 0.163214 1.501631 3 1 0 0.667572 -1.268515 0.566105 4 6 0 -0.558970 0.177536 -0.505148 5 1 0 -0.667572 1.268515 -0.566105 6 1 0 -0.242025 -0.163214 -1.501631 7 6 0 1.880644 0.445873 0.150234 8 1 0 1.897573 1.537226 0.120036 9 6 0 -1.880644 -0.445873 -0.150234 10 1 0 -1.897573 -1.537226 -0.120036 11 6 0 -2.996898 0.225008 0.136277 12 1 0 -3.029409 1.312920 0.120371 13 1 0 -3.922363 -0.283926 0.392390 14 6 0 2.996898 -0.225008 -0.136277 15 1 0 3.029409 -1.312920 -0.120371 16 1 0 3.922363 0.283926 -0.392390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099792 0.000000 3 H 1.098064 1.762427 0.000000 4 C 1.548084 2.160777 2.177855 0.000000 5 H 2.177855 2.514874 3.082375 1.098064 0.000000 6 H 2.160777 3.059484 2.514874 1.099792 1.762427 7 C 1.503803 2.142718 2.140939 2.540324 2.771874 8 H 2.209203 2.556864 3.095814 2.876493 2.668888 9 C 2.540324 2.757783 2.771874 1.503803 2.140939 10 H 2.876493 3.177920 2.668888 2.209203 3.095814 11 C 3.597541 3.515484 3.980415 2.521343 2.647264 12 H 3.904610 3.732557 4.531021 2.789882 2.459979 13 H 4.484014 4.332721 4.697563 3.511543 3.731280 14 C 2.521343 3.228434 2.647264 3.597541 3.980415 15 H 2.789882 3.546741 2.459979 3.904610 4.531021 16 H 3.511543 4.140866 3.731280 4.484014 4.697563 6 7 8 9 10 6 H 0.000000 7 C 2.757783 0.000000 8 H 3.177920 1.091902 0.000000 9 C 2.142718 3.877212 4.275587 0.000000 10 H 2.556864 4.275587 4.890094 1.091902 0.000000 11 C 3.228434 4.882559 5.067348 1.333490 2.092769 12 H 3.546741 4.986109 4.932085 2.118075 3.076066 13 H 4.140866 5.853728 6.104295 2.118793 2.435799 14 C 3.515484 1.333490 2.092769 4.882559 5.067348 15 H 3.732557 2.118075 3.076066 4.986109 4.932085 16 H 4.332721 2.118793 2.435799 5.853728 6.104295 11 12 13 14 15 11 C 0.000000 12 H 1.088513 0.000000 13 H 1.086781 1.849669 0.000000 14 C 6.016842 6.224746 6.939678 0.000000 15 H 6.224746 6.607743 7.046197 1.088513 0.000000 16 H 6.939678 7.046197 7.904306 1.086781 1.849669 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558970 -0.177536 0.505148 2 1 0 0.242025 0.163214 1.501631 3 1 0 0.667572 -1.268515 0.566105 4 6 0 -0.558970 0.177536 -0.505148 5 1 0 -0.667572 1.268515 -0.566105 6 1 0 -0.242025 -0.163214 -1.501631 7 6 0 1.880644 0.445873 0.150234 8 1 0 1.897573 1.537226 0.120036 9 6 0 -1.880644 -0.445873 -0.150234 10 1 0 -1.897573 -1.537226 -0.120036 11 6 0 -2.996898 0.225008 0.136277 12 1 0 -3.029409 1.312920 0.120371 13 1 0 -3.922363 -0.283926 0.392390 14 6 0 2.996898 -0.225008 -0.136277 15 1 0 3.029409 -1.312920 -0.120371 16 1 0 3.922363 0.283926 -0.392390 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2494261 1.3356558 1.3154599 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5126914899 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Identifying Isomers-CR\anti2_optimisation6-31g(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000093 -0.000084 0.000105 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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(RB3LYP) = -234.611709818 A.U. after 8 cycles NFock= 8 Conv=0.49D-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 -0.000179212 -0.000183073 0.000217608 2 1 0.000033538 0.000017252 -0.000053009 3 1 0.000015883 0.000051523 -0.000055731 4 6 0.000179212 0.000183073 -0.000217608 5 1 -0.000015883 -0.000051523 0.000055731 6 1 -0.000033538 -0.000017252 0.000053009 7 6 0.000224432 0.000128849 -0.000049235 8 1 -0.000080571 -0.000015038 -0.000009788 9 6 -0.000224432 -0.000128849 0.000049235 10 1 0.000080571 0.000015038 0.000009788 11 6 0.000029450 0.000045235 -0.000062165 12 1 -0.000024300 0.000003412 0.000021690 13 1 -0.000041288 0.000005728 0.000026455 14 6 -0.000029450 -0.000045235 0.000062165 15 1 0.000024300 -0.000003412 -0.000021690 16 1 0.000041288 -0.000005728 -0.000026455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224432 RMS 0.000093481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193301 RMS 0.000045640 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.58D-06 DEPred=-2.40D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 5.6765D-01 1.1255D-01 Trust test= 1.49D+00 RLast= 3.75D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00231 0.00648 0.01704 0.01751 Eigenvalues --- 0.03141 0.03198 0.03198 0.03300 0.04026 Eigenvalues --- 0.04028 0.05319 0.05392 0.09197 0.09337 Eigenvalues --- 0.12843 0.12903 0.15967 0.15999 0.16000 Eigenvalues --- 0.16000 0.16025 0.16144 0.21761 0.21943 Eigenvalues --- 0.22000 0.22063 0.27541 0.31460 0.32430 Eigenvalues --- 0.35102 0.35331 0.35424 0.35448 0.36369 Eigenvalues --- 0.36417 0.36649 0.36706 0.36806 0.37783 Eigenvalues --- 0.62905 0.68537 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.15463432D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48428 -0.43196 -0.16025 0.10793 Iteration 1 RMS(Cart)= 0.00293306 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000077 ClnCor: largest displacement from symmetrization is 1.52D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07831 -0.00005 -0.00014 -0.00001 -0.00015 2.07816 R2 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R3 2.92545 0.00009 0.00006 0.00009 0.00015 2.92560 R4 2.84178 0.00019 0.00061 0.00013 0.00074 2.84251 R5 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R6 2.07831 -0.00005 -0.00014 -0.00001 -0.00015 2.07816 R7 2.84178 0.00019 0.00061 0.00013 0.00074 2.84251 R8 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R9 2.51993 0.00005 0.00030 -0.00027 0.00003 2.51996 R10 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R11 2.51993 0.00005 0.00030 -0.00027 0.00003 2.51996 R12 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R13 2.05372 0.00004 0.00004 0.00008 0.00011 2.05383 R14 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R15 2.05372 0.00004 0.00004 0.00008 0.00011 2.05383 A1 1.86088 0.00002 0.00030 0.00025 0.00055 1.86143 A2 1.88823 0.00000 0.00009 0.00007 0.00016 1.88839 A3 1.91631 -0.00001 -0.00019 -0.00023 -0.00042 1.91589 A4 1.91297 0.00000 0.00013 -0.00003 0.00010 1.91307 A5 1.91565 -0.00001 -0.00026 0.00006 -0.00020 1.91545 A6 1.96663 -0.00001 -0.00005 -0.00010 -0.00015 1.96648 A7 1.91297 0.00000 0.00013 -0.00003 0.00010 1.91307 A8 1.88823 0.00000 0.00009 0.00007 0.00016 1.88839 A9 1.96663 -0.00001 -0.00005 -0.00010 -0.00015 1.96648 A10 1.86088 0.00002 0.00030 0.00025 0.00055 1.86143 A11 1.91565 -0.00001 -0.00026 0.00006 -0.00020 1.91545 A12 1.91631 -0.00001 -0.00019 -0.00023 -0.00042 1.91589 A13 2.02028 -0.00008 -0.00056 -0.00004 -0.00060 2.01968 A14 2.18690 0.00000 0.00010 -0.00010 0.00000 2.18689 A15 2.07593 0.00008 0.00047 0.00013 0.00060 2.07654 A16 2.02028 -0.00008 -0.00056 -0.00004 -0.00060 2.01968 A17 2.18690 0.00000 0.00010 -0.00010 0.00000 2.18689 A18 2.07593 0.00008 0.00047 0.00013 0.00060 2.07654 A19 2.12314 0.00002 0.00032 -0.00012 0.00021 2.12335 A20 2.12689 0.00002 -0.00007 0.00013 0.00006 2.12695 A21 2.03314 -0.00004 -0.00025 -0.00001 -0.00026 2.03288 A22 2.12314 0.00002 0.00032 -0.00012 0.00021 2.12335 A23 2.12689 0.00002 -0.00007 0.00013 0.00006 2.12695 A24 2.03314 -0.00004 -0.00025 -0.00001 -0.00026 2.03288 D1 1.11895 -0.00003 -0.00048 -0.00032 -0.00080 1.11815 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.01965 -0.00002 -0.00020 -0.00031 -0.00051 -1.02016 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.11895 0.00003 0.00048 0.00032 0.00080 -1.11815 D6 1.00299 0.00002 0.00028 0.00001 0.00028 1.00328 D7 -1.00299 -0.00002 -0.00028 -0.00001 -0.00028 -1.00328 D8 1.01965 0.00002 0.00020 0.00031 0.00051 1.02016 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.04231 -0.00001 -0.00408 -0.00124 -0.00532 -1.04763 D11 2.11273 0.00000 -0.00490 -0.00035 -0.00525 2.10748 D12 -3.08246 -0.00003 -0.00418 -0.00144 -0.00562 -3.08809 D13 0.07257 -0.00002 -0.00500 -0.00055 -0.00555 0.06702 D14 1.06363 -0.00002 -0.00413 -0.00138 -0.00551 1.05812 D15 -2.06452 -0.00001 -0.00495 -0.00049 -0.00543 -2.06995 D16 -1.06363 0.00002 0.00413 0.00138 0.00551 -1.05812 D17 2.06452 0.00001 0.00495 0.00049 0.00543 2.06995 D18 3.08246 0.00003 0.00418 0.00144 0.00562 3.08809 D19 -0.07257 0.00002 0.00500 0.00055 0.00555 -0.06702 D20 1.04231 0.00001 0.00408 0.00124 0.00532 1.04763 D21 -2.11273 0.00000 0.00490 0.00035 0.00525 -2.10748 D22 -0.01298 0.00001 0.00091 -0.00017 0.00073 -0.01225 D23 3.13448 -0.00002 0.00079 -0.00098 -0.00019 3.13428 D24 -3.14073 0.00002 0.00008 0.00074 0.00082 -3.13992 D25 0.00672 -0.00001 -0.00004 -0.00007 -0.00011 0.00661 D26 0.01298 -0.00001 -0.00091 0.00017 -0.00073 0.01225 D27 -3.13448 0.00002 -0.00079 0.00098 0.00019 -3.13428 D28 3.14073 -0.00002 -0.00008 -0.00074 -0.00082 3.13992 D29 -0.00672 0.00001 0.00004 0.00007 0.00011 -0.00661 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.007741 0.001800 NO RMS Displacement 0.002933 0.001200 NO Predicted change in Energy=-7.172952D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559543 -0.178873 0.504100 2 1 0 0.244290 0.160072 1.501649 3 1 0 0.668160 -1.269908 0.562278 4 6 0 -0.559543 0.178873 -0.504100 5 1 0 -0.668160 1.269908 -0.562278 6 1 0 -0.244290 -0.160072 -1.501649 7 6 0 1.881231 0.445212 0.148773 8 1 0 1.896375 1.536483 0.115940 9 6 0 -1.881231 -0.445212 -0.148773 10 1 0 -1.896375 -1.536483 -0.115940 11 6 0 -2.998477 0.225208 0.135002 12 1 0 -3.032167 1.313045 0.117043 13 1 0 -3.923679 -0.284031 0.391712 14 6 0 2.998477 -0.225208 -0.135002 15 1 0 3.032167 -1.313045 -0.117043 16 1 0 3.923679 0.284031 -0.391712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099715 0.000000 3 H 1.097971 1.762648 0.000000 4 C 1.548161 2.160909 2.177930 0.000000 5 H 2.177930 2.514775 3.082375 1.097971 0.000000 6 H 2.160909 3.059575 2.514775 1.099715 1.762648 7 C 1.504194 2.142698 2.141066 2.540582 2.772203 8 H 2.209125 2.558141 3.095733 2.873863 2.666061 9 C 2.540582 2.758278 2.772203 1.504194 2.141066 10 H 2.873863 3.174483 2.666061 2.209125 3.095733 11 C 3.599864 3.519589 3.982733 2.521705 2.647258 12 H 3.908454 3.739205 4.534567 2.790347 2.460055 13 H 4.485863 4.336029 4.699578 3.512004 3.731384 14 C 2.521705 3.226858 2.647258 3.599864 3.982733 15 H 2.790347 3.544362 2.460055 3.908454 4.534567 16 H 3.512004 4.139818 3.731384 4.485863 4.699578 6 7 8 9 10 6 H 0.000000 7 C 2.758278 0.000000 8 H 3.174483 1.091869 0.000000 9 C 2.142698 3.877823 4.274049 0.000000 10 H 2.558141 4.274049 4.886906 1.091869 0.000000 11 C 3.226858 4.884685 5.067483 1.333503 2.093121 12 H 3.544362 4.989551 4.933605 2.118202 3.076380 13 H 4.139818 5.855578 6.104372 2.118891 2.436454 14 C 3.519589 1.333503 2.093121 4.884685 5.067483 15 H 3.739205 2.118202 3.076380 4.989551 4.933605 16 H 4.336029 2.118891 2.436454 5.855578 6.104372 11 12 13 14 15 11 C 0.000000 12 H 1.088507 0.000000 13 H 1.086841 1.849564 0.000000 14 C 6.019904 6.228838 6.942416 0.000000 15 H 6.228838 6.612662 7.049929 1.088507 0.000000 16 H 6.942416 7.049929 7.906800 1.086841 1.849564 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559543 -0.178873 0.504100 2 1 0 0.244290 0.160072 1.501649 3 1 0 0.668160 -1.269908 0.562278 4 6 0 -0.559543 0.178873 -0.504100 5 1 0 -0.668160 1.269908 -0.562278 6 1 0 -0.244290 -0.160072 -1.501649 7 6 0 1.881231 0.445212 0.148773 8 1 0 1.896375 1.536483 0.115940 9 6 0 -1.881231 -0.445212 -0.148773 10 1 0 -1.896375 -1.536483 -0.115940 11 6 0 -2.998477 0.225208 0.135002 12 1 0 -3.032167 1.313045 0.117043 13 1 0 -3.923679 -0.284031 0.391712 14 6 0 2.998477 -0.225208 -0.135002 15 1 0 3.032167 -1.313045 -0.117043 16 1 0 3.923679 0.284031 -0.391712 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2792277 1.3346641 1.3142554 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4827644588 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Identifying Isomers-CR\anti2_optimisation6-31g(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000007 0.000053 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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(RB3LYP) = -234.611710627 A.U. after 7 cycles NFock= 7 Conv=0.76D-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 -0.000012981 -0.000013184 0.000033827 2 1 -0.000006835 -0.000000082 -0.000002606 3 1 0.000002202 0.000005267 -0.000006170 4 6 0.000012981 0.000013184 -0.000033827 5 1 -0.000002202 -0.000005267 0.000006170 6 1 0.000006835 0.000000082 0.000002606 7 6 0.000019380 -0.000005682 -0.000029623 8 1 -0.000008186 0.000002977 0.000010369 9 6 -0.000019380 0.000005682 0.000029623 10 1 0.000008186 -0.000002977 -0.000010369 11 6 0.000013952 -0.000014687 0.000008775 12 1 -0.000002801 0.000004247 -0.000004872 13 1 -0.000008520 0.000006089 -0.000004424 14 6 -0.000013952 0.000014687 -0.000008775 15 1 0.000002801 -0.000004247 0.000004872 16 1 0.000008520 -0.000006089 0.000004424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033827 RMS 0.000012493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014749 RMS 0.000006215 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.08D-07 DEPred=-7.17D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.91D-02 DXMaxT set to 3.38D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00235 0.00648 0.01705 0.01766 Eigenvalues --- 0.03141 0.03198 0.03198 0.03344 0.04028 Eigenvalues --- 0.04033 0.04847 0.05392 0.09220 0.09336 Eigenvalues --- 0.12841 0.12929 0.14613 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16097 0.21604 0.21944 Eigenvalues --- 0.22000 0.22049 0.27280 0.30132 0.31460 Eigenvalues --- 0.35054 0.35331 0.35415 0.35424 0.36369 Eigenvalues --- 0.36425 0.36649 0.36709 0.36806 0.37858 Eigenvalues --- 0.62905 0.68106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.09353459D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90118 0.19915 -0.13207 0.02791 0.00384 Iteration 1 RMS(Cart)= 0.00008069 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 6.63D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07816 0.00000 -0.00002 0.00001 -0.00001 2.07815 R2 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07484 R3 2.92560 0.00000 0.00003 0.00000 0.00003 2.92563 R4 2.84251 0.00001 0.00005 0.00002 0.00007 2.84258 R5 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07484 R6 2.07816 0.00000 -0.00002 0.00001 -0.00001 2.07815 R7 2.84251 0.00001 0.00005 0.00002 0.00007 2.84258 R8 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R9 2.51996 0.00000 0.00003 -0.00004 -0.00001 2.51995 R10 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R11 2.51996 0.00000 0.00003 -0.00004 -0.00001 2.51995 R12 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R13 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 R14 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R15 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 A1 1.86143 0.00000 0.00008 0.00000 0.00008 1.86151 A2 1.88839 0.00000 0.00001 -0.00002 -0.00002 1.88838 A3 1.91589 0.00001 0.00001 0.00007 0.00008 1.91598 A4 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91306 A5 1.91545 0.00000 0.00001 -0.00003 -0.00003 1.91542 A6 1.96648 -0.00001 -0.00010 0.00000 -0.00009 1.96638 A7 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91306 A8 1.88839 0.00000 0.00001 -0.00002 -0.00002 1.88838 A9 1.96648 -0.00001 -0.00010 0.00000 -0.00009 1.96638 A10 1.86143 0.00000 0.00008 0.00000 0.00008 1.86151 A11 1.91545 0.00000 0.00001 -0.00003 -0.00003 1.91542 A12 1.91589 0.00001 0.00001 0.00007 0.00008 1.91598 A13 2.01968 -0.00001 -0.00004 -0.00003 -0.00008 2.01960 A14 2.18689 0.00000 -0.00003 0.00002 -0.00001 2.18688 A15 2.07654 0.00001 0.00007 0.00002 0.00009 2.07663 A16 2.01968 -0.00001 -0.00004 -0.00003 -0.00008 2.01960 A17 2.18689 0.00000 -0.00003 0.00002 -0.00001 2.18688 A18 2.07654 0.00001 0.00007 0.00002 0.00009 2.07663 A19 2.12335 0.00000 0.00004 -0.00006 -0.00003 2.12332 A20 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 A21 2.03288 -0.00001 -0.00003 -0.00002 -0.00005 2.03282 A22 2.12335 0.00000 0.00004 -0.00006 -0.00003 2.12332 A23 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 A24 2.03288 -0.00001 -0.00003 -0.00002 -0.00005 2.03282 D1 1.11815 0.00000 -0.00010 0.00002 -0.00008 1.11807 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.02016 0.00000 -0.00004 0.00008 0.00003 -1.02013 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.11815 0.00000 0.00010 -0.00002 0.00008 -1.11807 D6 1.00328 0.00001 0.00006 0.00005 0.00011 1.00339 D7 -1.00328 -0.00001 -0.00006 -0.00005 -0.00011 -1.00339 D8 1.02016 0.00000 0.00004 -0.00008 -0.00003 1.02013 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.04763 0.00001 0.00032 -0.00002 0.00030 -1.04733 D11 2.10748 0.00000 0.00016 -0.00006 0.00010 2.10758 D12 -3.08809 0.00000 0.00020 -0.00004 0.00017 -3.08792 D13 0.06702 -0.00001 0.00005 -0.00008 -0.00003 0.06699 D14 1.05812 0.00000 0.00027 0.00000 0.00027 1.05839 D15 -2.06995 0.00000 0.00011 -0.00004 0.00007 -2.06988 D16 -1.05812 0.00000 -0.00027 0.00000 -0.00027 -1.05839 D17 2.06995 0.00000 -0.00011 0.00004 -0.00007 2.06988 D18 3.08809 0.00000 -0.00020 0.00004 -0.00017 3.08792 D19 -0.06702 0.00001 -0.00005 0.00008 0.00003 -0.06699 D20 1.04763 -0.00001 -0.00032 0.00002 -0.00030 1.04733 D21 -2.10748 0.00000 -0.00016 0.00006 -0.00010 -2.10758 D22 -0.01225 0.00000 0.00000 -0.00005 -0.00004 -0.01229 D23 3.13428 0.00001 0.00017 0.00004 0.00021 3.13449 D24 -3.13992 -0.00001 -0.00015 -0.00010 -0.00025 -3.14017 D25 0.00661 0.00000 0.00001 -0.00001 0.00000 0.00661 D26 0.01225 0.00000 0.00000 0.00005 0.00004 0.01229 D27 -3.13428 -0.00001 -0.00017 -0.00004 -0.00021 -3.13449 D28 3.13992 0.00001 0.00015 0.00010 0.00025 3.14017 D29 -0.00661 0.00000 -0.00001 0.00001 0.00000 -0.00661 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000229 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-1.502677D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0997 -DE/DX = 0.0 ! ! R2 R(1,3) 1.098 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5482 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5042 -DE/DX = 0.0 ! ! R5 R(4,5) 1.098 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0997 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5042 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0919 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3335 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0919 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3335 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0885 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0868 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.6521 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.197 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.7727 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.611 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.7472 -DE/DX = 0.0 ! ! A6 A(4,1,7) 112.6708 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.611 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.197 -DE/DX = 0.0 ! ! A9 A(1,4,9) 112.6708 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.6521 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.7472 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.7727 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.7191 -DE/DX = 0.0 ! ! A14 A(1,7,14) 125.2997 -DE/DX = 0.0 ! ! A15 A(8,7,14) 118.9768 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.7191 -DE/DX = 0.0 ! ! A17 A(4,9,11) 125.2997 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.9768 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.659 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8653 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.4752 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.659 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.8653 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4752 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 64.0654 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -58.4509 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -64.0654 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 57.4837 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -57.4837 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 58.4509 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -60.0245 -DE/DX = 0.0 ! ! D11 D(2,1,7,14) 120.75 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -176.9343 -DE/DX = 0.0 ! ! D13 D(3,1,7,14) 3.8402 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 60.6259 -DE/DX = 0.0 ! ! D15 D(4,1,7,14) -118.5996 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) -60.6259 -DE/DX = 0.0 ! ! D17 D(1,4,9,11) 118.5996 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) 176.9343 -DE/DX = 0.0 ! ! D19 D(5,4,9,11) -3.8402 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) 60.0245 -DE/DX = 0.0 ! ! D21 D(6,4,9,11) -120.75 -DE/DX = 0.0 ! ! D22 D(1,7,14,15) -0.7016 -DE/DX = 0.0 ! ! D23 D(1,7,14,16) 179.5813 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) -179.904 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) 0.3789 -DE/DX = 0.0 ! ! D26 D(4,9,11,12) 0.7016 -DE/DX = 0.0 ! ! D27 D(4,9,11,13) -179.5813 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 179.904 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -0.3789 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559543 -0.178873 0.504100 2 1 0 0.244290 0.160072 1.501649 3 1 0 0.668160 -1.269908 0.562278 4 6 0 -0.559543 0.178873 -0.504100 5 1 0 -0.668160 1.269908 -0.562278 6 1 0 -0.244290 -0.160072 -1.501649 7 6 0 1.881231 0.445212 0.148773 8 1 0 1.896375 1.536483 0.115940 9 6 0 -1.881231 -0.445212 -0.148773 10 1 0 -1.896375 -1.536483 -0.115940 11 6 0 -2.998477 0.225208 0.135002 12 1 0 -3.032167 1.313045 0.117043 13 1 0 -3.923679 -0.284031 0.391712 14 6 0 2.998477 -0.225208 -0.135002 15 1 0 3.032167 -1.313045 -0.117043 16 1 0 3.923679 0.284031 -0.391712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099715 0.000000 3 H 1.097971 1.762648 0.000000 4 C 1.548161 2.160909 2.177930 0.000000 5 H 2.177930 2.514775 3.082375 1.097971 0.000000 6 H 2.160909 3.059575 2.514775 1.099715 1.762648 7 C 1.504194 2.142698 2.141066 2.540582 2.772203 8 H 2.209125 2.558141 3.095733 2.873863 2.666061 9 C 2.540582 2.758278 2.772203 1.504194 2.141066 10 H 2.873863 3.174483 2.666061 2.209125 3.095733 11 C 3.599864 3.519589 3.982733 2.521705 2.647258 12 H 3.908454 3.739205 4.534567 2.790347 2.460055 13 H 4.485863 4.336029 4.699578 3.512004 3.731384 14 C 2.521705 3.226858 2.647258 3.599864 3.982733 15 H 2.790347 3.544362 2.460055 3.908454 4.534567 16 H 3.512004 4.139818 3.731384 4.485863 4.699578 6 7 8 9 10 6 H 0.000000 7 C 2.758278 0.000000 8 H 3.174483 1.091869 0.000000 9 C 2.142698 3.877823 4.274049 0.000000 10 H 2.558141 4.274049 4.886906 1.091869 0.000000 11 C 3.226858 4.884685 5.067483 1.333503 2.093121 12 H 3.544362 4.989551 4.933605 2.118202 3.076380 13 H 4.139818 5.855578 6.104372 2.118891 2.436454 14 C 3.519589 1.333503 2.093121 4.884685 5.067483 15 H 3.739205 2.118202 3.076380 4.989551 4.933605 16 H 4.336029 2.118891 2.436454 5.855578 6.104372 11 12 13 14 15 11 C 0.000000 12 H 1.088507 0.000000 13 H 1.086841 1.849564 0.000000 14 C 6.019904 6.228838 6.942416 0.000000 15 H 6.228838 6.612662 7.049929 1.088507 0.000000 16 H 6.942416 7.049929 7.906800 1.086841 1.849564 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559543 -0.178873 0.504100 2 1 0 0.244290 0.160072 1.501649 3 1 0 0.668160 -1.269908 0.562278 4 6 0 -0.559543 0.178873 -0.504100 5 1 0 -0.668160 1.269908 -0.562278 6 1 0 -0.244290 -0.160072 -1.501649 7 6 0 1.881231 0.445212 0.148773 8 1 0 1.896375 1.536483 0.115940 9 6 0 -1.881231 -0.445212 -0.148773 10 1 0 -1.896375 -1.536483 -0.115940 11 6 0 -2.998477 0.225208 0.135002 12 1 0 -3.032167 1.313045 0.117043 13 1 0 -3.923679 -0.284031 0.391712 14 6 0 2.998477 -0.225208 -0.135002 15 1 0 3.032167 -1.313045 -0.117043 16 1 0 3.923679 0.284031 -0.391712 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2792277 1.3346641 1.3142554 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18736 -10.18722 -10.18699 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80863 -0.76793 -0.70914 -0.63052 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47484 -0.45811 -0.43916 Alpha occ. eigenvalues -- -0.40101 -0.39954 -0.38021 -0.35060 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02740 0.10997 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14704 0.15082 0.15794 0.18784 0.18829 Alpha virt. eigenvalues -- 0.19135 0.20592 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37522 0.37742 0.48795 0.51647 0.53034 Alpha virt. eigenvalues -- 0.53181 0.54843 0.58047 0.60563 0.60758 Alpha virt. eigenvalues -- 0.65084 0.66977 0.67847 0.68782 0.70382 Alpha virt. eigenvalues -- 0.74653 0.76285 0.79370 0.83500 0.84898 Alpha virt. eigenvalues -- 0.86695 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95925 0.96569 0.99383 1.10447 Alpha virt. eigenvalues -- 1.17503 1.18906 1.30461 1.30959 1.33674 Alpha virt. eigenvalues -- 1.37829 1.47354 1.48768 1.60926 1.62171 Alpha virt. eigenvalues -- 1.67719 1.71128 1.75443 1.85541 1.90204 Alpha virt. eigenvalues -- 1.91170 1.94113 1.98928 1.99922 2.01708 Alpha virt. eigenvalues -- 2.08911 2.13624 2.20153 2.23353 2.25379 Alpha virt. eigenvalues -- 2.34889 2.35734 2.41829 2.46361 2.51940 Alpha virt. eigenvalues -- 2.59872 2.61715 2.78462 2.78807 2.85135 Alpha virt. eigenvalues -- 2.93634 4.10562 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39384 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054554 0.363115 0.367800 0.351914 -0.038444 -0.043985 2 H 0.363115 0.596246 -0.035500 -0.043985 -0.004588 0.006297 3 H 0.367800 -0.035500 0.597679 -0.038444 0.005349 -0.004588 4 C 0.351914 -0.043985 -0.038444 5.054554 0.367800 0.363115 5 H -0.038444 -0.004588 0.005349 0.367800 0.597679 -0.035500 6 H -0.043985 0.006297 -0.004588 0.363115 -0.035500 0.596246 7 C 0.388351 -0.032401 -0.037931 -0.041024 -0.002063 0.000499 8 H -0.056905 -0.001955 0.005400 -0.002109 0.004043 -0.000168 9 C -0.041024 0.000499 -0.002063 0.388351 -0.037931 -0.032401 10 H -0.002109 -0.000168 0.004043 -0.056905 0.005400 -0.001955 11 C -0.001591 0.001649 0.000083 -0.032352 -0.006769 0.000816 12 H 0.000191 0.000066 0.000020 -0.012404 0.007085 0.000154 13 H -0.000103 -0.000051 0.000005 0.004904 0.000054 -0.000207 14 C -0.032352 0.000816 -0.006769 -0.001591 0.000083 0.001649 15 H -0.012404 0.000154 0.007085 0.000191 0.000020 0.000066 16 H 0.004904 -0.000207 0.000054 -0.000103 0.000005 -0.000051 7 8 9 10 11 12 1 C 0.388351 -0.056905 -0.041024 -0.002109 -0.001591 0.000191 2 H -0.032401 -0.001955 0.000499 -0.000168 0.001649 0.000066 3 H -0.037931 0.005400 -0.002063 0.004043 0.000083 0.000020 4 C -0.041024 -0.002109 0.388351 -0.056905 -0.032352 -0.012404 5 H -0.002063 0.004043 -0.037931 0.005400 -0.006769 0.007085 6 H 0.000499 -0.000168 -0.032401 -0.001955 0.000816 0.000154 7 C 4.770338 0.367101 0.003959 0.000030 -0.000045 -0.000008 8 H 0.367101 0.610171 0.000030 0.000006 0.000000 0.000000 9 C 0.003959 0.000030 4.770338 0.367101 0.685002 -0.035267 10 H 0.000030 0.000006 0.367101 0.610171 -0.047491 0.006120 11 C -0.000045 0.000000 0.685002 -0.047491 5.007053 0.368719 12 H -0.000008 0.000000 -0.035267 0.006120 0.368719 0.574893 13 H 0.000002 0.000000 -0.024692 -0.008205 0.365374 -0.043779 14 C 0.685002 -0.047491 -0.000045 0.000000 -0.000001 0.000000 15 H -0.035267 0.006120 -0.000008 0.000000 0.000000 0.000000 16 H -0.024692 -0.008205 0.000002 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.000103 -0.032352 -0.012404 0.004904 2 H -0.000051 0.000816 0.000154 -0.000207 3 H 0.000005 -0.006769 0.007085 0.000054 4 C 0.004904 -0.001591 0.000191 -0.000103 5 H 0.000054 0.000083 0.000020 0.000005 6 H -0.000207 0.001649 0.000066 -0.000051 7 C 0.000002 0.685002 -0.035267 -0.024692 8 H 0.000000 -0.047491 0.006120 -0.008205 9 C -0.024692 -0.000045 -0.000008 0.000002 10 H -0.008205 0.000000 0.000000 0.000000 11 C 0.365374 -0.000001 0.000000 0.000000 12 H -0.043779 0.000000 0.000000 0.000000 13 H 0.568448 0.000000 0.000000 0.000000 14 C 0.000000 5.007053 0.368719 0.365374 15 H 0.000000 0.368719 0.574893 -0.043779 16 H 0.000000 0.365374 -0.043779 0.568448 Mulliken charges: 1 1 C -0.301914 2 H 0.150014 3 H 0.137778 4 C -0.301914 5 H 0.137778 6 H 0.150014 7 C -0.041852 8 H 0.123961 9 C -0.041852 10 H 0.123961 11 C -0.340448 12 H 0.134210 13 H 0.138250 14 C -0.340448 15 H 0.134210 16 H 0.138250 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014122 4 C -0.014122 7 C 0.082109 9 C 0.082109 11 C -0.067987 14 C -0.067987 Electronic spatial extent (au): = 926.3294 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3815 YY= -35.7642 ZZ= -40.5724 XY= 0.0852 XZ= -1.1489 YZ= 0.1016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1422 YY= 2.4752 ZZ= -2.3330 XY= 0.0852 XZ= -1.1489 YZ= 0.1016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.4854 YYYY= -100.1659 ZZZZ= -84.1703 XXXY= 8.2093 XXXZ= -27.8928 YYYX= 0.5444 YYYZ= 0.9708 ZZZX= 0.2431 ZZZY= 2.0619 XXYY= -187.2942 XXZZ= -215.8122 YYZZ= -33.3347 XXYZ= -1.7386 YYXZ= -0.3391 ZZXY= 0.8992 N-N= 2.114827644588D+02 E-N=-9.649320731910D+02 KE= 2.322230576916D+02 Symmetry AG KE= 1.176806071215D+02 Symmetry AU KE= 1.145424505701D+02 1|1| IMPERIAL COLLEGE-CHWS-101|FOpt|RB3LYP|6-31G(d)|C6H10|RW1813|09-De c-2015|0||# opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,0.5595428981,-0.1788727033,0.5040998101 |H,0.2442895817,0.1600719868,1.5016491294|H,0.6681595956,-1.2699077408 ,0.5622775073|C,-0.5595428981,0.1788727033,-0.5040998101|H,-0.66815959 56,1.2699077408,-0.5622775073|H,-0.2442895817,-0.1600719868,-1.5016491 294|C,1.8812309409,0.4452123705,0.1487727687|H,1.8963754591,1.53648291 08,0.1159399022|C,-1.8812309409,-0.4452123705,-0.1487727687|H,-1.89637 54591,-1.5364829108,-0.1159399022|C,-2.998477259,0.225207842,0.1350015 418|H,-3.0321674364,1.3130449431,0.1170430319|H,-3.9236792447,-0.28403 07298,0.3917124917|C,2.998477259,-0.225207842,-0.1350015418|H,3.032167 4364,-1.3130449431,-0.1170430319|H,3.9236792447,0.2840307298,-0.391712 4917||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.6117106|RMSD=7.590e- 009|RMSF=1.249e-005|Dipole=0.,0.,0.|Quadrupole=-0.105689,1.8402535,-1. 7345645,0.063341,-0.8541624,0.0755151|PG=CI [X(C6H10)]||@ IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 0 hours 1 minutes 23.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 16:56:34 2015.