Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4372. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\react-app linkage\app linkage_HL.c hk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-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(1,12) 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(2,7) 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(2,1,12) 111.3488 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.715 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.9612 estimate D2E/DX2 ! ! A6 A(4,1,12) 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(1,2,7) 111.3488 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.715 estimate D2E/DX2 ! ! A11 A(5,2,7) 109.9612 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.9726 estimate D2E/DX2 ! ! A13 A(2,7,8) 124.8058 estimate D2E/DX2 ! ! A14 A(2,7,9) 115.5065 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.6797 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(1,12,13) 124.8058 estimate D2E/DX2 ! ! A20 A(1,12,14) 115.5065 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6797 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8675 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8227 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3095 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -62.8228 estimate D2E/DX2 ! ! D3 D(3,1,2,7) 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(4,1,2,7) -58.9374 estimate D2E/DX2 ! ! D7 D(12,1,2,5) -58.2398 estimate D2E/DX2 ! ! D8 D(12,1,2,6) 58.9374 estimate D2E/DX2 ! ! D9 D(12,1,2,7) -180.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) -114.6688 estimate D2E/DX2 ! ! D11 D(2,1,12,14) 64.2899 estimate D2E/DX2 ! ! D12 D(3,1,12,13) 6.7722 estimate D2E/DX2 ! ! D13 D(3,1,12,14) -174.2691 estimate D2E/DX2 ! ! D14 D(4,1,12,13) 125.2257 estimate D2E/DX2 ! ! D15 D(4,1,12,14) -55.8156 estimate D2E/DX2 ! ! D16 D(1,2,7,8) 114.6688 estimate D2E/DX2 ! ! D17 D(1,2,7,9) -64.2899 estimate D2E/DX2 ! ! D18 D(5,2,7,8) -6.7722 estimate D2E/DX2 ! ! D19 D(5,2,7,9) 174.2691 estimate D2E/DX2 ! ! D20 D(6,2,7,8) -125.2257 estimate D2E/DX2 ! ! D21 D(6,2,7,9) 55.8156 estimate D2E/DX2 ! ! D22 D(2,7,8,10) -179.1081 estimate D2E/DX2 ! ! D23 D(2,7,8,11) 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(1,12,13,15) 179.1081 estimate D2E/DX2 ! ! D27 D(1,12,13,16) -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 -0.197587 -1.492832 5 1 0 -0.649511 -1.246742 0.602559 6 1 0 -0.210047 0.197587 1.492832 7 6 0 -1.870201 0.454176 0.169087 8 6 0 -2.956243 -0.218949 -0.146530 9 1 0 -1.890260 1.530907 0.165356 10 1 0 -3.872959 0.274552 -0.407748 11 1 0 -2.974882 -1.293409 -0.153823 12 6 0 1.870201 -0.454176 -0.169087 13 6 0 2.956243 0.218949 0.146530 14 1 0 1.890260 -1.530907 -0.165356 15 1 0 3.872959 -0.274552 0.407748 16 1 0 2.974882 1.293409 0.153823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552751 0.000000 3 H 1.084770 2.169656 0.000000 4 H 1.085559 2.156501 1.752655 0.000000 5 H 2.169656 1.084769 3.058959 2.496043 0.000000 6 H 2.156501 1.085559 2.496043 3.040860 1.752655 7 C 2.528584 1.508912 2.751825 2.741204 2.138014 8 C 3.542168 2.505221 3.918887 3.440695 2.634105 9 H 2.873614 2.199104 2.668497 3.185681 3.073424 10 H 4.419694 3.486361 4.629885 4.251031 3.704818 11 H 3.829101 2.763418 4.448590 3.624575 2.445740 12 C 1.508912 2.528584 2.138014 2.138749 2.751825 13 C 2.505221 3.542168 2.634105 3.225307 3.918887 14 H 2.199104 2.873614 3.073424 2.522508 2.668497 15 H 3.486361 4.419694 3.704818 4.127354 4.629885 16 H 2.763418 3.829101 2.445740 3.546668 4.448590 6 7 8 9 10 6 H 0.000000 7 C 2.138749 0.000000 8 C 3.225307 1.316131 0.000000 9 H 2.522508 1.076924 2.072581 0.000000 10 H 4.127354 2.091900 1.073381 2.416189 0.000000 11 H 3.546668 2.092521 1.074646 3.042210 1.824698 12 C 2.741204 3.863944 4.832225 4.265380 5.794125 13 C 3.440695 4.832225 5.935919 5.020974 6.851884 14 H 3.185681 4.265380 5.020974 4.876105 6.044264 15 H 4.251031 5.794125 6.851884 6.044264 7.808059 16 H 3.624575 4.917252 6.128269 4.870948 6.945959 11 12 13 14 15 11 H 0.000000 12 C 4.917252 0.000000 13 C 6.128269 1.316131 0.000000 14 H 4.870948 1.076924 2.072581 0.000000 15 H 6.945959 2.091900 1.073381 2.416189 0.000000 16 H 6.495072 2.092521 1.074646 3.042210 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 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 -0.197587 -1.492832 5 1 0 -0.649511 -1.246742 0.602559 6 1 0 -0.210047 0.197587 1.492832 7 6 0 -1.870201 0.454176 0.169087 8 6 0 -2.956243 -0.218949 -0.146530 9 1 0 -1.890260 1.530907 0.165356 10 1 0 -3.872959 0.274552 -0.407748 11 1 0 -2.974882 -1.293409 -0.153823 12 6 0 1.870201 -0.454176 -0.169087 13 6 0 2.956243 0.218949 0.146530 14 1 0 1.890260 -1.530907 -0.165356 15 1 0 3.872959 -0.274552 0.407748 16 1 0 2.974882 1.293409 0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053263 1.3639166 1.3466840 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0976922340 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -234.609546957 A.U. after 13 cycles NFock= 13 Conv=0.25D-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 -10.18324 -10.18230 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81017 -0.77125 -0.71179 -0.63158 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47883 -0.46004 -0.44103 Alpha occ. eigenvalues -- -0.40208 -0.40158 -0.38038 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32613 -0.26174 -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 0.50988 0.53037 Alpha virt. eigenvalues -- 0.53216 0.54912 0.58120 0.60414 0.60608 Alpha virt. eigenvalues -- 0.65290 0.67155 0.68471 0.69644 0.70106 Alpha virt. eigenvalues -- 0.75213 0.76897 0.79560 0.84319 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88792 0.90952 0.91332 0.94481 Alpha virt. eigenvalues -- 0.94559 0.96766 0.97902 1.00197 1.11373 Alpha virt. eigenvalues -- 1.18441 1.19749 1.31240 1.32493 1.34804 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 2.21392 2.25221 2.26409 Alpha virt. eigenvalues -- 2.37023 2.38052 2.43405 2.47895 2.51597 Alpha virt. eigenvalues -- 2.61165 2.64068 2.79178 2.80635 2.87305 Alpha virt. eigenvalues -- 2.94869 4.11925 4.14381 4.19010 4.33367 Alpha virt. eigenvalues -- 4.40022 4.51780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051629 0.355126 0.369321 0.364679 -0.038300 -0.043136 2 C 0.355126 5.051629 -0.038300 -0.043136 0.369321 0.364679 3 H 0.369321 -0.038300 0.594867 -0.035778 0.005537 -0.004714 4 H 0.364679 -0.043136 -0.035778 0.592129 -0.004714 0.006384 5 H -0.038300 0.369321 0.005537 -0.004714 0.594867 -0.035778 6 H -0.043136 0.364679 -0.004714 0.006384 -0.035778 0.592129 7 C -0.043179 0.389218 -0.002162 0.000363 -0.037343 -0.031323 8 C -0.002432 -0.032575 0.000078 0.002029 -0.007222 0.001487 9 H -0.001888 -0.057386 0.003953 -0.000183 0.005550 -0.002378 10 H -0.000113 0.005339 0.000005 -0.000066 0.000047 -0.000224 11 H 0.000234 -0.013615 0.000025 0.000101 0.007242 0.000174 12 C 0.389218 -0.043179 -0.037343 -0.031323 -0.002162 0.000363 13 C -0.032575 -0.002432 -0.007222 0.001487 0.000078 0.002029 14 H -0.057386 -0.001888 0.005550 -0.002378 0.003953 -0.000183 15 H 0.005339 -0.000113 0.000047 -0.000224 0.000005 -0.000066 16 H -0.013615 0.000234 0.007242 0.000174 0.000025 0.000101 7 8 9 10 11 12 1 C -0.043179 -0.002432 -0.001888 -0.000113 0.000234 0.389218 2 C 0.389218 -0.032575 -0.057386 0.005339 -0.013615 -0.043179 3 H -0.002162 0.000078 0.003953 0.000005 0.000025 -0.037343 4 H 0.000363 0.002029 -0.000183 -0.000066 0.000101 -0.031323 5 H -0.037343 -0.007222 0.005550 0.000047 0.007242 -0.002162 6 H -0.031323 0.001487 -0.002378 -0.000224 0.000174 0.000363 7 C 4.758324 0.696107 0.368938 -0.024943 -0.035490 0.004245 8 C 0.696107 4.993751 -0.049094 0.366701 0.370518 -0.000024 9 H 0.368938 -0.049094 0.610586 -0.008986 0.006652 0.000007 10 H -0.024943 0.366701 -0.008986 0.570552 -0.045748 0.000002 11 H -0.035490 0.370518 0.006652 -0.045748 0.575951 -0.000013 12 C 0.004245 -0.000024 0.000007 0.000002 -0.000013 4.758324 13 C -0.000024 -0.000002 0.000001 0.000000 0.000000 0.696107 14 H 0.000007 0.000001 0.000006 0.000000 0.000000 0.368938 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024943 16 H -0.000013 0.000000 0.000000 0.000000 0.000000 -0.035490 13 14 15 16 1 C -0.032575 -0.057386 0.005339 -0.013615 2 C -0.002432 -0.001888 -0.000113 0.000234 3 H -0.007222 0.005550 0.000047 0.007242 4 H 0.001487 -0.002378 -0.000224 0.000174 5 H 0.000078 0.003953 0.000005 0.000025 6 H 0.002029 -0.000183 -0.000066 0.000101 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 0.696107 0.368938 -0.024943 -0.035490 13 C 4.993751 -0.049094 0.366701 0.370518 14 H -0.049094 0.610586 -0.008986 0.006652 15 H 0.366701 -0.008986 0.570552 -0.045748 16 H 0.370518 0.006652 -0.045748 0.575951 Mulliken charges: 1 1 C -0.302923 2 C -0.302923 3 H 0.138893 4 H 0.150457 5 H 0.138893 6 H 0.150457 7 C -0.042728 8 C -0.339323 9 H 0.124223 10 H 0.137432 11 H 0.133969 12 C -0.042728 13 C -0.339323 14 H 0.124223 15 H 0.137432 16 H 0.133969 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013573 2 C -0.013573 7 C 0.081495 8 C -0.067922 12 C 0.081495 13 C -0.067922 Electronic spatial extent (au): = 908.1606 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4335 YY= -35.6269 ZZ= -40.3330 XY= -0.1192 XZ= 1.2060 YZ= 0.2611 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3024 YY= 2.5042 ZZ= -2.2019 XY= -0.1192 XZ= 1.2060 YZ= 0.2611 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= -98.7788 ZZZZ= -86.3313 XXXY= -6.2960 XXXZ= 27.8050 YYYX= 0.9405 YYYZ= 0.2305 ZZZX= -0.1012 ZZZY= 1.1442 XXYY= -182.6309 XXZZ= -209.6561 YYZZ= -33.1645 XXYZ= -1.1649 YYXZ= 0.2582 ZZXY= -0.1614 N-N= 2.130976922340D+02 E-N=-9.683960589349D+02 KE= 2.325014270412D+02 Symmetry AG KE= 1.178149136994D+02 Symmetry AU KE= 1.146865133418D+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 0.003641571 -0.008506735 0.012490306 2 6 -0.003641571 0.008506735 -0.012490306 3 1 0.000975769 0.008108443 -0.001376087 4 1 -0.002843670 -0.002113333 -0.007755331 5 1 -0.000975769 -0.008108443 0.001376087 6 1 0.002843670 0.002113333 0.007755331 7 6 0.019034715 -0.001574713 0.007180124 8 6 -0.010377701 -0.004742535 -0.002937838 9 1 -0.000419747 0.010248484 -0.000314341 10 1 -0.008663555 0.004420309 -0.002541651 11 1 -0.000128187 -0.010017365 0.000021934 12 6 -0.019034715 0.001574713 -0.007180124 13 6 0.010377701 0.004742535 0.002937838 14 1 0.000419747 -0.010248484 0.000314341 15 1 0.008663555 -0.004420309 0.002541651 16 1 0.000128187 0.010017365 -0.000021934 ------------------------------------------------------------------- Cartesian Forces: Max 0.019034715 RMS 0.007201922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022416540 RMS 0.005336308 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=-4.27046209D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02358259 RMS(Int)= 0.00008668 Iteration 2 RMS(Cart)= 0.00008921 RMS(Int)= 0.00001698 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001698 ClnCor: largest displacement from symmetrization is 3.86D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93427 0.00011 0.00000 0.00039 0.00039 2.93466 R2 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R3 2.05141 0.00849 0.00000 0.02373 0.02373 2.07514 R4 2.85143 -0.00053 0.00000 -0.00166 -0.00166 2.84977 R5 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R6 2.05141 0.00849 0.00000 0.02373 0.02373 2.07514 R7 2.85143 -0.00053 0.00000 -0.00166 -0.00166 2.84977 R8 2.48713 0.02242 0.00000 0.03540 0.03540 2.52252 R9 2.03509 0.01026 0.00000 0.02787 0.02787 2.06296 R10 2.02840 0.01005 0.00000 0.02699 0.02699 2.05539 R11 2.03079 0.01002 0.00000 0.02702 0.02702 2.05780 R12 2.48713 0.02242 0.00000 0.03540 0.03540 2.52252 R13 2.03509 0.01026 0.00000 0.02787 0.02787 2.06296 R14 2.02840 0.01005 0.00000 0.02699 0.02699 2.05539 R15 2.03079 0.01002 0.00000 0.02702 0.02702 2.05780 A1 1.90960 -0.00026 0.00000 0.00219 0.00217 1.91177 A2 1.89097 -0.00107 0.00000 -0.00497 -0.00499 1.88598 A3 1.94340 0.00305 0.00000 0.01633 0.01630 1.95970 A4 1.87998 -0.00007 0.00000 -0.00961 -0.00963 1.87035 A5 1.91918 -0.00119 0.00000 -0.00421 -0.00428 1.91491 A6 1.91938 -0.00056 0.00000 -0.00058 -0.00059 1.91879 A7 1.90960 -0.00026 0.00000 0.00219 0.00217 1.91177 A8 1.89097 -0.00107 0.00000 -0.00497 -0.00499 1.88598 A9 1.94340 0.00305 0.00000 0.01633 0.01630 1.95970 A10 1.87998 -0.00007 0.00000 -0.00961 -0.00963 1.87035 A11 1.91918 -0.00119 0.00000 -0.00421 -0.00428 1.91491 A12 1.91938 -0.00056 0.00000 -0.00058 -0.00059 1.91879 A13 2.17827 0.00158 0.00000 0.00703 0.00703 2.18530 A14 2.01597 -0.00049 0.00000 -0.00171 -0.00171 2.01426 A15 2.08880 -0.00109 0.00000 -0.00536 -0.00537 2.08344 A16 2.12699 0.00035 0.00000 0.00214 0.00214 2.12913 A17 2.12621 -0.00025 0.00000 -0.00149 -0.00149 2.12472 A18 2.02998 -0.00011 0.00000 -0.00065 -0.00065 2.02933 A19 2.17827 0.00158 0.00000 0.00703 0.00703 2.18530 A20 2.01597 -0.00049 0.00000 -0.00171 -0.00171 2.01426 A21 2.08880 -0.00109 0.00000 -0.00536 -0.00537 2.08344 A22 2.12699 0.00035 0.00000 0.00214 0.00214 2.12913 A23 2.12621 -0.00025 0.00000 -0.00149 -0.00149 2.12472 A24 2.02998 -0.00011 0.00000 -0.00065 -0.00065 2.02933 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.09646 -0.00083 0.00000 -0.01309 -0.01311 -1.10957 D3 1.01648 -0.00033 0.00000 -0.00691 -0.00695 1.00953 D4 1.09646 0.00083 0.00000 0.01309 0.01311 1.10957 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02865 0.00050 0.00000 0.00618 0.00616 -1.02249 D7 -1.01648 0.00033 0.00000 0.00691 0.00695 -1.00953 D8 1.02865 -0.00050 0.00000 -0.00618 -0.00616 1.02249 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.00135 -0.00029 0.00000 -0.01141 -0.01139 -2.01274 D11 1.12207 -0.00036 0.00000 -0.01448 -0.01447 1.10760 D12 0.11820 0.00060 0.00000 -0.00064 -0.00065 0.11754 D13 -3.04157 0.00053 0.00000 -0.00372 -0.00373 -3.04530 D14 2.18560 -0.00055 0.00000 -0.01536 -0.01536 2.17024 D15 -0.97417 -0.00062 0.00000 -0.01843 -0.01843 -0.99260 D16 2.00135 0.00029 0.00000 0.01141 0.01139 2.01274 D17 -1.12207 0.00036 0.00000 0.01448 0.01447 -1.10760 D18 -0.11820 -0.00060 0.00000 0.00064 0.00065 -0.11754 D19 3.04157 -0.00053 0.00000 0.00372 0.00373 3.04530 D20 -2.18560 0.00055 0.00000 0.01536 0.01536 -2.17024 D21 0.97417 0.00062 0.00000 0.01843 0.01843 0.99260 D22 -3.12603 0.00010 0.00000 0.00336 0.00335 -3.12267 D23 0.01906 0.00009 0.00000 0.00329 0.00329 0.02235 D24 -0.00331 0.00003 0.00000 0.00021 0.00021 -0.00311 D25 -3.14141 0.00003 0.00000 0.00014 0.00014 -3.14127 D26 3.12603 -0.00010 0.00000 -0.00336 -0.00335 3.12267 D27 -0.01906 -0.00009 0.00000 -0.00329 -0.00329 -0.02235 D28 0.00331 -0.00003 0.00000 -0.00021 -0.00021 0.00311 D29 3.14141 -0.00003 0.00000 -0.00014 -0.00014 3.14127 Item Value Threshold Converged? Maximum Force 0.022417 0.000450 NO RMS Force 0.005336 0.000300 NO Maximum Displacement 0.078270 0.001800 NO RMS Displacement 0.023548 0.001200 NO Predicted change in Energy=-2.162202D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551266 0.168976 -0.520069 2 6 0 -0.551266 -0.168976 0.520069 3 1 0 0.661034 1.257639 -0.597674 4 1 0 0.216486 -0.193708 -1.501010 5 1 0 -0.661034 -1.257639 0.597674 6 1 0 -0.216486 0.193708 1.501010 7 6 0 -1.879408 0.452447 0.167890 8 6 0 -2.986686 -0.224018 -0.145455 9 1 0 -1.898223 1.543923 0.159064 10 1 0 -3.914378 0.279236 -0.408398 11 1 0 -3.011224 -1.312680 -0.148681 12 6 0 1.879408 -0.452447 -0.167890 13 6 0 2.986686 0.224018 0.145455 14 1 0 1.898223 -1.543923 -0.159064 15 1 0 3.914378 -0.279236 0.408398 16 1 0 3.011224 1.312680 0.148681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552957 0.000000 3 H 1.096931 2.180424 0.000000 4 H 1.098118 2.162132 1.766366 0.000000 5 H 2.180424 1.096931 3.082750 2.511268 0.000000 6 H 2.162132 1.098118 2.511268 3.057725 1.766366 7 C 2.542010 1.508031 2.772772 2.755996 2.143255 8 C 3.579369 2.525317 3.963038 3.478327 2.651277 9 H 2.889930 2.208765 2.684103 3.201125 3.093827 10 H 4.468400 3.517594 4.682680 4.299013 3.736096 11 H 3.876153 2.794043 4.504843 3.674099 2.466468 12 C 1.508031 2.542010 2.143255 2.146966 2.772772 13 C 2.525317 3.579369 2.651277 3.249516 3.963038 14 H 2.208765 2.889930 3.093827 2.540106 2.684103 15 H 3.517594 4.468400 3.736096 4.162638 4.682680 16 H 2.794043 3.876153 2.466468 3.577883 4.504843 6 7 8 9 10 6 H 0.000000 7 C 2.146966 0.000000 8 C 3.249516 1.334861 0.000000 9 H 2.540106 1.091674 2.098356 0.000000 10 H 4.162638 2.122077 1.087665 2.446697 0.000000 11 H 3.577883 2.120589 1.088943 3.081178 1.848605 12 C 2.755996 3.880757 4.871504 4.285194 5.844755 13 C 3.478327 4.871504 5.997211 5.060106 6.923473 14 H 3.201125 4.285194 5.060106 4.903978 6.096918 15 H 4.299013 5.844755 6.923473 6.096918 7.891037 16 H 3.674099 4.965747 6.198619 4.914901 7.024407 11 12 13 14 15 11 H 0.000000 12 C 4.965747 0.000000 13 C 6.198619 1.334861 0.000000 14 H 4.914901 1.091674 2.098356 0.000000 15 H 7.024407 2.122077 1.087665 2.446697 0.000000 16 H 6.576535 2.120589 1.088943 3.081178 1.848605 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 0.551266 0.168976 -0.520069 2 6 0 -0.551266 -0.168976 0.520069 3 1 0 0.661034 1.257639 -0.597674 4 1 0 0.216486 -0.193708 -1.501010 5 1 0 -0.661034 -1.257639 0.597674 6 1 0 -0.216486 0.193708 1.501010 7 6 0 -1.879408 0.452447 0.167890 8 6 0 -2.986686 -0.224018 -0.145455 9 1 0 -1.898223 1.543923 0.159064 10 1 0 -3.914378 0.279236 -0.408398 11 1 0 -3.011224 -1.312680 -0.148681 12 6 0 1.879408 -0.452447 -0.167890 13 6 0 2.986686 0.224018 0.145455 14 1 0 1.898223 -1.543923 -0.159064 15 1 0 3.914378 -0.279236 0.408398 16 1 0 3.011224 1.312680 0.148681 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8635582 1.3408389 1.3227249 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 211.4188900513 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\react-app linkage\app linkage_HL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000081 0.000093 -0.000315 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -234.611612480 A.U. after 11 cycles NFock= 11 Conv=0.20D-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 0.001053404 -0.001717868 0.002956377 2 6 -0.001053404 0.001717868 -0.002956377 3 1 -0.000188461 0.000443027 -0.000374511 4 1 0.000041381 0.000276911 -0.000764872 5 1 0.000188461 -0.000443027 0.000374511 6 1 -0.000041381 -0.000276911 0.000764872 7 6 0.000956121 -0.001787420 0.000346649 8 6 0.000548963 0.000960030 0.000245156 9 1 -0.000668390 -0.000003598 -0.000371681 10 1 0.000530915 0.000032441 0.000320303 11 1 0.000348231 0.000287412 0.000044734 12 6 -0.000956121 0.001787420 -0.000346649 13 6 -0.000548963 -0.000960030 -0.000245156 14 1 0.000668390 0.000003598 0.000371681 15 1 -0.000530915 -0.000032441 -0.000320303 16 1 -0.000348231 -0.000287412 -0.000044734 ------------------------------------------------------------------- Cartesian Forces: Max 0.002956377 RMS 0.000924774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001975002 RMS 0.000581611 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= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3640D-01 Trust test= 9.55D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-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 0.05360 0.05418 0.09243 0.09253 Eigenvalues --- 0.12787 0.12804 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21839 0.21956 Eigenvalues --- 0.22001 0.22006 0.27327 0.30854 0.31460 Eigenvalues --- 0.34862 0.35331 0.35392 0.35424 0.36369 Eigenvalues --- 0.36372 0.36649 0.36699 0.36806 0.37728 Eigenvalues --- 0.62905 0.67106 RFO step: Lambda=-9.79877757D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01843. Iteration 1 RMS(Cart)= 0.00874291 RMS(Int)= 0.00003333 Iteration 2 RMS(Cart)= 0.00004559 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 ClnCor: largest displacement from symmetrization is 2.55D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93466 -0.00152 -0.00001 -0.00542 -0.00543 2.92924 R2 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R3 2.07514 0.00058 -0.00044 0.00252 0.00208 2.07723 R4 2.84977 -0.00185 0.00003 -0.00584 -0.00581 2.84395 R5 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R6 2.07514 0.00058 -0.00044 0.00252 0.00208 2.07723 R7 2.84977 -0.00185 0.00003 -0.00584 -0.00581 2.84395 R8 2.52252 -0.00198 -0.00065 -0.00171 -0.00236 2.52016 R9 2.06296 0.00001 -0.00051 0.00110 0.00059 2.06356 R10 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 R11 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05756 R12 2.52252 -0.00198 -0.00065 -0.00171 -0.00236 2.52016 R13 2.06296 0.00001 -0.00051 0.00110 0.00059 2.06356 R14 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 R15 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05756 A1 1.91177 -0.00009 -0.00004 0.00034 0.00029 1.91207 A2 1.88598 0.00012 0.00009 0.00116 0.00125 1.88723 A3 1.95970 0.00036 -0.00030 0.00336 0.00306 1.96276 A4 1.87035 -0.00024 0.00018 -0.00540 -0.00522 1.86513 A5 1.91491 0.00003 0.00008 0.00122 0.00129 1.91620 A6 1.91879 -0.00021 0.00001 -0.00110 -0.00109 1.91770 A7 1.91177 -0.00009 -0.00004 0.00034 0.00029 1.91207 A8 1.88598 0.00012 0.00009 0.00116 0.00125 1.88723 A9 1.95970 0.00036 -0.00030 0.00336 0.00306 1.96276 A10 1.87035 -0.00024 0.00018 -0.00540 -0.00522 1.86513 A11 1.91491 0.00003 0.00008 0.00122 0.00129 1.91620 A12 1.91879 -0.00021 0.00001 -0.00110 -0.00109 1.91770 A13 2.18530 -0.00001 -0.00013 0.00026 0.00013 2.18542 A14 2.01426 0.00077 0.00003 0.00467 0.00470 2.01896 A15 2.08344 -0.00076 0.00010 -0.00487 -0.00477 2.07867 A16 2.12913 -0.00018 -0.00004 -0.00105 -0.00109 2.12804 A17 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12310 A18 2.02933 0.00044 0.00001 0.00268 0.00270 2.03203 A19 2.18530 -0.00001 -0.00013 0.00026 0.00013 2.18542 A20 2.01426 0.00077 0.00003 0.00467 0.00470 2.01896 A21 2.08344 -0.00076 0.00010 -0.00487 -0.00477 2.07867 A22 2.12913 -0.00018 -0.00004 -0.00105 -0.00109 2.12804 A23 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12310 A24 2.02933 0.00044 0.00001 0.00268 0.00270 2.03203 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.10957 -0.00027 0.00024 -0.00560 -0.00536 -1.11493 D3 1.00953 -0.00022 0.00013 -0.00406 -0.00394 1.00559 D4 1.10957 0.00027 -0.00024 0.00560 0.00536 1.11493 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02249 0.00005 -0.00011 0.00154 0.00142 -1.02107 D7 -1.00953 0.00022 -0.00013 0.00406 0.00394 -1.00559 D8 1.02249 -0.00005 0.00011 -0.00154 -0.00142 1.02107 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.01274 -0.00010 0.00021 -0.01741 -0.01721 -2.02995 D11 1.10760 -0.00004 0.00027 -0.01421 -0.01394 1.09366 D12 0.11754 0.00005 0.00001 -0.01384 -0.01383 0.10372 D13 -3.04530 0.00011 0.00007 -0.01063 -0.01056 -3.05586 D14 2.17024 -0.00035 0.00028 -0.02034 -0.02006 2.15018 D15 -0.99260 -0.00029 0.00034 -0.01714 -0.01679 -1.00939 D16 2.01274 0.00010 -0.00021 0.01741 0.01721 2.02995 D17 -1.10760 0.00004 -0.00027 0.01421 0.01394 -1.09366 D18 -0.11754 -0.00005 -0.00001 0.01384 0.01383 -0.10372 D19 3.04530 -0.00011 -0.00007 0.01063 0.01056 3.05586 D20 -2.17024 0.00035 -0.00028 0.02034 0.02006 -2.15018 D21 0.99260 0.00029 -0.00034 0.01714 0.01679 1.00939 D22 -3.12267 -0.00017 -0.00006 -0.00588 -0.00594 -3.12861 D23 0.02235 -0.00008 -0.00006 -0.00305 -0.00311 0.01924 D24 -0.00311 -0.00010 0.00000 -0.00245 -0.00246 -0.00556 D25 -3.14127 -0.00001 0.00000 0.00038 0.00037 -3.14090 D26 3.12267 0.00017 0.00006 0.00588 0.00594 3.12861 D27 -0.02235 0.00008 0.00006 0.00305 0.00311 -0.01924 D28 0.00311 0.00010 0.00000 0.00245 0.00246 0.00556 D29 3.14127 0.00001 0.00000 -0.00038 -0.00037 3.14090 Item Value Threshold Converged? Maximum Force 0.001975 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.025129 0.001800 NO RMS Displacement 0.008744 0.001200 NO Predicted change in Energy=-5.058661D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553898 0.171349 -0.514322 2 6 0 -0.553898 -0.171349 0.514322 3 1 0 0.662808 1.261303 -0.587590 4 1 0 0.225566 -0.183401 -1.501559 5 1 0 -0.662808 -1.261303 0.587590 6 1 0 -0.225566 0.183401 1.501559 7 6 0 -1.878208 0.450488 0.161600 8 6 0 -2.987730 -0.223907 -0.142819 9 1 0 -1.899099 1.542160 0.145766 10 1 0 -3.914947 0.281394 -0.401664 11 1 0 -3.013660 -1.312404 -0.139451 12 6 0 1.878208 -0.450488 -0.161600 13 6 0 2.987730 0.223907 0.142819 14 1 0 1.899099 -1.542160 -0.145766 15 1 0 3.914947 -0.281394 0.401664 16 1 0 3.013660 1.312404 0.139451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550085 0.000000 3 H 1.097829 2.178779 0.000000 4 H 1.099221 2.161362 1.764565 0.000000 5 H 2.178779 1.097829 3.082507 2.513091 0.000000 6 H 2.161362 1.099221 2.513091 3.058886 1.764565 7 C 2.539671 1.504955 2.770463 2.755680 2.142171 8 C 3.582928 2.521533 3.966118 3.488995 2.648575 9 H 2.886526 2.209415 2.679563 3.194595 3.095647 10 H 4.471619 3.512927 4.685150 4.309251 3.732954 11 H 3.881949 2.789239 4.510124 3.690877 2.461241 12 C 1.504955 2.539671 2.142171 2.144307 2.770463 13 C 2.521533 3.582928 2.648575 3.240282 3.966118 14 H 2.209415 2.886526 3.095647 2.546589 2.679563 15 H 3.512927 4.471619 3.732954 4.152516 4.685150 16 H 2.789239 3.881949 2.461241 3.564241 4.510124 6 7 8 9 10 6 H 0.000000 7 C 2.144307 0.000000 8 C 3.240282 1.333611 0.000000 9 H 2.546589 1.091987 2.094610 0.000000 10 H 4.152516 2.119945 1.087227 2.439847 0.000000 11 H 3.564241 2.118413 1.088811 3.077683 1.849666 12 C 2.755680 3.876451 4.871246 4.281724 5.844135 13 C 3.488995 4.871246 5.999020 5.061511 6.924356 14 H 3.194595 4.281724 5.061511 4.901462 6.098685 15 H 4.309251 5.844135 6.924356 6.098685 7.891090 16 H 3.690877 4.967269 6.201339 4.918132 7.025765 11 12 13 14 15 11 H 0.000000 12 C 4.967269 0.000000 13 C 6.201339 1.333611 0.000000 14 H 4.918132 1.091987 2.094610 0.000000 15 H 7.025765 2.119945 1.087227 2.439847 0.000000 16 H 6.579969 2.118413 1.088811 3.077683 1.849666 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 0.553898 0.171349 -0.514322 2 6 0 -0.553898 -0.171349 0.514322 3 1 0 0.662808 1.261303 -0.587590 4 1 0 0.225566 -0.183401 -1.501559 5 1 0 -0.662808 -1.261303 0.587590 6 1 0 -0.225566 0.183401 1.501559 7 6 0 -1.878208 0.450488 0.161600 8 6 0 -2.987730 -0.223907 -0.142819 9 1 0 -1.899099 1.542160 0.145766 10 1 0 -3.914947 0.281394 -0.401664 11 1 0 -3.013660 -1.312404 -0.139451 12 6 0 1.878208 -0.450488 -0.161600 13 6 0 2.987730 0.223907 0.142819 14 1 0 1.899099 -1.542160 -0.145766 15 1 0 3.914947 -0.281394 0.401664 16 1 0 3.013660 1.312404 0.139451 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0032653 1.3411168 1.3222543 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 211.5715543170 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\react-app linkage\app linkage_HL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000185 0.000186 -0.000076 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -234.611679289 A.U. after 9 cycles NFock= 9 Conv=0.70D-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 0.000127229 -0.000549870 0.000952851 2 6 -0.000127229 0.000549870 -0.000952851 3 1 -0.000021243 -0.000014011 -0.000095355 4 1 0.000045123 0.000183684 -0.000192406 5 1 0.000021243 0.000014011 0.000095355 6 1 -0.000045123 -0.000183684 0.000192406 7 6 0.000290848 -0.000293842 0.000188153 8 6 -0.000276417 0.000057919 0.000121459 9 1 -0.000115301 -0.000135414 -0.000178345 10 1 0.000231142 -0.000049426 0.000102016 11 1 0.000071391 0.000189842 -0.000048712 12 6 -0.000290848 0.000293842 -0.000188153 13 6 0.000276417 -0.000057919 -0.000121459 14 1 0.000115301 0.000135414 0.000178345 15 1 -0.000231142 0.000049426 -0.000102016 16 1 -0.000071391 -0.000189842 0.000048712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952851 RMS 0.000272571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000399990 RMS 0.000140718 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= -6.68D-05 DEPred=-5.06D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 5.89D-02 DXNew= 5.6575D-01 1.7669D-01 Trust test= 1.32D+00 RLast= 5.89D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00475 0.00648 0.01703 0.01707 Eigenvalues --- 0.03147 0.03198 0.03198 0.03221 0.04059 Eigenvalues --- 0.04059 0.04986 0.05405 0.09175 0.09291 Eigenvalues --- 0.12813 0.12878 0.15539 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21294 0.21948 Eigenvalues --- 0.22000 0.22036 0.27178 0.31460 0.31843 Eigenvalues --- 0.35055 0.35331 0.35424 0.35479 0.36369 Eigenvalues --- 0.36432 0.36649 0.36713 0.36806 0.37327 Eigenvalues --- 0.62905 0.68151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.63825643D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50040 -0.50040 Iteration 1 RMS(Cart)= 0.01124729 RMS(Int)= 0.00004497 Iteration 2 RMS(Cart)= 0.00006345 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000281 ClnCor: largest displacement from symmetrization is 7.42D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92924 -0.00040 -0.00271 -0.00029 -0.00301 2.92623 R2 2.07460 -0.00001 0.00085 -0.00038 0.00047 2.07506 R3 2.07723 0.00010 0.00104 -0.00004 0.00101 2.07823 R4 2.84395 -0.00031 -0.00291 0.00053 -0.00238 2.84157 R5 2.07460 -0.00001 0.00085 -0.00038 0.00047 2.07506 R6 2.07723 0.00010 0.00104 -0.00004 0.00101 2.07823 R7 2.84395 -0.00031 -0.00291 0.00053 -0.00238 2.84157 R8 2.52016 -0.00016 -0.00118 0.00085 -0.00033 2.51983 R9 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06342 R10 2.05456 -0.00024 -0.00041 -0.00040 -0.00082 2.05374 R11 2.05756 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 R12 2.52016 -0.00016 -0.00118 0.00085 -0.00033 2.51983 R13 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06342 R14 2.05456 -0.00024 -0.00041 -0.00040 -0.00082 2.05374 R15 2.05756 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 A1 1.91207 -0.00003 0.00015 0.00038 0.00052 1.91259 A2 1.88723 -0.00004 0.00063 -0.00017 0.00045 1.88768 A3 1.96276 0.00033 0.00153 0.00215 0.00367 1.96643 A4 1.86513 -0.00006 -0.00261 -0.00136 -0.00397 1.86116 A5 1.91620 -0.00011 0.00065 -0.00104 -0.00040 1.91579 A6 1.91770 -0.00010 -0.00055 -0.00011 -0.00066 1.91704 A7 1.91207 -0.00003 0.00015 0.00038 0.00052 1.91259 A8 1.88723 -0.00004 0.00063 -0.00017 0.00045 1.88768 A9 1.96276 0.00033 0.00153 0.00215 0.00367 1.96643 A10 1.86513 -0.00006 -0.00261 -0.00136 -0.00397 1.86116 A11 1.91620 -0.00011 0.00065 -0.00104 -0.00040 1.91579 A12 1.91770 -0.00010 -0.00055 -0.00011 -0.00066 1.91704 A13 2.18542 0.00015 0.00006 0.00107 0.00113 2.18656 A14 2.01896 0.00009 0.00235 -0.00060 0.00175 2.02070 A15 2.07867 -0.00024 -0.00239 -0.00046 -0.00285 2.07582 A16 2.12804 -0.00006 -0.00055 -0.00019 -0.00074 2.12730 A17 2.12310 -0.00002 -0.00081 0.00036 -0.00045 2.12265 A18 2.03203 0.00008 0.00135 -0.00016 0.00119 2.03322 A19 2.18542 0.00015 0.00006 0.00107 0.00113 2.18656 A20 2.01896 0.00009 0.00235 -0.00060 0.00175 2.02070 A21 2.07867 -0.00024 -0.00239 -0.00046 -0.00285 2.07582 A22 2.12804 -0.00006 -0.00055 -0.00019 -0.00074 2.12730 A23 2.12310 -0.00002 -0.00081 0.00036 -0.00045 2.12265 A24 2.03203 0.00008 0.00135 -0.00016 0.00119 2.03322 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11493 -0.00011 -0.00268 -0.00151 -0.00419 -1.11913 D3 1.00559 -0.00006 -0.00197 -0.00040 -0.00237 1.00322 D4 1.11493 0.00011 0.00268 0.00151 0.00419 1.11913 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02107 0.00006 0.00071 0.00111 0.00182 -1.01924 D7 -1.00559 0.00006 0.00197 0.00040 0.00237 -1.00322 D8 1.02107 -0.00006 -0.00071 -0.00111 -0.00182 1.01924 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.02995 -0.00009 -0.00861 -0.01254 -0.02116 -2.05110 D11 1.09366 -0.00007 -0.00698 -0.01229 -0.01927 1.07440 D12 0.10372 0.00002 -0.00692 -0.01133 -0.01825 0.08546 D13 -3.05586 0.00003 -0.00528 -0.01108 -0.01636 -3.07222 D14 2.15018 -0.00019 -0.01004 -0.01367 -0.02371 2.12647 D15 -1.00939 -0.00017 -0.00840 -0.01342 -0.02182 -1.03121 D16 2.02995 0.00009 0.00861 0.01254 0.02116 2.05110 D17 -1.09366 0.00007 0.00698 0.01229 0.01927 -1.07440 D18 -0.10372 -0.00002 0.00692 0.01133 0.01825 -0.08546 D19 3.05586 -0.00003 0.00528 0.01108 0.01636 3.07222 D20 -2.15018 0.00019 0.01004 0.01367 0.02371 -2.12647 D21 1.00939 0.00017 0.00840 0.01342 0.02182 1.03121 D22 -3.12861 -0.00004 -0.00297 0.00008 -0.00288 -3.13149 D23 0.01924 -0.00007 -0.00155 -0.00231 -0.00387 0.01538 D24 -0.00556 -0.00002 -0.00123 0.00034 -0.00089 -0.00646 D25 -3.14090 -0.00005 0.00019 -0.00206 -0.00187 3.14041 D26 3.12861 0.00004 0.00297 -0.00008 0.00288 3.13149 D27 -0.01924 0.00007 0.00155 0.00231 0.00387 -0.01538 D28 0.00556 0.00002 0.00123 -0.00034 0.00089 0.00646 D29 3.14090 0.00005 -0.00019 0.00206 0.00187 -3.14041 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.030799 0.001800 NO RMS Displacement 0.011240 0.001200 NO Predicted change in Energy=-1.621318D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557351 0.174820 -0.508188 2 6 0 -0.557351 -0.174820 0.508188 3 1 0 0.666133 1.265486 -0.574422 4 1 0 0.235899 -0.170449 -1.501625 5 1 0 -0.666133 -1.265486 0.574422 6 1 0 -0.235899 0.170449 1.501625 7 6 0 -1.879783 0.447617 0.154852 8 6 0 -2.993470 -0.224470 -0.138486 9 1 0 -1.899223 1.539065 0.129468 10 1 0 -3.919362 0.283124 -0.395767 11 1 0 -3.022961 -1.312552 -0.127727 12 6 0 1.879783 -0.447617 -0.154852 13 6 0 2.993470 0.224470 0.138485 14 1 0 1.899223 -1.539065 -0.129468 15 1 0 3.919362 -0.283124 0.395767 16 1 0 3.022961 1.312552 0.127727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548493 0.000000 3 H 1.098076 2.177944 0.000000 4 H 1.099754 2.160697 1.762588 0.000000 5 H 2.177944 1.098076 3.082304 2.514506 0.000000 6 H 2.160697 1.099754 2.514506 3.059136 1.762588 7 C 2.540406 1.503695 2.771721 2.757178 2.140959 8 C 3.592276 2.520978 3.975262 3.505694 2.647348 9 H 2.881410 2.209401 2.674203 3.184595 3.095803 10 H 4.479434 3.511405 4.692944 4.323754 3.731348 11 H 3.895595 2.788916 4.522746 3.716472 2.459648 12 C 1.503695 2.540406 2.140959 2.143122 2.771721 13 C 2.520978 3.592276 2.647348 3.232665 3.975262 14 H 2.209401 2.881410 3.095803 2.553932 2.674203 15 H 3.511405 4.479434 3.731348 4.144960 4.692944 16 H 2.788916 3.895595 2.459648 3.552717 4.522746 6 7 8 9 10 6 H 0.000000 7 C 2.143122 0.000000 8 C 3.232665 1.333435 0.000000 9 H 2.553932 1.091916 2.092661 0.000000 10 H 4.144960 2.118991 1.086794 2.436026 0.000000 11 H 3.552717 2.117759 1.088535 3.075818 1.849747 12 C 2.757178 3.877073 4.878387 4.278858 5.849966 13 C 3.505694 4.878387 6.010135 5.066230 6.933695 14 H 3.184595 4.278858 5.066230 4.895929 6.103051 15 H 4.323754 5.849966 6.933695 6.103051 7.898909 16 H 3.716472 4.978528 6.215364 4.927394 7.037729 11 12 13 14 15 11 H 0.000000 12 C 4.978528 0.000000 13 C 6.215364 1.333435 0.000000 14 H 4.927394 1.091916 2.092661 0.000000 15 H 7.037729 2.118991 1.086794 2.436026 0.000000 16 H 6.596181 2.117759 1.088535 3.075818 1.849747 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 0.557351 0.174820 -0.508188 2 6 0 -0.557351 -0.174820 0.508188 3 1 0 0.666133 1.265486 -0.574422 4 1 0 0.235899 -0.170449 -1.501625 5 1 0 -0.666133 -1.265486 0.574422 6 1 0 -0.235899 0.170449 1.501625 7 6 0 -1.879783 0.447617 0.154852 8 6 0 -2.993470 -0.224470 -0.138486 9 1 0 -1.899223 1.539065 0.129468 10 1 0 -3.919362 0.283124 -0.395767 11 1 0 -3.022961 -1.312552 -0.127727 12 6 0 1.879783 -0.447617 -0.154852 13 6 0 2.993470 0.224470 0.138486 14 1 0 1.899223 -1.539065 -0.129468 15 1 0 3.919362 -0.283124 0.395767 16 1 0 3.022961 1.312552 0.127727 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1656680 1.3376746 1.3180010 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 211.5520307222 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\react-app linkage\app linkage_HL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000165 0.000099 -0.000174 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -234.611698336 A.U. after 9 cycles NFock= 9 Conv=0.64D-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 -0.000321966 0.000217854 -0.000245247 2 6 0.000321966 -0.000217854 0.000245247 3 1 0.000021693 -0.000064565 0.000080545 4 1 0.000064965 0.000003282 0.000044923 5 1 -0.000021693 0.000064565 -0.000080545 6 1 -0.000064965 -0.000003282 -0.000044923 7 6 -0.000187502 0.000243042 -0.000139024 8 6 -0.000032465 -0.000150374 0.000069404 9 1 0.000112247 -0.000029100 -0.000013910 10 1 -0.000037864 0.000000845 0.000022194 11 1 -0.000048046 0.000001175 -0.000030675 12 6 0.000187502 -0.000243042 0.000139024 13 6 0.000032465 0.000150374 -0.000069404 14 1 -0.000112247 0.000029100 0.000013910 15 1 0.000037864 -0.000000845 -0.000022194 16 1 0.000048046 -0.000001175 0.000030675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321966 RMS 0.000127394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224052 RMS 0.000062745 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= -1.90D-05 DEPred=-1.62D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.17D-02 DXNew= 5.6575D-01 2.1505D-01 Trust test= 1.17D+00 RLast= 7.17D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00324 0.00648 0.01693 0.01704 Eigenvalues --- 0.03128 0.03198 0.03198 0.03223 0.04028 Eigenvalues --- 0.04031 0.05394 0.05426 0.09190 0.09333 Eigenvalues --- 0.12841 0.12905 0.15938 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16884 0.21795 0.21943 Eigenvalues --- 0.22000 0.22044 0.27207 0.31460 0.33656 Eigenvalues --- 0.35280 0.35331 0.35424 0.35803 0.36369 Eigenvalues --- 0.36521 0.36649 0.36751 0.36806 0.37485 Eigenvalues --- 0.62905 0.69582 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.78338894D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35996 -0.47860 0.11864 Iteration 1 RMS(Cart)= 0.00604110 RMS(Int)= 0.00001220 Iteration 2 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 ClnCor: largest displacement from symmetrization is 1.98D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92623 0.00000 -0.00044 -0.00035 -0.00079 2.92544 R2 2.07506 -0.00007 -0.00003 0.00000 -0.00003 2.07503 R3 2.07823 -0.00006 0.00012 -0.00003 0.00008 2.07832 R4 2.84157 0.00022 -0.00017 0.00036 0.00019 2.84176 R5 2.07506 -0.00007 -0.00003 0.00000 -0.00003 2.07503 R6 2.07823 -0.00006 0.00012 -0.00003 0.00008 2.07832 R7 2.84157 0.00022 -0.00017 0.00036 0.00019 2.84176 R8 2.51983 0.00016 0.00016 -0.00003 0.00013 2.51996 R9 2.06342 -0.00003 -0.00012 0.00008 -0.00003 2.06339 R10 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R11 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R12 2.51983 0.00016 0.00016 -0.00003 0.00013 2.51996 R13 2.06342 -0.00003 -0.00012 0.00008 -0.00003 2.06339 R14 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R15 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 A1 1.91259 0.00002 0.00015 0.00013 0.00028 1.91287 A2 1.88768 0.00003 0.00001 0.00040 0.00041 1.88810 A3 1.96643 -0.00004 0.00096 -0.00074 0.00021 1.96664 A4 1.86116 0.00002 -0.00081 0.00067 -0.00014 1.86102 A5 1.91579 -0.00001 -0.00030 0.00008 -0.00022 1.91557 A6 1.91704 -0.00002 -0.00011 -0.00045 -0.00056 1.91648 A7 1.91259 0.00002 0.00015 0.00013 0.00028 1.91287 A8 1.88768 0.00003 0.00001 0.00040 0.00041 1.88810 A9 1.96643 -0.00004 0.00096 -0.00074 0.00021 1.96664 A10 1.86116 0.00002 -0.00081 0.00067 -0.00014 1.86102 A11 1.91579 -0.00001 -0.00030 0.00008 -0.00022 1.91557 A12 1.91704 -0.00002 -0.00011 -0.00045 -0.00056 1.91648 A13 2.18656 0.00000 0.00039 -0.00028 0.00011 2.18667 A14 2.02070 -0.00011 0.00007 -0.00035 -0.00028 2.02043 A15 2.07582 0.00011 -0.00046 0.00065 0.00019 2.07601 A16 2.12730 -0.00002 -0.00014 -0.00018 -0.00032 2.12698 A17 2.12265 0.00007 0.00003 0.00032 0.00035 2.12300 A18 2.03322 -0.00005 0.00011 -0.00014 -0.00003 2.03319 A19 2.18656 0.00000 0.00039 -0.00028 0.00011 2.18667 A20 2.02070 -0.00011 0.00007 -0.00035 -0.00028 2.02043 A21 2.07582 0.00011 -0.00046 0.00065 0.00019 2.07601 A22 2.12730 -0.00002 -0.00014 -0.00018 -0.00032 2.12698 A23 2.12265 0.00007 0.00003 0.00032 0.00035 2.12300 A24 2.03322 -0.00005 0.00011 -0.00014 -0.00003 2.03319 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11913 0.00005 -0.00087 0.00109 0.00021 -1.11891 D3 1.00322 0.00002 -0.00039 0.00032 -0.00007 1.00316 D4 1.11913 -0.00005 0.00087 -0.00109 -0.00021 1.11891 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01924 -0.00003 0.00049 -0.00077 -0.00028 -1.01952 D7 -1.00322 -0.00002 0.00039 -0.00032 0.00007 -1.00316 D8 1.01924 0.00003 -0.00049 0.00077 0.00028 1.01952 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.05110 -0.00005 -0.00557 -0.00630 -0.01187 -2.06297 D11 1.07440 -0.00002 -0.00528 -0.00437 -0.00965 1.06475 D12 0.08546 -0.00005 -0.00493 -0.00659 -0.01152 0.07395 D13 -3.07222 -0.00003 -0.00464 -0.00466 -0.00930 -3.08151 D14 2.12647 -0.00004 -0.00615 -0.00599 -0.01215 2.11432 D15 -1.03121 -0.00002 -0.00586 -0.00407 -0.00993 -1.04114 D16 2.05110 0.00005 0.00557 0.00630 0.01187 2.06297 D17 -1.07440 0.00002 0.00528 0.00437 0.00965 -1.06475 D18 -0.08546 0.00005 0.00493 0.00659 0.01152 -0.07395 D19 3.07222 0.00003 0.00464 0.00466 0.00930 3.08151 D20 -2.12647 0.00004 0.00615 0.00599 0.01215 -2.11432 D21 1.03121 0.00002 0.00586 0.00407 0.00993 1.04114 D22 -3.13149 -0.00003 -0.00033 -0.00231 -0.00264 -3.13413 D23 0.01538 -0.00003 -0.00102 -0.00112 -0.00215 0.01323 D24 -0.00646 -0.00001 -0.00003 -0.00033 -0.00036 -0.00681 D25 3.14041 0.00000 -0.00072 0.00085 0.00014 3.14055 D26 3.13149 0.00003 0.00033 0.00231 0.00264 3.13413 D27 -0.01538 0.00003 0.00102 0.00112 0.00215 -0.01323 D28 0.00646 0.00001 0.00003 0.00033 0.00036 0.00681 D29 -3.14041 0.00000 0.00072 -0.00085 -0.00014 -3.14055 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.015941 0.001800 NO RMS Displacement 0.006039 0.001200 NO Predicted change in Energy=-2.414538D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558788 0.177182 -0.505467 2 6 0 -0.558788 -0.177182 0.505467 3 1 0 0.667563 1.268116 -0.566857 4 1 0 0.241203 -0.163989 -1.501609 5 1 0 -0.667563 -1.268116 0.566857 6 1 0 -0.241203 0.163989 1.501609 7 6 0 -1.880513 0.446224 0.150774 8 6 0 -2.996418 -0.224936 -0.136507 9 1 0 -1.897727 1.537581 0.121032 10 1 0 -3.922016 0.283698 -0.392749 11 1 0 -3.028368 -1.312871 -0.121183 12 6 0 1.880513 -0.446224 -0.150774 13 6 0 2.996418 0.224936 0.136507 14 1 0 1.897727 -1.537581 -0.121032 15 1 0 3.922016 -0.283698 0.392749 16 1 0 3.028368 1.312871 0.121183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548075 0.000000 3 H 1.098061 2.177774 0.000000 4 H 1.099799 2.160674 1.762518 0.000000 5 H 2.177774 1.098061 3.082262 2.514657 0.000000 6 H 2.160674 1.099799 2.514657 3.059346 1.762518 7 C 2.540320 1.503795 2.771857 2.757609 2.140872 8 C 3.596849 2.521201 3.979844 3.514173 2.646982 9 H 2.877091 2.209290 2.669554 3.178573 3.095803 10 H 4.483487 3.511482 4.697194 4.331557 3.731011 11 H 3.903284 2.789499 4.529904 3.730362 2.459432 12 C 1.503795 2.540320 2.140872 2.142837 2.771857 13 C 2.521201 3.596849 2.646982 3.228916 3.979844 14 H 2.209290 2.877091 3.095803 2.556720 2.669554 15 H 3.511482 4.483487 3.731011 4.141414 4.697194 16 H 2.789499 3.903284 2.459432 3.547233 4.529904 6 7 8 9 10 6 H 0.000000 7 C 2.142837 0.000000 8 C 3.228916 1.333503 0.000000 9 H 2.556720 1.091898 2.092824 0.000000 10 H 4.141414 2.118860 1.086785 2.435968 0.000000 11 H 3.547233 2.118006 1.088512 3.076052 1.849700 12 C 2.757609 3.877204 4.881970 4.276033 5.853263 13 C 3.514173 4.881970 6.015897 5.067143 6.938898 14 H 3.178573 4.276033 5.067143 4.890879 6.104122 15 H 4.331557 5.853263 6.938898 6.104122 7.903657 16 H 3.730362 4.984884 6.223288 4.931219 7.044940 11 12 13 14 15 11 H 0.000000 12 C 4.984884 0.000000 13 C 6.223288 1.333503 0.000000 14 H 4.931219 1.091898 2.092824 0.000000 15 H 7.044940 2.118860 1.086785 2.435968 0.000000 16 H 6.605855 2.118006 1.088512 3.076052 1.849700 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 0.558788 0.177182 -0.505467 2 6 0 -0.558788 -0.177182 0.505467 3 1 0 0.667563 1.268116 -0.566857 4 1 0 0.241203 -0.163989 -1.501609 5 1 0 -0.667563 -1.268116 0.566857 6 1 0 -0.241203 0.163989 1.501609 7 6 0 -1.880513 0.446224 0.150774 8 6 0 -2.996418 -0.224936 -0.136507 9 1 0 -1.897727 1.537581 0.121032 10 1 0 -3.922016 0.283698 -0.392749 11 1 0 -3.028368 -1.312871 -0.121183 12 6 0 1.880513 -0.446224 -0.150774 13 6 0 2.996418 0.224936 0.136507 14 1 0 1.897727 -1.537581 -0.121032 15 1 0 3.922016 -0.283698 0.392749 16 1 0 3.028368 1.312871 0.121183 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2390040 1.3359583 1.3158066 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 211.5194940462 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\react-app linkage\app linkage_HL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000094 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) = -234.611701940 A.U. after 8 cycles NFock= 8 Conv=0.54D-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 -0.000183613 0.000186005 -0.000221070 2 6 0.000183613 -0.000186005 0.000221070 3 1 0.000015311 -0.000050311 0.000059165 4 1 0.000032567 -0.000013931 0.000052998 5 1 -0.000015311 0.000050311 -0.000059165 6 1 -0.000032567 0.000013931 -0.000052998 7 6 -0.000226829 0.000129052 -0.000047925 8 6 0.000030545 -0.000046448 0.000066054 9 1 0.000081315 -0.000015097 -0.000004225 10 1 -0.000042977 -0.000005906 -0.000021386 11 1 -0.000024963 -0.000005117 -0.000021330 12 6 0.000226829 -0.000129052 0.000047925 13 6 -0.000030545 0.000046448 -0.000066054 14 1 -0.000081315 0.000015097 0.000004225 15 1 0.000042977 0.000005906 0.000021386 16 1 0.000024963 0.000005117 0.000021330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226829 RMS 0.000094796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195784 RMS 0.000046247 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= -3.60D-06 DEPred=-2.41D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 3.77D-02 DXNew= 5.6575D-01 1.1323D-01 Trust test= 1.49D+00 RLast= 3.77D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00228 0.00230 0.00648 0.01704 0.01750 Eigenvalues --- 0.03143 0.03198 0.03198 0.03299 0.04027 Eigenvalues --- 0.04028 0.05340 0.05392 0.09193 0.09337 Eigenvalues --- 0.12843 0.12903 0.15976 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16179 0.21776 0.21943 Eigenvalues --- 0.22000 0.22075 0.27538 0.31460 0.32551 Eigenvalues --- 0.35113 0.35331 0.35424 0.35452 0.36369 Eigenvalues --- 0.36418 0.36649 0.36707 0.36806 0.37815 Eigenvalues --- 0.62905 0.68517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.23477050D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50984 -0.46037 -0.15870 0.10922 Iteration 1 RMS(Cart)= 0.00308994 RMS(Int)= 0.00000343 Iteration 2 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 ClnCor: largest displacement from symmetrization is 2.11D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92544 0.00009 0.00004 0.00009 0.00013 2.92557 R2 2.07503 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R3 2.07832 -0.00005 -0.00013 -0.00001 -0.00015 2.07817 R4 2.84176 0.00020 0.00061 0.00013 0.00074 2.84250 R5 2.07503 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R6 2.07832 -0.00005 -0.00013 -0.00001 -0.00015 2.07817 R7 2.84176 0.00020 0.00061 0.00013 0.00074 2.84250 R8 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R9 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R10 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 R11 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R12 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R13 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R14 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 R15 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 A1 1.91287 0.00000 0.00014 -0.00003 0.00011 1.91298 A2 1.88810 0.00000 0.00010 0.00007 0.00017 1.88827 A3 1.96664 -0.00001 -0.00004 -0.00010 -0.00014 1.96650 A4 1.86102 0.00003 0.00030 0.00025 0.00055 1.86157 A5 1.91557 -0.00001 -0.00027 0.00006 -0.00021 1.91536 A6 1.91648 -0.00001 -0.00020 -0.00023 -0.00043 1.91605 A7 1.91287 0.00000 0.00014 -0.00003 0.00011 1.91298 A8 1.88810 0.00000 0.00010 0.00007 0.00017 1.88827 A9 1.96664 -0.00001 -0.00004 -0.00010 -0.00014 1.96650 A10 1.86102 0.00003 0.00030 0.00025 0.00055 1.86157 A11 1.91557 -0.00001 -0.00027 0.00006 -0.00021 1.91536 A12 1.91648 -0.00001 -0.00020 -0.00023 -0.00043 1.91605 A13 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18667 A14 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A15 2.07601 0.00008 0.00048 0.00013 0.00061 2.07662 A16 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A17 2.12300 0.00002 0.00033 -0.00012 0.00022 2.12322 A18 2.03319 -0.00004 -0.00025 -0.00001 -0.00027 2.03292 A19 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18667 A20 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A21 2.07601 0.00008 0.00048 0.00013 0.00061 2.07662 A22 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A23 2.12300 0.00002 0.00033 -0.00012 0.00022 2.12322 A24 2.03319 -0.00004 -0.00025 -0.00001 -0.00027 2.03292 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11891 0.00003 0.00049 0.00032 0.00081 -1.11810 D3 1.00316 0.00002 0.00028 0.00001 0.00029 1.00345 D4 1.11891 -0.00003 -0.00049 -0.00032 -0.00081 1.11810 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.01952 -0.00002 -0.00021 -0.00031 -0.00052 -1.02004 D7 -1.00316 -0.00002 -0.00028 -0.00001 -0.00029 -1.00345 D8 1.01952 0.00002 0.00021 0.00031 0.00052 1.02004 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.06297 -0.00001 -0.00522 -0.00052 -0.00573 -2.06871 D11 1.06475 -0.00002 -0.00435 -0.00141 -0.00577 1.05899 D12 0.07395 -0.00002 -0.00526 -0.00058 -0.00584 0.06810 D13 -3.08151 -0.00003 -0.00440 -0.00148 -0.00588 -3.08739 D14 2.11432 0.00000 -0.00518 -0.00038 -0.00555 2.10877 D15 -1.04114 -0.00001 -0.00431 -0.00128 -0.00559 -1.04672 D16 2.06297 0.00001 0.00522 0.00052 0.00573 2.06871 D17 -1.06475 0.00002 0.00435 0.00141 0.00577 -1.05899 D18 -0.07395 0.00002 0.00526 0.00058 0.00584 -0.06810 D19 3.08151 0.00003 0.00440 0.00148 0.00588 3.08739 D20 -2.11432 0.00000 0.00518 0.00038 0.00555 -2.10877 D21 1.04114 0.00001 0.00431 0.00128 0.00559 1.04672 D22 -3.13413 0.00002 -0.00084 0.00099 0.00015 -3.13398 D23 0.01323 -0.00001 -0.00095 0.00018 -0.00077 0.01246 D24 -0.00681 0.00001 0.00004 0.00007 0.00011 -0.00671 D25 3.14055 -0.00002 -0.00006 -0.00075 -0.00081 3.13974 D26 3.13413 -0.00002 0.00084 -0.00099 -0.00015 3.13398 D27 -0.01323 0.00001 0.00095 -0.00018 0.00077 -0.01246 D28 0.00681 -0.00001 -0.00004 -0.00007 -0.00011 0.00671 D29 -3.14055 0.00002 0.00006 0.00075 0.00081 -3.13974 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.008148 0.001800 NO RMS Displacement 0.003090 0.001200 NO Predicted change in Energy=-7.513641D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559400 0.178580 -0.504350 2 6 0 -0.559400 -0.178580 0.504350 3 1 0 0.668198 1.269577 -0.562825 4 1 0 0.243603 -0.160676 -1.501628 5 1 0 -0.668198 -1.269577 0.562825 6 1 0 -0.243603 0.160676 1.501628 7 6 0 -1.881123 0.445529 0.149215 8 6 0 -2.998074 -0.225148 -0.135176 9 1 0 -1.896493 1.536804 0.116721 10 1 0 -3.923401 0.283813 -0.392010 11 1 0 -3.031268 -1.313008 -0.117673 12 6 0 1.881123 -0.445529 -0.149215 13 6 0 2.998074 0.225147 0.135176 14 1 0 1.896493 -1.536804 -0.116721 15 1 0 3.923401 -0.283813 0.392010 16 1 0 3.031268 1.313008 0.117673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548145 0.000000 3 H 1.097967 2.177847 0.000000 4 H 1.099721 2.160806 1.762741 0.000000 5 H 2.177847 1.097967 3.082263 2.514560 0.000000 6 H 2.160806 1.099721 2.514560 3.059442 1.762741 7 C 2.540582 1.504189 2.772200 2.758120 2.140992 8 C 3.599293 2.521566 3.982291 3.518497 2.646953 9 H 2.874355 2.209212 2.666615 3.174981 3.095722 10 H 4.485443 3.511947 4.699329 4.335060 3.731095 11 H 3.907332 2.789977 4.533647 3.737376 2.459484 12 C 1.504189 2.540582 2.140992 2.142810 2.772200 13 C 2.521566 3.599293 2.646953 3.227244 3.982291 14 H 2.209212 2.874355 3.095722 2.558075 2.666615 15 H 3.511947 4.485443 3.731095 4.140283 4.699329 16 H 2.789977 3.907332 2.459484 3.544708 4.533647 6 7 8 9 10 6 H 0.000000 7 C 2.142810 0.000000 8 C 3.227244 1.333517 0.000000 9 H 2.558075 1.091866 2.093181 0.000000 10 H 4.140283 2.118957 1.086846 2.436626 0.000000 11 H 3.544708 2.118140 1.088507 3.076374 1.849594 12 C 2.758120 3.877826 4.884192 4.274430 5.855201 13 C 3.518497 4.884192 6.019108 5.067305 6.941771 14 H 3.174981 4.274430 5.067305 4.887567 6.104228 15 H 4.335060 5.855201 6.941771 6.104228 7.906275 16 H 3.737376 4.988496 6.227585 4.932840 7.048860 11 12 13 14 15 11 H 0.000000 12 C 4.988496 0.000000 13 C 6.227585 1.333517 0.000000 14 H 4.932840 1.091866 2.093181 0.000000 15 H 7.048860 2.118957 1.086846 2.436626 0.000000 16 H 6.611027 2.118140 1.088507 3.076374 1.849594 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 0.559400 0.178580 -0.504350 2 6 0 -0.559400 -0.178580 0.504350 3 1 0 0.668198 1.269577 -0.562825 4 1 0 0.243603 -0.160676 -1.501628 5 1 0 -0.668198 -1.269577 0.562825 6 1 0 -0.243603 0.160676 1.501628 7 6 0 -1.881123 0.445529 0.149215 8 6 0 -2.998074 -0.225147 -0.135176 9 1 0 -1.896493 1.536804 0.116721 10 1 0 -3.923401 0.283813 -0.392010 11 1 0 -3.031268 -1.313008 -0.117673 12 6 0 1.881123 -0.445529 -0.149215 13 6 0 2.998074 0.225147 0.135176 14 1 0 1.896493 -1.536804 -0.116721 15 1 0 3.923401 -0.283813 0.392010 16 1 0 3.031268 1.313008 0.117673 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706361 1.3349196 1.3145438 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 211.4886135230 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\react-app linkage\app linkage_HL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000006 -0.000055 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) = -234.611702795 A.U. after 7 cycles NFock= 7 Conv=0.78D-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 -0.000014851 0.000015739 -0.000035907 2 6 0.000014851 -0.000015739 0.000035907 3 1 0.000001373 -0.000004095 0.000008752 4 1 -0.000008517 0.000003552 0.000002374 5 1 -0.000001373 0.000004095 -0.000008752 6 1 0.000008517 -0.000003552 -0.000002374 7 6 -0.000020602 -0.000005998 -0.000027299 8 6 0.000014486 0.000014271 -0.000005775 9 1 0.000008230 0.000002200 0.000016258 10 1 -0.000009445 -0.000006615 0.000009473 11 1 -0.000002818 -0.000005128 0.000005246 12 6 0.000020602 0.000005998 0.000027299 13 6 -0.000014486 -0.000014271 0.000005775 14 1 -0.000008230 -0.000002200 -0.000016258 15 1 0.000009445 0.000006615 -0.000009473 16 1 0.000002818 0.000005128 -0.000005246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035907 RMS 0.000013256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015205 RMS 0.000006452 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= -8.55D-07 DEPred=-7.51D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.01D-02 DXMaxT set to 3.36D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00231 0.00648 0.01705 0.01764 Eigenvalues --- 0.03142 0.03198 0.03198 0.03339 0.04029 Eigenvalues --- 0.04033 0.04856 0.05392 0.09217 0.09336 Eigenvalues --- 0.12841 0.12928 0.14630 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16096 0.21621 0.21944 Eigenvalues --- 0.22000 0.22054 0.27272 0.30147 0.31460 Eigenvalues --- 0.35054 0.35331 0.35416 0.35424 0.36369 Eigenvalues --- 0.36425 0.36649 0.36709 0.36806 0.37870 Eigenvalues --- 0.62905 0.68088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.64986336D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90428 0.19932 -0.13754 0.03002 0.00392 Iteration 1 RMS(Cart)= 0.00007928 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 2.57D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92557 0.00000 0.00003 0.00000 0.00003 2.92560 R2 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R3 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R4 2.84250 0.00001 0.00005 0.00002 0.00007 2.84258 R5 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R6 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R7 2.84250 0.00001 0.00005 0.00002 0.00007 2.84258 R8 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R9 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R10 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R11 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R12 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R13 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R14 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R15 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 A1 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A2 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A3 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A4 1.86157 0.00000 0.00009 0.00000 0.00009 1.86166 A5 1.91536 0.00000 0.00001 -0.00004 -0.00003 1.91533 A6 1.91605 0.00001 0.00001 0.00007 0.00008 1.91613 A7 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A8 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A9 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A10 1.86157 0.00000 0.00009 0.00000 0.00009 1.86166 A11 1.91536 0.00000 0.00001 -0.00004 -0.00003 1.91533 A12 1.91605 0.00001 0.00001 0.00007 0.00008 1.91613 A13 2.18667 0.00000 -0.00003 0.00002 -0.00001 2.18666 A14 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A15 2.07662 0.00001 0.00008 0.00002 0.00009 2.07671 A16 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A17 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A18 2.03292 -0.00001 -0.00003 -0.00003 -0.00006 2.03287 A19 2.18667 0.00000 -0.00003 0.00002 -0.00001 2.18666 A20 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A21 2.07662 0.00001 0.00008 0.00002 0.00009 2.07671 A22 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A23 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A24 2.03292 -0.00001 -0.00003 -0.00003 -0.00006 2.03287 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11810 0.00000 0.00011 -0.00002 0.00009 -1.11802 D3 1.00345 0.00001 0.00006 0.00006 0.00012 1.00356 D4 1.11810 0.00000 -0.00011 0.00002 -0.00009 1.11802 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02004 0.00000 -0.00005 0.00008 0.00003 -1.02001 D7 -1.00345 -0.00001 -0.00006 -0.00006 -0.00012 -1.00356 D8 1.02004 0.00000 0.00005 -0.00008 -0.00003 1.02001 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.06871 0.00000 0.00010 -0.00004 0.00006 -2.06864 D11 1.05899 0.00000 0.00026 0.00001 0.00027 1.05925 D12 0.06810 -0.00001 0.00004 -0.00009 -0.00005 0.06806 D13 -3.08739 0.00000 0.00020 -0.00004 0.00016 -3.08723 D14 2.10877 0.00000 0.00016 -0.00007 0.00009 2.10886 D15 -1.04672 0.00001 0.00031 -0.00002 0.00029 -1.04643 D16 2.06871 0.00000 -0.00010 0.00004 -0.00006 2.06864 D17 -1.05899 0.00000 -0.00026 -0.00001 -0.00027 -1.05925 D18 -0.06810 0.00001 -0.00004 0.00009 0.00005 -0.06806 D19 3.08739 0.00000 -0.00020 0.00004 -0.00016 3.08723 D20 -2.10877 0.00000 -0.00016 0.00007 -0.00009 -2.10886 D21 1.04672 -0.00001 -0.00031 0.00002 -0.00029 1.04643 D22 -3.13398 -0.00001 -0.00017 -0.00004 -0.00021 -3.13419 D23 0.01246 0.00000 -0.00001 0.00005 0.00004 0.01251 D24 -0.00671 0.00000 -0.00001 0.00001 0.00000 -0.00671 D25 3.13974 0.00001 0.00015 0.00010 0.00025 3.13999 D26 3.13398 0.00001 0.00017 0.00004 0.00021 3.13419 D27 -0.01246 0.00000 0.00001 -0.00005 -0.00004 -0.01251 D28 0.00671 0.00000 0.00001 -0.00001 0.00000 0.00671 D29 -3.13974 -0.00001 -0.00015 -0.00010 -0.00025 -3.13999 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000219 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-1.588767D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5481 -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(1,12) 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(2,7) 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) 109.6058 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.1899 -DE/DX = 0.0 ! ! A3 A(2,1,12) 112.672 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.6601 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.7419 -DE/DX = 0.0 ! ! A6 A(4,1,12) 109.7814 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.6058 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.1899 -DE/DX = 0.0 ! ! A9 A(1,2,7) 112.672 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.6601 -DE/DX = 0.0 ! ! A11 A(5,2,7) 109.7419 -DE/DX = 0.0 ! ! A12 A(6,2,7) 109.7814 -DE/DX = 0.0 ! ! A13 A(2,7,8) 125.2867 -DE/DX = 0.0 ! ! A14 A(2,7,9) 115.7271 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.9815 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8701 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.6516 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.4778 -DE/DX = 0.0 ! ! A19 A(1,12,13) 125.2867 -DE/DX = 0.0 ! ! A20 A(1,12,14) 115.7271 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9815 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8701 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.6516 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4778 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -64.0626 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) 57.4933 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 64.0626 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) -58.4441 -DE/DX = 0.0 ! ! D7 D(12,1,2,5) -57.4933 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) 58.4441 -DE/DX = 0.0 ! ! D9 D(12,1,2,7) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -118.5281 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) 60.6754 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) 3.9021 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) -176.8944 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) 120.8236 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) -59.9729 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) 118.5281 -DE/DX = 0.0 ! ! D17 D(1,2,7,9) -60.6754 -DE/DX = 0.0 ! ! D18 D(5,2,7,8) -3.9021 -DE/DX = 0.0 ! ! D19 D(5,2,7,9) 176.8944 -DE/DX = 0.0 ! ! D20 D(6,2,7,8) -120.8236 -DE/DX = 0.0 ! ! D21 D(6,2,7,9) 59.9729 -DE/DX = 0.0 ! ! D22 D(2,7,8,10) -179.564 -DE/DX = 0.0 ! ! D23 D(2,7,8,11) 0.714 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.3843 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.8938 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) 179.564 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) -0.714 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.3843 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.8938 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559400 0.178580 -0.504350 2 6 0 -0.559400 -0.178580 0.504350 3 1 0 0.668198 1.269577 -0.562825 4 1 0 0.243603 -0.160676 -1.501628 5 1 0 -0.668198 -1.269577 0.562825 6 1 0 -0.243603 0.160676 1.501628 7 6 0 -1.881123 0.445529 0.149215 8 6 0 -2.998074 -0.225148 -0.135176 9 1 0 -1.896493 1.536804 0.116721 10 1 0 -3.923401 0.283813 -0.392010 11 1 0 -3.031268 -1.313008 -0.117673 12 6 0 1.881123 -0.445529 -0.149215 13 6 0 2.998074 0.225147 0.135176 14 1 0 1.896493 -1.536804 -0.116721 15 1 0 3.923401 -0.283813 0.392010 16 1 0 3.031268 1.313008 0.117673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548145 0.000000 3 H 1.097967 2.177847 0.000000 4 H 1.099721 2.160806 1.762741 0.000000 5 H 2.177847 1.097967 3.082263 2.514560 0.000000 6 H 2.160806 1.099721 2.514560 3.059442 1.762741 7 C 2.540582 1.504189 2.772200 2.758120 2.140992 8 C 3.599293 2.521566 3.982291 3.518497 2.646953 9 H 2.874355 2.209212 2.666615 3.174981 3.095722 10 H 4.485443 3.511947 4.699329 4.335060 3.731095 11 H 3.907332 2.789977 4.533647 3.737376 2.459484 12 C 1.504189 2.540582 2.140992 2.142810 2.772200 13 C 2.521566 3.599293 2.646953 3.227244 3.982291 14 H 2.209212 2.874355 3.095722 2.558075 2.666615 15 H 3.511947 4.485443 3.731095 4.140283 4.699329 16 H 2.789977 3.907332 2.459484 3.544708 4.533647 6 7 8 9 10 6 H 0.000000 7 C 2.142810 0.000000 8 C 3.227244 1.333517 0.000000 9 H 2.558075 1.091866 2.093181 0.000000 10 H 4.140283 2.118957 1.086846 2.436626 0.000000 11 H 3.544708 2.118140 1.088507 3.076374 1.849594 12 C 2.758120 3.877826 4.884192 4.274430 5.855201 13 C 3.518497 4.884192 6.019108 5.067305 6.941771 14 H 3.174981 4.274430 5.067305 4.887567 6.104228 15 H 4.335060 5.855201 6.941771 6.104228 7.906275 16 H 3.737376 4.988496 6.227585 4.932840 7.048860 11 12 13 14 15 11 H 0.000000 12 C 4.988496 0.000000 13 C 6.227585 1.333517 0.000000 14 H 4.932840 1.091866 2.093181 0.000000 15 H 7.048860 2.118957 1.086846 2.436626 0.000000 16 H 6.611027 2.118140 1.088507 3.076374 1.849594 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 0.559400 0.178580 -0.504350 2 6 0 -0.559400 -0.178580 0.504350 3 1 0 0.668198 1.269577 -0.562825 4 1 0 0.243603 -0.160676 -1.501628 5 1 0 -0.668198 -1.269577 0.562825 6 1 0 -0.243603 0.160676 1.501628 7 6 0 -1.881123 0.445529 0.149215 8 6 0 -2.998074 -0.225147 -0.135176 9 1 0 -1.896493 1.536804 0.116721 10 1 0 -3.923401 0.283813 -0.392010 11 1 0 -3.031268 -1.313008 -0.117673 12 6 0 1.881123 -0.445529 -0.149215 13 6 0 2.998074 0.225147 0.135176 14 1 0 1.896493 -1.536804 -0.116721 15 1 0 3.923401 -0.283813 0.392010 16 1 0 3.031268 1.313008 0.117673 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706361 1.3349196 1.3145438 ********************************************************************** 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 -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63051 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47486 -0.45811 -0.43915 Alpha occ. eigenvalues -- -0.40099 -0.39954 -0.38019 -0.35063 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18783 0.18829 Alpha virt. eigenvalues -- 0.19137 0.20590 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37743 0.48796 0.51644 0.53033 Alpha virt. eigenvalues -- 0.53182 0.54847 0.58045 0.60564 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66974 0.67848 0.68782 0.70381 Alpha virt. eigenvalues -- 0.74650 0.76293 0.79363 0.83500 0.84899 Alpha virt. eigenvalues -- 0.86693 0.87554 0.90041 0.90130 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95921 0.96569 0.99380 1.10446 Alpha virt. eigenvalues -- 1.17509 1.18920 1.30465 1.30975 1.33681 Alpha virt. eigenvalues -- 1.37829 1.47345 1.48764 1.60917 1.62160 Alpha virt. eigenvalues -- 1.67723 1.71127 1.75443 1.85539 1.90204 Alpha virt. eigenvalues -- 1.91171 1.94119 1.98940 1.99924 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13630 2.20150 2.23359 2.25374 Alpha virt. eigenvalues -- 2.34895 2.35735 2.41820 2.46366 2.51928 Alpha virt. eigenvalues -- 2.59881 2.61735 2.78447 2.78811 2.85132 Alpha virt. eigenvalues -- 2.93619 4.10563 4.12836 4.18607 4.32167 Alpha virt. eigenvalues -- 4.39387 4.51475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054573 0.351923 0.367797 0.363102 -0.038447 -0.043998 2 C 0.351923 5.054573 -0.038447 -0.043998 0.367797 0.363102 3 H 0.367797 -0.038447 0.597700 -0.035492 0.005352 -0.004591 4 H 0.363102 -0.043998 -0.035492 0.596267 -0.004591 0.006300 5 H -0.038447 0.367797 0.005352 -0.004591 0.597700 -0.035492 6 H -0.043998 0.363102 -0.004591 0.006300 -0.035492 0.596267 7 C -0.041045 0.388354 -0.002063 0.000499 -0.037936 -0.032383 8 C -0.001603 -0.032351 0.000082 0.001655 -0.006777 0.000825 9 H -0.002103 -0.056889 0.004040 -0.000168 0.005400 -0.001959 10 H -0.000103 0.004904 0.000005 -0.000051 0.000054 -0.000207 11 H 0.000191 -0.012410 0.000020 0.000066 0.007090 0.000154 12 C 0.388354 -0.041045 -0.037936 -0.032383 -0.002063 0.000499 13 C -0.032351 -0.001603 -0.006777 0.000825 0.000082 0.001655 14 H -0.056889 -0.002103 0.005400 -0.001959 0.004040 -0.000168 15 H 0.004904 -0.000103 0.000054 -0.000207 0.000005 -0.000051 16 H -0.012410 0.000191 0.007090 0.000154 0.000020 0.000066 7 8 9 10 11 12 1 C -0.041045 -0.001603 -0.002103 -0.000103 0.000191 0.388354 2 C 0.388354 -0.032351 -0.056889 0.004904 -0.012410 -0.041045 3 H -0.002063 0.000082 0.004040 0.000005 0.000020 -0.037936 4 H 0.000499 0.001655 -0.000168 -0.000051 0.000066 -0.032383 5 H -0.037936 -0.006777 0.005400 0.000054 0.007090 -0.002063 6 H -0.032383 0.000825 -0.001959 -0.000207 0.000154 0.000499 7 C 4.770363 0.684998 0.367102 -0.024702 -0.035273 0.003961 8 C 0.684998 5.007037 -0.047490 0.365378 0.368722 -0.000045 9 H 0.367102 -0.047490 0.610139 -0.008201 0.006120 0.000030 10 H -0.024702 0.365378 -0.008201 0.568443 -0.043775 0.000002 11 H -0.035273 0.368722 0.006120 -0.043775 0.574895 -0.000008 12 C 0.003961 -0.000045 0.000030 0.000002 -0.000008 4.770363 13 C -0.000045 -0.000001 0.000000 0.000000 0.000000 0.684998 14 H 0.000030 0.000000 0.000006 0.000000 0.000000 0.367102 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024702 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.035273 13 14 15 16 1 C -0.032351 -0.056889 0.004904 -0.012410 2 C -0.001603 -0.002103 -0.000103 0.000191 3 H -0.006777 0.005400 0.000054 0.007090 4 H 0.000825 -0.001959 -0.000207 0.000154 5 H 0.000082 0.004040 0.000005 0.000020 6 H 0.001655 -0.000168 -0.000051 0.000066 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 0.684998 0.367102 -0.024702 -0.035273 13 C 5.007037 -0.047490 0.365378 0.368722 14 H -0.047490 0.610139 -0.008201 0.006120 15 H 0.365378 -0.008201 0.568443 -0.043775 16 H 0.368722 0.006120 -0.043775 0.574895 Mulliken charges: 1 1 C -0.301896 2 C -0.301896 3 H 0.137767 4 H 0.149982 5 H 0.137767 6 H 0.149982 7 C -0.041853 8 C -0.340432 9 H 0.123974 10 H 0.138252 11 H 0.134207 12 C -0.041853 13 C -0.340432 14 H 0.123974 15 H 0.138252 16 H 0.134207 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014148 2 C -0.014148 7 C 0.082121 8 C -0.067973 12 C 0.082121 13 C -0.067973 Electronic spatial extent (au): = 926.1820 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= -38.3818 YY= -35.7636 ZZ= -40.5728 XY= -0.0858 XZ= 1.1518 YZ= 0.1042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1424 YY= 2.4758 ZZ= -2.3334 XY= -0.0858 XZ= 1.1518 YZ= 0.1042 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= -1038.2672 YYYY= -100.1729 ZZZZ= -84.2133 XXXY= -8.1881 XXXZ= 27.9267 YYYX= -0.5153 YYYZ= 0.9528 ZZZX= -0.2340 ZZZY= 2.0403 XXYY= -187.2619 XXZZ= -215.7664 YYZZ= -33.3414 XXYZ= -1.7319 YYXZ= 0.3405 ZZXY= -0.8851 N-N= 2.114886135230D+02 E-N=-9.649438907963D+02 KE= 2.322230967382D+02 Symmetry AG KE= 1.176805842117D+02 Symmetry AU KE= 1.145425125265D+02 1|1| IMPERIAL COLLEGE-CHWS-129|FOpt|RB3LYP|6-31G(d)|C6H10|IR511|02-Dec -2013|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required|| 0,1|C,0.5593998588,0.1785798415,-0.5043500306|C,-0.559399857,-0.178579 8433,0.5043500272|H,0.6681983117,1.2695769991,-0.5628247215|H,0.243602 7053,-0.1606757978,-1.5016284791|H,-0.66819831,-1.2695770008,0.5628247 18|H,-0.2436027035,0.160675796,1.5016284756|C,-1.8811225608,0.44552947 7,0.1492152494|C,-2.9980743704,-0.2251475002,-0.1351758036|H,-1.896493 4238,1.536803975,0.116720984|H,-3.923400843,0.283812834,-0.3920098893| H,-3.0312676881,-1.3130076332,-0.1176727147|C,1.8811225625,-0.44552947 87,-0.1492152529|C,2.9980743721,0.2251474985,0.1351758001|H,1.89649342 55,-1.5368039768,-0.1167209875|H,3.9234008447,-0.2838128357,0.39200988 59|H,3.0312676899,1.3130076315,0.1176727112||Version=EM64W-G09RevD.01| State=1-AG|HF=-234.6117028|RMSD=7.835e-009|RMSF=1.326e-005|Dipole=0.,0 .,0.|Quadrupole=-0.1058629,1.8406912,-1.7348283,-0.063808,0.8563354,0. 0774464|PG=CI [X(C6H10)]||@ IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 10:33:37 2013.