Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7992. 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 07-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\react_anti5b.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 2.95624 0.21895 -0.14653 C 1.8702 -0.45418 0.16909 H 3.87296 -0.27455 -0.40775 H 2.97488 1.29341 -0.15382 H 1.89026 -1.53091 0.16536 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 -0.21005 0.19759 -1.49283 H -0.64951 -1.24674 -0.60256 C -1.8702 0.45418 -0.16909 C -2.95624 -0.21895 0.14653 H -1.89026 1.53091 -0.16536 H -3.87296 0.27455 0.40775 H -2.97488 -1.29341 0.15382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.0746 estimate D2E/DX2 ! ! R4 R(2,5) 1.0769 estimate D2E/DX2 ! ! R5 R(2,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0856 estimate D2E/DX2 ! ! R7 R(6,8) 1.0848 estimate D2E/DX2 ! ! R8 R(6,9) 1.5528 estimate D2E/DX2 ! ! R9 R(9,10) 1.0856 estimate D2E/DX2 ! ! R10 R(9,11) 1.0848 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.3161 estimate D2E/DX2 ! ! R13 R(12,14) 1.0769 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.8675 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8227 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.3095 estimate D2E/DX2 ! ! A4 A(1,2,5) 119.6797 estimate D2E/DX2 ! ! A5 A(1,2,6) 124.8058 estimate D2E/DX2 ! ! A6 A(5,2,6) 115.5065 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.9726 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.9612 estimate D2E/DX2 ! ! A9 A(2,6,9) 111.3488 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.715 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3445 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4122 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.3445 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4122 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3488 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.715 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9726 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9612 estimate D2E/DX2 ! ! A19 A(9,12,13) 124.8058 estimate D2E/DX2 ! ! A20 A(9,12,14) 115.5065 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6797 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8675 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8227 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3095 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -0.1899 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -179.1081 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -179.9897 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 1.0921 estimate D2E/DX2 ! ! D5 D(1,2,6,7) -125.2257 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -6.7722 estimate D2E/DX2 ! ! D7 D(1,2,6,9) 114.6688 estimate D2E/DX2 ! ! D8 D(5,2,6,7) 55.8156 estimate D2E/DX2 ! ! D9 D(5,2,6,8) 174.2692 estimate D2E/DX2 ! ! D10 D(5,2,6,9) -64.2899 estimate D2E/DX2 ! ! D11 D(2,6,9,10) -58.9374 estimate D2E/DX2 ! ! D12 D(2,6,9,11) 58.2398 estimate D2E/DX2 ! ! D13 D(2,6,9,12) -180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -62.8228 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.9374 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 62.8228 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.2398 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -114.6688 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 64.2899 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 125.2257 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -55.8156 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 6.7722 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -174.2692 estimate D2E/DX2 ! ! D26 D(9,12,13,15) 179.1081 estimate D2E/DX2 ! ! D27 D(9,12,13,16) -1.0921 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.1899 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.9897 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 2.956243 0.218949 -0.146530 2 6 0 1.870201 -0.454176 0.169087 3 1 0 3.872959 -0.274552 -0.407748 4 1 0 2.974882 1.293409 -0.153823 5 1 0 1.890260 -1.530907 0.165356 6 6 0 0.543872 0.169748 0.527397 7 1 0 0.210047 -0.197587 1.492832 8 1 0 0.649511 1.246742 0.602559 9 6 0 -0.543872 -0.169748 -0.527397 10 1 0 -0.210047 0.197587 -1.492832 11 1 0 -0.649511 -1.246742 -0.602559 12 6 0 -1.870201 0.454176 -0.169087 13 6 0 -2.956243 -0.218949 0.146530 14 1 0 -1.890260 1.530907 -0.165356 15 1 0 -3.872959 0.274552 0.407748 16 1 0 -2.974882 -1.293409 0.153823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316131 0.000000 3 H 1.073380 2.091900 0.000000 4 H 1.074646 2.092521 1.824698 0.000000 5 H 2.072581 1.076924 2.416189 3.042210 0.000000 6 C 2.505221 1.508912 3.486361 2.763418 2.199104 7 H 3.225307 2.138749 4.127354 3.546668 2.522508 8 H 2.634105 2.138014 3.704818 2.445740 3.073424 9 C 3.542168 2.528584 4.419694 3.829101 2.873614 10 H 3.440695 2.741204 4.251031 3.624575 3.185681 11 H 3.918887 2.751825 4.629885 4.448590 2.668497 12 C 4.832225 3.863944 5.794125 4.917252 4.265380 13 C 5.935920 4.832225 6.851884 6.128269 5.020974 14 H 5.020974 4.265380 6.044264 4.870948 4.876105 15 H 6.851884 5.794125 7.808059 6.945959 6.044264 16 H 6.128269 4.917252 6.945959 6.495072 4.870948 6 7 8 9 10 6 C 0.000000 7 H 1.085559 0.000000 8 H 1.084769 1.752655 0.000000 9 C 1.552751 2.156501 2.169656 0.000000 10 H 2.156501 3.040860 2.496043 1.085559 0.000000 11 H 2.169656 2.496043 3.058959 1.084770 1.752655 12 C 2.528584 2.741204 2.751825 1.508912 2.138749 13 C 3.542168 3.440695 3.918887 2.505221 3.225307 14 H 2.873614 3.185681 2.668497 2.199104 2.522508 15 H 4.419694 4.251031 4.629885 3.486361 4.127354 16 H 3.829101 3.624575 4.448590 2.763418 3.546667 11 12 13 14 15 11 H 0.000000 12 C 2.138014 0.000000 13 C 2.634105 1.316131 0.000000 14 H 3.073424 1.076924 2.072581 0.000000 15 H 3.704818 2.091900 1.073380 2.416189 0.000000 16 H 2.445740 2.092521 1.074646 3.042210 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 2.956243 0.218949 -0.146530 2 6 0 1.870201 -0.454176 0.169087 3 1 0 3.872959 -0.274552 -0.407748 4 1 0 2.974882 1.293409 -0.153823 5 1 0 1.890260 -1.530907 0.165356 6 6 0 0.543872 0.169748 0.527397 7 1 0 0.210047 -0.197587 1.492832 8 1 0 0.649511 1.246742 0.602559 9 6 0 -0.543872 -0.169748 -0.527397 10 1 0 -0.210047 0.197587 -1.492832 11 1 0 -0.649511 -1.246742 -0.602559 12 6 0 -1.870201 0.454176 -0.169087 13 6 0 -2.956243 -0.218949 0.146530 14 1 0 -1.890260 1.530907 -0.165356 15 1 0 -3.872959 0.274552 0.407748 16 1 0 -2.974882 -1.293409 0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053263 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 213.0976913426 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 4.993767 0.696101 0.366701 0.370517 -0.049096 -0.032578 2 C 0.696101 4.758323 -0.024941 -0.035491 0.368939 0.389212 3 H 0.366701 -0.024941 0.570548 -0.045747 -0.008986 0.005339 4 H 0.370517 -0.035491 -0.045747 0.575950 0.006652 -0.013614 5 H -0.049096 0.368939 -0.008986 0.006652 0.610590 -0.057387 6 C -0.032578 0.389212 0.005339 -0.013614 -0.057387 5.051638 7 H 0.001488 -0.031327 -0.000224 0.000174 -0.002378 0.364680 8 H -0.007220 -0.037344 0.000047 0.007242 0.005550 0.369324 9 C -0.002432 -0.043173 -0.000113 0.000234 -0.001888 0.355127 10 H 0.002030 0.000363 -0.000066 0.000101 -0.000183 -0.043135 11 H 0.000078 -0.002162 0.000005 0.000025 0.003953 -0.038302 12 C -0.000024 0.004245 0.000002 -0.000013 0.000007 -0.043173 13 C -0.000002 -0.000024 0.000000 0.000000 0.000001 -0.002432 14 H 0.000001 0.000007 0.000000 0.000000 0.000006 -0.001888 15 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.000113 16 H 0.000000 -0.000013 0.000000 0.000000 0.000000 0.000234 7 8 9 10 11 12 1 C 0.001488 -0.007220 -0.002432 0.002030 0.000078 -0.000024 2 C -0.031327 -0.037344 -0.043173 0.000363 -0.002162 0.004245 3 H -0.000224 0.000047 -0.000113 -0.000066 0.000005 0.000002 4 H 0.000174 0.007242 0.000234 0.000101 0.000025 -0.000013 5 H -0.002378 0.005550 -0.001888 -0.000183 0.003953 0.000007 6 C 0.364680 0.369324 0.355127 -0.043135 -0.038302 -0.043173 7 H 0.592128 -0.035777 -0.043135 0.006385 -0.004714 0.000363 8 H -0.035777 0.594860 -0.038302 -0.004714 0.005537 -0.002162 9 C -0.043135 -0.038302 5.051638 0.364680 0.369324 0.389212 10 H 0.006385 -0.004714 0.364680 0.592128 -0.035777 -0.031327 11 H -0.004714 0.005537 0.369324 -0.035777 0.594860 -0.037344 12 C 0.000363 -0.002162 0.389212 -0.031327 -0.037344 4.758323 13 C 0.002030 0.000078 -0.032578 0.001488 -0.007220 0.696101 14 H -0.000183 0.003953 -0.057387 -0.002378 0.005550 0.368939 15 H -0.000066 0.000005 0.005339 -0.000224 0.000047 -0.024941 16 H 0.000101 0.000025 -0.013614 0.000174 0.007242 -0.035491 13 14 15 16 1 C -0.000002 0.000001 0.000000 0.000000 2 C -0.000024 0.000007 0.000002 -0.000013 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000001 0.000006 0.000000 0.000000 6 C -0.002432 -0.001888 -0.000113 0.000234 7 H 0.002030 -0.000183 -0.000066 0.000101 8 H 0.000078 0.003953 0.000005 0.000025 9 C -0.032578 -0.057387 0.005339 -0.013614 10 H 0.001488 -0.002378 -0.000224 0.000174 11 H -0.007220 0.005550 0.000047 0.007242 12 C 0.696101 0.368939 -0.024941 -0.035491 13 C 4.993767 -0.049096 0.366701 0.370517 14 H -0.049096 0.610590 -0.008986 0.006652 15 H 0.366701 -0.008986 0.570548 -0.045747 16 H 0.370517 0.006652 -0.045747 0.575950 Mulliken charges: 1 1 C -0.339331 2 C -0.042718 3 H 0.137433 4 H 0.133970 5 H 0.124220 6 C -0.302932 7 H 0.150458 8 H 0.138898 9 C -0.302932 10 H 0.150458 11 H 0.138898 12 C -0.042718 13 C -0.339331 14 H 0.124220 15 H 0.137433 16 H 0.133970 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067927 2 C 0.081502 6 C -0.013575 9 C -0.013575 12 C 0.081502 13 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= 2.130976913426D+02 E-N=-9.683960242824D+02 KE= 2.325014122105D+02 Symmetry AG KE= 1.178149085194D+02 Symmetry AU KE= 1.146865036911D+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 0.010371114 0.004732748 -0.002938506 2 6 -0.019031548 0.001584166 0.007155018 3 1 0.008655246 -0.004418836 -0.002542828 4 1 0.000138913 0.010014707 0.000023880 5 1 0.000418882 -0.010243960 -0.000312346 6 6 0.003629322 -0.008503072 -0.012468455 7 1 -0.002818707 -0.002102669 0.007751474 8 1 0.000976766 0.008106401 0.001389146 9 6 -0.003629322 0.008503072 0.012468455 10 1 0.002818707 0.002102669 -0.007751474 11 1 -0.000976766 -0.008106401 -0.001389146 12 6 0.019031548 -0.001584166 -0.007155018 13 6 -0.010371114 -0.004732748 0.002938506 14 1 -0.000418882 0.010243960 0.000312346 15 1 -0.008655246 0.004418836 0.002542828 16 1 -0.000138913 -0.010014707 -0.000023880 ------------------------------------------------------------------- Cartesian Forces: Max 0.019031548 RMS 0.007196395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022405977 RMS 0.005333488 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=-4.26742641D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02375317 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 2.46D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48713 0.02241 0.00000 0.03538 0.03538 2.52251 R2 2.02840 0.01004 0.00000 0.02697 0.02697 2.05537 R3 2.03079 0.01002 0.00000 0.02701 0.02701 2.05780 R4 2.03509 0.01025 0.00000 0.02786 0.02786 2.06295 R5 2.85143 -0.00053 0.00000 -0.00167 -0.00167 2.84976 R6 2.05141 0.00847 0.00000 0.02369 0.02369 2.07510 R7 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R8 2.93427 0.00014 0.00000 0.00049 0.00049 2.93477 R9 2.05141 0.00847 0.00000 0.02369 0.02369 2.07510 R10 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R11 2.85143 -0.00053 0.00000 -0.00167 -0.00167 2.84976 R12 2.48713 0.02241 0.00000 0.03538 0.03538 2.52251 R13 2.03509 0.01025 0.00000 0.02786 0.02786 2.06295 R14 2.02840 0.01004 0.00000 0.02697 0.02697 2.05537 R15 2.03079 0.01002 0.00000 0.02701 0.02701 2.05780 A1 2.12699 0.00034 0.00000 0.00209 0.00209 2.12907 A2 2.12621 -0.00023 0.00000 -0.00141 -0.00141 2.12480 A3 2.02998 -0.00011 0.00000 -0.00068 -0.00068 2.02931 A4 2.08880 -0.00110 0.00000 -0.00540 -0.00540 2.08340 A5 2.17827 0.00160 0.00000 0.00714 0.00714 2.18541 A6 2.01597 -0.00051 0.00000 -0.00178 -0.00178 2.01419 A7 1.91938 -0.00057 0.00000 -0.00071 -0.00072 1.91867 A8 1.91918 -0.00118 0.00000 -0.00417 -0.00424 1.91495 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 1.89097 -0.00105 0.00000 -0.00485 -0.00487 1.88610 A12 1.90960 -0.00025 0.00000 0.00231 0.00228 1.91188 A13 1.89097 -0.00105 0.00000 -0.00485 -0.00487 1.88610 A14 1.90960 -0.00025 0.00000 0.00231 0.00228 1.91188 A15 1.94340 0.00303 0.00000 0.01629 0.01626 1.95966 A16 1.87998 -0.00008 0.00000 -0.00971 -0.00973 1.87025 A17 1.91938 -0.00057 0.00000 -0.00071 -0.00072 1.91867 A18 1.91918 -0.00118 0.00000 -0.00417 -0.00424 1.91495 A19 2.17827 0.00160 0.00000 0.00714 0.00714 2.18541 A20 2.01597 -0.00051 0.00000 -0.00178 -0.00178 2.01419 A21 2.08880 -0.00110 0.00000 -0.00540 -0.00540 2.08340 A22 2.12699 0.00034 0.00000 0.00209 0.00209 2.12907 A23 2.12621 -0.00023 0.00000 -0.00141 -0.00141 2.12480 A24 2.02998 -0.00011 0.00000 -0.00068 -0.00068 2.02931 D1 -0.00331 0.00004 0.00000 0.00033 0.00033 -0.00299 D2 -3.12603 0.00009 0.00000 0.00313 0.00313 -3.12290 D3 -3.14141 0.00004 0.00000 0.00048 0.00048 -3.14093 D4 0.01906 0.00010 0.00000 0.00328 0.00328 0.02234 D5 -2.18560 0.00056 0.00000 0.01593 0.01594 -2.16967 D6 -0.11820 -0.00060 0.00000 0.00105 0.00106 -0.11714 D7 2.00135 0.00030 0.00000 0.01195 0.01194 2.01329 D8 0.97417 0.00062 0.00000 0.01867 0.01868 0.99284 D9 3.04157 -0.00054 0.00000 0.00379 0.00380 3.04537 D10 -1.12207 0.00036 0.00000 0.01469 0.01468 -1.10739 D11 -1.02865 0.00050 0.00000 0.00608 0.00605 -1.02260 D12 1.01648 -0.00033 0.00000 -0.00701 -0.00705 1.00943 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.09646 -0.00083 0.00000 -0.01309 -0.01310 -1.10957 D16 1.02865 -0.00050 0.00000 -0.00608 -0.00605 1.02260 D17 1.09646 0.00083 0.00000 0.01309 0.01310 1.10957 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -1.01648 0.00033 0.00000 0.00701 0.00705 -1.00943 D20 -2.00135 -0.00030 0.00000 -0.01195 -0.01194 -2.01329 D21 1.12207 -0.00036 0.00000 -0.01469 -0.01468 1.10739 D22 2.18560 -0.00056 0.00000 -0.01593 -0.01594 2.16967 D23 -0.97417 -0.00062 0.00000 -0.01867 -0.01868 -0.99284 D24 0.11820 0.00060 0.00000 -0.00105 -0.00106 0.11714 D25 -3.04157 0.00054 0.00000 -0.00379 -0.00380 -3.04537 D26 3.12603 -0.00009 0.00000 -0.00313 -0.00313 3.12290 D27 -0.01906 -0.00010 0.00000 -0.00328 -0.00328 -0.02234 D28 0.00331 -0.00004 0.00000 -0.00033 -0.00033 0.00299 D29 3.14141 -0.00004 0.00000 -0.00048 -0.00048 3.14093 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=-2.160850D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.986867 0.224054 -0.145430 2 6 0 1.879457 -0.452292 0.167668 3 1 0 3.914498 -0.279345 -0.408261 4 1 0 3.011690 1.312708 -0.148376 5 1 0 1.898202 -1.543762 0.158838 6 6 0 0.551348 0.169117 0.519979 7 1 0 0.216901 -0.193468 1.501047 8 1 0 0.661059 1.257789 0.597533 9 6 0 -0.551348 -0.169117 -0.519979 10 1 0 -0.216901 0.193468 -1.501047 11 1 0 -0.661059 -1.257789 -0.597533 12 6 0 -1.879457 0.452292 -0.167668 13 6 0 -2.986867 -0.224054 0.145430 14 1 0 -1.898202 1.543762 -0.158838 15 1 0 -3.914498 0.279345 0.408261 16 1 0 -3.011690 -1.312708 0.148376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334853 0.000000 3 H 1.087653 2.122027 0.000000 4 H 1.088941 2.120628 1.848576 0.000000 5 H 2.098319 1.091666 2.446589 3.081178 0.000000 6 C 2.525379 1.508027 3.517602 2.794241 2.208708 7 H 3.249296 2.146854 4.162338 3.577710 2.539999 8 H 2.651412 2.143281 3.736210 2.466752 3.093810 9 C 3.579641 2.542018 4.468602 3.876743 2.889764 10 H 3.478902 2.756144 4.299557 3.675081 3.201069 11 H 3.963284 2.772829 4.682830 4.505362 2.683970 12 C 4.871724 3.880742 5.844920 4.966287 4.285037 13 C 5.997574 4.871724 6.923761 6.199246 5.060208 14 H 5.060208 4.285037 6.097000 4.915337 4.903714 15 H 6.923761 5.844920 7.891262 7.024939 6.097000 16 H 6.199246 4.966287 7.024939 6.577384 4.915337 6 7 8 9 10 6 C 0.000000 7 H 1.098097 0.000000 8 H 1.096931 1.766284 0.000000 9 C 1.553013 2.162254 2.180556 0.000000 10 H 2.162254 3.057854 2.511500 1.098097 0.000000 11 H 2.180556 2.511500 3.082907 1.096931 1.766284 12 C 2.542018 2.756144 2.772829 1.508027 2.146854 13 C 3.579641 3.478902 3.963284 2.525379 3.249296 14 H 2.889764 3.201069 2.683970 2.208708 2.539999 15 H 4.468602 4.299557 4.682830 3.517602 4.162338 16 H 3.876743 3.675081 4.505362 2.794241 3.577710 11 12 13 14 15 11 H 0.000000 12 C 2.143281 0.000000 13 C 2.651412 1.334853 0.000000 14 H 3.093810 1.091666 2.098319 0.000000 15 H 3.736210 2.122027 1.087653 2.446589 0.000000 16 H 2.466752 2.120628 1.088941 3.081178 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 2.986867 0.224054 -0.145430 2 6 0 1.879457 -0.452292 0.167668 3 1 0 3.914498 -0.279345 -0.408261 4 1 0 3.011690 1.312708 -0.148376 5 1 0 1.898202 -1.543762 0.158838 6 6 0 0.551348 0.169117 0.519979 7 1 0 0.216901 -0.193468 1.501047 8 1 0 0.661059 1.257789 0.597533 9 6 0 -0.551348 -0.169117 -0.519979 10 1 0 -0.216901 0.193468 -1.501047 11 1 0 -0.661059 -1.257789 -0.597533 12 6 0 -1.879457 0.452292 -0.167668 13 6 0 -2.986867 -0.224054 0.145430 14 1 0 -1.898202 1.543762 -0.158838 15 1 0 -3.914498 0.279345 0.408261 16 1 0 -3.011690 -1.312708 0.148376 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8669257 1.3407110 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 211.4157455545 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\react_anti5b.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 -0.000555023 -0.000966291 0.000252801 2 6 -0.000947895 0.001802121 0.000340319 3 1 -0.000527310 -0.000035464 0.000313741 4 1 -0.000346491 -0.000284628 0.000039061 5 1 0.000666141 -0.000004034 -0.000381479 6 6 0.001045578 -0.001729800 -0.002969793 7 1 0.000044792 0.000275226 0.000768619 8 1 -0.000190708 0.000443678 0.000372492 9 6 -0.001045578 0.001729800 0.002969793 10 1 -0.000044792 -0.000275226 -0.000768619 11 1 0.000190708 -0.000443678 -0.000372492 12 6 0.000947895 -0.001802121 -0.000340319 13 6 0.000555023 0.000966291 -0.000252801 14 1 -0.000666141 0.000004034 0.000381479 15 1 0.000527310 0.000035464 -0.000313741 16 1 0.000346491 0.000284628 -0.000039061 ------------------------------------------------------------------- Cartesian Forces: Max 0.002969793 RMS 0.000928325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001979143 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=-9.93961622D-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 1.46D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52251 -0.00198 -0.00064 -0.00173 -0.00236 2.52014 R2 2.05537 -0.00051 -0.00048 -0.00033 -0.00081 2.05456 R3 2.05780 -0.00029 -0.00048 0.00025 -0.00023 2.05756 R4 2.06295 0.00002 -0.00050 0.00112 0.00062 2.06357 R5 2.84976 -0.00185 0.00003 -0.00583 -0.00580 2.84395 R6 2.07510 0.00058 -0.00043 0.00252 0.00210 2.07720 R7 2.07290 0.00045 -0.00041 0.00212 0.00171 2.07461 R8 2.93477 -0.00153 -0.00001 -0.00546 -0.00547 2.92930 R9 2.07510 0.00058 -0.00043 0.00252 0.00210 2.07720 R10 2.07290 0.00045 -0.00041 0.00212 0.00171 2.07461 R11 2.84976 -0.00185 0.00003 -0.00583 -0.00580 2.84395 R12 2.52251 -0.00198 -0.00064 -0.00173 -0.00236 2.52014 R13 2.06295 0.00002 -0.00050 0.00112 0.00062 2.06357 R14 2.05537 -0.00051 -0.00048 -0.00033 -0.00081 2.05456 R15 2.05780 -0.00029 -0.00048 0.00025 -0.00023 2.05756 A1 2.12907 -0.00019 -0.00004 -0.00107 -0.00111 2.12796 A2 2.12480 -0.00025 0.00003 -0.00161 -0.00159 2.12321 A3 2.02931 0.00044 0.00001 0.00268 0.00269 2.03199 A4 2.08340 -0.00077 0.00010 -0.00489 -0.00479 2.07861 A5 2.18541 0.00001 -0.00013 0.00031 0.00018 2.18559 A6 2.01419 0.00076 0.00003 0.00464 0.00467 2.01886 A7 1.91867 -0.00021 0.00001 -0.00112 -0.00111 1.91755 A8 1.91495 0.00003 0.00008 0.00124 0.00131 1.91626 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 1.88610 0.00012 0.00009 0.00116 0.00125 1.88735 A12 1.91188 -0.00009 -0.00004 0.00032 0.00027 1.91216 A13 1.88610 0.00012 0.00009 0.00116 0.00125 1.88735 A14 1.91188 -0.00009 -0.00004 0.00032 0.00027 1.91216 A15 1.95966 0.00036 -0.00029 0.00339 0.00309 1.96275 A16 1.87025 -0.00024 0.00017 -0.00541 -0.00523 1.86502 A17 1.91867 -0.00021 0.00001 -0.00112 -0.00111 1.91755 A18 1.91495 0.00003 0.00008 0.00124 0.00131 1.91626 A19 2.18541 0.00001 -0.00013 0.00031 0.00018 2.18559 A20 2.01419 0.00076 0.00003 0.00464 0.00467 2.01886 A21 2.08340 -0.00077 0.00010 -0.00489 -0.00479 2.07861 A22 2.12907 -0.00019 -0.00004 -0.00107 -0.00111 2.12796 A23 2.12480 -0.00025 0.00003 -0.00161 -0.00159 2.12321 A24 2.02931 0.00044 0.00001 0.00268 0.00269 2.03199 D1 -0.00299 -0.00010 -0.00001 -0.00243 -0.00245 -0.00543 D2 -3.12290 -0.00017 -0.00006 -0.00593 -0.00598 -3.12887 D3 -3.14093 -0.00001 -0.00001 0.00033 0.00032 -3.14061 D4 0.02234 -0.00008 -0.00006 -0.00316 -0.00321 0.01913 D5 -2.16967 0.00035 -0.00029 0.02081 0.02053 -2.14913 D6 -0.11714 -0.00005 -0.00002 0.01430 0.01428 -0.10286 D7 2.01329 0.00010 -0.00021 0.01788 0.01767 2.03096 D8 0.99284 0.00030 -0.00034 0.01755 0.01721 1.01006 D9 3.04537 -0.00010 -0.00007 0.01103 0.01096 3.05633 D10 -1.10739 0.00005 -0.00026 0.01461 0.01435 -1.09304 D11 -1.02260 0.00005 -0.00011 0.00153 0.00142 -1.02118 D12 1.00943 -0.00022 0.00013 -0.00409 -0.00397 1.00546 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.10957 -0.00027 0.00024 -0.00562 -0.00539 -1.11495 D16 1.02260 -0.00005 0.00011 -0.00153 -0.00142 1.02118 D17 1.10957 0.00027 -0.00024 0.00562 0.00539 1.11495 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.00943 0.00022 -0.00013 0.00409 0.00397 -1.00546 D20 -2.01329 -0.00010 0.00021 -0.01788 -0.01767 -2.03096 D21 1.10739 -0.00005 0.00026 -0.01461 -0.01435 1.09304 D22 2.16967 -0.00035 0.00029 -0.02081 -0.02053 2.14913 D23 -0.99284 -0.00030 0.00034 -0.01755 -0.01721 -1.01006 D24 0.11714 0.00005 0.00002 -0.01430 -0.01428 0.10286 D25 -3.04537 0.00010 0.00007 -0.01103 -0.01096 -3.05633 D26 3.12290 0.00017 0.00006 0.00593 0.00598 3.12887 D27 -0.02234 0.00008 0.00006 0.00316 0.00321 -0.01913 D28 0.00299 0.00010 0.00001 0.00243 0.00245 0.00543 D29 3.14093 0.00001 0.00001 -0.00033 -0.00032 3.14061 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=-5.127722D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.988063 0.223962 -0.142697 2 6 0 1.878304 -0.450248 0.161232 3 1 0 3.915189 -0.281558 -0.401431 4 1 0 3.014407 1.312453 -0.138906 5 1 0 1.899034 -1.541925 0.145194 6 6 0 0.554035 0.171583 0.514121 7 1 0 0.226174 -0.182921 1.501588 8 1 0 0.662832 1.261569 0.587156 9 6 0 -0.554035 -0.171583 -0.514121 10 1 0 -0.226174 0.182921 -1.501588 11 1 0 -0.662832 -1.261569 -0.587156 12 6 0 -1.878304 0.450248 -0.161232 13 6 0 -2.988063 -0.223962 0.142697 14 1 0 -1.899034 1.541925 -0.145194 15 1 0 -3.915189 0.281558 0.401431 16 1 0 -3.014407 -1.312453 0.138906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333602 0.000000 3 H 1.087225 2.119893 0.000000 4 H 1.088816 2.118472 1.849648 0.000000 5 H 2.094569 1.091992 2.439714 3.077701 0.000000 6 C 2.521635 1.504956 3.512966 2.789526 2.209353 7 H 3.239946 2.144190 4.152113 3.563931 2.546598 8 H 2.648775 2.142218 3.733145 2.461637 3.095659 9 C 3.583416 2.539691 4.471998 3.882902 2.886188 10 H 3.489927 2.755849 4.310102 3.692439 3.194291 11 H 3.966532 2.770505 4.685424 4.510942 2.679197 12 C 4.871660 3.876464 5.844467 4.968150 4.281464 13 C 5.999680 4.871660 6.924903 6.202379 5.061695 14 H 5.061695 4.281464 6.098848 4.918800 4.900998 15 H 6.924903 5.844467 7.891547 7.026664 6.098848 16 H 6.202379 4.968150 7.026664 6.581329 4.918800 6 7 8 9 10 6 C 0.000000 7 H 1.099208 0.000000 8 H 1.097834 1.764484 0.000000 9 C 1.550117 2.161466 2.178876 0.000000 10 H 2.161466 3.059007 2.513298 1.099208 0.000000 11 H 2.178876 2.513298 3.082632 1.097834 1.764484 12 C 2.539691 2.755849 2.770505 1.504956 2.144190 13 C 3.583416 3.489927 3.966532 2.521635 3.239946 14 H 2.886188 3.194291 2.679197 2.209353 2.546598 15 H 4.471998 4.310102 4.685424 3.512966 4.152113 16 H 3.882902 3.692439 4.510942 2.789526 3.563931 11 12 13 14 15 11 H 0.000000 12 C 2.142218 0.000000 13 C 2.648775 1.333602 0.000000 14 H 3.095659 1.091992 2.094569 0.000000 15 H 3.733145 2.119893 1.087225 2.439714 0.000000 16 H 2.461637 2.118472 1.088816 3.077701 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 2.988063 0.223962 -0.142697 2 6 0 1.878304 -0.450248 0.161232 3 1 0 3.915189 -0.281558 -0.401431 4 1 0 3.014407 1.312453 -0.138906 5 1 0 1.899034 -1.541925 0.145194 6 6 0 0.554035 0.171583 0.514121 7 1 0 0.226174 -0.182921 1.501588 8 1 0 0.662832 1.261569 0.587156 9 6 0 -0.554035 -0.171583 -0.514121 10 1 0 -0.226174 0.182921 -1.501588 11 1 0 -0.662832 -1.261569 -0.587156 12 6 0 -1.878304 0.450248 -0.161232 13 6 0 -2.988063 -0.223962 0.142697 14 1 0 -1.899034 1.541925 -0.145194 15 1 0 -3.915189 0.281558 0.401431 16 1 0 -3.014407 -1.312453 0.138906 --------------------------------------------------------------------- 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 211.5661749206 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\react_anti5b.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 0.000273697 -0.000061303 0.000123099 2 6 -0.000284927 0.000298557 0.000182419 3 1 -0.000233265 0.000049728 0.000097935 4 1 -0.000070440 -0.000192882 -0.000052379 5 1 0.000113231 0.000136215 -0.000186699 6 6 0.000121594 -0.000553698 -0.000958126 7 1 0.000048510 0.000182479 0.000194219 8 1 -0.000020498 -0.000016093 0.000096422 9 6 -0.000121594 0.000553698 0.000958126 10 1 -0.000048510 -0.000182479 -0.000194219 11 1 0.000020498 0.000016093 -0.000096422 12 6 0.000284927 -0.000298557 -0.000182419 13 6 -0.000273697 0.000061303 -0.000123099 14 1 -0.000113231 -0.000136215 0.000186699 15 1 0.000233265 -0.000049728 -0.000097935 16 1 0.000070440 0.000192882 0.000052379 ------------------------------------------------------------------- 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 0.000405883 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=-4.74090525D-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 3.22D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52014 -0.00017 -0.00121 0.00086 -0.00034 2.51980 R2 2.05456 -0.00025 -0.00041 -0.00041 -0.00082 2.05373 R3 2.05756 -0.00019 -0.00012 -0.00041 -0.00053 2.05704 R4 2.06357 -0.00013 0.00031 -0.00044 -0.00013 2.06344 R5 2.84395 -0.00031 -0.00296 0.00056 -0.00240 2.84155 R6 2.07720 0.00010 0.00107 -0.00004 0.00103 2.07823 R7 2.07461 -0.00001 0.00087 -0.00039 0.00048 2.07508 R8 2.92930 -0.00041 -0.00279 -0.00028 -0.00307 2.92622 R9 2.07720 0.00010 0.00107 -0.00004 0.00103 2.07823 R10 2.07461 -0.00001 0.00087 -0.00039 0.00048 2.07508 R11 2.84395 -0.00031 -0.00296 0.00056 -0.00240 2.84155 R12 2.52014 -0.00017 -0.00121 0.00086 -0.00034 2.51980 R13 2.06357 -0.00013 0.00031 -0.00044 -0.00013 2.06344 R14 2.05456 -0.00025 -0.00041 -0.00041 -0.00082 2.05373 R15 2.05756 -0.00019 -0.00012 -0.00041 -0.00053 2.05704 A1 2.12796 -0.00006 -0.00057 -0.00019 -0.00076 2.12720 A2 2.12321 -0.00002 -0.00081 0.00038 -0.00043 2.12278 A3 2.03199 0.00008 0.00137 -0.00018 0.00119 2.03319 A4 2.07861 -0.00024 -0.00245 -0.00044 -0.00289 2.07572 A5 2.18559 0.00016 0.00009 0.00110 0.00119 2.18678 A6 2.01886 0.00009 0.00238 -0.00065 0.00173 2.02059 A7 1.91755 -0.00010 -0.00057 -0.00011 -0.00069 1.91687 A8 1.91626 -0.00011 0.00067 -0.00106 -0.00040 1.91586 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 1.88735 -0.00004 0.00064 -0.00017 0.00047 1.88782 A12 1.91216 -0.00003 0.00014 0.00040 0.00053 1.91269 A13 1.88735 -0.00004 0.00064 -0.00017 0.00047 1.88782 A14 1.91216 -0.00003 0.00014 0.00040 0.00053 1.91269 A15 1.96275 0.00033 0.00158 0.00213 0.00370 1.96645 A16 1.86502 -0.00007 -0.00267 -0.00135 -0.00403 1.86100 A17 1.91755 -0.00010 -0.00057 -0.00011 -0.00069 1.91687 A18 1.91626 -0.00011 0.00067 -0.00106 -0.00040 1.91586 A19 2.18559 0.00016 0.00009 0.00110 0.00119 2.18678 A20 2.01886 0.00009 0.00238 -0.00065 0.00173 2.02059 A21 2.07861 -0.00024 -0.00245 -0.00044 -0.00289 2.07572 A22 2.12796 -0.00006 -0.00057 -0.00019 -0.00076 2.12720 A23 2.12321 -0.00002 -0.00081 0.00038 -0.00043 2.12278 A24 2.03199 0.00008 0.00137 -0.00018 0.00119 2.03319 D1 -0.00543 -0.00002 -0.00125 0.00032 -0.00093 -0.00636 D2 -3.12887 -0.00004 -0.00305 0.00008 -0.00296 -3.13184 D3 -3.14061 -0.00005 0.00016 -0.00212 -0.00196 3.14061 D4 0.01913 -0.00007 -0.00164 -0.00236 -0.00399 0.01514 D5 -2.14913 0.00019 0.01047 0.01387 0.02435 -2.12479 D6 -0.10286 -0.00002 0.00728 0.01153 0.01882 -0.08404 D7 2.03096 0.00009 0.00901 0.01275 0.02176 2.05272 D8 1.01006 0.00017 0.00878 0.01364 0.02241 1.03247 D9 3.05633 -0.00003 0.00559 0.01129 0.01688 3.07321 D10 -1.09304 0.00007 0.00732 0.01251 0.01983 -1.07321 D11 -1.02118 0.00006 0.00072 0.00111 0.00183 -1.01935 D12 1.00546 -0.00006 -0.00202 -0.00038 -0.00241 1.00305 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11495 -0.00011 -0.00275 -0.00149 -0.00424 -1.11920 D16 1.02118 -0.00006 -0.00072 -0.00111 -0.00183 1.01935 D17 1.11495 0.00011 0.00275 0.00149 0.00424 1.11920 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.00546 0.00006 0.00202 0.00038 0.00241 -1.00305 D20 -2.03096 -0.00009 -0.00901 -0.01275 -0.02176 -2.05272 D21 1.09304 -0.00007 -0.00732 -0.01251 -0.01983 1.07321 D22 2.14913 -0.00019 -0.01047 -0.01387 -0.02435 2.12479 D23 -1.01006 -0.00017 -0.00878 -0.01364 -0.02241 -1.03247 D24 0.10286 0.00002 -0.00728 -0.01153 -0.01882 0.08404 D25 -3.05633 0.00003 -0.00559 -0.01129 -0.01688 -3.07321 D26 3.12887 0.00004 0.00305 -0.00008 0.00296 3.13184 D27 -0.01913 0.00007 0.00164 0.00236 0.00399 -0.01514 D28 0.00543 0.00002 0.00125 -0.00032 0.00093 0.00636 D29 3.14061 0.00005 -0.00016 0.00212 0.00196 -3.14061 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 2.993965 0.224545 -0.138241 2 6 0 1.879916 -0.447265 0.154292 3 1 0 3.919722 -0.283354 -0.395386 4 1 0 3.024019 1.312608 -0.126862 5 1 0 1.899088 -1.538713 0.128421 6 6 0 0.557556 0.175178 0.507839 7 1 0 0.236768 -0.169621 1.501652 8 1 0 0.666186 1.265896 0.573619 9 6 0 -0.557556 -0.175178 -0.507839 10 1 0 -0.236768 0.169621 -1.501652 11 1 0 -0.666186 -1.265896 -0.573619 12 6 0 -1.879916 0.447265 -0.154292 13 6 0 -2.993965 -0.224545 0.138241 14 1 0 -1.899088 1.538713 -0.128421 15 1 0 -3.919722 0.283354 0.395386 16 1 0 -3.024019 -1.312608 0.126862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333420 0.000000 3 H 1.086790 2.118921 0.000000 4 H 1.088537 2.117822 1.849725 0.000000 5 H 2.092593 1.091923 2.435829 3.075820 0.000000 6 C 2.521100 1.503684 3.511443 2.789271 2.209319 7 H 3.232144 2.142988 4.144375 3.552158 2.554111 8 H 2.647586 2.141003 3.731574 2.460128 3.095816 9 C 3.593004 2.540417 4.479996 3.896964 2.880825 10 H 3.507070 2.757362 4.324976 3.718762 3.183932 11 H 3.975887 2.771759 4.693369 4.523924 2.673560 12 C 4.878993 3.877079 5.850447 4.979774 4.278423 13 C 6.011109 4.878993 6.934500 6.216852 5.066468 14 H 5.066468 4.278423 6.103258 4.928297 4.895167 15 H 6.934500 5.850447 7.899581 7.039009 6.103258 16 H 6.216852 4.979774 7.039009 6.598098 4.928297 6 7 8 9 10 6 C 0.000000 7 H 1.099753 0.000000 8 H 1.098086 1.762485 0.000000 9 C 1.548491 2.160794 2.178024 0.000000 10 H 2.160794 3.059273 2.514735 1.099753 0.000000 11 H 2.178024 2.514735 3.082424 1.098086 1.762485 12 C 2.540417 2.757362 2.771759 1.503684 2.142988 13 C 3.593004 3.507070 3.975887 2.521100 3.232144 14 H 2.880825 3.183932 2.673560 2.209319 2.554111 15 H 4.479996 4.324976 4.693369 3.511443 4.144375 16 H 3.896964 3.718762 4.523924 2.789271 3.552158 11 12 13 14 15 11 H 0.000000 12 C 2.141003 0.000000 13 C 2.647586 1.333420 0.000000 14 H 3.095816 1.091923 2.092593 0.000000 15 H 3.731574 2.118921 1.086790 2.435829 0.000000 16 H 2.460128 2.117822 1.088537 3.075820 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 2.993965 0.224545 -0.138241 2 6 0 1.879916 -0.447265 0.154292 3 1 0 3.919722 -0.283354 -0.395386 4 1 0 3.024019 1.312608 -0.126862 5 1 0 1.899088 -1.538713 0.128421 6 6 0 0.557556 0.175178 0.507839 7 1 0 0.236768 -0.169621 1.501652 8 1 0 0.666186 1.265896 0.573619 9 6 0 -0.557556 -0.175178 -0.507839 10 1 0 -0.236768 0.169621 -1.501652 11 1 0 -0.666186 -1.265896 -0.573619 12 6 0 -1.879916 0.447265 -0.154292 13 6 0 -2.993965 -0.224545 0.138241 14 1 0 -1.899088 1.538713 -0.128421 15 1 0 -3.919722 0.283354 0.395386 16 1 0 -3.024019 -1.312608 0.126862 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1767091 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 211.5455486677 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\react_anti5b.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 0.000032198 0.000151613 0.000066436 2 6 0.000193811 -0.000250367 -0.000145884 3 1 0.000037220 -0.000000487 0.000017144 4 1 0.000048945 -0.000003311 -0.000031956 5 1 -0.000114494 0.000030418 -0.000018767 6 6 -0.000326059 0.000224197 0.000254812 7 1 0.000067007 -0.000000566 -0.000047471 8 1 0.000022253 -0.000068161 -0.000079523 9 6 0.000326059 -0.000224197 -0.000254812 10 1 -0.000067007 0.000000566 0.000047471 11 1 -0.000022253 0.000068161 0.000079523 12 6 -0.000193811 0.000250367 0.000145884 13 6 -0.000032198 -0.000151613 -0.000066436 14 1 0.000114494 -0.000030418 0.000018767 15 1 -0.000037220 0.000000487 -0.000017144 16 1 -0.000048945 0.000003311 0.000031956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326059 RMS 0.000130572 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=-6.94276464D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35660 -0.47941 0.12281 Iteration 1 RMS(Cart)= 0.00600128 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 2.18D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51980 0.00016 0.00017 -0.00004 0.00013 2.51993 R2 2.05373 0.00003 -0.00019 0.00018 -0.00002 2.05372 R3 2.05704 0.00000 -0.00016 0.00011 -0.00005 2.05699 R4 2.06344 -0.00003 -0.00012 0.00008 -0.00004 2.06340 R5 2.84155 0.00023 -0.00014 0.00037 0.00022 2.84178 R6 2.07823 -0.00006 0.00011 -0.00003 0.00008 2.07831 R7 2.07508 -0.00007 -0.00004 0.00000 -0.00004 2.07504 R8 2.92622 0.00000 -0.00042 -0.00035 -0.00077 2.92545 R9 2.07823 -0.00006 0.00011 -0.00003 0.00008 2.07831 R10 2.07508 -0.00007 -0.00004 0.00000 -0.00004 2.07504 R11 2.84155 0.00023 -0.00014 0.00037 0.00022 2.84178 R12 2.51980 0.00016 0.00017 -0.00004 0.00013 2.51993 R13 2.06344 -0.00003 -0.00012 0.00008 -0.00004 2.06340 R14 2.05373 0.00003 -0.00019 0.00018 -0.00002 2.05372 R15 2.05704 0.00000 -0.00016 0.00011 -0.00005 2.05699 A1 2.12720 -0.00002 -0.00013 -0.00018 -0.00031 2.12689 A2 2.12278 0.00007 0.00004 0.00032 0.00036 2.12314 A3 2.03319 -0.00005 0.00010 -0.00015 -0.00005 2.03314 A4 2.07572 0.00011 -0.00044 0.00066 0.00022 2.07593 A5 2.18678 0.00000 0.00040 -0.00028 0.00012 2.18690 A6 2.02059 -0.00011 0.00004 -0.00035 -0.00031 2.02028 A7 1.91687 -0.00001 -0.00011 -0.00045 -0.00056 1.91631 A8 1.91586 -0.00001 -0.00030 0.00009 -0.00021 1.91565 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 1.88782 0.00003 0.00001 0.00040 0.00041 1.88823 A12 1.91269 0.00002 0.00016 0.00012 0.00028 1.91297 A13 1.88782 0.00003 0.00001 0.00040 0.00041 1.88823 A14 1.91269 0.00002 0.00016 0.00012 0.00028 1.91297 A15 1.96645 -0.00004 0.00094 -0.00076 0.00018 1.96663 A16 1.86100 0.00002 -0.00079 0.00068 -0.00011 1.86088 A17 1.91687 -0.00001 -0.00011 -0.00045 -0.00056 1.91631 A18 1.91586 -0.00001 -0.00030 0.00009 -0.00021 1.91565 A19 2.18678 0.00000 0.00040 -0.00028 0.00012 2.18690 A20 2.02059 -0.00011 0.00004 -0.00035 -0.00031 2.02028 A21 2.07572 0.00011 -0.00044 0.00066 0.00022 2.07593 A22 2.12720 -0.00002 -0.00013 -0.00018 -0.00031 2.12689 A23 2.12278 0.00007 0.00004 0.00032 0.00036 2.12314 A24 2.03319 -0.00005 0.00010 -0.00015 -0.00005 2.03314 D1 -0.00636 -0.00001 -0.00003 -0.00033 -0.00036 -0.00672 D2 -3.13184 -0.00003 -0.00032 -0.00231 -0.00264 -3.13448 D3 3.14061 0.00000 -0.00074 0.00086 0.00012 3.14073 D4 0.01514 -0.00003 -0.00103 -0.00113 -0.00216 0.01298 D5 -2.12479 0.00004 0.00616 0.00590 0.01206 -2.11273 D6 -0.08404 0.00005 0.00496 0.00651 0.01147 -0.07257 D7 2.05272 0.00005 0.00559 0.00621 0.01180 2.06452 D8 1.03247 0.00002 0.00588 0.00396 0.00984 1.04231 D9 3.07321 0.00003 0.00467 0.00458 0.00925 3.08246 D10 -1.07321 0.00002 0.00531 0.00427 0.00958 -1.06363 D11 -1.01935 -0.00003 0.00048 -0.00078 -0.00030 -1.01965 D12 1.00305 0.00002 -0.00037 0.00032 -0.00005 1.00299 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -1.11920 0.00005 -0.00085 0.00110 0.00025 -1.11895 D16 1.01935 0.00003 -0.00048 0.00078 0.00030 1.01965 D17 1.11920 -0.00005 0.00085 -0.00110 -0.00025 1.11895 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.00305 -0.00002 0.00037 -0.00032 0.00005 -1.00299 D20 -2.05272 -0.00005 -0.00559 -0.00621 -0.01180 -2.06452 D21 1.07321 -0.00002 -0.00531 -0.00427 -0.00958 1.06363 D22 2.12479 -0.00004 -0.00616 -0.00590 -0.01206 2.11273 D23 -1.03247 -0.00002 -0.00588 -0.00396 -0.00984 -1.04231 D24 0.08404 -0.00005 -0.00496 -0.00651 -0.01147 0.07257 D25 -3.07321 -0.00003 -0.00467 -0.00458 -0.00925 -3.08246 D26 3.13184 0.00003 0.00032 0.00231 0.00264 3.13448 D27 -0.01514 0.00003 0.00103 0.00113 0.00216 -0.01298 D28 0.00636 0.00001 0.00003 0.00033 0.00036 0.00672 D29 -3.14061 0.00000 0.00074 -0.00086 -0.00012 -3.14073 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=-2.401771D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996898 0.225008 -0.136277 2 6 0 1.880644 -0.445873 0.150234 3 1 0 3.922363 -0.283926 -0.392390 4 1 0 3.029409 1.312920 -0.120371 5 1 0 1.897573 -1.537226 0.120036 6 6 0 0.558970 0.177536 0.505148 7 1 0 0.242025 -0.163214 1.501631 8 1 0 0.667572 1.268515 0.566105 9 6 0 -0.558970 -0.177536 -0.505148 10 1 0 -0.242025 0.163214 -1.501631 11 1 0 -0.667572 -1.268515 -0.566105 12 6 0 -1.880644 0.445873 -0.150234 13 6 0 -2.996898 -0.225008 0.136277 14 1 0 -1.897573 1.537226 -0.120036 15 1 0 -3.922363 0.283926 0.392390 16 1 0 -3.029409 -1.312920 0.120371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333490 0.000000 3 H 1.086781 2.118793 0.000000 4 H 1.088513 2.118075 1.849669 0.000000 5 H 2.092769 1.091902 2.435799 3.076066 0.000000 6 C 2.521343 1.503803 3.511543 2.789882 2.209203 7 H 3.228434 2.142718 4.140866 3.546741 2.556864 8 H 2.647264 2.140939 3.731280 2.459979 3.095814 9 C 3.597541 2.540324 4.484014 3.904610 2.876493 10 H 3.515484 2.757783 4.332721 3.732557 3.177920 11 H 3.980415 2.771874 4.697563 4.531021 2.668888 12 C 4.882559 3.877212 5.853728 4.986109 4.275587 13 C 6.016842 4.882559 6.939678 6.224746 5.067348 14 H 5.067348 4.275587 6.104295 4.932085 4.890094 15 H 6.939678 5.853728 7.904306 7.046197 6.104295 16 H 6.224746 4.986109 7.046197 6.607743 4.932085 6 7 8 9 10 6 C 0.000000 7 H 1.099792 0.000000 8 H 1.098064 1.762427 0.000000 9 C 1.548084 2.160777 2.177855 0.000000 10 H 2.160777 3.059484 2.514874 1.099792 0.000000 11 H 2.177855 2.514874 3.082375 1.098064 1.762427 12 C 2.540324 2.757783 2.771874 1.503803 2.142718 13 C 3.597541 3.515484 3.980415 2.521343 3.228434 14 H 2.876493 3.177920 2.668888 2.209203 2.556864 15 H 4.484014 4.332721 4.697563 3.511543 4.140866 16 H 3.904610 3.732557 4.531021 2.789882 3.546741 11 12 13 14 15 11 H 0.000000 12 C 2.140939 0.000000 13 C 2.647264 1.333490 0.000000 14 H 3.095814 1.091902 2.092769 0.000000 15 H 3.731280 2.118793 1.086781 2.435799 0.000000 16 H 2.459979 2.118075 1.088513 3.076066 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 2.996898 0.225008 -0.136277 2 6 0 1.880644 -0.445873 0.150234 3 1 0 3.922363 -0.283926 -0.392390 4 1 0 3.029409 1.312920 -0.120371 5 1 0 1.897573 -1.537226 0.120036 6 6 0 0.558970 0.177536 0.505148 7 1 0 0.242025 -0.163214 1.501631 8 1 0 0.667572 1.268515 0.566105 9 6 0 -0.558970 -0.177536 -0.505148 10 1 0 -0.242025 0.163214 -1.501631 11 1 0 -0.667572 -1.268515 -0.566105 12 6 0 -1.880644 0.445873 -0.150234 13 6 0 -2.996898 -0.225008 0.136277 14 1 0 -1.897573 1.537226 -0.120036 15 1 0 -3.922363 0.283926 0.392390 16 1 0 -3.029409 -1.312920 0.120371 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2494259 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 211.5126914924 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\react_anti5b.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 -0.000029451 0.000045234 0.000062165 2 6 0.000224434 -0.000128848 -0.000049236 3 1 0.000041288 0.000005727 -0.000026455 4 1 0.000024300 0.000003412 -0.000021690 5 1 -0.000080570 0.000015038 -0.000009788 6 6 -0.000179212 0.000183072 0.000217607 7 1 0.000033538 -0.000017251 -0.000053009 8 1 0.000015882 -0.000051523 -0.000055731 9 6 0.000179212 -0.000183072 -0.000217607 10 1 -0.000033538 0.000017251 0.000053009 11 1 -0.000015882 0.000051523 0.000055731 12 6 -0.000224434 0.000128848 0.000049236 13 6 0.000029451 -0.000045234 -0.000062165 14 1 0.000080570 -0.000015038 0.000009788 15 1 -0.000041288 -0.000005727 0.000026455 16 1 -0.000024300 -0.000003412 0.000021690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224434 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 0.000193302 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=-3.15462712D-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)= 0.00000000 RMS(Int)= 0.00000077 ClnCor: largest displacement from symmetrization is 4.94D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51993 0.00005 0.00030 -0.00027 0.00003 2.51996 R2 2.05372 0.00004 0.00004 0.00008 0.00011 2.05383 R3 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R4 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R5 2.84178 0.00019 0.00061 0.00013 0.00074 2.84251 R6 2.07831 -0.00005 -0.00014 -0.00001 -0.00015 2.07816 R7 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R8 2.92545 0.00009 0.00006 0.00009 0.00015 2.92560 R9 2.07831 -0.00005 -0.00014 -0.00001 -0.00015 2.07816 R10 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R11 2.84178 0.00019 0.00061 0.00013 0.00074 2.84251 R12 2.51993 0.00005 0.00030 -0.00027 0.00003 2.51996 R13 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R14 2.05372 0.00004 0.00004 0.00008 0.00011 2.05383 R15 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 A1 2.12689 0.00002 -0.00007 0.00013 0.00006 2.12695 A2 2.12314 0.00002 0.00032 -0.00012 0.00021 2.12335 A3 2.03314 -0.00004 -0.00025 -0.00001 -0.00026 2.03288 A4 2.07593 0.00008 0.00047 0.00013 0.00060 2.07654 A5 2.18690 0.00000 0.00010 -0.00010 0.00000 2.18689 A6 2.02028 -0.00008 -0.00056 -0.00004 -0.00060 2.01968 A7 1.91631 -0.00001 -0.00019 -0.00023 -0.00042 1.91589 A8 1.91565 -0.00001 -0.00026 0.00006 -0.00020 1.91545 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 1.88823 0.00000 0.00009 0.00007 0.00016 1.88839 A12 1.91297 0.00000 0.00013 -0.00003 0.00010 1.91307 A13 1.88823 0.00000 0.00009 0.00007 0.00016 1.88839 A14 1.91297 0.00000 0.00013 -0.00003 0.00010 1.91307 A15 1.96663 -0.00001 -0.00005 -0.00010 -0.00015 1.96648 A16 1.86088 0.00002 0.00030 0.00025 0.00055 1.86143 A17 1.91631 -0.00001 -0.00019 -0.00023 -0.00042 1.91589 A18 1.91565 -0.00001 -0.00026 0.00006 -0.00020 1.91545 A19 2.18690 0.00000 0.00010 -0.00010 0.00000 2.18689 A20 2.02028 -0.00008 -0.00056 -0.00004 -0.00060 2.01968 A21 2.07593 0.00008 0.00047 0.00013 0.00060 2.07654 A22 2.12689 0.00002 -0.00007 0.00013 0.00006 2.12695 A23 2.12314 0.00002 0.00032 -0.00012 0.00021 2.12335 A24 2.03314 -0.00004 -0.00025 -0.00001 -0.00026 2.03288 D1 -0.00672 0.00001 0.00004 0.00007 0.00011 -0.00661 D2 -3.13448 0.00002 -0.00079 0.00098 0.00019 -3.13428 D3 3.14073 -0.00002 -0.00008 -0.00074 -0.00082 3.13992 D4 0.01298 -0.00001 -0.00091 0.00017 -0.00073 0.01225 D5 -2.11273 0.00000 0.00490 0.00035 0.00525 -2.10748 D6 -0.07257 0.00002 0.00500 0.00055 0.00555 -0.06702 D7 2.06452 0.00001 0.00495 0.00049 0.00543 2.06995 D8 1.04231 0.00001 0.00408 0.00124 0.00532 1.04763 D9 3.08246 0.00003 0.00418 0.00144 0.00562 3.08809 D10 -1.06363 0.00002 0.00413 0.00138 0.00551 -1.05812 D11 -1.01965 -0.00002 -0.00020 -0.00031 -0.00051 -1.02016 D12 1.00299 0.00002 0.00028 0.00001 0.00028 1.00328 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11895 0.00003 0.00048 0.00032 0.00080 -1.11815 D16 1.01965 0.00002 0.00020 0.00031 0.00051 1.02016 D17 1.11895 -0.00003 -0.00048 -0.00032 -0.00080 1.11815 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.00299 -0.00002 -0.00028 -0.00001 -0.00028 -1.00328 D20 -2.06452 -0.00001 -0.00495 -0.00049 -0.00543 -2.06995 D21 1.06363 -0.00002 -0.00413 -0.00138 -0.00551 1.05812 D22 2.11273 0.00000 -0.00490 -0.00035 -0.00525 2.10748 D23 -1.04231 -0.00001 -0.00408 -0.00124 -0.00532 -1.04763 D24 0.07257 -0.00002 -0.00500 -0.00055 -0.00555 0.06702 D25 -3.08246 -0.00003 -0.00418 -0.00144 -0.00562 -3.08809 D26 3.13448 -0.00002 0.00079 -0.00098 -0.00019 3.13428 D27 -0.01298 0.00001 0.00091 -0.00017 0.00073 -0.01225 D28 0.00672 -0.00001 -0.00004 -0.00007 -0.00011 0.00661 D29 -3.14073 0.00002 0.00008 0.00074 0.00082 -3.13992 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=-7.172965D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998477 0.225208 -0.135002 2 6 0 1.881231 -0.445212 0.148773 3 1 0 3.923679 -0.284031 -0.391713 4 1 0 3.032167 1.313045 -0.117043 5 1 0 1.896375 -1.536483 0.115940 6 6 0 0.559543 0.178873 0.504100 7 1 0 0.244290 -0.160072 1.501649 8 1 0 0.668160 1.269908 0.562277 9 6 0 -0.559543 -0.178873 -0.504100 10 1 0 -0.244290 0.160072 -1.501649 11 1 0 -0.668160 -1.269908 -0.562277 12 6 0 -1.881231 0.445212 -0.148773 13 6 0 -2.998477 -0.225208 0.135002 14 1 0 -1.896375 1.536483 -0.115940 15 1 0 -3.923679 0.284031 0.391713 16 1 0 -3.032167 -1.313045 0.117043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333503 0.000000 3 H 1.086841 2.118891 0.000000 4 H 1.088507 2.118202 1.849564 0.000000 5 H 2.093121 1.091869 2.436454 3.076380 0.000000 6 C 2.521705 1.504194 3.512004 2.790347 2.209125 7 H 3.226858 2.142698 4.139818 3.544362 2.558141 8 H 2.647258 2.141066 3.731384 2.460055 3.095733 9 C 3.599864 2.540582 4.485863 3.908454 2.873863 10 H 3.519589 2.758278 4.336029 3.739205 3.174483 11 H 3.982733 2.772203 4.699578 4.534567 2.666061 12 C 4.884685 3.877823 5.855578 4.989551 4.274049 13 C 6.019904 4.884685 6.942416 6.228838 5.067483 14 H 5.067483 4.274049 6.104372 4.933605 4.886906 15 H 6.942416 5.855578 7.906800 7.049929 6.104372 16 H 6.228838 4.989551 7.049929 6.612662 4.933605 6 7 8 9 10 6 C 0.000000 7 H 1.099715 0.000000 8 H 1.097971 1.762648 0.000000 9 C 1.548161 2.160909 2.177930 0.000000 10 H 2.160909 3.059575 2.514775 1.099715 0.000000 11 H 2.177930 2.514775 3.082375 1.097971 1.762648 12 C 2.540582 2.758278 2.772203 1.504194 2.142698 13 C 3.599864 3.519589 3.982733 2.521705 3.226858 14 H 2.873863 3.174483 2.666061 2.209125 2.558141 15 H 4.485863 4.336029 4.699578 3.512004 4.139818 16 H 3.908454 3.739205 4.534567 2.790347 3.544362 11 12 13 14 15 11 H 0.000000 12 C 2.141066 0.000000 13 C 2.647258 1.333503 0.000000 14 H 3.095733 1.091869 2.093121 0.000000 15 H 3.731384 2.118891 1.086841 2.436454 0.000000 16 H 2.460055 2.118202 1.088507 3.076380 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 2.998477 0.225208 -0.135002 2 6 0 1.881231 -0.445212 0.148773 3 1 0 3.923679 -0.284031 -0.391713 4 1 0 3.032167 1.313045 -0.117043 5 1 0 1.896375 -1.536483 0.115940 6 6 0 0.559543 0.178873 0.504100 7 1 0 0.244290 -0.160072 1.501649 8 1 0 0.668160 1.269908 0.562277 9 6 0 -0.559543 -0.178873 -0.504100 10 1 0 -0.244290 0.160072 -1.501649 11 1 0 -0.668160 -1.269908 -0.562277 12 6 0 -1.881231 0.445212 -0.148773 13 6 0 -2.998477 -0.225208 0.135002 14 1 0 -1.896375 1.536483 -0.115940 15 1 0 -3.923679 0.284031 0.391713 16 1 0 -3.032167 -1.313045 0.117043 --------------------------------------------------------------------- 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 211.4827643918 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\react_anti5b.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 -0.000013954 -0.000014688 -0.000008774 2 6 0.000019382 0.000005684 -0.000029623 3 1 0.000008520 0.000006089 0.000004424 4 1 0.000002801 0.000004247 0.000004872 5 1 -0.000008186 -0.000002977 0.000010369 6 6 -0.000012980 0.000013182 0.000033828 7 1 -0.000006834 0.000000082 -0.000002606 8 1 0.000002202 -0.000005267 -0.000006170 9 6 0.000012980 -0.000013182 -0.000033828 10 1 0.000006834 -0.000000082 0.000002606 11 1 -0.000002202 0.000005267 0.000006170 12 6 -0.000019382 -0.000005684 0.000029623 13 6 0.000013954 0.000014688 0.000008774 14 1 0.000008186 0.000002977 -0.000010369 15 1 -0.000008520 -0.000006089 -0.000004424 16 1 -0.000002801 -0.000004247 -0.000004872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033828 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=-8.09333448D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90118 0.19914 -0.13206 0.02791 0.00383 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 8.91D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51996 0.00000 0.00003 -0.00004 -0.00001 2.51995 R2 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 R3 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R4 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R5 2.84251 0.00001 0.00005 0.00002 0.00007 2.84258 R6 2.07816 0.00000 -0.00002 0.00001 -0.00001 2.07815 R7 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07484 R8 2.92560 0.00000 0.00003 0.00000 0.00003 2.92563 R9 2.07816 0.00000 -0.00002 0.00001 -0.00001 2.07815 R10 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07484 R11 2.84251 0.00001 0.00005 0.00002 0.00007 2.84258 R12 2.51996 0.00000 0.00003 -0.00004 -0.00001 2.51995 R13 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R14 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 R15 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 A1 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 A2 2.12335 0.00000 0.00004 -0.00006 -0.00003 2.12332 A3 2.03288 -0.00001 -0.00003 -0.00002 -0.00005 2.03282 A4 2.07654 0.00001 0.00007 0.00002 0.00009 2.07663 A5 2.18689 0.00000 -0.00003 0.00002 -0.00001 2.18688 A6 2.01968 -0.00001 -0.00004 -0.00003 -0.00008 2.01960 A7 1.91589 0.00001 0.00001 0.00007 0.00008 1.91598 A8 1.91545 0.00000 0.00001 -0.00003 -0.00003 1.91542 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 1.88839 0.00000 0.00001 -0.00002 -0.00002 1.88838 A12 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91306 A13 1.88839 0.00000 0.00001 -0.00002 -0.00002 1.88838 A14 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91306 A15 1.96648 -0.00001 -0.00010 0.00000 -0.00009 1.96638 A16 1.86143 0.00000 0.00008 0.00000 0.00008 1.86151 A17 1.91589 0.00001 0.00001 0.00007 0.00008 1.91598 A18 1.91545 0.00000 0.00001 -0.00003 -0.00003 1.91542 A19 2.18689 0.00000 -0.00003 0.00002 -0.00001 2.18688 A20 2.01968 -0.00001 -0.00004 -0.00003 -0.00008 2.01960 A21 2.07654 0.00001 0.00007 0.00002 0.00009 2.07663 A22 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 A23 2.12335 0.00000 0.00004 -0.00006 -0.00003 2.12332 A24 2.03288 -0.00001 -0.00003 -0.00002 -0.00005 2.03282 D1 -0.00661 0.00000 -0.00001 0.00001 0.00000 -0.00661 D2 -3.13428 -0.00001 -0.00017 -0.00004 -0.00021 -3.13449 D3 3.13992 0.00001 0.00015 0.00010 0.00025 3.14017 D4 0.01225 0.00000 0.00000 0.00005 0.00004 0.01229 D5 -2.10748 0.00000 -0.00016 0.00006 -0.00010 -2.10758 D6 -0.06702 0.00001 -0.00005 0.00008 0.00003 -0.06699 D7 2.06995 0.00000 -0.00011 0.00004 -0.00007 2.06988 D8 1.04763 -0.00001 -0.00032 0.00002 -0.00030 1.04733 D9 3.08809 0.00000 -0.00020 0.00004 -0.00017 3.08792 D10 -1.05812 0.00000 -0.00027 0.00000 -0.00027 -1.05839 D11 -1.02016 0.00000 -0.00004 0.00008 0.00003 -1.02013 D12 1.00328 0.00001 0.00006 0.00005 0.00011 1.00339 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11815 0.00000 0.00010 -0.00002 0.00008 -1.11807 D16 1.02016 0.00000 0.00004 -0.00008 -0.00003 1.02013 D17 1.11815 0.00000 -0.00010 0.00002 -0.00008 1.11807 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.00328 -0.00001 -0.00006 -0.00005 -0.00011 -1.00339 D20 -2.06995 0.00000 0.00011 -0.00004 0.00007 -2.06988 D21 1.05812 0.00000 0.00027 0.00000 0.00027 1.05839 D22 2.10748 0.00000 0.00016 -0.00006 0.00010 2.10758 D23 -1.04763 0.00001 0.00032 -0.00002 0.00030 -1.04733 D24 0.06702 -0.00001 0.00005 -0.00008 -0.00003 0.06699 D25 -3.08809 0.00000 0.00020 -0.00004 0.00017 -3.08792 D26 3.13428 0.00001 0.00017 0.00004 0.00021 3.13449 D27 -0.01225 0.00000 0.00000 -0.00005 -0.00004 -0.01229 D28 0.00661 0.00000 0.00001 -0.00001 0.00000 0.00661 D29 -3.13992 -0.00001 -0.00015 -0.00010 -0.00025 -3.14017 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=-1.502646D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3335 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0997 -DE/DX = 0.0 ! ! R7 R(6,8) 1.098 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5482 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0997 -DE/DX = 0.0 ! ! R10 R(9,11) 1.098 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3335 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8653 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.659 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.4752 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.9768 -DE/DX = 0.0 ! ! A5 A(1,2,6) 125.2997 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.7191 -DE/DX = 0.0 ! ! A7 A(2,6,7) 109.7727 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.7472 -DE/DX = 0.0 ! ! A9 A(2,6,9) 112.6708 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6521 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.197 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.611 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.197 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.611 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6708 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6521 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7727 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7472 -DE/DX = 0.0 ! ! A19 A(9,12,13) 125.2997 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.7191 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9768 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8653 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.659 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4752 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -0.3789 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -179.5813 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 179.904 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 0.7016 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -120.75 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -3.8402 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) 118.5996 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) 60.0245 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) 176.9343 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) -60.6259 -DE/DX = 0.0 ! ! D11 D(2,6,9,10) -58.4509 -DE/DX = 0.0 ! ! D12 D(2,6,9,11) 57.4837 -DE/DX = 0.0 ! ! D13 D(2,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -64.0654 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.4509 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 64.0654 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -57.4837 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -118.5996 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 60.6259 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 120.75 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -60.0245 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 3.8402 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -176.9343 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) 179.5813 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) -0.7016 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.3789 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.904 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998477 0.225208 -0.135002 2 6 0 1.881231 -0.445212 0.148773 3 1 0 3.923679 -0.284031 -0.391713 4 1 0 3.032167 1.313045 -0.117043 5 1 0 1.896375 -1.536483 0.115940 6 6 0 0.559543 0.178873 0.504100 7 1 0 0.244290 -0.160072 1.501649 8 1 0 0.668160 1.269908 0.562277 9 6 0 -0.559543 -0.178873 -0.504100 10 1 0 -0.244290 0.160072 -1.501649 11 1 0 -0.668160 -1.269908 -0.562277 12 6 0 -1.881231 0.445212 -0.148773 13 6 0 -2.998477 -0.225208 0.135002 14 1 0 -1.896375 1.536483 -0.115940 15 1 0 -3.923679 0.284031 0.391713 16 1 0 -3.032167 -1.313045 0.117043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333503 0.000000 3 H 1.086841 2.118891 0.000000 4 H 1.088507 2.118202 1.849564 0.000000 5 H 2.093121 1.091869 2.436454 3.076380 0.000000 6 C 2.521705 1.504194 3.512004 2.790347 2.209125 7 H 3.226858 2.142698 4.139818 3.544362 2.558141 8 H 2.647258 2.141066 3.731384 2.460055 3.095733 9 C 3.599864 2.540582 4.485863 3.908454 2.873863 10 H 3.519589 2.758278 4.336029 3.739205 3.174483 11 H 3.982733 2.772203 4.699578 4.534567 2.666061 12 C 4.884685 3.877823 5.855578 4.989551 4.274049 13 C 6.019904 4.884685 6.942416 6.228838 5.067483 14 H 5.067483 4.274049 6.104372 4.933605 4.886906 15 H 6.942416 5.855578 7.906800 7.049929 6.104372 16 H 6.228838 4.989551 7.049929 6.612662 4.933605 6 7 8 9 10 6 C 0.000000 7 H 1.099715 0.000000 8 H 1.097971 1.762648 0.000000 9 C 1.548161 2.160909 2.177930 0.000000 10 H 2.160909 3.059575 2.514775 1.099715 0.000000 11 H 2.177930 2.514775 3.082375 1.097971 1.762648 12 C 2.540582 2.758278 2.772203 1.504194 2.142698 13 C 3.599864 3.519589 3.982733 2.521705 3.226858 14 H 2.873863 3.174483 2.666061 2.209125 2.558141 15 H 4.485863 4.336029 4.699578 3.512004 4.139818 16 H 3.908454 3.739205 4.534567 2.790347 3.544362 11 12 13 14 15 11 H 0.000000 12 C 2.141066 0.000000 13 C 2.647258 1.333503 0.000000 14 H 3.095733 1.091869 2.093121 0.000000 15 H 3.731384 2.118891 1.086841 2.436454 0.000000 16 H 2.460055 2.118202 1.088507 3.076380 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 2.998477 0.225208 -0.135002 2 6 0 1.881231 -0.445212 0.148773 3 1 0 3.923679 -0.284031 -0.391713 4 1 0 3.032167 1.313045 -0.117043 5 1 0 1.896375 -1.536483 0.115940 6 6 0 0.559543 0.178873 0.504100 7 1 0 0.244290 -0.160072 1.501649 8 1 0 0.668160 1.269908 0.562277 9 6 0 -0.559543 -0.178873 -0.504100 10 1 0 -0.244290 0.160072 -1.501649 11 1 0 -0.668160 -1.269908 -0.562277 12 6 0 -1.881231 0.445212 -0.148773 13 6 0 -2.998477 -0.225208 0.135002 14 1 0 -1.896375 1.536483 -0.115940 15 1 0 -3.923679 0.284031 0.391713 16 1 0 -3.032167 -1.313045 0.117043 --------------------------------------------------------------------- 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 5.007053 0.685002 0.365374 0.368719 -0.047491 -0.032352 2 C 0.685002 4.770338 -0.024692 -0.035267 0.367101 0.388351 3 H 0.365374 -0.024692 0.568448 -0.043779 -0.008205 0.004904 4 H 0.368719 -0.035267 -0.043779 0.574893 0.006120 -0.012404 5 H -0.047491 0.367101 -0.008205 0.006120 0.610171 -0.056905 6 C -0.032352 0.388351 0.004904 -0.012404 -0.056905 5.054554 7 H 0.000816 -0.032401 -0.000207 0.000154 -0.001955 0.363115 8 H -0.006769 -0.037931 0.000054 0.007085 0.005400 0.367800 9 C -0.001591 -0.041024 -0.000103 0.000191 -0.002109 0.351914 10 H 0.001649 0.000499 -0.000051 0.000066 -0.000168 -0.043985 11 H 0.000083 -0.002063 0.000005 0.000020 0.004043 -0.038444 12 C -0.000045 0.003959 0.000002 -0.000008 0.000030 -0.041024 13 C -0.000001 -0.000045 0.000000 0.000000 0.000000 -0.001591 14 H 0.000000 0.000030 0.000000 0.000000 0.000006 -0.002109 15 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.000103 16 H 0.000000 -0.000008 0.000000 0.000000 0.000000 0.000191 7 8 9 10 11 12 1 C 0.000816 -0.006769 -0.001591 0.001649 0.000083 -0.000045 2 C -0.032401 -0.037931 -0.041024 0.000499 -0.002063 0.003959 3 H -0.000207 0.000054 -0.000103 -0.000051 0.000005 0.000002 4 H 0.000154 0.007085 0.000191 0.000066 0.000020 -0.000008 5 H -0.001955 0.005400 -0.002109 -0.000168 0.004043 0.000030 6 C 0.363115 0.367800 0.351914 -0.043985 -0.038444 -0.041024 7 H 0.596246 -0.035500 -0.043985 0.006297 -0.004588 0.000499 8 H -0.035500 0.597679 -0.038444 -0.004588 0.005349 -0.002063 9 C -0.043985 -0.038444 5.054554 0.363115 0.367800 0.388351 10 H 0.006297 -0.004588 0.363115 0.596246 -0.035500 -0.032401 11 H -0.004588 0.005349 0.367800 -0.035500 0.597679 -0.037931 12 C 0.000499 -0.002063 0.388351 -0.032401 -0.037931 4.770338 13 C 0.001649 0.000083 -0.032352 0.000816 -0.006769 0.685002 14 H -0.000168 0.004043 -0.056905 -0.001955 0.005400 0.367101 15 H -0.000051 0.000005 0.004904 -0.000207 0.000054 -0.024692 16 H 0.000066 0.000020 -0.012404 0.000154 0.007085 -0.035267 13 14 15 16 1 C -0.000001 0.000000 0.000000 0.000000 2 C -0.000045 0.000030 0.000002 -0.000008 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000006 0.000000 0.000000 6 C -0.001591 -0.002109 -0.000103 0.000191 7 H 0.001649 -0.000168 -0.000051 0.000066 8 H 0.000083 0.004043 0.000005 0.000020 9 C -0.032352 -0.056905 0.004904 -0.012404 10 H 0.000816 -0.001955 -0.000207 0.000154 11 H -0.006769 0.005400 0.000054 0.007085 12 C 0.685002 0.367101 -0.024692 -0.035267 13 C 5.007053 -0.047491 0.365374 0.368719 14 H -0.047491 0.610171 -0.008205 0.006120 15 H 0.365374 -0.008205 0.568448 -0.043779 16 H 0.368719 0.006120 -0.043779 0.574893 Mulliken charges: 1 1 C -0.340448 2 C -0.041852 3 H 0.138250 4 H 0.134210 5 H 0.123961 6 C -0.301914 7 H 0.150014 8 H 0.137778 9 C -0.301914 10 H 0.150014 11 H 0.137778 12 C -0.041852 13 C -0.340448 14 H 0.123961 15 H 0.138250 16 H 0.134210 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067987 2 C 0.082109 6 C -0.014122 9 C -0.014122 12 C 0.082109 13 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= 2.114827643918D+02 E-N=-9.649320730456D+02 KE= 2.322230576769D+02 Symmetry AG KE= 1.176806071150D+02 Symmetry AU KE= 1.145424505620D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RB3LYP|6-31G(d)|C6H10|STH13|07-Dec -2015|0||# opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafin e||Title Card Required||0,1|C,2.998477257,0.2252078442,-0.1350015609|C ,1.8812309394,-0.4452123655,0.1487727696|H,3.9236792437,-0.2840307299, -0.3917125029|H,3.0321674301,1.3130449458,-0.1170430739|H,1.8963754576 ,-1.5364829064,0.1159399289|C,0.5595428982,0.1788727185,0.5040998031|H ,0.2442895844,-0.1600719497,1.5016491306|H,0.6681595955,1.2699077572,0 .5622774737|C,-0.5595429022,-0.1788727159,-0.5040998018|H,-0.244289588 3,0.1600719523,-1.5016491292|H,-0.6681595994,-1.2699077546,-0.56227747 24|C,-1.8812309433,0.4452123681,-0.1487727683|C,-2.9984772609,-0.22520 78416,0.1350015622|H,-1.8963754615,1.536482909,-0.1159399276|H,-3.9236 792476,0.2840307325,0.3917125042|H,-3.032167434,-1.3130449432,0.117043 0752||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.6117106|RMSD=7.591e- 009|RMSF=1.249e-005|Dipole=0.,0.,0.|Quadrupole=-0.105689,1.8402535,-1. 7345645,-0.063341,-0.8541624,-0.0755152|PG=CI [X(C6H10)]||@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE 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 Mon Dec 07 13:06:31 2015.