Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9820. 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 23-Nov-2015 ****************************************** %mem=4GB %chk=\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\react_anti_631g.c hk Default route: MaxDisk=10GB -------------------------------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine -------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.54387 0.16975 0.5274 C 0.54387 -0.16975 -0.5274 H -0.64951 1.24674 0.60256 H -0.21005 -0.19759 1.49283 H 0.64951 -1.24674 -0.60256 H 0.21005 0.19759 -1.49283 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 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) 1.5528 estimate D2E/DX2 ! ! R2 R(1,3) 1.0848 estimate D2E/DX2 ! ! R3 R(1,4) 1.0856 estimate D2E/DX2 ! ! R4 R(1,7) 1.5089 estimate D2E/DX2 ! ! R5 R(2,5) 1.0848 estimate D2E/DX2 ! ! R6 R(2,6) 1.0856 estimate D2E/DX2 ! ! R7 R(2,12) 1.5089 estimate D2E/DX2 ! ! R8 R(7,8) 1.3161 estimate D2E/DX2 ! ! R9 R(7,9) 1.0769 estimate D2E/DX2 ! ! R10 R(8,10) 1.0734 estimate D2E/DX2 ! ! R11 R(8,11) 1.0746 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) 109.4122 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.3445 estimate D2E/DX2 ! ! A3 A(2,1,7) 111.3488 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.715 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.9611 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.9726 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.4122 estimate D2E/DX2 ! ! A8 A(1,2,6) 108.3445 estimate D2E/DX2 ! ! A9 A(1,2,12) 111.3488 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.715 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.9611 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.9726 estimate D2E/DX2 ! ! A13 A(1,7,8) 124.8058 estimate D2E/DX2 ! ! A14 A(1,7,9) 115.5066 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.6796 estimate D2E/DX2 ! ! A16 A(7,8,10) 121.8675 estimate D2E/DX2 ! ! A17 A(7,8,11) 121.8227 estimate D2E/DX2 ! ! A18 A(10,8,11) 116.3095 estimate D2E/DX2 ! ! A19 A(2,12,13) 124.8058 estimate D2E/DX2 ! ! A20 A(2,12,14) 115.5066 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6796 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) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -62.8228 estimate D2E/DX2 ! ! D3 D(3,1,2,12) 58.2398 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 62.8228 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D6 D(4,1,2,12) -58.9374 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -58.2398 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 58.9374 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -114.6688 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 64.2899 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 6.7722 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -174.2691 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 125.2257 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -55.8156 estimate D2E/DX2 ! ! D16 D(1,2,12,13) 114.6688 estimate D2E/DX2 ! ! D17 D(1,2,12,14) -64.2899 estimate D2E/DX2 ! ! D18 D(5,2,12,13) -6.7722 estimate D2E/DX2 ! ! D19 D(5,2,12,14) 174.2691 estimate D2E/DX2 ! ! D20 D(6,2,12,13) -125.2257 estimate D2E/DX2 ! ! D21 D(6,2,12,14) 55.8156 estimate D2E/DX2 ! ! D22 D(1,7,8,10) 179.1081 estimate D2E/DX2 ! ! D23 D(1,7,8,11) -1.0921 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.1899 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 179.9897 estimate D2E/DX2 ! ! D26 D(2,12,13,15) -179.1081 estimate D2E/DX2 ! ! D27 D(2,12,13,16) 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 -0.543872 0.169748 0.527397 2 6 0 0.543872 -0.169748 -0.527397 3 1 0 -0.649511 1.246742 0.602559 4 1 0 -0.210047 -0.197586 1.492832 5 1 0 0.649511 -1.246742 -0.602559 6 1 0 0.210047 0.197586 -1.492832 7 6 0 -1.870200 -0.454176 0.169087 8 6 0 -2.956243 0.218949 -0.146530 9 1 0 -1.890260 -1.530906 0.165356 10 1 0 -3.872959 -0.274552 -0.407748 11 1 0 -2.974881 1.293409 -0.153823 12 6 0 1.870200 0.454176 -0.169087 13 6 0 2.956243 -0.218949 0.146530 14 1 0 1.890260 1.530906 -0.165356 15 1 0 3.872959 0.274552 0.407748 16 1 0 2.974881 -1.293409 0.153823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552751 0.000000 3 H 1.084770 2.169656 0.000000 4 H 1.085559 2.156500 1.752655 0.000000 5 H 2.169656 1.084770 3.058959 2.496043 0.000000 6 H 2.156500 1.085559 2.496043 3.040860 1.752655 7 C 1.508911 2.528583 2.138013 2.138749 2.751825 8 C 2.505221 3.542167 2.634104 3.225306 3.918887 9 H 2.199104 2.873614 3.073424 2.522509 2.668498 10 H 3.486362 4.419694 3.704817 4.127354 4.629885 11 H 2.763418 3.829100 2.445739 3.546667 4.448589 12 C 2.528583 1.508911 2.751825 2.741203 2.138013 13 C 3.542167 2.505221 3.918887 3.440694 2.634104 14 H 2.873614 2.199104 2.668498 3.185681 3.073424 15 H 4.419694 3.486362 4.629885 4.251030 3.704817 16 H 3.829100 2.763418 4.448589 3.624574 2.445739 6 7 8 9 10 6 H 0.000000 7 C 2.741203 0.000000 8 C 3.440694 1.316131 0.000000 9 H 3.185681 1.076923 2.072579 0.000000 10 H 4.251030 2.091900 1.073381 2.416189 0.000000 11 H 3.624574 2.092521 1.074646 3.042209 1.824698 12 C 2.138749 3.863943 4.832224 4.265379 5.794125 13 C 3.225306 4.832224 5.935919 5.020974 6.851884 14 H 2.522509 4.265379 5.020974 4.876104 6.044264 15 H 4.127354 5.794125 6.851884 6.044264 7.808060 16 H 3.546667 4.917251 6.128268 4.870948 6.945959 11 12 13 14 15 11 H 0.000000 12 C 4.917251 0.000000 13 C 6.128268 1.316131 0.000000 14 H 4.870948 1.076923 2.072579 0.000000 15 H 6.945959 2.091900 1.073381 2.416189 0.000000 16 H 6.495071 2.092521 1.074646 3.042209 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543872 0.169748 0.527397 2 6 0 0.543872 -0.169748 -0.527397 3 1 0 -0.649511 1.246742 0.602559 4 1 0 -0.210047 -0.197586 1.492832 5 1 0 0.649511 -1.246742 -0.602559 6 1 0 0.210047 0.197586 -1.492832 7 6 0 -1.870200 -0.454176 0.169087 8 6 0 -2.956243 0.218949 -0.146530 9 1 0 -1.890260 -1.530906 0.165356 10 1 0 -3.872959 -0.274552 -0.407748 11 1 0 -2.974881 1.293409 -0.153823 12 6 0 1.870200 0.454176 -0.169087 13 6 0 2.956243 -0.218949 0.146530 14 1 0 1.890260 1.530906 -0.165356 15 1 0 3.872959 0.274552 0.407748 16 1 0 2.974881 -1.293409 0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053347 1.3639171 1.3466845 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 213.0977262643 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) = -234.609553569 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 -- 2.61165 2.64068 2.79178 2.80635 2.87305 Alpha virt. eigenvalues -- 2.94869 4.11925 4.14382 4.19010 4.33367 Alpha virt. eigenvalues -- 4.40023 4.51780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051638 0.355128 0.369324 0.364680 -0.038302 -0.043135 2 C 0.355128 5.051638 -0.038302 -0.043135 0.369324 0.364680 3 H 0.369324 -0.038302 0.594860 -0.035777 0.005537 -0.004714 4 H 0.364680 -0.043135 -0.035777 0.592128 -0.004714 0.006385 5 H -0.038302 0.369324 0.005537 -0.004714 0.594860 -0.035777 6 H -0.043135 0.364680 -0.004714 0.006385 -0.035777 0.592128 7 C 0.389212 -0.043173 -0.037344 -0.031327 -0.002162 0.000363 8 C -0.032578 -0.002432 -0.007220 0.001488 0.000078 0.002030 9 H -0.057387 -0.001888 0.005550 -0.002378 0.003953 -0.000183 10 H 0.005339 -0.000113 0.000047 -0.000224 0.000005 -0.000066 11 H -0.013614 0.000234 0.007242 0.000174 0.000025 0.000101 12 C -0.043173 0.389212 -0.002162 0.000363 -0.037344 -0.031327 13 C -0.002432 -0.032578 0.000078 0.002030 -0.007220 0.001488 14 H -0.001888 -0.057387 0.003953 -0.000183 0.005550 -0.002378 15 H -0.000113 0.005339 0.000005 -0.000066 0.000047 -0.000224 16 H 0.000234 -0.013614 0.000025 0.000101 0.007242 0.000174 7 8 9 10 11 12 1 C 0.389212 -0.032578 -0.057387 0.005339 -0.013614 -0.043173 2 C -0.043173 -0.002432 -0.001888 -0.000113 0.000234 0.389212 3 H -0.037344 -0.007220 0.005550 0.000047 0.007242 -0.002162 4 H -0.031327 0.001488 -0.002378 -0.000224 0.000174 0.000363 5 H -0.002162 0.000078 0.003953 0.000005 0.000025 -0.037344 6 H 0.000363 0.002030 -0.000183 -0.000066 0.000101 -0.031327 7 C 4.758323 0.696101 0.368939 -0.024941 -0.035491 0.004245 8 C 0.696101 4.993767 -0.049096 0.366701 0.370517 -0.000024 9 H 0.368939 -0.049096 0.610590 -0.008986 0.006652 0.000007 10 H -0.024941 0.366701 -0.008986 0.570548 -0.045747 0.000002 11 H -0.035491 0.370517 0.006652 -0.045747 0.575950 -0.000013 12 C 0.004245 -0.000024 0.000007 0.000002 -0.000013 4.758323 13 C -0.000024 -0.000002 0.000001 0.000000 0.000000 0.696101 14 H 0.000007 0.000001 0.000006 0.000000 0.000000 0.368939 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024941 16 H -0.000013 0.000000 0.000000 0.000000 0.000000 -0.035491 13 14 15 16 1 C -0.002432 -0.001888 -0.000113 0.000234 2 C -0.032578 -0.057387 0.005339 -0.013614 3 H 0.000078 0.003953 0.000005 0.000025 4 H 0.002030 -0.000183 -0.000066 0.000101 5 H -0.007220 0.005550 0.000047 0.007242 6 H 0.001488 -0.002378 -0.000224 0.000174 7 C -0.000024 0.000007 0.000002 -0.000013 8 C -0.000002 0.000001 0.000000 0.000000 9 H 0.000001 0.000006 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 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 -0.302932 2 C -0.302932 3 H 0.138898 4 H 0.150458 5 H 0.138898 6 H 0.150458 7 C -0.042718 8 C -0.339331 9 H 0.124220 10 H 0.137433 11 H 0.133970 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 -0.013575 2 C -0.013575 7 C 0.081503 8 C -0.067927 12 C 0.081503 13 C -0.067927 Electronic spatial extent (au): = 908.1604 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= -40.3329 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= -1014.9048 YYYY= -98.7789 ZZZZ= -86.3311 XXXY= 6.2961 XXXZ= 27.8052 YYYX= -0.9407 YYYZ= -0.2305 ZZZX= -0.1016 ZZZY= -1.1441 XXYY= -182.6309 XXZZ= -209.6562 YYZZ= -33.1645 XXYZ= 1.1650 YYXZ= 0.2581 ZZXY= 0.1613 N-N= 2.130977262643D+02 E-N=-9.683960958732D+02 KE= 2.325014152193D+02 Symmetry AG KE= 1.178149107547D+02 Symmetry AU KE= 1.146865044646D+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 -0.003629541 -0.008502772 -0.012468412 2 6 0.003629541 0.008502772 0.012468412 3 1 -0.000976686 0.008106390 0.001389129 4 1 0.002818771 -0.002102757 0.007751578 5 1 0.000976686 -0.008106390 -0.001389129 6 1 -0.002818771 0.002102757 -0.007751578 7 6 0.019031378 0.001583897 0.007155014 8 6 -0.010371411 0.004733250 -0.002938603 9 1 -0.000418771 -0.010244196 -0.000312326 10 1 -0.008655020 -0.004418804 -0.002542753 11 1 -0.000138954 0.010014510 0.000023865 12 6 -0.019031378 -0.001583897 -0.007155014 13 6 0.010371411 -0.004733250 0.002938603 14 1 0.000418771 0.010244196 0.000312326 15 1 0.008655020 0.004418804 0.002542753 16 1 0.000138954 -0.010014510 -0.000023865 ------------------------------------------------------------------- Cartesian Forces: Max 0.019031378 RMS 0.007196389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022406251 RMS 0.005333515 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=-4.26744652D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02375341 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 2.47D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93427 0.00014 0.00000 0.00050 0.00050 2.93477 R2 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R3 2.05141 0.00847 0.00000 0.02369 0.02369 2.07510 R4 2.85143 -0.00053 0.00000 -0.00167 -0.00167 2.84976 R5 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R6 2.05141 0.00847 0.00000 0.02369 0.02369 2.07510 R7 2.85143 -0.00053 0.00000 -0.00167 -0.00167 2.84976 R8 2.48713 0.02241 0.00000 0.03538 0.03538 2.52251 R9 2.03509 0.01025 0.00000 0.02786 0.02786 2.06295 R10 2.02840 0.01004 0.00000 0.02697 0.02697 2.05537 R11 2.03079 0.01002 0.00000 0.02701 0.02701 2.05780 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 1.90960 -0.00025 0.00000 0.00231 0.00228 1.91188 A2 1.89097 -0.00105 0.00000 -0.00485 -0.00487 1.88610 A3 1.94340 0.00303 0.00000 0.01629 0.01626 1.95966 A4 1.87998 -0.00008 0.00000 -0.00971 -0.00973 1.87025 A5 1.91918 -0.00118 0.00000 -0.00417 -0.00424 1.91495 A6 1.91938 -0.00057 0.00000 -0.00071 -0.00072 1.91867 A7 1.90960 -0.00025 0.00000 0.00231 0.00228 1.91188 A8 1.89097 -0.00105 0.00000 -0.00485 -0.00487 1.88610 A9 1.94340 0.00303 0.00000 0.01629 0.01626 1.95966 A10 1.87998 -0.00008 0.00000 -0.00971 -0.00973 1.87025 A11 1.91918 -0.00118 0.00000 -0.00417 -0.00424 1.91495 A12 1.91938 -0.00057 0.00000 -0.00071 -0.00072 1.91867 A13 2.17827 0.00160 0.00000 0.00714 0.00714 2.18541 A14 2.01597 -0.00051 0.00000 -0.00178 -0.00178 2.01419 A15 2.08880 -0.00110 0.00000 -0.00540 -0.00540 2.08340 A16 2.12699 0.00034 0.00000 0.00209 0.00209 2.12907 A17 2.12621 -0.00023 0.00000 -0.00141 -0.00141 2.12480 A18 2.02998 -0.00011 0.00000 -0.00068 -0.00068 2.02931 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09646 -0.00083 0.00000 -0.01309 -0.01310 -1.10957 D3 1.01648 -0.00033 0.00000 -0.00701 -0.00705 1.00943 D4 1.09646 0.00083 0.00000 0.01309 0.01310 1.10957 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02865 0.00049 0.00000 0.00608 0.00605 -1.02260 D7 -1.01648 0.00033 0.00000 0.00701 0.00705 -1.00943 D8 1.02865 -0.00049 0.00000 -0.00608 -0.00605 1.02260 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.00135 -0.00030 0.00000 -0.01195 -0.01194 -2.01328 D11 1.12207 -0.00036 0.00000 -0.01469 -0.01468 1.10739 D12 0.11820 0.00060 0.00000 -0.00105 -0.00106 0.11714 D13 -3.04157 0.00054 0.00000 -0.00379 -0.00380 -3.04537 D14 2.18560 -0.00056 0.00000 -0.01593 -0.01594 2.16967 D15 -0.97417 -0.00062 0.00000 -0.01867 -0.01868 -0.99284 D16 2.00135 0.00030 0.00000 0.01195 0.01194 2.01328 D17 -1.12207 0.00036 0.00000 0.01469 0.01468 -1.10739 D18 -0.11820 -0.00060 0.00000 0.00105 0.00106 -0.11714 D19 3.04157 -0.00054 0.00000 0.00379 0.00380 3.04537 D20 -2.18560 0.00056 0.00000 0.01593 0.01594 -2.16967 D21 0.97417 0.00062 0.00000 0.01867 0.01868 0.99284 D22 3.12603 -0.00009 0.00000 -0.00313 -0.00313 3.12290 D23 -0.01906 -0.00010 0.00000 -0.00328 -0.00328 -0.02234 D24 0.00331 -0.00004 0.00000 -0.00033 -0.00033 0.00299 D25 3.14141 -0.00004 0.00000 -0.00048 -0.00048 3.14093 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 0.005334 0.000300 NO Maximum Displacement 0.078497 0.001800 NO RMS Displacement 0.023719 0.001200 NO Predicted change in Energy=-2.160861D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551348 0.169117 0.519978 2 6 0 0.551348 -0.169117 -0.519978 3 1 0 -0.661059 1.257789 0.597533 4 1 0 -0.216901 -0.193467 1.501047 5 1 0 0.661059 -1.257789 -0.597533 6 1 0 0.216901 0.193467 -1.501047 7 6 0 -1.879457 -0.452292 0.167669 8 6 0 -2.986867 0.224054 -0.145430 9 1 0 -1.898202 -1.543762 0.158838 10 1 0 -3.914498 -0.279345 -0.408261 11 1 0 -3.011691 1.312708 -0.148376 12 6 0 1.879457 0.452292 -0.167669 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 3.011691 -1.312708 0.148376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553013 0.000000 3 H 1.096931 2.180556 0.000000 4 H 1.098097 2.162254 1.766284 0.000000 5 H 2.180556 1.096931 3.082907 2.511500 0.000000 6 H 2.162254 1.098097 2.511500 3.057854 1.766284 7 C 1.508027 2.542018 2.143281 2.146854 2.772829 8 C 2.525379 3.579641 2.651412 3.249296 3.963284 9 H 2.208709 2.889764 3.093811 2.539999 2.683971 10 H 3.517602 4.468602 3.736210 4.162338 4.682830 11 H 2.794241 3.876743 2.466752 3.577710 4.505362 12 C 2.542018 1.508027 2.772829 2.756144 2.143281 13 C 3.579641 2.525379 3.963284 3.478902 2.651412 14 H 2.889764 2.208709 2.683971 3.201069 3.093811 15 H 4.468602 3.517602 4.682830 4.299557 3.736210 16 H 3.876743 2.794241 4.505362 3.675081 2.466752 6 7 8 9 10 6 H 0.000000 7 C 2.756144 0.000000 8 C 3.478902 1.334853 0.000000 9 H 3.201069 1.091666 2.098319 0.000000 10 H 4.299557 2.122027 1.087653 2.446589 0.000000 11 H 3.675081 2.120628 1.088941 3.081178 1.848576 12 C 2.146854 3.880741 4.871724 4.285038 5.844920 13 C 3.249296 4.871724 5.997574 5.060208 6.923761 14 H 2.539999 4.285038 5.060208 4.903714 6.097000 15 H 4.162338 5.844920 6.923761 6.097000 7.891262 16 H 3.577710 4.966287 6.199246 4.915338 7.024939 11 12 13 14 15 11 H 0.000000 12 C 4.966287 0.000000 13 C 6.199246 1.334853 0.000000 14 H 4.915338 1.091666 2.098319 0.000000 15 H 7.024939 2.122027 1.087653 2.446589 0.000000 16 H 6.577385 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 -0.551348 0.169117 0.519978 2 6 0 0.551348 -0.169117 -0.519978 3 1 0 -0.661059 1.257789 0.597533 4 1 0 -0.216901 -0.193467 1.501047 5 1 0 0.661059 -1.257789 -0.597533 6 1 0 0.216901 0.193467 -1.501047 7 6 0 -1.879457 -0.452292 0.167669 8 6 0 -2.986867 0.224054 -0.145430 9 1 0 -1.898202 -1.543762 0.158838 10 1 0 -3.914498 -0.279345 -0.408261 11 1 0 -3.011691 1.312708 -0.148376 12 6 0 1.879457 0.452292 -0.167669 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 3.011691 -1.312708 0.148376 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8669270 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 211.4157453786 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\react_anti_631g.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) = -234.611618622 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 -0.001045625 -0.001729740 -0.002969742 2 6 0.001045625 0.001729740 0.002969742 3 1 0.000190713 0.000443660 0.000372482 4 1 -0.000044785 0.000275211 0.000768625 5 1 -0.000190713 -0.000443660 -0.000372482 6 1 0.000044785 -0.000275211 -0.000768625 7 6 0.000947834 0.001802072 0.000340291 8 6 0.000555046 -0.000966212 0.000252806 9 1 -0.000666110 -0.000004011 -0.000381472 10 1 0.000527307 -0.000035495 0.000313744 11 1 0.000346505 -0.000284656 0.000039062 12 6 -0.000947834 -0.001802072 -0.000340291 13 6 -0.000555046 0.000966212 -0.000252806 14 1 0.000666110 0.000004011 0.000381472 15 1 -0.000527307 0.000035495 -0.000313744 16 1 -0.000346505 0.000284656 -0.000039062 ------------------------------------------------------------------- Cartesian Forces: Max 0.002969742 RMS 0.000928305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001979163 RMS 0.000582264 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=-9.93933485D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01795. Iteration 1 RMS(Cart)= 0.00896567 RMS(Int)= 0.00003475 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 1.82D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93477 -0.00153 -0.00001 -0.00546 -0.00547 2.92930 R2 2.07290 0.00045 -0.00041 0.00212 0.00171 2.07461 R3 2.07510 0.00058 -0.00043 0.00252 0.00210 2.07720 R4 2.84976 -0.00185 0.00003 -0.00583 -0.00580 2.84395 R5 2.07290 0.00045 -0.00041 0.00212 0.00171 2.07461 R6 2.07510 0.00058 -0.00043 0.00252 0.00210 2.07720 R7 2.84976 -0.00185 0.00003 -0.00583 -0.00580 2.84395 R8 2.52251 -0.00198 -0.00064 -0.00173 -0.00236 2.52014 R9 2.06295 0.00002 -0.00050 0.00112 0.00062 2.06357 R10 2.05537 -0.00051 -0.00048 -0.00033 -0.00081 2.05456 R11 2.05780 -0.00029 -0.00048 0.00025 -0.00023 2.05756 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 1.91188 -0.00009 -0.00004 0.00032 0.00027 1.91216 A2 1.88610 0.00012 0.00009 0.00116 0.00125 1.88735 A3 1.95966 0.00036 -0.00029 0.00339 0.00309 1.96275 A4 1.87025 -0.00024 0.00017 -0.00541 -0.00523 1.86502 A5 1.91495 0.00003 0.00008 0.00124 0.00131 1.91626 A6 1.91867 -0.00021 0.00001 -0.00112 -0.00111 1.91755 A7 1.91188 -0.00009 -0.00004 0.00032 0.00027 1.91216 A8 1.88610 0.00012 0.00009 0.00116 0.00125 1.88735 A9 1.95966 0.00036 -0.00029 0.00339 0.00309 1.96275 A10 1.87025 -0.00024 0.00017 -0.00541 -0.00523 1.86502 A11 1.91495 0.00003 0.00008 0.00124 0.00131 1.91626 A12 1.91867 -0.00021 0.00001 -0.00112 -0.00111 1.91755 A13 2.18541 0.00001 -0.00013 0.00031 0.00018 2.18559 A14 2.01419 0.00076 0.00003 0.00464 0.00467 2.01886 A15 2.08340 -0.00077 0.00010 -0.00489 -0.00479 2.07861 A16 2.12907 -0.00019 -0.00004 -0.00107 -0.00111 2.12796 A17 2.12480 -0.00025 0.00003 -0.00161 -0.00159 2.12321 A18 2.02931 0.00044 0.00001 0.00268 0.00269 2.03199 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.10957 -0.00027 0.00024 -0.00562 -0.00539 -1.11495 D3 1.00943 -0.00022 0.00013 -0.00409 -0.00397 1.00546 D4 1.10957 0.00027 -0.00024 0.00562 0.00539 1.11495 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02260 0.00005 -0.00011 0.00153 0.00142 -1.02118 D7 -1.00943 0.00022 -0.00013 0.00409 0.00397 -1.00546 D8 1.02260 -0.00005 0.00011 -0.00153 -0.00142 1.02118 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.01328 -0.00010 0.00021 -0.01788 -0.01767 -2.03096 D11 1.10739 -0.00005 0.00026 -0.01461 -0.01435 1.09304 D12 0.11714 0.00005 0.00002 -0.01430 -0.01428 0.10286 D13 -3.04537 0.00010 0.00007 -0.01103 -0.01096 -3.05633 D14 2.16967 -0.00035 0.00029 -0.02081 -0.02053 2.14913 D15 -0.99284 -0.00030 0.00034 -0.01755 -0.01721 -1.01006 D16 2.01328 0.00010 -0.00021 0.01788 0.01767 2.03096 D17 -1.10739 0.00005 -0.00026 0.01461 0.01435 -1.09304 D18 -0.11714 -0.00005 -0.00002 0.01430 0.01428 -0.10286 D19 3.04537 -0.00010 -0.00007 0.01103 0.01096 3.05633 D20 -2.16967 0.00035 -0.00029 0.02081 0.02053 -2.14913 D21 0.99284 0.00030 -0.00034 0.01755 0.01721 1.01006 D22 3.12290 0.00017 0.00006 0.00593 0.00598 3.12887 D23 -0.02234 0.00008 0.00006 0.00316 0.00321 -0.01913 D24 0.00299 0.00010 0.00001 0.00243 0.00245 0.00543 D25 3.14093 0.00001 0.00001 -0.00033 -0.00032 3.14061 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 0.025782 0.001800 NO RMS Displacement 0.008967 0.001200 NO Predicted change in Energy=-5.127611D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.554035 0.171583 0.514121 2 6 0 0.554035 -0.171583 -0.514121 3 1 0 -0.662832 1.261569 0.587156 4 1 0 -0.226174 -0.182920 1.501588 5 1 0 0.662832 -1.261569 -0.587156 6 1 0 0.226174 0.182920 -1.501588 7 6 0 -1.878304 -0.450248 0.161232 8 6 0 -2.988063 0.223962 -0.142696 9 1 0 -1.899034 -1.541925 0.145195 10 1 0 -3.915189 -0.281558 -0.401430 11 1 0 -3.014407 1.312453 -0.138906 12 6 0 1.878304 0.450248 -0.161232 13 6 0 2.988063 -0.223962 0.142696 14 1 0 1.899034 1.541925 -0.145195 15 1 0 3.915189 0.281558 0.401430 16 1 0 3.014407 -1.312453 0.138906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550117 0.000000 3 H 1.097834 2.178876 0.000000 4 H 1.099208 2.161466 1.764484 0.000000 5 H 2.178876 1.097834 3.082632 2.513298 0.000000 6 H 2.161466 1.099208 2.513298 3.059007 1.764484 7 C 1.504956 2.539691 2.142218 2.144190 2.770505 8 C 2.521635 3.583416 2.648775 3.239946 3.966532 9 H 2.209353 2.886189 3.095659 2.546598 2.679197 10 H 3.512966 4.471998 3.733145 4.152113 4.685424 11 H 2.789526 3.882902 2.461637 3.563931 4.510942 12 C 2.539691 1.504956 2.770505 2.755849 2.142218 13 C 3.583416 2.521635 3.966532 3.489927 2.648775 14 H 2.886189 2.209353 2.679197 3.194291 3.095659 15 H 4.471998 3.512966 4.685424 4.310102 3.733145 16 H 3.882902 2.789526 4.510942 3.692439 2.461637 6 7 8 9 10 6 H 0.000000 7 C 2.755849 0.000000 8 C 3.489927 1.333602 0.000000 9 H 3.194291 1.091992 2.094569 0.000000 10 H 4.310102 2.119893 1.087225 2.439714 0.000000 11 H 3.692439 2.118472 1.088816 3.077701 1.849648 12 C 2.144190 3.876464 4.871660 4.281464 5.844467 13 C 3.239946 4.871660 5.999680 5.061695 6.924903 14 H 2.546598 4.281464 5.061695 4.900999 6.098848 15 H 4.152113 5.844467 6.924903 6.098848 7.891547 16 H 3.563931 4.968150 6.202379 4.918800 7.026664 11 12 13 14 15 11 H 0.000000 12 C 4.968150 0.000000 13 C 6.202379 1.333602 0.000000 14 H 4.918800 1.091992 2.094569 0.000000 15 H 7.026664 2.119893 1.087225 2.439714 0.000000 16 H 6.581329 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 -0.554035 0.171583 0.514121 2 6 0 0.554035 -0.171583 -0.514121 3 1 0 -0.662832 1.261569 0.587156 4 1 0 -0.226174 -0.182920 1.501588 5 1 0 0.662832 -1.261569 -0.587156 6 1 0 0.226174 0.182920 -1.501588 7 6 0 -1.878304 -0.450248 0.161232 8 6 0 -2.988063 0.223962 -0.142696 9 1 0 -1.899034 -1.541925 0.145195 10 1 0 -3.915189 -0.281558 -0.401430 11 1 0 -3.014407 1.312453 -0.138906 12 6 0 1.878304 0.450248 -0.161232 13 6 0 2.988063 -0.223962 0.142696 14 1 0 1.899034 1.541925 -0.145195 15 1 0 3.915189 0.281558 0.401430 16 1 0 3.014407 -1.312453 0.138906 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0099108 1.3408936 1.3220117 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 211.5661757886 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\react_anti_631g.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 -0.000121609 -0.000553695 -0.000958123 2 6 0.000121609 0.000553695 0.000958123 3 1 0.000020500 -0.000016091 0.000096420 4 1 -0.000048507 0.000182476 0.000194221 5 1 -0.000020500 0.000016091 -0.000096420 6 1 0.000048507 -0.000182476 -0.000194221 7 6 0.000284928 0.000298553 0.000182420 8 6 -0.000273701 -0.000061292 0.000123100 9 1 -0.000113226 0.000136216 -0.000186699 10 1 0.000233256 0.000049717 0.000097931 11 1 0.000070447 -0.000192878 -0.000052376 12 6 -0.000284928 -0.000298553 -0.000182420 13 6 0.000273701 0.000061292 -0.000123100 14 1 0.000113226 -0.000136216 0.000186699 15 1 -0.000233256 -0.000049717 -0.000097931 16 1 -0.000070447 0.000192878 0.000052376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000958123 RMS 0.000273690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000405874 RMS 0.000141865 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 1.8093D-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=-4.74085677D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51009 -0.51009 Iteration 1 RMS(Cart)= 0.01156279 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 4.36D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92930 -0.00041 -0.00279 -0.00028 -0.00307 2.92622 R2 2.07461 -0.00001 0.00087 -0.00039 0.00048 2.07508 R3 2.07720 0.00010 0.00107 -0.00004 0.00103 2.07823 R4 2.84395 -0.00031 -0.00296 0.00056 -0.00240 2.84155 R5 2.07461 -0.00001 0.00087 -0.00039 0.00048 2.07508 R6 2.07720 0.00010 0.00107 -0.00004 0.00103 2.07823 R7 2.84395 -0.00031 -0.00296 0.00056 -0.00240 2.84155 R8 2.52014 -0.00017 -0.00121 0.00086 -0.00034 2.51980 R9 2.06357 -0.00013 0.00031 -0.00044 -0.00013 2.06344 R10 2.05456 -0.00025 -0.00041 -0.00041 -0.00082 2.05373 R11 2.05756 -0.00019 -0.00012 -0.00041 -0.00053 2.05704 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 1.91216 -0.00003 0.00014 0.00040 0.00053 1.91269 A2 1.88735 -0.00004 0.00064 -0.00017 0.00047 1.88782 A3 1.96275 0.00033 0.00158 0.00213 0.00370 1.96645 A4 1.86502 -0.00007 -0.00267 -0.00135 -0.00403 1.86100 A5 1.91626 -0.00011 0.00067 -0.00106 -0.00040 1.91586 A6 1.91755 -0.00010 -0.00057 -0.00011 -0.00069 1.91687 A7 1.91216 -0.00003 0.00014 0.00040 0.00053 1.91269 A8 1.88735 -0.00004 0.00064 -0.00017 0.00047 1.88782 A9 1.96275 0.00033 0.00158 0.00213 0.00370 1.96645 A10 1.86502 -0.00007 -0.00267 -0.00135 -0.00403 1.86100 A11 1.91626 -0.00011 0.00067 -0.00106 -0.00040 1.91586 A12 1.91755 -0.00010 -0.00057 -0.00011 -0.00069 1.91687 A13 2.18559 0.00016 0.00009 0.00110 0.00119 2.18678 A14 2.01886 0.00009 0.00238 -0.00065 0.00173 2.02059 A15 2.07861 -0.00024 -0.00245 -0.00044 -0.00289 2.07572 A16 2.12796 -0.00006 -0.00057 -0.00019 -0.00076 2.12720 A17 2.12321 -0.00002 -0.00081 0.00038 -0.00043 2.12278 A18 2.03199 0.00008 0.00137 -0.00018 0.00119 2.03319 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11495 -0.00011 -0.00275 -0.00149 -0.00424 -1.11920 D3 1.00546 -0.00006 -0.00202 -0.00038 -0.00241 1.00305 D4 1.11495 0.00011 0.00275 0.00149 0.00424 1.11920 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.02118 0.00006 0.00072 0.00111 0.00183 -1.01935 D7 -1.00546 0.00006 0.00202 0.00038 0.00241 -1.00305 D8 1.02118 -0.00006 -0.00072 -0.00111 -0.00183 1.01935 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.03096 -0.00009 -0.00901 -0.01275 -0.02176 -2.05272 D11 1.09304 -0.00007 -0.00732 -0.01251 -0.01983 1.07321 D12 0.10286 0.00002 -0.00728 -0.01153 -0.01882 0.08404 D13 -3.05633 0.00003 -0.00559 -0.01129 -0.01688 -3.07321 D14 2.14913 -0.00019 -0.01047 -0.01387 -0.02435 2.12479 D15 -1.01006 -0.00017 -0.00878 -0.01364 -0.02241 -1.03247 D16 2.03096 0.00009 0.00901 0.01275 0.02176 2.05272 D17 -1.09304 0.00007 0.00732 0.01251 0.01983 -1.07321 D18 -0.10286 -0.00002 0.00728 0.01153 0.01882 -0.08404 D19 3.05633 -0.00003 0.00559 0.01129 0.01688 3.07321 D20 -2.14913 0.00019 0.01047 0.01387 0.02435 -2.12479 D21 1.01006 0.00017 0.00878 0.01364 0.02241 1.03247 D22 3.12887 0.00004 0.00305 -0.00008 0.00296 3.13184 D23 -0.01913 0.00007 0.00164 0.00236 0.00399 -0.01514 D24 0.00543 0.00002 0.00125 -0.00032 0.00093 0.00636 D25 3.14061 0.00005 -0.00016 0.00212 0.00196 -3.14061 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=-1.682085D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557556 0.175178 0.507839 2 6 0 0.557556 -0.175178 -0.507839 3 1 0 -0.666186 1.265896 0.573619 4 1 0 -0.236767 -0.169621 1.501652 5 1 0 0.666186 -1.265896 -0.573619 6 1 0 0.236767 0.169621 -1.501652 7 6 0 -1.879916 -0.447265 0.154293 8 6 0 -2.993965 0.224545 -0.138241 9 1 0 -1.899088 -1.538713 0.128422 10 1 0 -3.919722 -0.283354 -0.395386 11 1 0 -3.024019 1.312608 -0.126862 12 6 0 1.879916 0.447265 -0.154293 13 6 0 2.993965 -0.224545 0.138241 14 1 0 1.899088 1.538713 -0.128422 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 1.548491 0.000000 3 H 1.098086 2.178024 0.000000 4 H 1.099753 2.160794 1.762485 0.000000 5 H 2.178024 1.098086 3.082424 2.514735 0.000000 6 H 2.160794 1.099753 2.514735 3.059273 1.762485 7 C 1.503684 2.540417 2.141003 2.142988 2.771759 8 C 2.521100 3.593004 2.647586 3.232144 3.975886 9 H 2.209319 2.880825 3.095816 2.554111 2.673560 10 H 3.511443 4.479996 3.731574 4.144375 4.693369 11 H 2.789271 3.896964 2.460128 3.552158 4.523923 12 C 2.540417 1.503684 2.771759 2.757362 2.141003 13 C 3.593004 2.521100 3.975886 3.507069 2.647586 14 H 2.880825 2.209319 2.673560 3.183932 3.095816 15 H 4.479996 3.511443 4.693369 4.324976 3.731574 16 H 3.896964 2.789271 4.523923 3.718762 2.460128 6 7 8 9 10 6 H 0.000000 7 C 2.757362 0.000000 8 C 3.507069 1.333420 0.000000 9 H 3.183932 1.091923 2.092593 0.000000 10 H 4.324976 2.118921 1.086790 2.435829 0.000000 11 H 3.718762 2.117822 1.088537 3.075820 1.849725 12 C 2.142988 3.877079 4.878993 4.278423 5.850447 13 C 3.232144 4.878993 6.011109 5.066468 6.934500 14 H 2.554111 4.278423 5.066468 4.895167 6.103258 15 H 4.144375 5.850447 6.934500 6.103258 7.899581 16 H 3.552158 4.979774 6.216852 4.928297 7.039009 11 12 13 14 15 11 H 0.000000 12 C 4.979774 0.000000 13 C 6.216852 1.333420 0.000000 14 H 4.928297 1.091923 2.092593 0.000000 15 H 7.039009 2.118921 1.086790 2.435829 0.000000 16 H 6.598098 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 -0.557556 0.175178 0.507839 2 6 0 0.557556 -0.175178 -0.507839 3 1 0 -0.666186 1.265896 0.573619 4 1 0 -0.236767 -0.169621 1.501652 5 1 0 0.666186 -1.265896 -0.573619 6 1 0 0.236767 0.169621 -1.501652 7 6 0 -1.879916 -0.447265 0.154293 8 6 0 -2.993965 0.224545 -0.138241 9 1 0 -1.899088 -1.538713 0.128422 10 1 0 -3.919722 -0.283354 -0.395386 11 1 0 -3.024019 1.312608 -0.126862 12 6 0 1.879916 0.447265 -0.154293 13 6 0 2.993965 -0.224545 0.138241 14 1 0 1.899088 1.538713 -0.128422 15 1 0 3.919722 0.283354 0.395386 16 1 0 3.024019 -1.312608 0.126862 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1767081 1.3373617 1.3176431 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 211.5455497652 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\react_anti_631g.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 0.000326071 0.000224196 0.000254815 2 6 -0.000326071 -0.000224196 -0.000254815 3 1 -0.000022256 -0.000068158 -0.000079522 4 1 -0.000067008 -0.000000564 -0.000047475 5 1 0.000022256 0.000068158 0.000079522 6 1 0.000067008 0.000000564 0.000047475 7 6 -0.000193799 -0.000250365 -0.000145882 8 6 -0.000032209 0.000151602 0.000066433 9 1 0.000114492 0.000030415 -0.000018768 10 1 -0.000037222 -0.000000482 0.000017142 11 1 -0.000048948 -0.000003304 -0.000031955 12 6 0.000193799 0.000250365 0.000145882 13 6 0.000032209 -0.000151602 -0.000066433 14 1 -0.000114492 -0.000030415 0.000018768 15 1 0.000037222 0.000000482 -0.000017142 16 1 0.000048948 0.000003304 0.000031955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326071 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 0.000230178 RMS 0.000063948 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=-6.94292986D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35660 -0.47940 0.12281 Iteration 1 RMS(Cart)= 0.00600133 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 2.67D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92622 0.00000 -0.00042 -0.00035 -0.00077 2.92545 R2 2.07508 -0.00007 -0.00004 0.00000 -0.00004 2.07504 R3 2.07823 -0.00006 0.00011 -0.00003 0.00008 2.07831 R4 2.84155 0.00023 -0.00014 0.00037 0.00022 2.84178 R5 2.07508 -0.00007 -0.00004 0.00000 -0.00004 2.07504 R6 2.07823 -0.00006 0.00011 -0.00003 0.00008 2.07831 R7 2.84155 0.00023 -0.00014 0.00037 0.00022 2.84178 R8 2.51980 0.00016 0.00017 -0.00004 0.00013 2.51993 R9 2.06344 -0.00003 -0.00012 0.00008 -0.00004 2.06340 R10 2.05373 0.00003 -0.00019 0.00018 -0.00002 2.05372 R11 2.05704 0.00000 -0.00016 0.00011 -0.00005 2.05699 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 1.91269 0.00002 0.00016 0.00012 0.00028 1.91297 A2 1.88782 0.00003 0.00001 0.00040 0.00041 1.88823 A3 1.96645 -0.00004 0.00094 -0.00076 0.00018 1.96663 A4 1.86100 0.00002 -0.00079 0.00068 -0.00011 1.86088 A5 1.91586 -0.00001 -0.00030 0.00009 -0.00021 1.91565 A6 1.91687 -0.00001 -0.00011 -0.00045 -0.00056 1.91631 A7 1.91269 0.00002 0.00016 0.00012 0.00028 1.91297 A8 1.88782 0.00003 0.00001 0.00040 0.00041 1.88823 A9 1.96645 -0.00004 0.00094 -0.00076 0.00018 1.96663 A10 1.86100 0.00002 -0.00079 0.00068 -0.00011 1.86088 A11 1.91586 -0.00001 -0.00030 0.00009 -0.00021 1.91565 A12 1.91687 -0.00001 -0.00011 -0.00045 -0.00056 1.91631 A13 2.18678 0.00000 0.00040 -0.00028 0.00012 2.18690 A14 2.02059 -0.00011 0.00004 -0.00035 -0.00031 2.02028 A15 2.07572 0.00011 -0.00044 0.00066 0.00022 2.07593 A16 2.12720 -0.00002 -0.00013 -0.00018 -0.00031 2.12689 A17 2.12278 0.00007 0.00004 0.00032 0.00036 2.12314 A18 2.03319 -0.00005 0.00010 -0.00015 -0.00005 2.03314 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11920 0.00005 -0.00085 0.00110 0.00025 -1.11895 D3 1.00305 0.00002 -0.00037 0.00032 -0.00005 1.00299 D4 1.11920 -0.00005 0.00085 -0.00110 -0.00025 1.11895 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01935 -0.00003 0.00048 -0.00078 -0.00030 -1.01965 D7 -1.00305 -0.00002 0.00037 -0.00032 0.00005 -1.00299 D8 1.01935 0.00003 -0.00048 0.00078 0.00030 1.01965 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.05272 -0.00005 -0.00559 -0.00621 -0.01180 -2.06452 D11 1.07321 -0.00002 -0.00531 -0.00427 -0.00958 1.06363 D12 0.08404 -0.00005 -0.00496 -0.00651 -0.01147 0.07257 D13 -3.07321 -0.00003 -0.00467 -0.00458 -0.00925 -3.08246 D14 2.12479 -0.00004 -0.00616 -0.00590 -0.01206 2.11273 D15 -1.03247 -0.00002 -0.00588 -0.00396 -0.00984 -1.04231 D16 2.05272 0.00005 0.00559 0.00621 0.01180 2.06452 D17 -1.07321 0.00002 0.00531 0.00427 0.00958 -1.06363 D18 -0.08404 0.00005 0.00496 0.00651 0.01147 -0.07257 D19 3.07321 0.00003 0.00467 0.00458 0.00925 3.08246 D20 -2.12479 0.00004 0.00616 0.00590 0.01206 -2.11273 D21 1.03247 0.00002 0.00588 0.00396 0.00984 1.04231 D22 3.13184 0.00003 0.00032 0.00231 0.00264 3.13448 D23 -0.01514 0.00003 0.00103 0.00113 0.00216 -0.01298 D24 0.00636 0.00001 0.00003 0.00033 0.00036 0.00672 D25 -3.14061 0.00000 0.00074 -0.00086 -0.00012 -3.14073 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=-2.401814D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558970 0.177536 0.505148 2 6 0 0.558970 -0.177536 -0.505148 3 1 0 -0.667572 1.268515 0.566105 4 1 0 -0.242025 -0.163214 1.501631 5 1 0 0.667572 -1.268515 -0.566105 6 1 0 0.242025 0.163214 -1.501631 7 6 0 -1.880644 -0.445873 0.150235 8 6 0 -2.996898 0.225008 -0.136277 9 1 0 -1.897573 -1.537226 0.120036 10 1 0 -3.922363 -0.283926 -0.392389 11 1 0 -3.029409 1.312920 -0.120371 12 6 0 1.880644 0.445873 -0.150235 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 0.392389 16 1 0 3.029409 -1.312920 0.120371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548084 0.000000 3 H 1.098064 2.177855 0.000000 4 H 1.099793 2.160777 1.762427 0.000000 5 H 2.177855 1.098064 3.082375 2.514874 0.000000 6 H 2.160777 1.099793 2.514874 3.059484 1.762427 7 C 1.503803 2.540324 2.140939 2.142718 2.771874 8 C 2.521343 3.597541 2.647264 3.228434 3.980415 9 H 2.209203 2.876493 3.095814 2.556864 2.668888 10 H 3.511543 4.484014 3.731280 4.140866 4.697563 11 H 2.789882 3.904610 2.459979 3.546741 4.531021 12 C 2.540324 1.503803 2.771874 2.757783 2.140939 13 C 3.597541 2.521343 3.980415 3.515484 2.647264 14 H 2.876493 2.209203 2.668888 3.177920 3.095814 15 H 4.484014 3.511543 4.697563 4.332721 3.731280 16 H 3.904610 2.789882 4.531021 3.732557 2.459979 6 7 8 9 10 6 H 0.000000 7 C 2.757783 0.000000 8 C 3.515484 1.333490 0.000000 9 H 3.177920 1.091902 2.092769 0.000000 10 H 4.332721 2.118793 1.086781 2.435799 0.000000 11 H 3.732557 2.118075 1.088513 3.076066 1.849669 12 C 2.142718 3.877212 4.882559 4.275587 5.853728 13 C 3.228434 4.882559 6.016842 5.067348 6.939678 14 H 2.556864 4.275587 5.067348 4.890094 6.104295 15 H 4.140866 5.853728 6.939678 6.104295 7.904306 16 H 3.546741 4.986109 6.224746 4.932085 7.046197 11 12 13 14 15 11 H 0.000000 12 C 4.986109 0.000000 13 C 6.224746 1.333490 0.000000 14 H 4.932085 1.091902 2.092769 0.000000 15 H 7.046197 2.118793 1.086781 2.435799 0.000000 16 H 6.607743 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 -0.558970 0.177536 0.505148 2 6 0 0.558970 -0.177536 -0.505148 3 1 0 -0.667572 1.268515 0.566105 4 1 0 -0.242025 -0.163214 1.501631 5 1 0 0.667572 -1.268515 -0.566105 6 1 0 0.242025 0.163214 -1.501631 7 6 0 -1.880644 -0.445873 0.150235 8 6 0 -2.996898 0.225008 -0.136277 9 1 0 -1.897573 -1.537226 0.120036 10 1 0 -3.922363 -0.283926 -0.392389 11 1 0 -3.029409 1.312920 -0.120371 12 6 0 1.880644 0.445873 -0.150235 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 0.392389 16 1 0 3.029409 -1.312920 0.120371 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2494256 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 211.5126918973 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\react_anti_631g.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 0.000179222 0.000183075 0.000217614 2 6 -0.000179222 -0.000183075 -0.000217614 3 1 -0.000015884 -0.000051524 -0.000055732 4 1 -0.000033540 -0.000017251 -0.000053012 5 1 0.000015884 0.000051524 0.000055732 6 1 0.000033540 0.000017251 0.000053012 7 6 -0.000224435 -0.000128848 -0.000049236 8 6 0.000029452 0.000045227 0.000062166 9 1 0.000080570 0.000015037 -0.000009788 10 1 -0.000041289 0.000005731 -0.000026455 11 1 -0.000024303 0.000003414 -0.000021691 12 6 0.000224435 0.000128848 0.000049236 13 6 -0.000029452 -0.000045227 -0.000062166 14 1 -0.000080570 -0.000015037 0.000009788 15 1 0.000041289 -0.000005731 0.000026455 16 1 0.000024303 -0.000003414 0.000021691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224435 RMS 0.000093483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193306 RMS 0.000045641 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 1.1256D-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=-3.15473454D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48429 -0.43197 -0.16025 0.10793 Iteration 1 RMS(Cart)= 0.00293310 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 1.83D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92545 0.00009 0.00006 0.00009 0.00015 2.92560 R2 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R3 2.07831 -0.00005 -0.00014 -0.00001 -0.00015 2.07816 R4 2.84178 0.00019 0.00061 0.00013 0.00074 2.84251 R5 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R6 2.07831 -0.00005 -0.00014 -0.00001 -0.00015 2.07816 R7 2.84178 0.00019 0.00061 0.00013 0.00074 2.84251 R8 2.51993 0.00005 0.00030 -0.00027 0.00003 2.51996 R9 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R10 2.05372 0.00004 0.00004 0.00008 0.00011 2.05383 R11 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 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 1.91297 0.00000 0.00013 -0.00003 0.00010 1.91307 A2 1.88823 0.00000 0.00009 0.00007 0.00016 1.88839 A3 1.96663 -0.00001 -0.00005 -0.00010 -0.00015 1.96648 A4 1.86088 0.00002 0.00030 0.00025 0.00055 1.86143 A5 1.91565 -0.00001 -0.00026 0.00006 -0.00020 1.91545 A6 1.91631 -0.00001 -0.00019 -0.00023 -0.00042 1.91589 A7 1.91297 0.00000 0.00013 -0.00003 0.00010 1.91307 A8 1.88823 0.00000 0.00009 0.00007 0.00016 1.88839 A9 1.96663 -0.00001 -0.00005 -0.00010 -0.00015 1.96648 A10 1.86088 0.00002 0.00030 0.00025 0.00055 1.86143 A11 1.91565 -0.00001 -0.00026 0.00006 -0.00020 1.91545 A12 1.91631 -0.00001 -0.00019 -0.00023 -0.00042 1.91589 A13 2.18690 0.00000 0.00010 -0.00010 0.00000 2.18689 A14 2.02028 -0.00008 -0.00056 -0.00004 -0.00060 2.01968 A15 2.07593 0.00008 0.00047 0.00013 0.00060 2.07654 A16 2.12689 0.00002 -0.00007 0.00013 0.00006 2.12695 A17 2.12314 0.00002 0.00032 -0.00012 0.00021 2.12335 A18 2.03314 -0.00004 -0.00025 -0.00001 -0.00026 2.03288 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11895 0.00003 0.00048 0.00032 0.00080 -1.11815 D3 1.00299 0.00002 0.00028 0.00001 0.00028 1.00328 D4 1.11895 -0.00003 -0.00048 -0.00032 -0.00080 1.11815 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01965 -0.00002 -0.00020 -0.00031 -0.00051 -1.02016 D7 -1.00299 -0.00002 -0.00028 -0.00001 -0.00028 -1.00328 D8 1.01965 0.00002 0.00020 0.00031 0.00051 1.02016 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.06452 -0.00001 -0.00495 -0.00049 -0.00543 -2.06995 D11 1.06363 -0.00002 -0.00413 -0.00138 -0.00551 1.05812 D12 0.07257 -0.00002 -0.00500 -0.00055 -0.00555 0.06702 D13 -3.08246 -0.00003 -0.00418 -0.00144 -0.00562 -3.08809 D14 2.11273 0.00000 -0.00490 -0.00035 -0.00525 2.10748 D15 -1.04231 -0.00001 -0.00408 -0.00124 -0.00532 -1.04763 D16 2.06452 0.00001 0.00495 0.00049 0.00543 2.06995 D17 -1.06363 0.00002 0.00413 0.00138 0.00551 -1.05812 D18 -0.07257 0.00002 0.00500 0.00055 0.00555 -0.06702 D19 3.08246 0.00003 0.00418 0.00144 0.00562 3.08809 D20 -2.11273 0.00000 0.00490 0.00035 0.00525 -2.10748 D21 1.04231 0.00001 0.00408 0.00124 0.00532 1.04763 D22 3.13448 -0.00002 0.00079 -0.00098 -0.00019 3.13428 D23 -0.01298 0.00001 0.00091 -0.00017 0.00073 -0.01225 D24 0.00672 -0.00001 -0.00004 -0.00007 -0.00011 0.00661 D25 -3.14073 0.00002 0.00008 0.00074 0.00082 -3.13992 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=-7.173160D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559543 0.178873 0.504100 2 6 0 0.559543 -0.178873 -0.504100 3 1 0 -0.668160 1.269908 0.562277 4 1 0 -0.244289 -0.160072 1.501649 5 1 0 0.668160 -1.269908 -0.562277 6 1 0 0.244289 0.160072 -1.501649 7 6 0 -1.881231 -0.445212 0.148773 8 6 0 -2.998477 0.225208 -0.135001 9 1 0 -1.896375 -1.536483 0.115940 10 1 0 -3.923679 -0.284031 -0.391712 11 1 0 -3.032167 1.313045 -0.117043 12 6 0 1.881231 0.445212 -0.148773 13 6 0 2.998477 -0.225208 0.135001 14 1 0 1.896375 1.536483 -0.115940 15 1 0 3.923679 0.284031 0.391712 16 1 0 3.032167 -1.313045 0.117043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548161 0.000000 3 H 1.097971 2.177930 0.000000 4 H 1.099715 2.160909 1.762648 0.000000 5 H 2.177930 1.097971 3.082375 2.514775 0.000000 6 H 2.160909 1.099715 2.514775 3.059575 1.762648 7 C 1.504194 2.540582 2.141066 2.142698 2.772203 8 C 2.521705 3.599864 2.647258 3.226858 3.982733 9 H 2.209125 2.873863 3.095733 2.558141 2.666061 10 H 3.512004 4.485863 3.731384 4.139818 4.699578 11 H 2.790347 3.908454 2.460055 3.544362 4.534567 12 C 2.540582 1.504194 2.772203 2.758278 2.141066 13 C 3.599864 2.521705 3.982733 3.519589 2.647258 14 H 2.873863 2.209125 2.666061 3.174483 3.095733 15 H 4.485863 3.512004 4.699578 4.336029 3.731384 16 H 3.908454 2.790347 4.534567 3.739205 2.460055 6 7 8 9 10 6 H 0.000000 7 C 2.758278 0.000000 8 C 3.519589 1.333503 0.000000 9 H 3.174483 1.091869 2.093121 0.000000 10 H 4.336029 2.118891 1.086841 2.436454 0.000000 11 H 3.739205 2.118202 1.088507 3.076380 1.849564 12 C 2.142698 3.877823 4.884685 4.274049 5.855578 13 C 3.226858 4.884685 6.019904 5.067483 6.942416 14 H 2.558141 4.274049 5.067483 4.886906 6.104372 15 H 4.139818 5.855578 6.942416 6.104372 7.906800 16 H 3.544362 4.989551 6.228838 4.933605 7.049929 11 12 13 14 15 11 H 0.000000 12 C 4.989551 0.000000 13 C 6.228838 1.333503 0.000000 14 H 4.933605 1.091869 2.093121 0.000000 15 H 7.049929 2.118891 1.086841 2.436454 0.000000 16 H 6.612662 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 -0.559543 0.178873 0.504100 2 6 0 0.559543 -0.178873 -0.504100 3 1 0 -0.668160 1.269908 0.562277 4 1 0 -0.244289 -0.160072 1.501649 5 1 0 0.668160 -1.269908 -0.562277 6 1 0 0.244289 0.160072 -1.501649 7 6 0 -1.881231 -0.445212 0.148773 8 6 0 -2.998477 0.225208 -0.135001 9 1 0 -1.896375 -1.536483 0.115940 10 1 0 -3.923679 -0.284031 -0.391712 11 1 0 -3.032167 1.313045 -0.117043 12 6 0 1.881231 0.445212 -0.148773 13 6 0 2.998477 -0.225208 0.135001 14 1 0 1.896375 1.536483 -0.115940 15 1 0 3.923679 0.284031 0.391712 16 1 0 3.032167 -1.313045 0.117043 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2792278 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 211.4827644758 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\react_anti_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000007 0.000053 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611710627 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012981 0.000013182 0.000033829 2 6 -0.000012981 -0.000013182 -0.000033829 3 1 -0.000002201 -0.000005268 -0.000006171 4 1 0.000006835 0.000000082 -0.000002606 5 1 0.000002201 0.000005268 0.000006171 6 1 -0.000006835 -0.000000082 0.000002606 7 6 -0.000019386 0.000005683 -0.000029624 8 6 0.000013956 -0.000014688 -0.000008774 9 1 0.000008186 -0.000002977 0.000010369 10 1 -0.000008520 0.000006089 0.000004424 11 1 -0.000002801 0.000004247 0.000004872 12 6 0.000019386 -0.000005683 0.000029624 13 6 -0.000013956 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 0.000033829 RMS 0.000012494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014748 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 --- 0.35055 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=-8.09380799D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90119 0.19913 -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 9.54D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92560 0.00000 0.00003 0.00000 0.00003 2.92563 R2 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07484 R3 2.07816 0.00000 -0.00002 0.00001 -0.00001 2.07815 R4 2.84251 0.00001 0.00005 0.00002 0.00007 2.84258 R5 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07484 R6 2.07816 0.00000 -0.00002 0.00001 -0.00001 2.07815 R7 2.84251 0.00001 0.00005 0.00002 0.00007 2.84258 R8 2.51996 0.00000 0.00003 -0.00004 -0.00001 2.51995 R9 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R10 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 R11 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 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 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91306 A2 1.88839 0.00000 0.00001 -0.00002 -0.00002 1.88838 A3 1.96648 -0.00001 -0.00010 0.00000 -0.00009 1.96638 A4 1.86143 0.00000 0.00008 0.00000 0.00008 1.86151 A5 1.91545 0.00000 0.00001 -0.00003 -0.00003 1.91542 A6 1.91589 0.00001 0.00001 0.00007 0.00008 1.91598 A7 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91306 A8 1.88839 0.00000 0.00001 -0.00002 -0.00002 1.88838 A9 1.96648 -0.00001 -0.00010 0.00000 -0.00009 1.96638 A10 1.86143 0.00000 0.00008 0.00000 0.00008 1.86151 A11 1.91545 0.00000 0.00001 -0.00003 -0.00003 1.91542 A12 1.91589 0.00001 0.00001 0.00007 0.00008 1.91598 A13 2.18689 0.00000 -0.00003 0.00002 -0.00001 2.18688 A14 2.01968 -0.00001 -0.00004 -0.00003 -0.00008 2.01960 A15 2.07654 0.00001 0.00007 0.00002 0.00009 2.07663 A16 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 A17 2.12335 0.00000 0.00004 -0.00006 -0.00003 2.12332 A18 2.03288 -0.00001 -0.00003 -0.00002 -0.00005 2.03282 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11815 0.00000 0.00010 -0.00002 0.00008 -1.11807 D3 1.00328 0.00001 0.00006 0.00005 0.00011 1.00339 D4 1.11815 0.00000 -0.00010 0.00002 -0.00008 1.11807 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02016 0.00000 -0.00004 0.00008 0.00003 -1.02013 D7 -1.00328 -0.00001 -0.00006 -0.00005 -0.00011 -1.00339 D8 1.02016 0.00000 0.00004 -0.00008 -0.00003 1.02013 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.06995 0.00000 0.00011 -0.00004 0.00007 -2.06988 D11 1.05812 0.00000 0.00027 0.00000 0.00027 1.05839 D12 0.06702 -0.00001 0.00005 -0.00008 -0.00003 0.06699 D13 -3.08809 0.00000 0.00020 -0.00004 0.00017 -3.08792 D14 2.10748 0.00000 0.00016 -0.00006 0.00010 2.10758 D15 -1.04763 0.00001 0.00032 -0.00002 0.00030 -1.04733 D16 2.06995 0.00000 -0.00011 0.00004 -0.00007 2.06988 D17 -1.05812 0.00000 -0.00027 0.00000 -0.00027 -1.05839 D18 -0.06702 0.00001 -0.00005 0.00008 0.00003 -0.06699 D19 3.08809 0.00000 -0.00020 0.00004 -0.00017 3.08792 D20 -2.10748 0.00000 -0.00016 0.00006 -0.00010 -2.10758 D21 1.04763 -0.00001 -0.00032 0.00002 -0.00030 1.04733 D22 3.13428 0.00001 0.00017 0.00004 0.00021 3.13449 D23 -0.01225 0.00000 0.00000 -0.00005 -0.00004 -0.01229 D24 0.00661 0.00000 0.00001 -0.00001 0.00000 0.00661 D25 -3.13992 -0.00001 -0.00015 -0.00010 -0.00025 -3.14017 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=-1.502720D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5482 -DE/DX = 0.0 ! ! R2 R(1,3) 1.098 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0997 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5042 -DE/DX = 0.0 ! ! R5 R(2,5) 1.098 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0997 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5042 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3335 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0919 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0868 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0885 -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) 109.611 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.197 -DE/DX = 0.0 ! ! A3 A(2,1,7) 112.6708 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.6521 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.7472 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.7727 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.611 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.197 -DE/DX = 0.0 ! ! A9 A(1,2,12) 112.6708 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.6521 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.7472 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.7727 -DE/DX = 0.0 ! ! A13 A(1,7,8) 125.2997 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.7191 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.9768 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8653 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.659 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.4752 -DE/DX = 0.0 ! ! A19 A(2,12,13) 125.2997 -DE/DX = 0.0 ! ! A20 A(2,12,14) 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) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -64.0654 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 57.4837 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 64.0654 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -58.4509 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -57.4837 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 58.4509 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -118.5996 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 60.6259 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 3.8402 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -176.9343 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 120.75 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -60.0245 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) 118.5996 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) -60.6259 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) -3.8402 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) 176.9343 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) -120.75 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) 60.0245 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) 179.5813 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) -0.7016 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.3789 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.904 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) -179.5813 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) 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 -0.559543 0.178873 0.504100 2 6 0 0.559543 -0.178873 -0.504100 3 1 0 -0.668160 1.269908 0.562277 4 1 0 -0.244289 -0.160072 1.501649 5 1 0 0.668160 -1.269908 -0.562277 6 1 0 0.244289 0.160072 -1.501649 7 6 0 -1.881231 -0.445212 0.148773 8 6 0 -2.998477 0.225208 -0.135001 9 1 0 -1.896375 -1.536483 0.115940 10 1 0 -3.923679 -0.284031 -0.391712 11 1 0 -3.032167 1.313045 -0.117043 12 6 0 1.881231 0.445212 -0.148773 13 6 0 2.998477 -0.225208 0.135001 14 1 0 1.896375 1.536483 -0.115940 15 1 0 3.923679 0.284031 0.391712 16 1 0 3.032167 -1.313045 0.117043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548161 0.000000 3 H 1.097971 2.177930 0.000000 4 H 1.099715 2.160909 1.762648 0.000000 5 H 2.177930 1.097971 3.082375 2.514775 0.000000 6 H 2.160909 1.099715 2.514775 3.059575 1.762648 7 C 1.504194 2.540582 2.141066 2.142698 2.772203 8 C 2.521705 3.599864 2.647258 3.226858 3.982733 9 H 2.209125 2.873863 3.095733 2.558141 2.666061 10 H 3.512004 4.485863 3.731384 4.139818 4.699578 11 H 2.790347 3.908454 2.460055 3.544362 4.534567 12 C 2.540582 1.504194 2.772203 2.758278 2.141066 13 C 3.599864 2.521705 3.982733 3.519589 2.647258 14 H 2.873863 2.209125 2.666061 3.174483 3.095733 15 H 4.485863 3.512004 4.699578 4.336029 3.731384 16 H 3.908454 2.790347 4.534567 3.739205 2.460055 6 7 8 9 10 6 H 0.000000 7 C 2.758278 0.000000 8 C 3.519589 1.333503 0.000000 9 H 3.174483 1.091869 2.093121 0.000000 10 H 4.336029 2.118891 1.086841 2.436454 0.000000 11 H 3.739205 2.118202 1.088507 3.076380 1.849564 12 C 2.142698 3.877823 4.884685 4.274049 5.855578 13 C 3.226858 4.884685 6.019904 5.067483 6.942416 14 H 2.558141 4.274049 5.067483 4.886906 6.104372 15 H 4.139818 5.855578 6.942416 6.104372 7.906800 16 H 3.544362 4.989551 6.228838 4.933605 7.049929 11 12 13 14 15 11 H 0.000000 12 C 4.989551 0.000000 13 C 6.228838 1.333503 0.000000 14 H 4.933605 1.091869 2.093121 0.000000 15 H 7.049929 2.118891 1.086841 2.436454 0.000000 16 H 6.612662 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 -0.559543 0.178873 0.504100 2 6 0 0.559543 -0.178873 -0.504100 3 1 0 -0.668160 1.269908 0.562277 4 1 0 -0.244289 -0.160072 1.501649 5 1 0 0.668160 -1.269908 -0.562277 6 1 0 0.244289 0.160072 -1.501649 7 6 0 -1.881231 -0.445212 0.148773 8 6 0 -2.998477 0.225208 -0.135001 9 1 0 -1.896375 -1.536483 0.115940 10 1 0 -3.923679 -0.284031 -0.391712 11 1 0 -3.032167 1.313045 -0.117043 12 6 0 1.881231 0.445212 -0.148773 13 6 0 2.998477 -0.225208 0.135001 14 1 0 1.896375 1.536483 -0.115940 15 1 0 3.923679 0.284031 0.391712 16 1 0 3.032167 -1.313045 0.117043 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2792278 1.3346641 1.3142554 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18736 -10.18722 -10.18699 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80863 -0.76793 -0.70914 -0.63052 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47484 -0.45811 -0.43916 Alpha occ. eigenvalues -- -0.40101 -0.39954 -0.38021 -0.35060 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02740 0.10997 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14704 0.15082 0.15794 0.18784 0.18829 Alpha virt. eigenvalues -- 0.19135 0.20592 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37522 0.37742 0.48795 0.51647 0.53034 Alpha virt. eigenvalues -- 0.53181 0.54843 0.58047 0.60563 0.60758 Alpha virt. eigenvalues -- 0.65084 0.66977 0.67847 0.68782 0.70382 Alpha virt. eigenvalues -- 0.74653 0.76285 0.79370 0.83500 0.84898 Alpha virt. eigenvalues -- 0.86695 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95925 0.96569 0.99383 1.10447 Alpha virt. eigenvalues -- 1.17503 1.18906 1.30461 1.30959 1.33674 Alpha virt. eigenvalues -- 1.37829 1.47354 1.48768 1.60926 1.62171 Alpha virt. eigenvalues -- 1.67719 1.71128 1.75443 1.85541 1.90204 Alpha virt. eigenvalues -- 1.91170 1.94113 1.98928 1.99922 2.01708 Alpha virt. eigenvalues -- 2.08911 2.13624 2.20153 2.23353 2.25379 Alpha virt. eigenvalues -- 2.34889 2.35734 2.41829 2.46361 2.51940 Alpha virt. eigenvalues -- 2.59872 2.61715 2.78462 2.78807 2.85135 Alpha virt. eigenvalues -- 2.93634 4.10562 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39384 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054554 0.351914 0.367800 0.363115 -0.038444 -0.043985 2 C 0.351914 5.054554 -0.038444 -0.043985 0.367800 0.363115 3 H 0.367800 -0.038444 0.597679 -0.035500 0.005349 -0.004588 4 H 0.363115 -0.043985 -0.035500 0.596246 -0.004588 0.006297 5 H -0.038444 0.367800 0.005349 -0.004588 0.597679 -0.035500 6 H -0.043985 0.363115 -0.004588 0.006297 -0.035500 0.596246 7 C 0.388351 -0.041024 -0.037931 -0.032401 -0.002063 0.000499 8 C -0.032352 -0.001591 -0.006769 0.000816 0.000083 0.001649 9 H -0.056905 -0.002109 0.005400 -0.001955 0.004043 -0.000168 10 H 0.004904 -0.000103 0.000054 -0.000207 0.000005 -0.000051 11 H -0.012404 0.000191 0.007085 0.000154 0.000020 0.000066 12 C -0.041024 0.388351 -0.002063 0.000499 -0.037931 -0.032401 13 C -0.001591 -0.032352 0.000083 0.001649 -0.006769 0.000816 14 H -0.002109 -0.056905 0.004043 -0.000168 0.005400 -0.001955 15 H -0.000103 0.004904 0.000005 -0.000051 0.000054 -0.000207 16 H 0.000191 -0.012404 0.000020 0.000066 0.007085 0.000154 7 8 9 10 11 12 1 C 0.388351 -0.032352 -0.056905 0.004904 -0.012404 -0.041024 2 C -0.041024 -0.001591 -0.002109 -0.000103 0.000191 0.388351 3 H -0.037931 -0.006769 0.005400 0.000054 0.007085 -0.002063 4 H -0.032401 0.000816 -0.001955 -0.000207 0.000154 0.000499 5 H -0.002063 0.000083 0.004043 0.000005 0.000020 -0.037931 6 H 0.000499 0.001649 -0.000168 -0.000051 0.000066 -0.032401 7 C 4.770338 0.685002 0.367101 -0.024692 -0.035267 0.003959 8 C 0.685002 5.007053 -0.047491 0.365374 0.368719 -0.000045 9 H 0.367101 -0.047491 0.610171 -0.008205 0.006120 0.000030 10 H -0.024692 0.365374 -0.008205 0.568448 -0.043779 0.000002 11 H -0.035267 0.368719 0.006120 -0.043779 0.574893 -0.000008 12 C 0.003959 -0.000045 0.000030 0.000002 -0.000008 4.770338 13 C -0.000045 -0.000001 0.000000 0.000000 0.000000 0.685002 14 H 0.000030 0.000000 0.000006 0.000000 0.000000 0.367101 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024692 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.035267 13 14 15 16 1 C -0.001591 -0.002109 -0.000103 0.000191 2 C -0.032352 -0.056905 0.004904 -0.012404 3 H 0.000083 0.004043 0.000005 0.000020 4 H 0.001649 -0.000168 -0.000051 0.000066 5 H -0.006769 0.005400 0.000054 0.007085 6 H 0.000816 -0.001955 -0.000207 0.000154 7 C -0.000045 0.000030 0.000002 -0.000008 8 C -0.000001 0.000000 0.000000 0.000000 9 H 0.000000 0.000006 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 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 -0.301914 2 C -0.301914 3 H 0.137778 4 H 0.150014 5 H 0.137778 6 H 0.150014 7 C -0.041852 8 C -0.340448 9 H 0.123961 10 H 0.138250 11 H 0.134210 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 -0.014122 2 C -0.014122 7 C 0.082109 8 C -0.067987 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= 27.8929 YYYX= 0.5444 YYYZ= -0.9708 ZZZX= -0.2430 ZZZY= -2.0619 XXYY= -187.2942 XXZZ= -215.8122 YYZZ= -33.3347 XXYZ= 1.7386 YYXZ= 0.3392 ZZXY= 0.8992 N-N= 2.114827644758D+02 E-N=-9.649320732100D+02 KE= 2.322230576746D+02 Symmetry AG KE= 1.176806071129D+02 Symmetry AU KE= 1.145424505617D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RB3LYP|6-31G(d)|C6H10|AO2013|23-No v-2015|0||# opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,-0.5595428439,0.1788727782,0.5040998437 |C,0.5595428439,-0.1788727782,-0.5040998437|H,-0.668159523,1.269907825 4,0.5622774178|H,-0.2442894309,-0.1600717908,1.5016491747|H,0.66815952 3,-1.2699078254,-0.5622774178|H,0.2442894309,0.1600717908,-1.501649174 7|C,-1.8812309267,-0.4452123262,0.1487730184|C,-2.9984772711,0.2252078 639,-0.135001258|H,-1.8963754624,-1.5364828712,0.1159402889|H,-3.92367 92885,-0.2840307307,-0.391712046|H,-3.0321674274,1.3130449684,-0.11704 28773|C,1.8812309267,0.4452123262,-0.1487730184|C,2.9984772711,-0.2252 078639,0.135001258|H,1.8963754624,1.5364828712,-0.1159402889|H,3.92367 92885,0.2840307307,0.391712046|H,3.0321674274,-1.3130449684,0.11704287 73||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.6117106|RMSD=7.591e-00 9|RMSF=1.249e-005|Dipole=0.,0.,0.|Quadrupole=-0.1056889,1.8402535,-1.7 345646,0.0633411,0.8541622,-0.0755155|PG=CI [X(C6H10)]||@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 23 16:24:00 2015.