Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5880. 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 12-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\anti2_reopt.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine -------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- anti2_reopt ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.95624 -0.14653 0.21895 H -2.97488 -0.15382 1.29341 H -3.87296 -0.40775 -0.27455 C -1.8702 0.16909 -0.45418 H -1.89026 0.16536 -1.53091 C -0.54387 0.5274 0.16975 H -0.64951 0.60256 1.24674 H -0.21005 1.49283 -0.19759 C 0.54387 -0.5274 -0.16975 H 0.64951 -0.60256 -1.24674 H 0.21005 -1.49283 0.19759 C 1.8702 -0.16909 0.45418 C 2.95624 0.14653 -0.21895 H 1.89026 -0.16536 1.53091 H 3.87296 0.40775 0.27455 H 2.97488 0.15382 -1.29341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0848 estimate D2E/DX2 ! ! R7 R(6,8) 1.0856 estimate D2E/DX2 ! ! R8 R(6,9) 1.5528 estimate D2E/DX2 ! ! R9 R(9,10) 1.0848 estimate D2E/DX2 ! ! R10 R(9,11) 1.0856 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.3161 estimate D2E/DX2 ! ! R13 R(12,14) 1.0769 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3095 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8227 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8675 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6797 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8058 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5065 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9612 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9726 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3488 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.715 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4122 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.3445 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4122 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3445 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3488 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.715 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9612 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9726 estimate D2E/DX2 ! ! A19 A(9,12,13) 124.8058 estimate D2E/DX2 ! ! A20 A(9,12,14) 115.5065 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6797 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8675 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8227 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3095 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9897 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.0921 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.1899 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.1081 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -6.7722 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -125.2257 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 114.6688 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 174.2692 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 55.8156 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -64.2899 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 58.2398 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -58.9374 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 62.8228 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -58.2398 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -62.8228 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 58.9374 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -114.6688 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 64.2899 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 6.7722 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -174.2692 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 125.2257 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -55.8156 estimate D2E/DX2 ! ! D26 D(9,12,13,15) 179.1081 estimate D2E/DX2 ! ! D27 D(9,12,13,16) -1.0921 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.1899 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.9897 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956243 -0.146530 0.218949 2 1 0 -2.974882 -0.153823 1.293409 3 1 0 -3.872959 -0.407748 -0.274552 4 6 0 -1.870201 0.169087 -0.454176 5 1 0 -1.890260 0.165356 -1.530907 6 6 0 -0.543872 0.527397 0.169748 7 1 0 -0.649511 0.602559 1.246742 8 1 0 -0.210047 1.492832 -0.197587 9 6 0 0.543872 -0.527397 -0.169748 10 1 0 0.649511 -0.602559 -1.246742 11 1 0 0.210047 -1.492832 0.197587 12 6 0 1.870201 -0.169087 0.454176 13 6 0 2.956243 0.146530 -0.218949 14 1 0 1.890260 -0.165356 1.530907 15 1 0 3.872959 0.407748 0.274552 16 1 0 2.974882 0.153823 -1.293409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074646 0.000000 3 H 1.073381 1.824698 0.000000 4 C 1.316131 2.092521 2.091900 0.000000 5 H 2.072581 3.042210 2.416189 1.076924 0.000000 6 C 2.505221 2.763418 3.486361 1.508912 2.199104 7 H 2.634105 2.445740 3.704818 2.138014 3.073424 8 H 3.225307 3.546667 4.127354 2.138749 2.522508 9 C 3.542168 3.829101 4.419694 2.528584 2.873614 10 H 3.918887 4.448590 4.629885 2.751825 2.668497 11 H 3.440695 3.624575 4.251031 2.741204 3.185681 12 C 4.832225 4.917252 5.794125 3.863944 4.265380 13 C 5.935919 6.128269 6.851884 4.832225 5.020974 14 H 5.020974 4.870948 6.044264 4.265380 4.876105 15 H 6.851884 6.945959 7.808059 5.794125 6.044264 16 H 6.128269 6.495072 6.945959 4.917252 4.870948 6 7 8 9 10 6 C 0.000000 7 H 1.084770 0.000000 8 H 1.085559 1.752655 0.000000 9 C 1.552751 2.169656 2.156501 0.000000 10 H 2.169656 3.058959 2.496043 1.084770 0.000000 11 H 2.156501 2.496043 3.040860 1.085559 1.752655 12 C 2.528584 2.751825 2.741204 1.508912 2.138014 13 C 3.542168 3.918887 3.440695 2.505221 2.634105 14 H 2.873614 2.668497 3.185681 2.199104 3.073424 15 H 4.419694 4.629885 4.251031 3.486361 3.704818 16 H 3.829101 4.448590 3.624575 2.763418 2.445740 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 C 3.225307 1.316131 0.000000 14 H 2.522508 1.076924 2.072581 0.000000 15 H 4.127354 2.091900 1.073381 2.416189 0.000000 16 H 3.546667 2.092521 1.074646 3.042210 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956243 -0.146530 0.218949 2 1 0 -2.974882 -0.153823 1.293409 3 1 0 -3.872959 -0.407748 -0.274552 4 6 0 -1.870201 0.169087 -0.454176 5 1 0 -1.890260 0.165356 -1.530907 6 6 0 -0.543872 0.527397 0.169748 7 1 0 -0.649511 0.602559 1.246742 8 1 0 -0.210047 1.492832 -0.197587 9 6 0 0.543872 -0.527397 -0.169748 10 1 0 0.649511 -0.602559 -1.246742 11 1 0 0.210047 -1.492832 0.197587 12 6 0 1.870201 -0.169087 0.454176 13 6 0 2.956243 0.146530 -0.218949 14 1 0 1.890260 -0.165356 1.530907 15 1 0 3.872959 0.407748 0.274552 16 1 0 2.974882 0.153823 -1.293409 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053265 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 213.0976916230 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.43D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609553572 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18343 -10.18325 -10.18230 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81017 -0.77126 -0.71179 -0.63158 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47883 -0.46004 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40158 -0.38038 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32613 -0.26175 -0.24779 Alpha virt. eigenvalues -- 0.02333 0.03337 0.11079 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15105 0.15612 0.16311 0.19169 0.19232 Alpha virt. eigenvalues -- 0.19683 0.20900 0.24102 0.29672 0.31578 Alpha virt. eigenvalues -- 0.37757 0.38181 0.48662 0.50989 0.53037 Alpha virt. eigenvalues -- 0.53214 0.54912 0.58120 0.60414 0.60608 Alpha virt. eigenvalues -- 0.65290 0.67155 0.68470 0.69644 0.70107 Alpha virt. eigenvalues -- 0.75213 0.76897 0.79560 0.84319 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88792 0.90952 0.91332 0.94480 Alpha virt. eigenvalues -- 0.94559 0.96766 0.97902 1.00197 1.11373 Alpha virt. eigenvalues -- 1.18441 1.19749 1.31240 1.32493 1.34805 Alpha virt. eigenvalues -- 1.37441 1.47136 1.49152 1.60034 1.61919 Alpha virt. eigenvalues -- 1.68260 1.71868 1.75977 1.84561 1.91066 Alpha virt. eigenvalues -- 1.92667 1.95285 2.00604 2.00715 2.02947 Alpha virt. eigenvalues -- 2.10832 2.14557 2.21391 2.25221 2.26409 Alpha virt. eigenvalues -- 2.37023 2.38052 2.43405 2.47895 2.51598 Alpha virt. eigenvalues -- 2.61164 2.64068 2.79178 2.80635 2.87305 Alpha virt. eigenvalues -- 2.94869 4.11925 4.14382 4.19010 4.33367 Alpha virt. eigenvalues -- 4.40023 4.51780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993767 0.370517 0.366701 0.696101 -0.049096 -0.032578 2 H 0.370517 0.575950 -0.045747 -0.035491 0.006652 -0.013614 3 H 0.366701 -0.045747 0.570548 -0.024941 -0.008986 0.005339 4 C 0.696101 -0.035491 -0.024941 4.758323 0.368939 0.389212 5 H -0.049096 0.006652 -0.008986 0.368939 0.610590 -0.057387 6 C -0.032578 -0.013614 0.005339 0.389212 -0.057387 5.051638 7 H -0.007220 0.007242 0.000047 -0.037344 0.005550 0.369324 8 H 0.001488 0.000174 -0.000224 -0.031327 -0.002378 0.364680 9 C -0.002432 0.000234 -0.000113 -0.043173 -0.001888 0.355127 10 H 0.000078 0.000025 0.000005 -0.002162 0.003953 -0.038302 11 H 0.002030 0.000101 -0.000066 0.000363 -0.000183 -0.043135 12 C -0.000024 -0.000013 0.000002 0.004245 0.000007 -0.043173 13 C -0.000002 0.000000 0.000000 -0.000024 0.000001 -0.002432 14 H 0.000001 0.000000 0.000000 0.000007 0.000006 -0.001888 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000113 16 H 0.000000 0.000000 0.000000 -0.000013 0.000000 0.000234 7 8 9 10 11 12 1 C -0.007220 0.001488 -0.002432 0.000078 0.002030 -0.000024 2 H 0.007242 0.000174 0.000234 0.000025 0.000101 -0.000013 3 H 0.000047 -0.000224 -0.000113 0.000005 -0.000066 0.000002 4 C -0.037344 -0.031327 -0.043173 -0.002162 0.000363 0.004245 5 H 0.005550 -0.002378 -0.001888 0.003953 -0.000183 0.000007 6 C 0.369324 0.364680 0.355127 -0.038302 -0.043135 -0.043173 7 H 0.594860 -0.035777 -0.038302 0.005537 -0.004714 -0.002162 8 H -0.035777 0.592128 -0.043135 -0.004714 0.006385 0.000363 9 C -0.038302 -0.043135 5.051638 0.369324 0.364680 0.389212 10 H 0.005537 -0.004714 0.369324 0.594860 -0.035777 -0.037344 11 H -0.004714 0.006385 0.364680 -0.035777 0.592128 -0.031327 12 C -0.002162 0.000363 0.389212 -0.037344 -0.031327 4.758323 13 C 0.000078 0.002030 -0.032578 -0.007220 0.001488 0.696101 14 H 0.003953 -0.000183 -0.057387 0.005550 -0.002378 0.368939 15 H 0.000005 -0.000066 0.005339 0.000047 -0.000224 -0.024941 16 H 0.000025 0.000101 -0.013614 0.007242 0.000174 -0.035491 13 14 15 16 1 C -0.000002 0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000024 0.000007 0.000002 -0.000013 5 H 0.000001 0.000006 0.000000 0.000000 6 C -0.002432 -0.001888 -0.000113 0.000234 7 H 0.000078 0.003953 0.000005 0.000025 8 H 0.002030 -0.000183 -0.000066 0.000101 9 C -0.032578 -0.057387 0.005339 -0.013614 10 H -0.007220 0.005550 0.000047 0.007242 11 H 0.001488 -0.002378 -0.000224 0.000174 12 C 0.696101 0.368939 -0.024941 -0.035491 13 C 4.993767 -0.049096 0.366701 0.370517 14 H -0.049096 0.610590 -0.008986 0.006652 15 H 0.366701 -0.008986 0.570548 -0.045747 16 H 0.370517 0.006652 -0.045747 0.575950 Mulliken charges: 1 1 C -0.339331 2 H 0.133970 3 H 0.137433 4 C -0.042718 5 H 0.124220 6 C -0.302932 7 H 0.138898 8 H 0.150458 9 C -0.302932 10 H 0.138898 11 H 0.150458 12 C -0.042718 13 C -0.339331 14 H 0.124220 15 H 0.137433 16 H 0.133970 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067927 4 C 0.081502 6 C -0.013575 9 C -0.013575 12 C 0.081502 13 C -0.067927 Electronic spatial extent (au): = 908.1607 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4335 YY= -40.3330 ZZ= -35.6269 XY= 1.2059 XZ= 0.1192 YZ= -0.2610 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3024 YY= -2.2018 ZZ= 2.5042 XY= 1.2059 XZ= 0.1192 YZ= -0.2610 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.9052 YYYY= -86.3311 ZZZZ= -98.7789 XXXY= 27.8051 XXXZ= 6.2961 YYYX= -0.1016 YYYZ= -1.1441 ZZZX= -0.9407 ZZZY= -0.2305 XXYY= -209.6563 XXZZ= -182.6309 YYZZ= -33.1645 XXYZ= 1.1650 YYXZ= 0.1613 ZZXY= 0.2581 N-N= 2.130976916230D+02 E-N=-9.683960248545D+02 KE= 2.325014122186D+02 Symmetry AG KE= 1.178149085347D+02 Symmetry AU KE= 1.146865036839D+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 -0.010371131 -0.002938507 0.004732747 2 1 -0.000138913 0.000023879 0.010014707 3 1 -0.008655239 -0.002542827 -0.004418831 4 6 0.019031557 0.007155020 0.001584162 5 1 -0.000418882 -0.000312347 -0.010243960 6 6 -0.003629326 -0.012468453 -0.008503068 7 1 -0.000976765 0.001389146 0.008106394 8 1 0.002818707 0.007751477 -0.002102668 9 6 0.003629326 0.012468453 0.008503068 10 1 0.000976765 -0.001389146 -0.008106394 11 1 -0.002818707 -0.007751477 0.002102668 12 6 -0.019031557 -0.007155020 -0.001584162 13 6 0.010371131 0.002938507 -0.004732747 14 1 0.000418882 0.000312347 0.010243960 15 1 0.008655239 0.002542827 0.004418831 16 1 0.000138913 -0.000023879 -0.010014707 ------------------------------------------------------------------- Cartesian Forces: Max 0.019031557 RMS 0.007196396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022405986 RMS 0.005333489 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00648 0.00648 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12676 0.12676 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27419 0.31460 0.31460 Eigenvalues --- 0.35331 0.35331 0.35424 0.35424 0.36369 Eigenvalues --- 0.36369 0.36649 0.36649 0.36806 0.36806 Eigenvalues --- 0.62905 0.62905 RFO step: Lambda=-4.26742646D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02375316 RMS(Int)= 0.00008839 Iteration 2 RMS(Cart)= 0.00009137 RMS(Int)= 0.00001718 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001718 ClnCor: largest displacement from symmetrization is 9.81D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 0.01002 0.00000 0.02701 0.02701 2.05780 R2 2.02840 0.01004 0.00000 0.02697 0.02697 2.05537 R3 2.48713 0.02241 0.00000 0.03538 0.03538 2.52251 R4 2.03509 0.01025 0.00000 0.02786 0.02786 2.06295 R5 2.85143 -0.00053 0.00000 -0.00167 -0.00167 2.84976 R6 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R7 2.05141 0.00847 0.00000 0.02369 0.02369 2.07510 R8 2.93427 0.00014 0.00000 0.00049 0.00049 2.93477 R9 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R10 2.05141 0.00847 0.00000 0.02369 0.02369 2.07510 R11 2.85143 -0.00053 0.00000 -0.00167 -0.00167 2.84976 R12 2.48713 0.02241 0.00000 0.03538 0.03538 2.52251 R13 2.03509 0.01025 0.00000 0.02786 0.02786 2.06295 R14 2.02840 0.01004 0.00000 0.02697 0.02697 2.05537 R15 2.03079 0.01002 0.00000 0.02701 0.02701 2.05780 A1 2.02998 -0.00011 0.00000 -0.00068 -0.00068 2.02931 A2 2.12621 -0.00023 0.00000 -0.00141 -0.00141 2.12480 A3 2.12699 0.00034 0.00000 0.00209 0.00209 2.12907 A4 2.08880 -0.00110 0.00000 -0.00540 -0.00540 2.08340 A5 2.17827 0.00160 0.00000 0.00714 0.00714 2.18541 A6 2.01597 -0.00051 0.00000 -0.00178 -0.00178 2.01419 A7 1.91918 -0.00118 0.00000 -0.00417 -0.00424 1.91495 A8 1.91938 -0.00057 0.00000 -0.00071 -0.00072 1.91867 A9 1.94340 0.00303 0.00000 0.01629 0.01626 1.95966 A10 1.87998 -0.00008 0.00000 -0.00971 -0.00973 1.87025 A11 1.90960 -0.00025 0.00000 0.00231 0.00228 1.91188 A12 1.89097 -0.00105 0.00000 -0.00485 -0.00487 1.88610 A13 1.90960 -0.00025 0.00000 0.00231 0.00228 1.91188 A14 1.89097 -0.00105 0.00000 -0.00485 -0.00487 1.88610 A15 1.94340 0.00303 0.00000 0.01629 0.01626 1.95966 A16 1.87998 -0.00008 0.00000 -0.00971 -0.00973 1.87025 A17 1.91918 -0.00118 0.00000 -0.00417 -0.00424 1.91495 A18 1.91938 -0.00057 0.00000 -0.00071 -0.00072 1.91867 A19 2.17827 0.00160 0.00000 0.00714 0.00714 2.18541 A20 2.01597 -0.00051 0.00000 -0.00178 -0.00178 2.01419 A21 2.08880 -0.00110 0.00000 -0.00540 -0.00540 2.08340 A22 2.12699 0.00034 0.00000 0.00209 0.00209 2.12907 A23 2.12621 -0.00023 0.00000 -0.00141 -0.00141 2.12480 A24 2.02998 -0.00011 0.00000 -0.00068 -0.00068 2.02931 D1 -3.14141 0.00004 0.00000 0.00048 0.00048 -3.14093 D2 0.01906 0.00010 0.00000 0.00328 0.00328 0.02234 D3 -0.00331 0.00004 0.00000 0.00033 0.00033 -0.00299 D4 -3.12603 0.00009 0.00000 0.00313 0.00313 -3.12290 D5 -0.11820 -0.00060 0.00000 0.00105 0.00106 -0.11714 D6 -2.18560 0.00056 0.00000 0.01593 0.01594 -2.16967 D7 2.00135 0.00030 0.00000 0.01195 0.01194 2.01329 D8 3.04157 -0.00054 0.00000 0.00379 0.00380 3.04537 D9 0.97417 0.00062 0.00000 0.01867 0.01868 0.99284 D10 -1.12207 0.00036 0.00000 0.01469 0.01468 -1.10739 D11 1.01648 -0.00033 0.00000 -0.00701 -0.00705 1.00943 D12 -1.02865 0.00050 0.00000 0.00608 0.00605 -1.02260 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.09646 0.00083 0.00000 0.01309 0.01310 1.10957 D16 -1.01648 0.00033 0.00000 0.00701 0.00705 -1.00943 D17 -1.09646 -0.00083 0.00000 -0.01309 -0.01310 -1.10957 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02865 -0.00050 0.00000 -0.00608 -0.00605 1.02260 D20 -2.00135 -0.00030 0.00000 -0.01195 -0.01194 -2.01329 D21 1.12207 -0.00036 0.00000 -0.01469 -0.01468 1.10739 D22 0.11820 0.00060 0.00000 -0.00105 -0.00106 0.11714 D23 -3.04157 0.00054 0.00000 -0.00379 -0.00380 -3.04537 D24 2.18560 -0.00056 0.00000 -0.01593 -0.01594 2.16967 D25 -0.97417 -0.00062 0.00000 -0.01867 -0.01868 -0.99284 D26 3.12603 -0.00009 0.00000 -0.00313 -0.00313 3.12290 D27 -0.01906 -0.00010 0.00000 -0.00328 -0.00328 -0.02234 D28 0.00331 -0.00004 0.00000 -0.00033 -0.00033 0.00299 D29 3.14141 -0.00004 0.00000 -0.00048 -0.00048 3.14093 Item Value Threshold Converged? Maximum Force 0.022406 0.000450 NO RMS Force 0.005333 0.000300 NO Maximum Displacement 0.078497 0.001800 NO RMS Displacement 0.023719 0.001200 NO Predicted change in Energy=-2.160850D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.986867 -0.145430 0.224054 2 1 0 -3.011690 -0.148376 1.312708 3 1 0 -3.914498 -0.408261 -0.279345 4 6 0 -1.879457 0.167668 -0.452292 5 1 0 -1.898202 0.158838 -1.543762 6 6 0 -0.551348 0.519979 0.169117 7 1 0 -0.661059 0.597533 1.257789 8 1 0 -0.216901 1.501047 -0.193468 9 6 0 0.551348 -0.519979 -0.169117 10 1 0 0.661059 -0.597533 -1.257789 11 1 0 0.216901 -1.501047 0.193468 12 6 0 1.879457 -0.167668 0.452292 13 6 0 2.986867 0.145430 -0.224054 14 1 0 1.898202 -0.158838 1.543762 15 1 0 3.914498 0.408261 0.279345 16 1 0 3.011690 0.148376 -1.312708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088941 0.000000 3 H 1.087653 1.848576 0.000000 4 C 1.334853 2.120628 2.122027 0.000000 5 H 2.098319 3.081178 2.446589 1.091666 0.000000 6 C 2.525379 2.794241 3.517602 1.508027 2.208708 7 H 2.651412 2.466752 3.736210 2.143281 3.093810 8 H 3.249296 3.577710 4.162338 2.146854 2.539999 9 C 3.579641 3.876743 4.468602 2.542018 2.889764 10 H 3.963284 4.505362 4.682830 2.772829 2.683970 11 H 3.478902 3.675081 4.299557 2.756144 3.201069 12 C 4.871724 4.966287 5.844920 3.880742 4.285037 13 C 5.997574 6.199246 6.923761 4.871724 5.060208 14 H 5.060208 4.915337 6.097000 4.285037 4.903714 15 H 6.923761 7.024939 7.891262 5.844920 6.097000 16 H 6.199246 6.577384 7.024939 4.966287 4.915337 6 7 8 9 10 6 C 0.000000 7 H 1.096931 0.000000 8 H 1.098097 1.766284 0.000000 9 C 1.553013 2.180556 2.162254 0.000000 10 H 2.180556 3.082907 2.511500 1.096931 0.000000 11 H 2.162254 2.511500 3.057854 1.098097 1.766284 12 C 2.542018 2.772829 2.756144 1.508027 2.143281 13 C 3.579641 3.963284 3.478902 2.525379 2.651412 14 H 2.889764 2.683970 3.201069 2.208708 3.093810 15 H 4.468602 4.682830 4.299557 3.517602 3.736210 16 H 3.876743 4.505362 3.675081 2.794241 2.466752 11 12 13 14 15 11 H 0.000000 12 C 2.146854 0.000000 13 C 3.249296 1.334853 0.000000 14 H 2.539999 1.091666 2.098319 0.000000 15 H 4.162338 2.122027 1.087653 2.446589 0.000000 16 H 3.577710 2.120628 1.088941 3.081178 1.848576 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.986867 -0.145430 0.224054 2 1 0 -3.011690 -0.148376 1.312708 3 1 0 -3.914498 -0.408261 -0.279345 4 6 0 -1.879457 0.167668 -0.452292 5 1 0 -1.898202 0.158838 -1.543762 6 6 0 -0.551348 0.519979 0.169117 7 1 0 -0.661059 0.597533 1.257789 8 1 0 -0.216901 1.501047 -0.193468 9 6 0 0.551348 -0.519979 -0.169117 10 1 0 0.661059 -0.597533 -1.257789 11 1 0 0.216901 -1.501047 0.193468 12 6 0 1.879457 -0.167668 0.452292 13 6 0 2.986867 0.145430 -0.224054 14 1 0 1.898202 -0.158838 1.543762 15 1 0 3.914498 0.408261 0.279345 16 1 0 3.011690 0.148376 -1.312708 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8669258 1.3407110 1.3225943 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4157454724 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.49D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\anti2_reopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000080 -0.000325 -0.000102 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611618621 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000555023 0.000252801 -0.000966292 2 1 0.000346492 0.000039061 -0.000284628 3 1 0.000527310 0.000313741 -0.000035464 4 6 0.000947895 0.000340318 0.001802122 5 1 -0.000666141 -0.000381479 -0.000004034 6 6 -0.001045579 -0.002969792 -0.001729801 7 1 0.000190708 0.000372492 0.000443678 8 1 -0.000044792 0.000768619 0.000275226 9 6 0.001045579 0.002969792 0.001729801 10 1 -0.000190708 -0.000372492 -0.000443678 11 1 0.000044792 -0.000768619 -0.000275226 12 6 -0.000947895 -0.000340318 -0.001802122 13 6 -0.000555023 -0.000252801 0.000966292 14 1 0.000666141 0.000381479 0.000004034 15 1 -0.000527310 -0.000313741 0.000035464 16 1 -0.000346492 -0.000039061 0.000284628 ------------------------------------------------------------------- Cartesian Forces: Max 0.002969792 RMS 0.000928325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001979143 RMS 0.000582267 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.07D-03 DEPred=-2.16D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.0454D-01 3.3753D-01 Trust test= 9.56D-01 RLast= 1.13D-01 DXMaxT set to 3.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04089 0.05359 0.05417 0.09243 0.09253 Eigenvalues --- 0.12787 0.12804 0.15913 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21835 0.21956 Eigenvalues --- 0.22001 0.22005 0.27328 0.30856 0.31460 Eigenvalues --- 0.34860 0.35331 0.35392 0.35424 0.36369 Eigenvalues --- 0.36371 0.36649 0.36699 0.36806 0.37721 Eigenvalues --- 0.62905 0.67128 RFO step: Lambda=-9.93961716D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01795. Iteration 1 RMS(Cart)= 0.00896578 RMS(Int)= 0.00003476 Iteration 2 RMS(Cart)= 0.00004773 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000283 ClnCor: largest displacement from symmetrization is 4.96D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05780 -0.00029 -0.00048 0.00025 -0.00023 2.05756 R2 2.05537 -0.00051 -0.00048 -0.00033 -0.00081 2.05456 R3 2.52251 -0.00198 -0.00064 -0.00173 -0.00236 2.52014 R4 2.06295 0.00002 -0.00050 0.00112 0.00062 2.06357 R5 2.84976 -0.00185 0.00003 -0.00583 -0.00580 2.84395 R6 2.07290 0.00045 -0.00041 0.00212 0.00171 2.07461 R7 2.07510 0.00058 -0.00043 0.00252 0.00210 2.07720 R8 2.93477 -0.00153 -0.00001 -0.00546 -0.00547 2.92930 R9 2.07290 0.00045 -0.00041 0.00212 0.00171 2.07461 R10 2.07510 0.00058 -0.00043 0.00252 0.00210 2.07720 R11 2.84976 -0.00185 0.00003 -0.00583 -0.00580 2.84395 R12 2.52251 -0.00198 -0.00064 -0.00173 -0.00236 2.52014 R13 2.06295 0.00002 -0.00050 0.00112 0.00062 2.06357 R14 2.05537 -0.00051 -0.00048 -0.00033 -0.00081 2.05456 R15 2.05780 -0.00029 -0.00048 0.00025 -0.00023 2.05756 A1 2.02931 0.00044 0.00001 0.00268 0.00269 2.03199 A2 2.12480 -0.00025 0.00003 -0.00161 -0.00159 2.12321 A3 2.12907 -0.00019 -0.00004 -0.00107 -0.00111 2.12796 A4 2.08340 -0.00077 0.00010 -0.00489 -0.00479 2.07861 A5 2.18541 0.00001 -0.00013 0.00031 0.00018 2.18559 A6 2.01419 0.00076 0.00003 0.00464 0.00467 2.01886 A7 1.91495 0.00003 0.00008 0.00124 0.00131 1.91626 A8 1.91867 -0.00021 0.00001 -0.00112 -0.00111 1.91755 A9 1.95966 0.00036 -0.00029 0.00339 0.00309 1.96275 A10 1.87025 -0.00024 0.00017 -0.00541 -0.00523 1.86502 A11 1.91188 -0.00009 -0.00004 0.00032 0.00027 1.91216 A12 1.88610 0.00012 0.00009 0.00116 0.00125 1.88735 A13 1.91188 -0.00009 -0.00004 0.00032 0.00027 1.91216 A14 1.88610 0.00012 0.00009 0.00116 0.00125 1.88735 A15 1.95966 0.00036 -0.00029 0.00339 0.00309 1.96275 A16 1.87025 -0.00024 0.00017 -0.00541 -0.00523 1.86502 A17 1.91495 0.00003 0.00008 0.00124 0.00131 1.91626 A18 1.91867 -0.00021 0.00001 -0.00112 -0.00111 1.91755 A19 2.18541 0.00001 -0.00013 0.00031 0.00018 2.18559 A20 2.01419 0.00076 0.00003 0.00464 0.00467 2.01886 A21 2.08340 -0.00077 0.00010 -0.00489 -0.00479 2.07861 A22 2.12907 -0.00019 -0.00004 -0.00107 -0.00111 2.12796 A23 2.12480 -0.00025 0.00003 -0.00161 -0.00159 2.12321 A24 2.02931 0.00044 0.00001 0.00268 0.00269 2.03199 D1 -3.14093 -0.00001 -0.00001 0.00033 0.00032 -3.14061 D2 0.02234 -0.00008 -0.00006 -0.00316 -0.00321 0.01913 D3 -0.00299 -0.00010 -0.00001 -0.00243 -0.00245 -0.00543 D4 -3.12290 -0.00017 -0.00006 -0.00593 -0.00598 -3.12887 D5 -0.11714 -0.00005 -0.00002 0.01430 0.01428 -0.10286 D6 -2.16967 0.00035 -0.00029 0.02081 0.02053 -2.14913 D7 2.01329 0.00010 -0.00021 0.01788 0.01767 2.03096 D8 3.04537 -0.00010 -0.00007 0.01103 0.01096 3.05633 D9 0.99284 0.00030 -0.00034 0.01755 0.01721 1.01006 D10 -1.10739 0.00005 -0.00026 0.01461 0.01435 -1.09304 D11 1.00943 -0.00022 0.00013 -0.00409 -0.00397 1.00546 D12 -1.02260 0.00005 -0.00011 0.00153 0.00142 -1.02118 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.10957 0.00027 -0.00024 0.00562 0.00539 1.11495 D16 -1.00943 0.00022 -0.00013 0.00409 0.00397 -1.00546 D17 -1.10957 -0.00027 0.00024 -0.00562 -0.00539 -1.11495 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02260 -0.00005 0.00011 -0.00153 -0.00142 1.02118 D20 -2.01329 -0.00010 0.00021 -0.01788 -0.01767 -2.03096 D21 1.10739 -0.00005 0.00026 -0.01461 -0.01435 1.09304 D22 0.11714 0.00005 0.00002 -0.01430 -0.01428 0.10286 D23 -3.04537 0.00010 0.00007 -0.01103 -0.01096 -3.05633 D24 2.16967 -0.00035 0.00029 -0.02081 -0.02053 2.14913 D25 -0.99284 -0.00030 0.00034 -0.01755 -0.01721 -1.01006 D26 3.12290 0.00017 0.00006 0.00593 0.00598 3.12887 D27 -0.02234 0.00008 0.00006 0.00316 0.00321 -0.01913 D28 0.00299 0.00010 0.00001 0.00243 0.00245 0.00543 D29 3.14093 0.00001 0.00001 -0.00033 -0.00032 3.14061 Item Value Threshold Converged? Maximum Force 0.001979 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.025783 0.001800 NO RMS Displacement 0.008967 0.001200 NO Predicted change in Energy=-5.127723D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.988063 -0.142697 0.223962 2 1 0 -3.014407 -0.138906 1.312453 3 1 0 -3.915189 -0.401431 -0.281558 4 6 0 -1.878304 0.161232 -0.450248 5 1 0 -1.899034 0.145194 -1.541925 6 6 0 -0.554035 0.514121 0.171583 7 1 0 -0.662832 0.587156 1.261569 8 1 0 -0.226174 1.501588 -0.182921 9 6 0 0.554035 -0.514121 -0.171583 10 1 0 0.662832 -0.587156 -1.261569 11 1 0 0.226174 -1.501588 0.182921 12 6 0 1.878304 -0.161232 0.450248 13 6 0 2.988063 0.142697 -0.223962 14 1 0 1.899034 -0.145194 1.541925 15 1 0 3.915189 0.401431 0.281558 16 1 0 3.014407 0.138906 -1.312453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088816 0.000000 3 H 1.087225 1.849648 0.000000 4 C 1.333602 2.118472 2.119893 0.000000 5 H 2.094569 3.077701 2.439714 1.091992 0.000000 6 C 2.521635 2.789526 3.512966 1.504956 2.209353 7 H 2.648775 2.461637 3.733145 2.142218 3.095659 8 H 3.239946 3.563931 4.152113 2.144190 2.546598 9 C 3.583416 3.882902 4.471998 2.539691 2.886188 10 H 3.966532 4.510942 4.685424 2.770505 2.679197 11 H 3.489927 3.692439 4.310102 2.755849 3.194291 12 C 4.871660 4.968150 5.844467 3.876464 4.281464 13 C 5.999680 6.202379 6.924903 4.871660 5.061695 14 H 5.061695 4.918800 6.098848 4.281464 4.900998 15 H 6.924903 7.026664 7.891547 5.844467 6.098848 16 H 6.202379 6.581329 7.026664 4.968150 4.918800 6 7 8 9 10 6 C 0.000000 7 H 1.097834 0.000000 8 H 1.099208 1.764484 0.000000 9 C 1.550117 2.178876 2.161466 0.000000 10 H 2.178876 3.082632 2.513298 1.097834 0.000000 11 H 2.161466 2.513298 3.059007 1.099208 1.764484 12 C 2.539691 2.770505 2.755849 1.504956 2.142218 13 C 3.583416 3.966532 3.489927 2.521635 2.648775 14 H 2.886188 2.679197 3.194291 2.209353 3.095659 15 H 4.471998 4.685424 4.310102 3.512966 3.733145 16 H 3.882902 4.510942 3.692439 2.789526 2.461637 11 12 13 14 15 11 H 0.000000 12 C 2.144190 0.000000 13 C 3.239946 1.333602 0.000000 14 H 2.546598 1.091992 2.094569 0.000000 15 H 4.152113 2.119893 1.087225 2.439714 0.000000 16 H 3.563931 2.118472 1.088816 3.077701 1.849648 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.988063 -0.142697 0.223962 2 1 0 -3.014407 -0.138906 1.312453 3 1 0 -3.915189 -0.401431 -0.281558 4 6 0 -1.878304 0.161232 -0.450248 5 1 0 -1.899034 0.145194 -1.541925 6 6 0 -0.554035 0.514121 0.171583 7 1 0 -0.662832 0.587156 1.261569 8 1 0 -0.226174 1.501588 -0.182921 9 6 0 0.554035 -0.514121 -0.171583 10 1 0 0.662832 -0.587156 -1.261569 11 1 0 0.226174 -1.501588 0.182921 12 6 0 1.878304 -0.161232 0.450248 13 6 0 2.988063 0.142697 -0.223962 14 1 0 1.899034 -0.145194 1.541925 15 1 0 3.915189 0.401431 0.281558 16 1 0 3.014407 0.138906 -1.312453 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0099118 1.3408935 1.3220116 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5661748489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.46D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\anti2_reopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000186 -0.000082 -0.000187 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611686546 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000273697 0.000123099 -0.000061303 2 1 0.000070440 -0.000052379 -0.000192882 3 1 0.000233265 0.000097935 0.000049728 4 6 0.000284927 0.000182419 0.000298556 5 1 -0.000113231 -0.000186699 0.000136215 6 6 -0.000121595 -0.000958127 -0.000553697 7 1 0.000020498 0.000096422 -0.000016093 8 1 -0.000048510 0.000194218 0.000182479 9 6 0.000121595 0.000958127 0.000553697 10 1 -0.000020498 -0.000096422 0.000016093 11 1 0.000048510 -0.000194218 -0.000182479 12 6 -0.000284927 -0.000182419 -0.000298556 13 6 0.000273697 -0.000123099 0.000061303 14 1 0.000113231 0.000186699 -0.000136215 15 1 -0.000233265 -0.000097935 -0.000049728 16 1 -0.000070440 0.000052379 0.000192882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000958127 RMS 0.000273691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000405883 RMS 0.000141867 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.79D-05 DEPred=-5.13D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 6.03D-02 DXNew= 5.6765D-01 1.8094D-01 Trust test= 1.32D+00 RLast= 6.03D-02 DXMaxT set to 3.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00470 0.00648 0.01703 0.01707 Eigenvalues --- 0.03146 0.03198 0.03198 0.03221 0.04058 Eigenvalues --- 0.04059 0.04992 0.05405 0.09176 0.09292 Eigenvalues --- 0.12813 0.12879 0.15567 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16035 0.21284 0.21947 Eigenvalues --- 0.22000 0.22033 0.27182 0.31460 0.31865 Eigenvalues --- 0.35056 0.35331 0.35424 0.35482 0.36369 Eigenvalues --- 0.36434 0.36649 0.36714 0.36806 0.37341 Eigenvalues --- 0.62905 0.68150 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.74090564D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51009 -0.51009 Iteration 1 RMS(Cart)= 0.01156276 RMS(Int)= 0.00004743 Iteration 2 RMS(Cart)= 0.00006698 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000290 ClnCor: largest displacement from symmetrization is 2.08D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05756 -0.00019 -0.00012 -0.00041 -0.00053 2.05704 R2 2.05456 -0.00025 -0.00041 -0.00041 -0.00082 2.05373 R3 2.52014 -0.00017 -0.00121 0.00086 -0.00034 2.51980 R4 2.06357 -0.00013 0.00031 -0.00044 -0.00013 2.06344 R5 2.84395 -0.00031 -0.00296 0.00056 -0.00240 2.84155 R6 2.07461 -0.00001 0.00087 -0.00039 0.00048 2.07508 R7 2.07720 0.00010 0.00107 -0.00004 0.00103 2.07823 R8 2.92930 -0.00041 -0.00279 -0.00028 -0.00307 2.92622 R9 2.07461 -0.00001 0.00087 -0.00039 0.00048 2.07508 R10 2.07720 0.00010 0.00107 -0.00004 0.00103 2.07823 R11 2.84395 -0.00031 -0.00296 0.00056 -0.00240 2.84155 R12 2.52014 -0.00017 -0.00121 0.00086 -0.00034 2.51980 R13 2.06357 -0.00013 0.00031 -0.00044 -0.00013 2.06344 R14 2.05456 -0.00025 -0.00041 -0.00041 -0.00082 2.05373 R15 2.05756 -0.00019 -0.00012 -0.00041 -0.00053 2.05704 A1 2.03199 0.00008 0.00137 -0.00018 0.00119 2.03319 A2 2.12321 -0.00002 -0.00081 0.00038 -0.00043 2.12278 A3 2.12796 -0.00006 -0.00057 -0.00019 -0.00076 2.12720 A4 2.07861 -0.00024 -0.00245 -0.00044 -0.00289 2.07572 A5 2.18559 0.00016 0.00009 0.00110 0.00119 2.18678 A6 2.01886 0.00009 0.00238 -0.00065 0.00173 2.02059 A7 1.91626 -0.00011 0.00067 -0.00106 -0.00040 1.91586 A8 1.91755 -0.00010 -0.00057 -0.00011 -0.00069 1.91687 A9 1.96275 0.00033 0.00158 0.00213 0.00370 1.96645 A10 1.86502 -0.00007 -0.00267 -0.00135 -0.00403 1.86100 A11 1.91216 -0.00003 0.00014 0.00040 0.00053 1.91269 A12 1.88735 -0.00004 0.00064 -0.00017 0.00047 1.88782 A13 1.91216 -0.00003 0.00014 0.00040 0.00053 1.91269 A14 1.88735 -0.00004 0.00064 -0.00017 0.00047 1.88782 A15 1.96275 0.00033 0.00158 0.00213 0.00370 1.96645 A16 1.86502 -0.00007 -0.00267 -0.00135 -0.00403 1.86100 A17 1.91626 -0.00011 0.00067 -0.00106 -0.00040 1.91586 A18 1.91755 -0.00010 -0.00057 -0.00011 -0.00069 1.91687 A19 2.18559 0.00016 0.00009 0.00110 0.00119 2.18678 A20 2.01886 0.00009 0.00238 -0.00065 0.00173 2.02059 A21 2.07861 -0.00024 -0.00245 -0.00044 -0.00289 2.07572 A22 2.12796 -0.00006 -0.00057 -0.00019 -0.00076 2.12720 A23 2.12321 -0.00002 -0.00081 0.00038 -0.00043 2.12278 A24 2.03199 0.00008 0.00137 -0.00018 0.00119 2.03319 D1 -3.14061 -0.00005 0.00016 -0.00212 -0.00196 3.14061 D2 0.01913 -0.00007 -0.00164 -0.00236 -0.00399 0.01514 D3 -0.00543 -0.00002 -0.00125 0.00032 -0.00093 -0.00636 D4 -3.12887 -0.00004 -0.00305 0.00008 -0.00296 -3.13184 D5 -0.10286 -0.00002 0.00728 0.01153 0.01882 -0.08404 D6 -2.14913 0.00019 0.01047 0.01387 0.02435 -2.12479 D7 2.03096 0.00009 0.00901 0.01275 0.02176 2.05272 D8 3.05633 -0.00003 0.00559 0.01129 0.01688 3.07321 D9 1.01006 0.00017 0.00878 0.01364 0.02241 1.03247 D10 -1.09304 0.00007 0.00732 0.01251 0.01983 -1.07321 D11 1.00546 -0.00006 -0.00202 -0.00038 -0.00241 1.00305 D12 -1.02118 0.00006 0.00072 0.00111 0.00183 -1.01935 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.11495 0.00011 0.00275 0.00149 0.00424 1.11920 D16 -1.00546 0.00006 0.00202 0.00038 0.00241 -1.00305 D17 -1.11495 -0.00011 -0.00275 -0.00149 -0.00424 -1.11920 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02118 -0.00006 -0.00072 -0.00111 -0.00183 1.01935 D20 -2.03096 -0.00009 -0.00901 -0.01275 -0.02176 -2.05272 D21 1.09304 -0.00007 -0.00732 -0.01251 -0.01983 1.07321 D22 0.10286 0.00002 -0.00728 -0.01153 -0.01882 0.08404 D23 -3.05633 0.00003 -0.00559 -0.01129 -0.01688 -3.07321 D24 2.14913 -0.00019 -0.01047 -0.01387 -0.02435 2.12479 D25 -1.01006 -0.00017 -0.00878 -0.01364 -0.02241 -1.03247 D26 3.12887 0.00004 0.00305 -0.00008 0.00296 3.13184 D27 -0.01913 0.00007 0.00164 0.00236 0.00399 -0.01514 D28 0.00543 0.00002 0.00125 -0.00032 0.00093 0.00636 D29 3.14061 0.00005 -0.00016 0.00212 0.00196 -3.14061 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.031696 0.001800 NO RMS Displacement 0.011555 0.001200 NO Predicted change in Energy=-1.682083D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.993965 -0.138241 0.224545 2 1 0 -3.024019 -0.126862 1.312608 3 1 0 -3.919722 -0.395386 -0.283354 4 6 0 -1.879916 0.154292 -0.447265 5 1 0 -1.899088 0.128421 -1.538713 6 6 0 -0.557556 0.507839 0.175178 7 1 0 -0.666186 0.573619 1.265896 8 1 0 -0.236768 1.501652 -0.169621 9 6 0 0.557556 -0.507839 -0.175178 10 1 0 0.666186 -0.573619 -1.265896 11 1 0 0.236768 -1.501652 0.169621 12 6 0 1.879916 -0.154292 0.447265 13 6 0 2.993965 0.138241 -0.224545 14 1 0 1.899088 -0.128421 1.538713 15 1 0 3.919722 0.395386 0.283354 16 1 0 3.024019 0.126862 -1.312608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088537 0.000000 3 H 1.086790 1.849725 0.000000 4 C 1.333420 2.117822 2.118921 0.000000 5 H 2.092593 3.075820 2.435829 1.091923 0.000000 6 C 2.521100 2.789271 3.511443 1.503684 2.209319 7 H 2.647586 2.460128 3.731574 2.141003 3.095816 8 H 3.232144 3.552158 4.144375 2.142988 2.554111 9 C 3.593004 3.896964 4.479996 2.540417 2.880825 10 H 3.975887 4.523924 4.693369 2.771759 2.673560 11 H 3.507070 3.718762 4.324976 2.757362 3.183932 12 C 4.878993 4.979774 5.850447 3.877079 4.278423 13 C 6.011109 6.216852 6.934500 4.878993 5.066468 14 H 5.066468 4.928297 6.103258 4.278423 4.895167 15 H 6.934500 7.039009 7.899581 5.850447 6.103258 16 H 6.216852 6.598098 7.039009 4.979774 4.928297 6 7 8 9 10 6 C 0.000000 7 H 1.098086 0.000000 8 H 1.099753 1.762485 0.000000 9 C 1.548491 2.178024 2.160794 0.000000 10 H 2.178024 3.082424 2.514735 1.098086 0.000000 11 H 2.160794 2.514735 3.059273 1.099753 1.762485 12 C 2.540417 2.771759 2.757362 1.503684 2.141003 13 C 3.593004 3.975887 3.507070 2.521100 2.647586 14 H 2.880825 2.673560 3.183932 2.209319 3.095816 15 H 4.479996 4.693369 4.324976 3.511443 3.731574 16 H 3.896964 4.523924 3.718762 2.789271 2.460128 11 12 13 14 15 11 H 0.000000 12 C 2.142988 0.000000 13 C 3.232144 1.333420 0.000000 14 H 2.554111 1.091923 2.092593 0.000000 15 H 4.144375 2.118921 1.086790 2.435829 0.000000 16 H 3.552158 2.117822 1.088537 3.075820 1.849725 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.993965 -0.138241 0.224545 2 1 0 -3.024019 -0.126862 1.312608 3 1 0 -3.919722 -0.395386 -0.283354 4 6 0 -1.879916 0.154292 -0.447265 5 1 0 -1.899088 0.128421 -1.538713 6 6 0 -0.557556 0.507839 0.175178 7 1 0 -0.666186 0.573619 1.265896 8 1 0 -0.236768 1.501652 -0.169621 9 6 0 0.557556 -0.507839 -0.175178 10 1 0 0.666186 -0.573619 -1.265896 11 1 0 0.236768 -1.501652 0.169621 12 6 0 1.879916 -0.154292 0.447265 13 6 0 2.993965 0.138241 -0.224545 14 1 0 1.899088 -0.128421 1.538713 15 1 0 3.919722 0.395386 0.283354 16 1 0 3.024019 0.126862 -1.312608 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1767090 1.3373617 1.3176430 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5455486407 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\anti2_reopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000167 -0.000181 -0.000101 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611706239 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032198 0.000066436 0.000151613 2 1 -0.000048945 -0.000031955 -0.000003311 3 1 -0.000037220 0.000017144 -0.000000487 4 6 -0.000193811 -0.000145884 -0.000250367 5 1 0.000114494 -0.000018767 0.000030418 6 6 0.000326059 0.000254810 0.000224197 7 1 -0.000022253 -0.000079523 -0.000068161 8 1 -0.000067006 -0.000047471 -0.000000566 9 6 -0.000326059 -0.000254810 -0.000224197 10 1 0.000022253 0.000079523 0.000068161 11 1 0.000067006 0.000047471 0.000000566 12 6 0.000193811 0.000145884 0.000250367 13 6 0.000032198 -0.000066436 -0.000151613 14 1 -0.000114494 0.000018767 -0.000030418 15 1 0.000037220 -0.000017144 0.000000487 16 1 0.000048945 0.000031955 0.000003311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326059 RMS 0.000130572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230174 RMS 0.000063946 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.97D-05 DEPred=-1.68D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.37D-02 DXNew= 5.6765D-01 2.2112D-01 Trust test= 1.17D+00 RLast= 7.37D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00323 0.00648 0.01693 0.01704 Eigenvalues --- 0.03127 0.03198 0.03198 0.03223 0.04028 Eigenvalues --- 0.04031 0.05393 0.05422 0.09194 0.09334 Eigenvalues --- 0.12841 0.12907 0.15938 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16880 0.21795 0.21943 Eigenvalues --- 0.22000 0.22037 0.27212 0.31460 0.33663 Eigenvalues --- 0.35277 0.35331 0.35424 0.35804 0.36369 Eigenvalues --- 0.36526 0.36649 0.36755 0.36806 0.37470 Eigenvalues --- 0.62905 0.69592 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.94276290D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35660 -0.47941 0.12281 Iteration 1 RMS(Cart)= 0.00600128 RMS(Int)= 0.00001204 Iteration 2 RMS(Cart)= 0.00001778 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 ClnCor: largest displacement from symmetrization is 3.62D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05704 0.00000 -0.00016 0.00011 -0.00005 2.05699 R2 2.05373 0.00003 -0.00019 0.00018 -0.00002 2.05372 R3 2.51980 0.00016 0.00017 -0.00004 0.00013 2.51993 R4 2.06344 -0.00003 -0.00012 0.00008 -0.00004 2.06340 R5 2.84155 0.00023 -0.00014 0.00037 0.00022 2.84178 R6 2.07508 -0.00007 -0.00004 0.00000 -0.00004 2.07504 R7 2.07823 -0.00006 0.00011 -0.00003 0.00008 2.07831 R8 2.92622 0.00000 -0.00042 -0.00035 -0.00077 2.92545 R9 2.07508 -0.00007 -0.00004 0.00000 -0.00004 2.07504 R10 2.07823 -0.00006 0.00011 -0.00003 0.00008 2.07831 R11 2.84155 0.00023 -0.00014 0.00037 0.00022 2.84178 R12 2.51980 0.00016 0.00017 -0.00004 0.00013 2.51993 R13 2.06344 -0.00003 -0.00012 0.00008 -0.00004 2.06340 R14 2.05373 0.00003 -0.00019 0.00018 -0.00002 2.05372 R15 2.05704 0.00000 -0.00016 0.00011 -0.00005 2.05699 A1 2.03319 -0.00005 0.00010 -0.00015 -0.00005 2.03314 A2 2.12278 0.00007 0.00004 0.00032 0.00036 2.12314 A3 2.12720 -0.00002 -0.00013 -0.00018 -0.00031 2.12689 A4 2.07572 0.00011 -0.00044 0.00066 0.00022 2.07593 A5 2.18678 0.00000 0.00040 -0.00028 0.00012 2.18690 A6 2.02059 -0.00011 0.00004 -0.00035 -0.00031 2.02028 A7 1.91586 -0.00001 -0.00030 0.00009 -0.00021 1.91565 A8 1.91687 -0.00001 -0.00011 -0.00045 -0.00056 1.91631 A9 1.96645 -0.00004 0.00094 -0.00076 0.00018 1.96663 A10 1.86100 0.00002 -0.00079 0.00068 -0.00011 1.86088 A11 1.91269 0.00002 0.00016 0.00012 0.00028 1.91297 A12 1.88782 0.00003 0.00001 0.00040 0.00041 1.88823 A13 1.91269 0.00002 0.00016 0.00012 0.00028 1.91297 A14 1.88782 0.00003 0.00001 0.00040 0.00041 1.88823 A15 1.96645 -0.00004 0.00094 -0.00076 0.00018 1.96663 A16 1.86100 0.00002 -0.00079 0.00068 -0.00011 1.86088 A17 1.91586 -0.00001 -0.00030 0.00009 -0.00021 1.91565 A18 1.91687 -0.00001 -0.00011 -0.00045 -0.00056 1.91631 A19 2.18678 0.00000 0.00040 -0.00028 0.00012 2.18690 A20 2.02059 -0.00011 0.00004 -0.00035 -0.00031 2.02028 A21 2.07572 0.00011 -0.00044 0.00066 0.00022 2.07593 A22 2.12720 -0.00002 -0.00013 -0.00018 -0.00031 2.12689 A23 2.12278 0.00007 0.00004 0.00032 0.00036 2.12314 A24 2.03319 -0.00005 0.00010 -0.00015 -0.00005 2.03314 D1 3.14061 0.00000 -0.00074 0.00086 0.00012 3.14073 D2 0.01514 -0.00003 -0.00103 -0.00113 -0.00216 0.01298 D3 -0.00636 -0.00001 -0.00003 -0.00033 -0.00036 -0.00672 D4 -3.13184 -0.00003 -0.00032 -0.00231 -0.00264 -3.13448 D5 -0.08404 0.00005 0.00496 0.00651 0.01147 -0.07257 D6 -2.12479 0.00004 0.00616 0.00590 0.01206 -2.11273 D7 2.05272 0.00005 0.00559 0.00621 0.01180 2.06452 D8 3.07321 0.00003 0.00467 0.00458 0.00925 3.08246 D9 1.03247 0.00002 0.00588 0.00396 0.00984 1.04231 D10 -1.07321 0.00002 0.00531 0.00427 0.00958 -1.06363 D11 1.00305 0.00002 -0.00037 0.00032 -0.00005 1.00299 D12 -1.01935 -0.00003 0.00048 -0.00078 -0.00030 -1.01965 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.11920 -0.00005 0.00085 -0.00110 -0.00025 1.11895 D16 -1.00305 -0.00002 0.00037 -0.00032 0.00005 -1.00299 D17 -1.11920 0.00005 -0.00085 0.00110 0.00025 -1.11895 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.01935 0.00003 -0.00048 0.00078 0.00030 1.01965 D20 -2.05272 -0.00005 -0.00559 -0.00621 -0.01180 -2.06452 D21 1.07321 -0.00002 -0.00531 -0.00427 -0.00958 1.06363 D22 0.08404 -0.00005 -0.00496 -0.00651 -0.01147 0.07257 D23 -3.07321 -0.00003 -0.00467 -0.00458 -0.00925 -3.08246 D24 2.12479 -0.00004 -0.00616 -0.00590 -0.01206 2.11273 D25 -1.03247 -0.00002 -0.00588 -0.00396 -0.00984 -1.04231 D26 3.13184 0.00003 0.00032 0.00231 0.00264 3.13448 D27 -0.01514 0.00003 0.00103 0.00113 0.00216 -0.01298 D28 0.00636 0.00001 0.00003 0.00033 0.00036 0.00672 D29 -3.14061 0.00000 0.00074 -0.00086 -0.00012 -3.14073 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.015846 0.001800 NO RMS Displacement 0.006000 0.001200 NO Predicted change in Energy=-2.401771D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996898 -0.136277 0.225008 2 1 0 -3.029409 -0.120371 1.312919 3 1 0 -3.922363 -0.392390 -0.283926 4 6 0 -1.880644 0.150234 -0.445873 5 1 0 -1.897573 0.120036 -1.537226 6 6 0 -0.558970 0.505148 0.177536 7 1 0 -0.667572 0.566105 1.268515 8 1 0 -0.242025 1.501631 -0.163214 9 6 0 0.558970 -0.505148 -0.177536 10 1 0 0.667572 -0.566105 -1.268515 11 1 0 0.242025 -1.501631 0.163214 12 6 0 1.880644 -0.150234 0.445873 13 6 0 2.996898 0.136277 -0.225008 14 1 0 1.897573 -0.120036 1.537226 15 1 0 3.922363 0.392390 0.283926 16 1 0 3.029409 0.120371 -1.312919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088513 0.000000 3 H 1.086781 1.849669 0.000000 4 C 1.333490 2.118075 2.118793 0.000000 5 H 2.092769 3.076066 2.435799 1.091902 0.000000 6 C 2.521343 2.789882 3.511543 1.503803 2.209203 7 H 2.647264 2.459979 3.731280 2.140939 3.095814 8 H 3.228434 3.546741 4.140866 2.142718 2.556864 9 C 3.597541 3.904610 4.484014 2.540324 2.876493 10 H 3.980415 4.531021 4.697563 2.771874 2.668888 11 H 3.515484 3.732557 4.332721 2.757783 3.177920 12 C 4.882559 4.986109 5.853728 3.877212 4.275587 13 C 6.016842 6.224746 6.939678 4.882559 5.067348 14 H 5.067348 4.932085 6.104295 4.275587 4.890094 15 H 6.939678 7.046197 7.904306 5.853728 6.104295 16 H 6.224746 6.607743 7.046197 4.986109 4.932085 6 7 8 9 10 6 C 0.000000 7 H 1.098064 0.000000 8 H 1.099792 1.762427 0.000000 9 C 1.548084 2.177855 2.160777 0.000000 10 H 2.177855 3.082375 2.514874 1.098064 0.000000 11 H 2.160777 2.514874 3.059484 1.099792 1.762427 12 C 2.540324 2.771874 2.757783 1.503803 2.140939 13 C 3.597541 3.980415 3.515484 2.521343 2.647264 14 H 2.876493 2.668888 3.177920 2.209203 3.095814 15 H 4.484014 4.697563 4.332721 3.511543 3.731280 16 H 3.904610 4.531021 3.732557 2.789882 2.459979 11 12 13 14 15 11 H 0.000000 12 C 2.142718 0.000000 13 C 3.228434 1.333490 0.000000 14 H 2.556864 1.091902 2.092769 0.000000 15 H 4.140866 2.118793 1.086781 2.435799 0.000000 16 H 3.546741 2.118075 1.088513 3.076066 1.849669 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996898 -0.136277 0.225008 2 1 0 -3.029409 -0.120371 1.312919 3 1 0 -3.922363 -0.392390 -0.283926 4 6 0 -1.880644 0.150234 -0.445873 5 1 0 -1.897573 0.120036 -1.537226 6 6 0 -0.558970 0.505148 0.177536 7 1 0 -0.667572 0.566105 1.268515 8 1 0 -0.242025 1.501631 -0.163214 9 6 0 0.558970 -0.505148 -0.177536 10 1 0 0.667572 -0.566105 -1.268515 11 1 0 0.242025 -1.501631 0.163214 12 6 0 1.880644 -0.150234 0.445873 13 6 0 2.996898 0.136277 -0.225008 14 1 0 1.897573 -0.120036 1.537226 15 1 0 3.922363 0.392390 0.283926 16 1 0 3.029409 0.120371 -1.312919 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2494261 1.3356558 1.3154599 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5126915325 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\anti2_reopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000093 -0.000105 -0.000084 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611709818 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029451 0.000062165 0.000045234 2 1 -0.000024300 -0.000021690 0.000003412 3 1 -0.000041288 -0.000026455 0.000005727 4 6 -0.000224434 -0.000049235 -0.000128848 5 1 0.000080571 -0.000009788 0.000015038 6 6 0.000179212 0.000217610 0.000183070 7 1 -0.000015882 -0.000055732 -0.000051523 8 1 -0.000033538 -0.000053009 -0.000017251 9 6 -0.000179212 -0.000217610 -0.000183070 10 1 0.000015882 0.000055732 0.000051523 11 1 0.000033538 0.000053009 0.000017251 12 6 0.000224434 0.000049235 0.000128848 13 6 -0.000029451 -0.000062165 -0.000045234 14 1 -0.000080571 0.000009788 -0.000015038 15 1 0.000041288 0.000026455 -0.000005727 16 1 0.000024300 0.000021690 -0.000003412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224434 RMS 0.000093481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193301 RMS 0.000045640 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.58D-06 DEPred=-2.40D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 5.6765D-01 1.1255D-01 Trust test= 1.49D+00 RLast= 3.75D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00231 0.00648 0.01704 0.01751 Eigenvalues --- 0.03141 0.03198 0.03198 0.03300 0.04026 Eigenvalues --- 0.04028 0.05319 0.05392 0.09197 0.09337 Eigenvalues --- 0.12843 0.12903 0.15967 0.15999 0.16000 Eigenvalues --- 0.16000 0.16025 0.16144 0.21761 0.21943 Eigenvalues --- 0.22000 0.22063 0.27541 0.31460 0.32430 Eigenvalues --- 0.35102 0.35331 0.35424 0.35448 0.36369 Eigenvalues --- 0.36417 0.36649 0.36706 0.36806 0.37783 Eigenvalues --- 0.62905 0.68537 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.15463293D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48428 -0.43195 -0.16026 0.10793 Iteration 1 RMS(Cart)= 0.00293306 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 ClnCor: largest displacement from symmetrization is 9.41D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R2 2.05372 0.00004 0.00004 0.00008 0.00011 2.05383 R3 2.51993 0.00005 0.00030 -0.00027 0.00003 2.51996 R4 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R5 2.84178 0.00019 0.00061 0.00013 0.00074 2.84251 R6 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R7 2.07831 -0.00005 -0.00014 -0.00001 -0.00015 2.07816 R8 2.92545 0.00009 0.00006 0.00009 0.00015 2.92560 R9 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R10 2.07831 -0.00005 -0.00014 -0.00001 -0.00015 2.07816 R11 2.84178 0.00019 0.00061 0.00013 0.00074 2.84251 R12 2.51993 0.00005 0.00030 -0.00027 0.00003 2.51996 R13 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R14 2.05372 0.00004 0.00004 0.00008 0.00011 2.05383 R15 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 A1 2.03314 -0.00004 -0.00025 -0.00001 -0.00026 2.03288 A2 2.12314 0.00002 0.00032 -0.00012 0.00021 2.12335 A3 2.12689 0.00002 -0.00007 0.00013 0.00006 2.12695 A4 2.07593 0.00008 0.00047 0.00013 0.00060 2.07654 A5 2.18690 0.00000 0.00010 -0.00010 0.00000 2.18689 A6 2.02028 -0.00008 -0.00056 -0.00004 -0.00060 2.01968 A7 1.91565 -0.00001 -0.00026 0.00006 -0.00020 1.91545 A8 1.91631 -0.00001 -0.00019 -0.00023 -0.00042 1.91589 A9 1.96663 -0.00001 -0.00005 -0.00010 -0.00015 1.96648 A10 1.86088 0.00002 0.00030 0.00025 0.00055 1.86143 A11 1.91297 0.00000 0.00013 -0.00003 0.00010 1.91307 A12 1.88823 0.00000 0.00009 0.00007 0.00016 1.88839 A13 1.91297 0.00000 0.00013 -0.00003 0.00010 1.91307 A14 1.88823 0.00000 0.00009 0.00007 0.00016 1.88839 A15 1.96663 -0.00001 -0.00005 -0.00010 -0.00015 1.96648 A16 1.86088 0.00002 0.00030 0.00025 0.00055 1.86143 A17 1.91565 -0.00001 -0.00026 0.00006 -0.00020 1.91545 A18 1.91631 -0.00001 -0.00019 -0.00023 -0.00042 1.91589 A19 2.18690 0.00000 0.00010 -0.00010 0.00000 2.18689 A20 2.02028 -0.00008 -0.00056 -0.00004 -0.00060 2.01968 A21 2.07593 0.00008 0.00047 0.00013 0.00060 2.07654 A22 2.12689 0.00002 -0.00007 0.00013 0.00006 2.12695 A23 2.12314 0.00002 0.00032 -0.00012 0.00021 2.12335 A24 2.03314 -0.00004 -0.00025 -0.00001 -0.00026 2.03288 D1 3.14073 -0.00002 -0.00008 -0.00074 -0.00082 3.13992 D2 0.01298 -0.00001 -0.00091 0.00017 -0.00073 0.01225 D3 -0.00672 0.00001 0.00004 0.00007 0.00011 -0.00661 D4 -3.13448 0.00002 -0.00079 0.00098 0.00019 -3.13428 D5 -0.07257 0.00002 0.00500 0.00055 0.00555 -0.06702 D6 -2.11273 0.00000 0.00490 0.00035 0.00525 -2.10748 D7 2.06452 0.00001 0.00495 0.00049 0.00543 2.06995 D8 3.08246 0.00003 0.00418 0.00144 0.00562 3.08809 D9 1.04231 0.00001 0.00408 0.00124 0.00532 1.04763 D10 -1.06363 0.00002 0.00413 0.00138 0.00551 -1.05812 D11 1.00299 0.00002 0.00028 0.00001 0.00028 1.00328 D12 -1.01965 -0.00002 -0.00020 -0.00031 -0.00051 -1.02016 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.11895 -0.00003 -0.00048 -0.00032 -0.00080 1.11815 D16 -1.00299 -0.00002 -0.00028 -0.00001 -0.00028 -1.00328 D17 -1.11895 0.00003 0.00048 0.00032 0.00080 -1.11815 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.01965 0.00002 0.00020 0.00031 0.00051 1.02016 D20 -2.06452 -0.00001 -0.00495 -0.00049 -0.00543 -2.06995 D21 1.06363 -0.00002 -0.00413 -0.00138 -0.00551 1.05812 D22 0.07257 -0.00002 -0.00500 -0.00055 -0.00555 0.06702 D23 -3.08246 -0.00003 -0.00418 -0.00144 -0.00562 -3.08809 D24 2.11273 0.00000 -0.00490 -0.00035 -0.00525 2.10748 D25 -1.04231 -0.00001 -0.00408 -0.00124 -0.00532 -1.04763 D26 3.13448 -0.00002 0.00079 -0.00098 -0.00019 3.13428 D27 -0.01298 0.00001 0.00091 -0.00017 0.00073 -0.01225 D28 0.00672 -0.00001 -0.00004 -0.00007 -0.00011 0.00661 D29 -3.14073 0.00002 0.00008 0.00074 0.00082 -3.13992 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.007741 0.001800 NO RMS Displacement 0.002933 0.001200 NO Predicted change in Energy=-7.172959D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998477 -0.135002 0.225208 2 1 0 -3.032167 -0.117043 1.313045 3 1 0 -3.923679 -0.391712 -0.284031 4 6 0 -1.881231 0.148773 -0.445212 5 1 0 -1.896375 0.115940 -1.536483 6 6 0 -0.559543 0.504100 0.178873 7 1 0 -0.668160 0.562277 1.269908 8 1 0 -0.244290 1.501649 -0.160072 9 6 0 0.559543 -0.504100 -0.178873 10 1 0 0.668160 -0.562277 -1.269908 11 1 0 0.244290 -1.501649 0.160072 12 6 0 1.881231 -0.148773 0.445212 13 6 0 2.998477 0.135002 -0.225208 14 1 0 1.896375 -0.115940 1.536483 15 1 0 3.923679 0.391712 0.284031 16 1 0 3.032167 0.117043 -1.313045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088507 0.000000 3 H 1.086841 1.849564 0.000000 4 C 1.333503 2.118202 2.118891 0.000000 5 H 2.093121 3.076380 2.436454 1.091869 0.000000 6 C 2.521705 2.790347 3.512004 1.504194 2.209125 7 H 2.647258 2.460055 3.731384 2.141066 3.095733 8 H 3.226858 3.544362 4.139818 2.142698 2.558141 9 C 3.599864 3.908454 4.485863 2.540582 2.873863 10 H 3.982733 4.534567 4.699578 2.772203 2.666061 11 H 3.519589 3.739205 4.336029 2.758278 3.174483 12 C 4.884685 4.989551 5.855578 3.877823 4.274049 13 C 6.019904 6.228838 6.942416 4.884685 5.067483 14 H 5.067483 4.933605 6.104372 4.274049 4.886906 15 H 6.942416 7.049929 7.906800 5.855578 6.104372 16 H 6.228838 6.612662 7.049929 4.989551 4.933605 6 7 8 9 10 6 C 0.000000 7 H 1.097971 0.000000 8 H 1.099715 1.762648 0.000000 9 C 1.548161 2.177930 2.160909 0.000000 10 H 2.177930 3.082375 2.514775 1.097971 0.000000 11 H 2.160909 2.514775 3.059575 1.099715 1.762648 12 C 2.540582 2.772203 2.758278 1.504194 2.141066 13 C 3.599864 3.982733 3.519589 2.521705 2.647258 14 H 2.873863 2.666061 3.174483 2.209125 3.095733 15 H 4.485863 4.699578 4.336029 3.512004 3.731384 16 H 3.908454 4.534567 3.739205 2.790347 2.460055 11 12 13 14 15 11 H 0.000000 12 C 2.142698 0.000000 13 C 3.226858 1.333503 0.000000 14 H 2.558141 1.091869 2.093121 0.000000 15 H 4.139818 2.118891 1.086841 2.436454 0.000000 16 H 3.544362 2.118202 1.088507 3.076380 1.849564 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998477 -0.135002 0.225208 2 1 0 -3.032167 -0.117043 1.313045 3 1 0 -3.923679 -0.391712 -0.284031 4 6 0 -1.881231 0.148773 -0.445212 5 1 0 -1.896375 0.115940 -1.536483 6 6 0 -0.559543 0.504100 0.178873 7 1 0 -0.668160 0.562277 1.269908 8 1 0 -0.244290 1.501649 -0.160072 9 6 0 0.559543 -0.504100 -0.178873 10 1 0 0.668160 -0.562277 -1.269908 11 1 0 0.244290 -1.501649 0.160072 12 6 0 1.881231 -0.148773 0.445212 13 6 0 2.998477 0.135002 -0.225208 14 1 0 1.896375 -0.115940 1.536483 15 1 0 3.923679 0.391712 0.284031 16 1 0 3.032167 0.117043 -1.313045 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2792277 1.3346641 1.3142554 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4827644065 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\anti2_reopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000053 0.000007 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611710627 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013954 -0.000008774 -0.000014689 2 1 -0.000002801 0.000004872 0.000004247 3 1 -0.000008520 0.000004424 0.000006089 4 6 -0.000019383 -0.000029623 0.000005684 5 1 0.000008186 0.000010369 -0.000002977 6 6 0.000012980 0.000033827 0.000013182 7 1 -0.000002201 -0.000006170 -0.000005267 8 1 0.000006835 -0.000002606 0.000000082 9 6 -0.000012980 -0.000033827 -0.000013182 10 1 0.000002201 0.000006170 0.000005267 11 1 -0.000006835 0.000002606 -0.000000082 12 6 0.000019383 0.000029623 -0.000005684 13 6 -0.000013954 0.000008774 0.000014689 14 1 -0.000008186 -0.000010369 0.000002977 15 1 0.000008520 -0.000004424 -0.000006089 16 1 0.000002801 -0.000004872 -0.000004247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033827 RMS 0.000012493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014748 RMS 0.000006215 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.08D-07 DEPred=-7.17D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.91D-02 DXMaxT set to 3.38D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00235 0.00648 0.01705 0.01766 Eigenvalues --- 0.03141 0.03198 0.03198 0.03344 0.04028 Eigenvalues --- 0.04033 0.04847 0.05392 0.09220 0.09336 Eigenvalues --- 0.12841 0.12929 0.14613 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16097 0.21604 0.21944 Eigenvalues --- 0.22000 0.22049 0.27280 0.30132 0.31460 Eigenvalues --- 0.35054 0.35331 0.35415 0.35424 0.36369 Eigenvalues --- 0.36425 0.36649 0.36709 0.36806 0.37858 Eigenvalues --- 0.62905 0.68106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.09339023D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90118 0.19914 -0.13206 0.02791 0.00383 Iteration 1 RMS(Cart)= 0.00008069 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 3.49D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R2 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 R3 2.51996 0.00000 0.00003 -0.00004 -0.00001 2.51995 R4 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R5 2.84251 0.00001 0.00005 0.00002 0.00007 2.84258 R6 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07484 R7 2.07816 0.00000 -0.00002 0.00001 -0.00001 2.07815 R8 2.92560 0.00000 0.00003 0.00000 0.00003 2.92563 R9 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07484 R10 2.07816 0.00000 -0.00002 0.00001 -0.00001 2.07815 R11 2.84251 0.00001 0.00005 0.00002 0.00007 2.84258 R12 2.51996 0.00000 0.00003 -0.00004 -0.00001 2.51995 R13 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R14 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 R15 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 A1 2.03288 -0.00001 -0.00003 -0.00002 -0.00005 2.03282 A2 2.12335 0.00000 0.00004 -0.00006 -0.00003 2.12332 A3 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 A4 2.07654 0.00001 0.00007 0.00002 0.00009 2.07663 A5 2.18689 0.00000 -0.00003 0.00002 -0.00001 2.18688 A6 2.01968 -0.00001 -0.00004 -0.00003 -0.00008 2.01960 A7 1.91545 0.00000 0.00001 -0.00003 -0.00003 1.91542 A8 1.91589 0.00001 0.00001 0.00007 0.00008 1.91598 A9 1.96648 -0.00001 -0.00010 0.00000 -0.00009 1.96638 A10 1.86143 0.00000 0.00008 0.00000 0.00008 1.86151 A11 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91306 A12 1.88839 0.00000 0.00001 -0.00002 -0.00002 1.88838 A13 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91306 A14 1.88839 0.00000 0.00001 -0.00002 -0.00002 1.88838 A15 1.96648 -0.00001 -0.00010 0.00000 -0.00009 1.96638 A16 1.86143 0.00000 0.00008 0.00000 0.00008 1.86151 A17 1.91545 0.00000 0.00001 -0.00003 -0.00003 1.91542 A18 1.91589 0.00001 0.00001 0.00007 0.00008 1.91598 A19 2.18689 0.00000 -0.00003 0.00002 -0.00001 2.18688 A20 2.01968 -0.00001 -0.00004 -0.00003 -0.00008 2.01960 A21 2.07654 0.00001 0.00007 0.00002 0.00009 2.07663 A22 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 A23 2.12335 0.00000 0.00004 -0.00006 -0.00003 2.12332 A24 2.03288 -0.00001 -0.00003 -0.00002 -0.00005 2.03282 D1 3.13992 0.00001 0.00015 0.00010 0.00025 3.14017 D2 0.01225 0.00000 0.00000 0.00005 0.00004 0.01229 D3 -0.00661 0.00000 -0.00001 0.00001 0.00000 -0.00661 D4 -3.13428 -0.00001 -0.00017 -0.00004 -0.00021 -3.13449 D5 -0.06702 0.00001 -0.00005 0.00008 0.00003 -0.06699 D6 -2.10748 0.00000 -0.00016 0.00006 -0.00010 -2.10758 D7 2.06995 0.00000 -0.00011 0.00004 -0.00007 2.06988 D8 3.08809 0.00000 -0.00020 0.00004 -0.00017 3.08792 D9 1.04763 -0.00001 -0.00032 0.00002 -0.00030 1.04733 D10 -1.05812 0.00000 -0.00027 0.00000 -0.00027 -1.05839 D11 1.00328 0.00001 0.00006 0.00005 0.00011 1.00339 D12 -1.02016 0.00000 -0.00004 0.00008 0.00003 -1.02013 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.11815 0.00000 -0.00010 0.00002 -0.00008 1.11807 D16 -1.00328 -0.00001 -0.00006 -0.00005 -0.00011 -1.00339 D17 -1.11815 0.00000 0.00010 -0.00002 0.00008 -1.11807 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02016 0.00000 0.00004 -0.00008 -0.00003 1.02013 D20 -2.06995 0.00000 0.00011 -0.00004 0.00007 -2.06988 D21 1.05812 0.00000 0.00027 0.00000 0.00027 1.05839 D22 0.06702 -0.00001 0.00005 -0.00008 -0.00003 0.06699 D23 -3.08809 0.00000 0.00020 -0.00004 0.00017 -3.08792 D24 2.10748 0.00000 0.00016 -0.00006 0.00010 2.10758 D25 -1.04763 0.00001 0.00032 -0.00002 0.00030 -1.04733 D26 3.13428 0.00001 0.00017 0.00004 0.00021 3.13449 D27 -0.01225 0.00000 0.00000 -0.00005 -0.00004 -0.01229 D28 0.00661 0.00000 0.00001 -0.00001 0.00000 0.00661 D29 -3.13992 -0.00001 -0.00015 -0.00010 -0.00025 -3.14017 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000229 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-1.502648D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.098 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0997 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5482 -DE/DX = 0.0 ! ! R9 R(9,10) 1.098 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0997 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3335 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4752 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.659 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8653 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9768 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2997 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7191 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7472 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7727 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6708 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6521 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.611 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.197 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.611 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.197 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6708 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6521 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7472 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7727 -DE/DX = 0.0 ! ! A19 A(9,12,13) 125.2997 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.7191 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9768 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8653 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.659 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4752 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.904 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.7016 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.3789 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.5813 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -3.8402 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -120.75 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 118.5996 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 176.9343 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 60.0245 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -60.6259 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 57.4837 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.4509 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 64.0654 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -57.4837 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -64.0654 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.4509 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -118.5996 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 60.6259 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 3.8402 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -176.9343 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 120.75 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -60.0245 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) 179.5813 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) -0.7016 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.3789 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.904 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998477 -0.135002 0.225208 2 1 0 -3.032167 -0.117043 1.313045 3 1 0 -3.923679 -0.391712 -0.284031 4 6 0 -1.881231 0.148773 -0.445212 5 1 0 -1.896375 0.115940 -1.536483 6 6 0 -0.559543 0.504100 0.178873 7 1 0 -0.668160 0.562277 1.269908 8 1 0 -0.244290 1.501649 -0.160072 9 6 0 0.559543 -0.504100 -0.178873 10 1 0 0.668160 -0.562277 -1.269908 11 1 0 0.244290 -1.501649 0.160072 12 6 0 1.881231 -0.148773 0.445212 13 6 0 2.998477 0.135002 -0.225208 14 1 0 1.896375 -0.115940 1.536483 15 1 0 3.923679 0.391712 0.284031 16 1 0 3.032167 0.117043 -1.313045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088507 0.000000 3 H 1.086841 1.849564 0.000000 4 C 1.333503 2.118202 2.118891 0.000000 5 H 2.093121 3.076380 2.436454 1.091869 0.000000 6 C 2.521705 2.790347 3.512004 1.504194 2.209125 7 H 2.647258 2.460055 3.731384 2.141066 3.095733 8 H 3.226858 3.544362 4.139818 2.142698 2.558141 9 C 3.599864 3.908454 4.485863 2.540582 2.873863 10 H 3.982733 4.534567 4.699578 2.772203 2.666061 11 H 3.519589 3.739205 4.336029 2.758278 3.174483 12 C 4.884685 4.989551 5.855578 3.877823 4.274049 13 C 6.019904 6.228838 6.942416 4.884685 5.067483 14 H 5.067483 4.933605 6.104372 4.274049 4.886906 15 H 6.942416 7.049929 7.906800 5.855578 6.104372 16 H 6.228838 6.612662 7.049929 4.989551 4.933605 6 7 8 9 10 6 C 0.000000 7 H 1.097971 0.000000 8 H 1.099715 1.762648 0.000000 9 C 1.548161 2.177930 2.160909 0.000000 10 H 2.177930 3.082375 2.514775 1.097971 0.000000 11 H 2.160909 2.514775 3.059575 1.099715 1.762648 12 C 2.540582 2.772203 2.758278 1.504194 2.141066 13 C 3.599864 3.982733 3.519589 2.521705 2.647258 14 H 2.873863 2.666061 3.174483 2.209125 3.095733 15 H 4.485863 4.699578 4.336029 3.512004 3.731384 16 H 3.908454 4.534567 3.739205 2.790347 2.460055 11 12 13 14 15 11 H 0.000000 12 C 2.142698 0.000000 13 C 3.226858 1.333503 0.000000 14 H 2.558141 1.091869 2.093121 0.000000 15 H 4.139818 2.118891 1.086841 2.436454 0.000000 16 H 3.544362 2.118202 1.088507 3.076380 1.849564 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998477 -0.135002 0.225208 2 1 0 -3.032167 -0.117043 1.313045 3 1 0 -3.923679 -0.391712 -0.284031 4 6 0 -1.881231 0.148773 -0.445212 5 1 0 -1.896375 0.115940 -1.536483 6 6 0 -0.559543 0.504100 0.178873 7 1 0 -0.668160 0.562277 1.269908 8 1 0 -0.244290 1.501649 -0.160072 9 6 0 0.559543 -0.504100 -0.178873 10 1 0 0.668160 -0.562277 -1.269908 11 1 0 0.244290 -1.501649 0.160072 12 6 0 1.881231 -0.148773 0.445212 13 6 0 2.998477 0.135002 -0.225208 14 1 0 1.896375 -0.115940 1.536483 15 1 0 3.923679 0.391712 0.284031 16 1 0 3.032167 0.117043 -1.313045 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2792277 1.3346641 1.3142554 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18736 -10.18722 -10.18699 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80863 -0.76793 -0.70914 -0.63052 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47484 -0.45811 -0.43916 Alpha occ. eigenvalues -- -0.40101 -0.39954 -0.38021 -0.35060 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02740 0.10997 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14704 0.15082 0.15794 0.18784 0.18829 Alpha virt. eigenvalues -- 0.19135 0.20592 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37522 0.37742 0.48795 0.51647 0.53034 Alpha virt. eigenvalues -- 0.53181 0.54843 0.58047 0.60563 0.60758 Alpha virt. eigenvalues -- 0.65084 0.66977 0.67847 0.68782 0.70382 Alpha virt. eigenvalues -- 0.74653 0.76285 0.79370 0.83500 0.84898 Alpha virt. eigenvalues -- 0.86695 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95925 0.96569 0.99383 1.10447 Alpha virt. eigenvalues -- 1.17503 1.18906 1.30461 1.30959 1.33674 Alpha virt. eigenvalues -- 1.37829 1.47354 1.48768 1.60926 1.62171 Alpha virt. eigenvalues -- 1.67719 1.71128 1.75443 1.85541 1.90204 Alpha virt. eigenvalues -- 1.91170 1.94113 1.98928 1.99922 2.01708 Alpha virt. eigenvalues -- 2.08911 2.13624 2.20153 2.23353 2.25379 Alpha virt. eigenvalues -- 2.34889 2.35734 2.41829 2.46361 2.51940 Alpha virt. eigenvalues -- 2.59872 2.61715 2.78462 2.78807 2.85135 Alpha virt. eigenvalues -- 2.93634 4.10562 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39384 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007053 0.368719 0.365374 0.685002 -0.047491 -0.032352 2 H 0.368719 0.574893 -0.043779 -0.035267 0.006120 -0.012404 3 H 0.365374 -0.043779 0.568448 -0.024692 -0.008205 0.004904 4 C 0.685002 -0.035267 -0.024692 4.770338 0.367101 0.388351 5 H -0.047491 0.006120 -0.008205 0.367101 0.610171 -0.056905 6 C -0.032352 -0.012404 0.004904 0.388351 -0.056905 5.054554 7 H -0.006769 0.007085 0.000054 -0.037931 0.005400 0.367800 8 H 0.000816 0.000154 -0.000207 -0.032401 -0.001955 0.363115 9 C -0.001591 0.000191 -0.000103 -0.041024 -0.002109 0.351914 10 H 0.000083 0.000020 0.000005 -0.002063 0.004043 -0.038444 11 H 0.001649 0.000066 -0.000051 0.000499 -0.000168 -0.043985 12 C -0.000045 -0.000008 0.000002 0.003959 0.000030 -0.041024 13 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001591 14 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002109 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 16 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 7 8 9 10 11 12 1 C -0.006769 0.000816 -0.001591 0.000083 0.001649 -0.000045 2 H 0.007085 0.000154 0.000191 0.000020 0.000066 -0.000008 3 H 0.000054 -0.000207 -0.000103 0.000005 -0.000051 0.000002 4 C -0.037931 -0.032401 -0.041024 -0.002063 0.000499 0.003959 5 H 0.005400 -0.001955 -0.002109 0.004043 -0.000168 0.000030 6 C 0.367800 0.363115 0.351914 -0.038444 -0.043985 -0.041024 7 H 0.597679 -0.035500 -0.038444 0.005349 -0.004588 -0.002063 8 H -0.035500 0.596246 -0.043985 -0.004588 0.006297 0.000499 9 C -0.038444 -0.043985 5.054554 0.367800 0.363115 0.388351 10 H 0.005349 -0.004588 0.367800 0.597679 -0.035500 -0.037931 11 H -0.004588 0.006297 0.363115 -0.035500 0.596246 -0.032401 12 C -0.002063 0.000499 0.388351 -0.037931 -0.032401 4.770338 13 C 0.000083 0.001649 -0.032352 -0.006769 0.000816 0.685002 14 H 0.004043 -0.000168 -0.056905 0.005400 -0.001955 0.367101 15 H 0.000005 -0.000051 0.004904 0.000054 -0.000207 -0.024692 16 H 0.000020 0.000066 -0.012404 0.007085 0.000154 -0.035267 13 14 15 16 1 C -0.000001 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000045 0.000030 0.000002 -0.000008 5 H 0.000000 0.000006 0.000000 0.000000 6 C -0.001591 -0.002109 -0.000103 0.000191 7 H 0.000083 0.004043 0.000005 0.000020 8 H 0.001649 -0.000168 -0.000051 0.000066 9 C -0.032352 -0.056905 0.004904 -0.012404 10 H -0.006769 0.005400 0.000054 0.007085 11 H 0.000816 -0.001955 -0.000207 0.000154 12 C 0.685002 0.367101 -0.024692 -0.035267 13 C 5.007053 -0.047491 0.365374 0.368719 14 H -0.047491 0.610171 -0.008205 0.006120 15 H 0.365374 -0.008205 0.568448 -0.043779 16 H 0.368719 0.006120 -0.043779 0.574893 Mulliken charges: 1 1 C -0.340448 2 H 0.134210 3 H 0.138250 4 C -0.041852 5 H 0.123961 6 C -0.301914 7 H 0.137778 8 H 0.150014 9 C -0.301914 10 H 0.137778 11 H 0.150014 12 C -0.041852 13 C -0.340448 14 H 0.123961 15 H 0.138250 16 H 0.134210 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067987 4 C 0.082109 6 C -0.014122 9 C -0.014122 12 C 0.082109 13 C -0.067987 Electronic spatial extent (au): = 926.3294 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3815 YY= -40.5724 ZZ= -35.7642 XY= 1.1489 XZ= 0.0852 YZ= -0.1016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1422 YY= -2.3330 ZZ= 2.4752 XY= 1.1489 XZ= 0.0852 YZ= -0.1016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.4854 YYYY= -84.1703 ZZZZ= -100.1659 XXXY= 27.8928 XXXZ= 8.2093 YYYX= -0.2431 YYYZ= -2.0619 ZZZX= 0.5444 ZZZY= -0.9708 XXYY= -215.8122 XXZZ= -187.2942 YYZZ= -33.3347 XXYZ= 1.7386 YYXZ= 0.8992 ZZXY= 0.3391 N-N= 2.114827644065D+02 E-N=-9.649320730760D+02 KE= 2.322230576761D+02 Symmetry AG KE= 1.176806071121D+02 Symmetry AU KE= 1.145424505640D+02 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RB3LYP|6-31G(d)|C6H10|JL8013|12-Oc t-2015|0||# opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafi ne||anti2_reopt||0,1|C,-2.9984772594,-0.1350015443,0.2252078254|H,-3.0 321674385,-0.1170430671,1.3130449269|H,-3.9236792448,-0.3917124758,-0. 2840307563|C,-1.8812309366,0.1487727861,-0.4452123757|H,-1.8963754485, 0.1159399554,-1.5364829169|C,-0.5595428975,0.5040998067,0.1788727183|H ,-0.668159603,0.5622774688,1.2699077563|H,-0.2442895803,1.5016491369,- 0.1600719409|C,0.5595428975,-0.5040998067,-0.1788727183|H,0.668159603, -0.5622774688,-1.2699077563|H,0.2442895803,-1.5016491369,0.1600719409| C,1.8812309366,-0.1487727861,0.4452123757|C,2.9984772594,0.1350015443, -0.2252078254|H,1.8963754485,-0.1159399554,1.5364829169|H,3.9236792448 ,0.3917124758,0.2840307563|H,3.0321674385,0.1170430671,-1.3130449269|| Version=EM64W-G09RevD.01|State=1-AG|HF=-234.6117106|RMSD=7.590e-009|RM SF=1.249e-005|Dipole=0.,0.,0.|Quadrupole=-0.105689,-1.7345645,1.840253 5,0.8541624,0.063341,-0.0755152|PG=CI [X(C6H10)]||@ LOVE IS BLIND, THAT'S WHY ALL THE WORLD LOVES A LOUVER. Job cpu time: 0 days 0 hours 1 minutes 21.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 12 15:52:37 2015.