Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4148. 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 25-Nov-2013 ****************************************** %chk=H:\Computational Physical\react_antiDFT.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.54387 0.16975 0.5274 H -0.21005 -0.19759 1.49283 H -0.64951 1.24674 0.60256 C 1.8702 0.45418 -0.16909 H 1.89026 1.53091 -0.16536 C 0.54387 -0.16975 -0.5274 H 0.21005 0.19759 -1.49283 H 0.64951 -1.24674 -0.60256 C -1.8702 -0.45418 0.16909 H -1.89026 -1.53091 0.16536 C -2.95624 0.21895 -0.14653 H -3.87296 -0.27455 -0.40775 H -2.97488 1.29341 -0.15382 C 2.95624 -0.21895 0.14653 H 2.97488 -1.29341 0.15382 H 3.87296 0.27455 0.40775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 estimate D2E/DX2 ! ! R2 R(1,3) 1.0848 estimate D2E/DX2 ! ! R3 R(1,6) 1.5528 estimate D2E/DX2 ! ! R4 R(1,9) 1.5089 estimate D2E/DX2 ! ! R5 R(4,5) 1.0769 estimate D2E/DX2 ! ! R6 R(4,6) 1.5089 estimate D2E/DX2 ! ! R7 R(4,14) 1.3161 estimate D2E/DX2 ! ! R8 R(6,7) 1.0856 estimate D2E/DX2 ! ! R9 R(6,8) 1.0848 estimate D2E/DX2 ! ! R10 R(9,10) 1.0769 estimate D2E/DX2 ! ! R11 R(9,11) 1.3161 estimate D2E/DX2 ! ! R12 R(11,12) 1.0734 estimate D2E/DX2 ! ! R13 R(11,13) 1.0746 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.715 estimate D2E/DX2 ! ! A2 A(2,1,6) 108.3445 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.9726 estimate D2E/DX2 ! ! A4 A(3,1,6) 109.4122 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.9612 estimate D2E/DX2 ! ! A6 A(6,1,9) 111.3488 estimate D2E/DX2 ! ! A7 A(5,4,6) 115.5065 estimate D2E/DX2 ! ! A8 A(5,4,14) 119.6797 estimate D2E/DX2 ! ! A9 A(6,4,14) 124.8058 estimate D2E/DX2 ! ! A10 A(1,6,4) 111.3488 estimate D2E/DX2 ! ! A11 A(1,6,7) 108.3445 estimate D2E/DX2 ! ! A12 A(1,6,8) 109.4122 estimate D2E/DX2 ! ! A13 A(4,6,7) 109.9726 estimate D2E/DX2 ! ! A14 A(4,6,8) 109.9612 estimate D2E/DX2 ! ! A15 A(7,6,8) 107.715 estimate D2E/DX2 ! ! A16 A(1,9,10) 115.5065 estimate D2E/DX2 ! ! A17 A(1,9,11) 124.8058 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.6797 estimate D2E/DX2 ! ! A19 A(9,11,12) 121.8675 estimate D2E/DX2 ! ! A20 A(9,11,13) 121.8227 estimate D2E/DX2 ! ! A21 A(12,11,13) 116.3095 estimate D2E/DX2 ! ! A22 A(4,14,15) 121.8227 estimate D2E/DX2 ! ! A23 A(4,14,16) 121.8675 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3095 estimate D2E/DX2 ! ! D1 D(2,1,6,4) -58.9374 estimate D2E/DX2 ! ! D2 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,6,8) 62.8228 estimate D2E/DX2 ! ! D4 D(3,1,6,4) 58.2398 estimate D2E/DX2 ! ! D5 D(3,1,6,7) -62.8228 estimate D2E/DX2 ! ! D6 D(3,1,6,8) 180.0 estimate D2E/DX2 ! ! D7 D(9,1,6,4) 180.0 estimate D2E/DX2 ! ! D8 D(9,1,6,7) 58.9374 estimate D2E/DX2 ! ! D9 D(9,1,6,8) -58.2398 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -55.8156 estimate D2E/DX2 ! ! D11 D(2,1,9,11) 125.2257 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -174.2692 estimate D2E/DX2 ! ! D13 D(3,1,9,11) 6.7722 estimate D2E/DX2 ! ! D14 D(6,1,9,10) 64.2899 estimate D2E/DX2 ! ! D15 D(6,1,9,11) -114.6688 estimate D2E/DX2 ! ! D16 D(5,4,6,1) -64.2899 estimate D2E/DX2 ! ! D17 D(5,4,6,7) 55.8156 estimate D2E/DX2 ! ! D18 D(5,4,6,8) 174.2692 estimate D2E/DX2 ! ! D19 D(14,4,6,1) 114.6688 estimate D2E/DX2 ! ! D20 D(14,4,6,7) -125.2257 estimate D2E/DX2 ! ! D21 D(14,4,6,8) -6.7722 estimate D2E/DX2 ! ! D22 D(5,4,14,15) -179.9897 estimate D2E/DX2 ! ! D23 D(5,4,14,16) -0.1899 estimate D2E/DX2 ! ! D24 D(6,4,14,15) 1.0921 estimate D2E/DX2 ! ! D25 D(6,4,14,16) -179.1081 estimate D2E/DX2 ! ! D26 D(1,9,11,12) 179.1081 estimate D2E/DX2 ! ! D27 D(1,9,11,13) -1.0921 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 0.1899 estimate D2E/DX2 ! ! D29 D(10,9,11,13) 179.9897 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543872 0.169748 0.527397 2 1 0 -0.210047 -0.197587 1.492832 3 1 0 -0.649511 1.246742 0.602559 4 6 0 1.870201 0.454176 -0.169087 5 1 0 1.890260 1.530907 -0.165356 6 6 0 0.543872 -0.169748 -0.527397 7 1 0 0.210047 0.197587 -1.492832 8 1 0 0.649511 -1.246742 -0.602559 9 6 0 -1.870201 -0.454176 0.169087 10 1 0 -1.890260 -1.530907 0.165356 11 6 0 -2.956243 0.218949 -0.146530 12 1 0 -3.872959 -0.274552 -0.407748 13 1 0 -2.974882 1.293409 -0.153823 14 6 0 2.956243 -0.218949 0.146530 15 1 0 2.974882 -1.293409 0.153823 16 1 0 3.872959 0.274552 0.407748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085559 0.000000 3 H 1.084769 1.752655 0.000000 4 C 2.528584 2.741204 2.751825 0.000000 5 H 2.873614 3.185681 2.668497 1.076924 0.000000 6 C 1.552751 2.156501 2.169656 1.508912 2.199104 7 H 2.156501 3.040860 2.496043 2.138749 2.522508 8 H 2.169656 2.496043 3.058959 2.138014 3.073424 9 C 1.508912 2.138749 2.138014 3.863944 4.265380 10 H 2.199104 2.522508 3.073424 4.265380 4.876105 11 C 2.505221 3.225307 2.634105 4.832225 5.020974 12 H 3.486361 4.127354 3.704818 5.794125 6.044264 13 H 2.763418 3.546668 2.445740 4.917252 4.870948 14 C 3.542168 3.440695 3.918887 1.316131 2.072581 15 H 3.829101 3.624575 4.448590 2.092521 3.042210 16 H 4.419694 4.251031 4.629885 2.091900 2.416189 6 7 8 9 10 6 C 0.000000 7 H 1.085559 0.000000 8 H 1.084769 1.752655 0.000000 9 C 2.528584 2.741204 2.751825 0.000000 10 H 2.873614 3.185681 2.668497 1.076924 0.000000 11 C 3.542168 3.440695 3.918887 1.316131 2.072581 12 H 4.419694 4.251031 4.629885 2.091900 2.416189 13 H 3.829101 3.624575 4.448590 2.092521 3.042210 14 C 2.505221 3.225307 2.634105 4.832225 5.020974 15 H 2.763418 3.546667 2.445740 4.917252 4.870948 16 H 3.486361 4.127354 3.704818 5.794125 6.044264 11 12 13 14 15 11 C 0.000000 12 H 1.073380 0.000000 13 H 1.074646 1.824698 0.000000 14 C 5.935919 6.851884 6.128269 0.000000 15 H 6.128269 6.945959 6.495072 1.074646 0.000000 16 H 6.851884 7.808059 6.945959 1.073381 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543872 0.169748 0.527397 2 1 0 -0.210047 -0.197587 1.492832 3 1 0 -0.649511 1.246742 0.602559 4 6 0 1.870201 0.454176 -0.169087 5 1 0 1.890260 1.530907 -0.165356 6 6 0 0.543872 -0.169748 -0.527397 7 1 0 0.210047 0.197587 -1.492832 8 1 0 0.649511 -1.246742 -0.602559 9 6 0 -1.870201 -0.454176 0.169087 10 1 0 -1.890260 -1.530907 0.165356 11 6 0 -2.956243 0.218949 -0.146530 12 1 0 -3.872959 -0.274552 -0.407748 13 1 0 -2.974882 1.293409 -0.153823 14 6 0 2.956243 -0.218949 0.146530 15 1 0 2.974882 -1.293409 0.153823 16 1 0 3.872959 0.274552 0.407748 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053264 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 213.0976916669 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.43D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609546958 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18343 -10.18324 -10.18230 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81017 -0.77125 -0.71179 -0.63158 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47883 -0.46004 -0.44103 Alpha occ. eigenvalues -- -0.40208 -0.40158 -0.38038 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32613 -0.26174 -0.24779 Alpha virt. eigenvalues -- 0.02333 0.03337 0.11079 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15105 0.15612 0.16311 0.19169 0.19232 Alpha virt. eigenvalues -- 0.19683 0.20900 0.24102 0.29672 0.31578 Alpha virt. eigenvalues -- 0.37757 0.38181 0.48662 0.50988 0.53037 Alpha virt. eigenvalues -- 0.53216 0.54912 0.58120 0.60414 0.60608 Alpha virt. eigenvalues -- 0.65290 0.67155 0.68471 0.69644 0.70106 Alpha virt. eigenvalues -- 0.75213 0.76897 0.79560 0.84319 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88792 0.90952 0.91332 0.94481 Alpha virt. eigenvalues -- 0.94559 0.96766 0.97902 1.00197 1.11373 Alpha virt. eigenvalues -- 1.18441 1.19749 1.31240 1.32493 1.34804 Alpha virt. eigenvalues -- 1.37441 1.47136 1.49152 1.60034 1.61919 Alpha virt. eigenvalues -- 1.68260 1.71868 1.75977 1.84561 1.91066 Alpha virt. eigenvalues -- 1.92667 1.95285 2.00604 2.00715 2.02947 Alpha virt. eigenvalues -- 2.10832 2.14557 2.21392 2.25221 2.26409 Alpha virt. eigenvalues -- 2.37023 2.38052 2.43405 2.47895 2.51597 Alpha virt. eigenvalues -- 2.61165 2.64068 2.79178 2.80635 2.87305 Alpha virt. eigenvalues -- 2.94869 4.11925 4.14381 4.19010 4.33367 Alpha virt. eigenvalues -- 4.40022 4.51780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051629 0.364679 0.369321 -0.043179 -0.001888 0.355126 2 H 0.364679 0.592129 -0.035778 0.000363 -0.000183 -0.043136 3 H 0.369321 -0.035778 0.594867 -0.002162 0.003953 -0.038300 4 C -0.043179 0.000363 -0.002162 4.758324 0.368938 0.389218 5 H -0.001888 -0.000183 0.003953 0.368938 0.610586 -0.057386 6 C 0.355126 -0.043136 -0.038300 0.389218 -0.057386 5.051629 7 H -0.043136 0.006384 -0.004714 -0.031323 -0.002378 0.364679 8 H -0.038300 -0.004714 0.005537 -0.037343 0.005550 0.369321 9 C 0.389218 -0.031323 -0.037343 0.004245 0.000007 -0.043179 10 H -0.057386 -0.002378 0.005550 0.000007 0.000006 -0.001888 11 C -0.032575 0.001487 -0.007222 -0.000024 0.000001 -0.002432 12 H 0.005339 -0.000224 0.000047 0.000002 0.000000 -0.000113 13 H -0.013615 0.000174 0.007242 -0.000013 0.000000 0.000234 14 C -0.002432 0.002029 0.000078 0.696107 -0.049094 -0.032575 15 H 0.000234 0.000101 0.000025 -0.035490 0.006652 -0.013615 16 H -0.000113 -0.000066 0.000005 -0.024943 -0.008986 0.005339 7 8 9 10 11 12 1 C -0.043136 -0.038300 0.389218 -0.057386 -0.032575 0.005339 2 H 0.006384 -0.004714 -0.031323 -0.002378 0.001487 -0.000224 3 H -0.004714 0.005537 -0.037343 0.005550 -0.007222 0.000047 4 C -0.031323 -0.037343 0.004245 0.000007 -0.000024 0.000002 5 H -0.002378 0.005550 0.000007 0.000006 0.000001 0.000000 6 C 0.364679 0.369321 -0.043179 -0.001888 -0.002432 -0.000113 7 H 0.592129 -0.035778 0.000363 -0.000183 0.002029 -0.000066 8 H -0.035778 0.594867 -0.002162 0.003953 0.000078 0.000005 9 C 0.000363 -0.002162 4.758324 0.368938 0.696107 -0.024943 10 H -0.000183 0.003953 0.368938 0.610586 -0.049094 -0.008986 11 C 0.002029 0.000078 0.696107 -0.049094 4.993751 0.366701 12 H -0.000066 0.000005 -0.024943 -0.008986 0.366701 0.570552 13 H 0.000101 0.000025 -0.035490 0.006652 0.370518 -0.045748 14 C 0.001487 -0.007222 -0.000024 0.000001 -0.000002 0.000000 15 H 0.000174 0.007242 -0.000013 0.000000 0.000000 0.000000 16 H -0.000224 0.000047 0.000002 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.013615 -0.002432 0.000234 -0.000113 2 H 0.000174 0.002029 0.000101 -0.000066 3 H 0.007242 0.000078 0.000025 0.000005 4 C -0.000013 0.696107 -0.035490 -0.024943 5 H 0.000000 -0.049094 0.006652 -0.008986 6 C 0.000234 -0.032575 -0.013615 0.005339 7 H 0.000101 0.001487 0.000174 -0.000224 8 H 0.000025 -0.007222 0.007242 0.000047 9 C -0.035490 -0.000024 -0.000013 0.000002 10 H 0.006652 0.000001 0.000000 0.000000 11 C 0.370518 -0.000002 0.000000 0.000000 12 H -0.045748 0.000000 0.000000 0.000000 13 H 0.575951 0.000000 0.000000 0.000000 14 C 0.000000 4.993751 0.370518 0.366701 15 H 0.000000 0.370518 0.575951 -0.045748 16 H 0.000000 0.366701 -0.045748 0.570552 Mulliken charges: 1 1 C -0.302923 2 H 0.150457 3 H 0.138893 4 C -0.042728 5 H 0.124223 6 C -0.302923 7 H 0.150457 8 H 0.138893 9 C -0.042728 10 H 0.124223 11 C -0.339323 12 H 0.137432 13 H 0.133969 14 C -0.339323 15 H 0.133969 16 H 0.137432 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013573 4 C 0.081495 6 C -0.013573 9 C 0.081495 11 C -0.067922 14 C -0.067922 Electronic spatial extent (au): = 908.1607 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4335 YY= -35.6269 ZZ= -40.3330 XY= 0.1192 XZ= 1.2060 YZ= -0.2611 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3024 YY= 2.5042 ZZ= -2.2019 XY= 0.1192 XZ= 1.2060 YZ= -0.2611 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.9048 YYYY= -98.7788 ZZZZ= -86.3313 XXXY= 6.2960 XXXZ= 27.8050 YYYX= -0.9405 YYYZ= -0.2305 ZZZX= -0.1012 ZZZY= -1.1442 XXYY= -182.6309 XXZZ= -209.6561 YYZZ= -33.1645 XXYZ= 1.1649 YYXZ= 0.2582 ZZXY= 0.1614 N-N= 2.130976916669D+02 E-N=-9.683960577527D+02 KE= 2.325014269886D+02 Symmetry AG KE= 1.178149136513D+02 Symmetry AU KE= 1.146865133373D+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 -0.003641563 -0.008506737 -0.012490314 2 1 0.002843670 -0.002113333 0.007755328 3 1 -0.000975772 0.008108449 0.001376089 4 6 -0.019034702 -0.001574716 -0.007180119 5 1 0.000419748 0.010248485 0.000314340 6 6 0.003641563 0.008506737 0.012490314 7 1 -0.002843670 0.002113333 -0.007755328 8 1 0.000975772 -0.008108449 -0.001376089 9 6 0.019034702 0.001574716 0.007180119 10 1 -0.000419748 -0.010248485 -0.000314340 11 6 -0.010377685 0.004742542 -0.002937830 12 1 -0.008663560 -0.004420314 -0.002541654 13 1 -0.000128188 0.010017358 0.000021933 14 6 0.010377685 -0.004742542 0.002937830 15 1 0.000128188 -0.010017358 -0.000021933 16 1 0.008663560 0.004420314 0.002541654 ------------------------------------------------------------------- Cartesian Forces: Max 0.019034702 RMS 0.007201921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022416527 RMS 0.005336307 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=-4.27046080D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02358259 RMS(Int)= 0.00008668 Iteration 2 RMS(Cart)= 0.00008921 RMS(Int)= 0.00001698 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001698 ClnCor: largest displacement from symmetrization is 1.80D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05141 0.00849 0.00000 0.02373 0.02373 2.07514 R2 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R3 2.93427 0.00011 0.00000 0.00039 0.00039 2.93466 R4 2.85143 -0.00053 0.00000 -0.00166 -0.00166 2.84977 R5 2.03509 0.01026 0.00000 0.02787 0.02787 2.06296 R6 2.85143 -0.00053 0.00000 -0.00166 -0.00166 2.84977 R7 2.48713 0.02242 0.00000 0.03540 0.03540 2.52252 R8 2.05141 0.00849 0.00000 0.02373 0.02373 2.07514 R9 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R10 2.03509 0.01026 0.00000 0.02787 0.02787 2.06296 R11 2.48713 0.02242 0.00000 0.03540 0.03540 2.52252 R12 2.02840 0.01005 0.00000 0.02699 0.02699 2.05539 R13 2.03079 0.01002 0.00000 0.02702 0.02702 2.05780 R14 2.03079 0.01002 0.00000 0.02702 0.02702 2.05780 R15 2.02840 0.01005 0.00000 0.02699 0.02699 2.05539 A1 1.87998 -0.00007 0.00000 -0.00961 -0.00963 1.87035 A2 1.89097 -0.00107 0.00000 -0.00497 -0.00499 1.88598 A3 1.91938 -0.00056 0.00000 -0.00058 -0.00059 1.91879 A4 1.90960 -0.00026 0.00000 0.00219 0.00217 1.91177 A5 1.91918 -0.00119 0.00000 -0.00421 -0.00428 1.91491 A6 1.94340 0.00305 0.00000 0.01633 0.01630 1.95970 A7 2.01597 -0.00049 0.00000 -0.00171 -0.00171 2.01426 A8 2.08880 -0.00109 0.00000 -0.00536 -0.00537 2.08344 A9 2.17827 0.00158 0.00000 0.00703 0.00703 2.18530 A10 1.94340 0.00305 0.00000 0.01633 0.01630 1.95970 A11 1.89097 -0.00107 0.00000 -0.00497 -0.00499 1.88598 A12 1.90960 -0.00026 0.00000 0.00219 0.00217 1.91177 A13 1.91938 -0.00056 0.00000 -0.00058 -0.00059 1.91879 A14 1.91918 -0.00119 0.00000 -0.00421 -0.00428 1.91491 A15 1.87998 -0.00007 0.00000 -0.00961 -0.00963 1.87035 A16 2.01597 -0.00049 0.00000 -0.00171 -0.00171 2.01426 A17 2.17827 0.00158 0.00000 0.00703 0.00703 2.18530 A18 2.08880 -0.00109 0.00000 -0.00536 -0.00537 2.08344 A19 2.12699 0.00035 0.00000 0.00214 0.00214 2.12913 A20 2.12621 -0.00025 0.00000 -0.00149 -0.00149 2.12472 A21 2.02998 -0.00011 0.00000 -0.00065 -0.00065 2.02933 A22 2.12621 -0.00025 0.00000 -0.00149 -0.00149 2.12472 A23 2.12699 0.00035 0.00000 0.00214 0.00214 2.12913 A24 2.02998 -0.00011 0.00000 -0.00065 -0.00065 2.02933 D1 -1.02865 0.00050 0.00000 0.00618 0.00616 -1.02249 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.09646 0.00083 0.00000 0.01309 0.01311 1.10957 D4 1.01648 -0.00033 0.00000 -0.00691 -0.00695 1.00953 D5 -1.09646 -0.00083 0.00000 -0.01309 -0.01311 -1.10957 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.02865 -0.00050 0.00000 -0.00618 -0.00616 1.02249 D9 -1.01648 0.00033 0.00000 0.00691 0.00695 -1.00953 D10 -0.97417 -0.00062 0.00000 -0.01843 -0.01843 -0.99260 D11 2.18560 -0.00055 0.00000 -0.01536 -0.01536 2.17024 D12 -3.04157 0.00053 0.00000 -0.00372 -0.00373 -3.04530 D13 0.11820 0.00060 0.00000 -0.00064 -0.00065 0.11754 D14 1.12207 -0.00036 0.00000 -0.01448 -0.01447 1.10760 D15 -2.00135 -0.00029 0.00000 -0.01141 -0.01139 -2.01274 D16 -1.12207 0.00036 0.00000 0.01448 0.01447 -1.10760 D17 0.97417 0.00062 0.00000 0.01843 0.01843 0.99260 D18 3.04157 -0.00053 0.00000 0.00372 0.00373 3.04530 D19 2.00135 0.00029 0.00000 0.01141 0.01139 2.01274 D20 -2.18560 0.00055 0.00000 0.01536 0.01536 -2.17024 D21 -0.11820 -0.00060 0.00000 0.00064 0.00065 -0.11754 D22 -3.14141 0.00003 0.00000 0.00014 0.00014 -3.14127 D23 -0.00331 0.00003 0.00000 0.00021 0.00021 -0.00311 D24 0.01906 0.00009 0.00000 0.00329 0.00329 0.02235 D25 -3.12603 0.00010 0.00000 0.00336 0.00335 -3.12267 D26 3.12603 -0.00010 0.00000 -0.00336 -0.00335 3.12267 D27 -0.01906 -0.00009 0.00000 -0.00329 -0.00329 -0.02235 D28 0.00331 -0.00003 0.00000 -0.00021 -0.00021 0.00311 D29 3.14141 -0.00003 0.00000 -0.00014 -0.00014 3.14127 Item Value Threshold Converged? Maximum Force 0.022417 0.000450 NO RMS Force 0.005336 0.000300 NO Maximum Displacement 0.078270 0.001800 NO RMS Displacement 0.023548 0.001200 NO Predicted change in Energy=-2.162201D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551266 0.168976 0.520069 2 1 0 -0.216486 -0.193708 1.501010 3 1 0 -0.661034 1.257639 0.597674 4 6 0 1.879408 0.452447 -0.167890 5 1 0 1.898223 1.543923 -0.159064 6 6 0 0.551266 -0.168976 -0.520069 7 1 0 0.216486 0.193708 -1.501010 8 1 0 0.661034 -1.257639 -0.597674 9 6 0 -1.879408 -0.452447 0.167890 10 1 0 -1.898223 -1.543923 0.159064 11 6 0 -2.986686 0.224018 -0.145455 12 1 0 -3.914378 -0.279236 -0.408398 13 1 0 -3.011224 1.312680 -0.148681 14 6 0 2.986686 -0.224018 0.145455 15 1 0 3.011224 -1.312680 0.148681 16 1 0 3.914378 0.279236 0.408398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098118 0.000000 3 H 1.096931 1.766366 0.000000 4 C 2.542010 2.755996 2.772772 0.000000 5 H 2.889930 3.201125 2.684103 1.091674 0.000000 6 C 1.552957 2.162132 2.180424 1.508031 2.208765 7 H 2.162132 3.057725 2.511268 2.146966 2.540106 8 H 2.180424 2.511268 3.082750 2.143255 3.093827 9 C 1.508031 2.146966 2.143255 3.880757 4.285194 10 H 2.208765 2.540106 3.093827 4.285194 4.903978 11 C 2.525317 3.249516 2.651277 4.871504 5.060106 12 H 3.517594 4.162638 3.736096 5.844755 6.096918 13 H 2.794043 3.577882 2.466468 4.965747 4.914901 14 C 3.579369 3.478327 3.963038 1.334861 2.098356 15 H 3.876154 3.674099 4.504843 2.120589 3.081178 16 H 4.468400 4.299013 4.682680 2.122077 2.446697 6 7 8 9 10 6 C 0.000000 7 H 1.098118 0.000000 8 H 1.096931 1.766366 0.000000 9 C 2.542010 2.755996 2.772772 0.000000 10 H 2.889930 3.201125 2.684103 1.091674 0.000000 11 C 3.579369 3.478327 3.963038 1.334861 2.098356 12 H 4.468400 4.299013 4.682680 2.122077 2.446697 13 H 3.876154 3.674099 4.504843 2.120589 3.081178 14 C 2.525317 3.249516 2.651277 4.871504 5.060106 15 H 2.794043 3.577882 2.466468 4.965747 4.914901 16 H 3.517594 4.162638 3.736096 5.844755 6.096918 11 12 13 14 15 11 C 0.000000 12 H 1.087665 0.000000 13 H 1.088943 1.848605 0.000000 14 C 5.997211 6.923473 6.198619 0.000000 15 H 6.198619 7.024407 6.576535 1.088943 0.000000 16 H 6.923473 7.891037 7.024407 1.087665 1.848605 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551266 0.168976 0.520069 2 1 0 -0.216486 -0.193708 1.501010 3 1 0 -0.661034 1.257639 0.597674 4 6 0 1.879408 0.452447 -0.167890 5 1 0 1.898223 1.543923 -0.159064 6 6 0 0.551266 -0.168976 -0.520069 7 1 0 0.216486 0.193708 -1.501010 8 1 0 0.661034 -1.257639 -0.597674 9 6 0 -1.879408 -0.452447 0.167890 10 1 0 -1.898223 -1.543923 0.159064 11 6 0 -2.986686 0.224018 -0.145455 12 1 0 -3.914378 -0.279236 -0.408398 13 1 0 -3.011224 1.312680 -0.148681 14 6 0 2.986686 -0.224018 0.145455 15 1 0 3.011224 -1.312680 0.148681 16 1 0 3.914378 0.279236 0.408398 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8635585 1.3408389 1.3227249 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4188900216 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.49D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Computational Physical\react_antiDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000081 0.000093 0.000315 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611612480 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001053401 -0.001717870 -0.002956378 2 1 -0.000041382 0.000276911 0.000764873 3 1 0.000188461 0.000443027 0.000374511 4 6 -0.000956121 -0.001787419 -0.000346648 5 1 0.000668389 -0.000003599 0.000371680 6 6 0.001053401 0.001717870 0.002956378 7 1 0.000041382 -0.000276911 -0.000764873 8 1 -0.000188461 -0.000443027 -0.000374511 9 6 0.000956121 0.001787419 0.000346648 10 1 -0.000668389 0.000003599 -0.000371680 11 6 0.000548963 -0.000960028 0.000245155 12 1 0.000530914 -0.000032441 0.000320303 13 1 0.000348230 -0.000287412 0.000044734 14 6 -0.000548963 0.000960028 -0.000245155 15 1 -0.000348230 0.000287412 -0.000044734 16 1 -0.000530914 0.000032441 -0.000320303 ------------------------------------------------------------------- Cartesian Forces: Max 0.002956378 RMS 0.000924774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001975000 RMS 0.000581611 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.07D-03 DEPred=-2.16D-03 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3640D-01 Trust test= 9.55D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04089 0.05360 0.05418 0.09243 0.09253 Eigenvalues --- 0.12787 0.12804 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21839 0.21956 Eigenvalues --- 0.22001 0.22006 0.27327 0.30854 0.31460 Eigenvalues --- 0.34862 0.35331 0.35392 0.35424 0.36369 Eigenvalues --- 0.36372 0.36649 0.36699 0.36806 0.37728 Eigenvalues --- 0.62905 0.67106 RFO step: Lambda=-9.79877133D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01843. Iteration 1 RMS(Cart)= 0.00874291 RMS(Int)= 0.00003333 Iteration 2 RMS(Cart)= 0.00004559 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 ClnCor: largest displacement from symmetrization is 1.33D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07514 0.00058 -0.00044 0.00252 0.00208 2.07723 R2 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R3 2.93466 -0.00152 -0.00001 -0.00542 -0.00543 2.92924 R4 2.84977 -0.00185 0.00003 -0.00584 -0.00581 2.84395 R5 2.06296 0.00001 -0.00051 0.00110 0.00059 2.06356 R6 2.84977 -0.00185 0.00003 -0.00584 -0.00581 2.84395 R7 2.52252 -0.00197 -0.00065 -0.00171 -0.00236 2.52016 R8 2.07514 0.00058 -0.00044 0.00252 0.00208 2.07723 R9 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R10 2.06296 0.00001 -0.00051 0.00110 0.00059 2.06356 R11 2.52252 -0.00197 -0.00065 -0.00171 -0.00236 2.52016 R12 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 R13 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05756 R14 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05756 R15 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 A1 1.87035 -0.00024 0.00018 -0.00540 -0.00522 1.86513 A2 1.88598 0.00012 0.00009 0.00116 0.00125 1.88723 A3 1.91879 -0.00021 0.00001 -0.00110 -0.00109 1.91770 A4 1.91177 -0.00009 -0.00004 0.00034 0.00029 1.91207 A5 1.91491 0.00003 0.00008 0.00122 0.00129 1.91620 A6 1.95970 0.00036 -0.00030 0.00336 0.00306 1.96276 A7 2.01426 0.00077 0.00003 0.00467 0.00470 2.01896 A8 2.08344 -0.00076 0.00010 -0.00487 -0.00477 2.07867 A9 2.18530 -0.00001 -0.00013 0.00026 0.00013 2.18542 A10 1.95970 0.00036 -0.00030 0.00336 0.00306 1.96276 A11 1.88598 0.00012 0.00009 0.00116 0.00125 1.88723 A12 1.91177 -0.00009 -0.00004 0.00034 0.00029 1.91207 A13 1.91879 -0.00021 0.00001 -0.00110 -0.00109 1.91770 A14 1.91491 0.00003 0.00008 0.00122 0.00129 1.91620 A15 1.87035 -0.00024 0.00018 -0.00540 -0.00522 1.86513 A16 2.01426 0.00077 0.00003 0.00467 0.00470 2.01896 A17 2.18530 -0.00001 -0.00013 0.00026 0.00013 2.18542 A18 2.08344 -0.00076 0.00010 -0.00487 -0.00477 2.07867 A19 2.12913 -0.00018 -0.00004 -0.00105 -0.00109 2.12804 A20 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12310 A21 2.02933 0.00044 0.00001 0.00268 0.00270 2.03203 A22 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12310 A23 2.12913 -0.00018 -0.00004 -0.00105 -0.00109 2.12804 A24 2.02933 0.00044 0.00001 0.00268 0.00270 2.03203 D1 -1.02249 0.00005 -0.00011 0.00154 0.00142 -1.02107 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 1.10957 0.00027 -0.00024 0.00560 0.00536 1.11493 D4 1.00953 -0.00022 0.00013 -0.00406 -0.00394 1.00559 D5 -1.10957 -0.00027 0.00024 -0.00560 -0.00536 -1.11493 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.02249 -0.00005 0.00011 -0.00154 -0.00142 1.02107 D9 -1.00953 0.00022 -0.00013 0.00406 0.00394 -1.00559 D10 -0.99260 -0.00029 0.00034 -0.01714 -0.01679 -1.00939 D11 2.17024 -0.00035 0.00028 -0.02034 -0.02006 2.15018 D12 -3.04530 0.00011 0.00007 -0.01063 -0.01056 -3.05586 D13 0.11754 0.00005 0.00001 -0.01384 -0.01383 0.10372 D14 1.10760 -0.00004 0.00027 -0.01421 -0.01394 1.09366 D15 -2.01274 -0.00010 0.00021 -0.01741 -0.01721 -2.02995 D16 -1.10760 0.00004 -0.00027 0.01421 0.01394 -1.09366 D17 0.99260 0.00029 -0.00034 0.01714 0.01679 1.00939 D18 3.04530 -0.00011 -0.00007 0.01063 0.01056 3.05586 D19 2.01274 0.00010 -0.00021 0.01741 0.01721 2.02995 D20 -2.17024 0.00035 -0.00028 0.02034 0.02006 -2.15018 D21 -0.11754 -0.00005 -0.00001 0.01384 0.01383 -0.10372 D22 -3.14127 -0.00001 0.00000 0.00038 0.00037 -3.14090 D23 -0.00311 -0.00010 0.00000 -0.00245 -0.00246 -0.00556 D24 0.02235 -0.00008 -0.00006 -0.00305 -0.00311 0.01924 D25 -3.12267 -0.00017 -0.00006 -0.00588 -0.00594 -3.12861 D26 3.12267 0.00017 0.00006 0.00588 0.00594 3.12861 D27 -0.02235 0.00008 0.00006 0.00305 0.00311 -0.01924 D28 0.00311 0.00010 0.00000 0.00245 0.00246 0.00556 D29 3.14127 0.00001 0.00000 -0.00038 -0.00037 3.14090 Item Value Threshold Converged? Maximum Force 0.001975 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.025129 0.001800 NO RMS Displacement 0.008744 0.001200 NO Predicted change in Energy=-5.058657D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553898 0.171350 0.514322 2 1 0 -0.225566 -0.183401 1.501559 3 1 0 -0.662808 1.261303 0.587590 4 6 0 1.878208 0.450488 -0.161600 5 1 0 1.899099 1.542160 -0.145766 6 6 0 0.553898 -0.171350 -0.514322 7 1 0 0.225566 0.183401 -1.501559 8 1 0 0.662808 -1.261303 -0.587590 9 6 0 -1.878208 -0.450488 0.161600 10 1 0 -1.899099 -1.542160 0.145766 11 6 0 -2.987730 0.223907 -0.142819 12 1 0 -3.914947 -0.281394 -0.401664 13 1 0 -3.013660 1.312404 -0.139451 14 6 0 2.987730 -0.223907 0.142819 15 1 0 3.013660 -1.312404 0.139451 16 1 0 3.914947 0.281394 0.401664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099221 0.000000 3 H 1.097829 1.764565 0.000000 4 C 2.539671 2.755680 2.770463 0.000000 5 H 2.886526 3.194595 2.679563 1.091987 0.000000 6 C 1.550085 2.161362 2.178779 1.504955 2.209415 7 H 2.161362 3.058886 2.513091 2.144307 2.546589 8 H 2.178779 2.513091 3.082507 2.142171 3.095647 9 C 1.504955 2.144307 2.142171 3.876451 4.281724 10 H 2.209415 2.546589 3.095647 4.281724 4.901462 11 C 2.521533 3.240282 2.648575 4.871246 5.061511 12 H 3.512927 4.152516 3.732954 5.844135 6.098685 13 H 2.789239 3.564241 2.461241 4.967269 4.918132 14 C 3.582928 3.488995 3.966118 1.333611 2.094610 15 H 3.881949 3.690877 4.510124 2.118413 3.077683 16 H 4.471619 4.309251 4.685150 2.119945 2.439847 6 7 8 9 10 6 C 0.000000 7 H 1.099221 0.000000 8 H 1.097829 1.764565 0.000000 9 C 2.539671 2.755680 2.770463 0.000000 10 H 2.886526 3.194595 2.679563 1.091987 0.000000 11 C 3.582928 3.488995 3.966118 1.333611 2.094610 12 H 4.471619 4.309251 4.685150 2.119945 2.439847 13 H 3.881949 3.690877 4.510124 2.118413 3.077683 14 C 2.521533 3.240282 2.648575 4.871246 5.061511 15 H 2.789239 3.564241 2.461241 4.967269 4.918132 16 H 3.512927 4.152516 3.732954 5.844135 6.098685 11 12 13 14 15 11 C 0.000000 12 H 1.087227 0.000000 13 H 1.088811 1.849666 0.000000 14 C 5.999020 6.924356 6.201339 0.000000 15 H 6.201339 7.025765 6.579969 1.088811 0.000000 16 H 6.924356 7.891090 7.025765 1.087227 1.849666 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553898 0.171350 0.514322 2 1 0 -0.225566 -0.183401 1.501559 3 1 0 -0.662808 1.261303 0.587590 4 6 0 1.878208 0.450488 -0.161600 5 1 0 1.899099 1.542160 -0.145766 6 6 0 0.553898 -0.171350 -0.514322 7 1 0 0.225566 0.183401 -1.501559 8 1 0 0.662808 -1.261303 -0.587590 9 6 0 -1.878208 -0.450488 0.161600 10 1 0 -1.899099 -1.542160 0.145766 11 6 0 -2.987730 0.223907 -0.142819 12 1 0 -3.914947 -0.281394 -0.401664 13 1 0 -3.013660 1.312404 -0.139451 14 6 0 2.987730 -0.223907 0.142819 15 1 0 3.013660 -1.312404 0.139451 16 1 0 3.914947 0.281394 0.401664 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0032655 1.3411168 1.3222543 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5715543823 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.46D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Computational Physical\react_antiDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000185 0.000186 0.000076 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611679289 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000127227 -0.000549870 -0.000952848 2 1 -0.000045124 0.000183684 0.000192407 3 1 0.000021242 -0.000014011 0.000095355 4 6 -0.000290845 -0.000293843 -0.000188152 5 1 0.000115301 -0.000135414 0.000178345 6 6 0.000127227 0.000549870 0.000952848 7 1 0.000045124 -0.000183684 -0.000192407 8 1 -0.000021242 0.000014011 -0.000095355 9 6 0.000290845 0.000293843 0.000188152 10 1 -0.000115301 0.000135414 -0.000178345 11 6 -0.000276416 -0.000057919 0.000121459 12 1 0.000231142 0.000049426 0.000102016 13 1 0.000071391 -0.000189842 -0.000048712 14 6 0.000276416 0.000057919 -0.000121459 15 1 -0.000071391 0.000189842 0.000048712 16 1 -0.000231142 -0.000049426 -0.000102016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952848 RMS 0.000272570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000399987 RMS 0.000140718 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.68D-05 DEPred=-5.06D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 5.89D-02 DXNew= 5.6575D-01 1.7669D-01 Trust test= 1.32D+00 RLast= 5.89D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00475 0.00648 0.01703 0.01707 Eigenvalues --- 0.03147 0.03198 0.03198 0.03221 0.04059 Eigenvalues --- 0.04059 0.04986 0.05405 0.09175 0.09291 Eigenvalues --- 0.12813 0.12878 0.15539 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21294 0.21948 Eigenvalues --- 0.22000 0.22036 0.27178 0.31460 0.31843 Eigenvalues --- 0.35055 0.35331 0.35424 0.35479 0.36369 Eigenvalues --- 0.36432 0.36649 0.36713 0.36806 0.37327 Eigenvalues --- 0.62905 0.68151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.63824707D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50040 -0.50040 Iteration 1 RMS(Cart)= 0.01124727 RMS(Int)= 0.00004497 Iteration 2 RMS(Cart)= 0.00006345 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000281 ClnCor: largest displacement from symmetrization is 2.29D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07723 0.00010 0.00104 -0.00004 0.00101 2.07823 R2 2.07460 -0.00001 0.00085 -0.00038 0.00047 2.07506 R3 2.92924 -0.00040 -0.00271 -0.00029 -0.00301 2.92623 R4 2.84395 -0.00031 -0.00291 0.00053 -0.00238 2.84157 R5 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06342 R6 2.84395 -0.00031 -0.00291 0.00053 -0.00238 2.84157 R7 2.52016 -0.00016 -0.00118 0.00085 -0.00033 2.51983 R8 2.07723 0.00010 0.00104 -0.00004 0.00101 2.07823 R9 2.07460 -0.00001 0.00085 -0.00038 0.00047 2.07506 R10 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06342 R11 2.52016 -0.00016 -0.00118 0.00085 -0.00033 2.51983 R12 2.05456 -0.00024 -0.00041 -0.00040 -0.00082 2.05374 R13 2.05756 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 R14 2.05756 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 R15 2.05456 -0.00024 -0.00041 -0.00040 -0.00082 2.05374 A1 1.86513 -0.00006 -0.00261 -0.00136 -0.00397 1.86116 A2 1.88723 -0.00004 0.00063 -0.00017 0.00045 1.88768 A3 1.91770 -0.00010 -0.00055 -0.00011 -0.00066 1.91704 A4 1.91207 -0.00003 0.00015 0.00038 0.00052 1.91259 A5 1.91620 -0.00011 0.00065 -0.00104 -0.00040 1.91579 A6 1.96276 0.00033 0.00153 0.00215 0.00367 1.96643 A7 2.01896 0.00009 0.00235 -0.00060 0.00175 2.02070 A8 2.07867 -0.00024 -0.00239 -0.00046 -0.00285 2.07582 A9 2.18542 0.00015 0.00006 0.00107 0.00113 2.18656 A10 1.96276 0.00033 0.00153 0.00215 0.00367 1.96643 A11 1.88723 -0.00004 0.00063 -0.00017 0.00045 1.88768 A12 1.91207 -0.00003 0.00015 0.00038 0.00052 1.91259 A13 1.91770 -0.00010 -0.00055 -0.00011 -0.00066 1.91704 A14 1.91620 -0.00011 0.00065 -0.00104 -0.00040 1.91579 A15 1.86513 -0.00006 -0.00261 -0.00136 -0.00397 1.86116 A16 2.01896 0.00009 0.00235 -0.00060 0.00175 2.02070 A17 2.18542 0.00015 0.00006 0.00107 0.00113 2.18656 A18 2.07867 -0.00024 -0.00239 -0.00046 -0.00285 2.07582 A19 2.12804 -0.00006 -0.00055 -0.00019 -0.00074 2.12730 A20 2.12310 -0.00002 -0.00081 0.00036 -0.00045 2.12265 A21 2.03203 0.00008 0.00135 -0.00016 0.00119 2.03322 A22 2.12310 -0.00002 -0.00081 0.00036 -0.00045 2.12265 A23 2.12804 -0.00006 -0.00055 -0.00019 -0.00074 2.12730 A24 2.03203 0.00008 0.00135 -0.00016 0.00119 2.03322 D1 -1.02107 0.00006 0.00071 0.00111 0.00182 -1.01924 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.11493 0.00011 0.00268 0.00151 0.00419 1.11913 D4 1.00559 -0.00006 -0.00197 -0.00040 -0.00237 1.00322 D5 -1.11493 -0.00011 -0.00268 -0.00151 -0.00419 -1.11913 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 1.02107 -0.00006 -0.00071 -0.00111 -0.00182 1.01924 D9 -1.00559 0.00006 0.00197 0.00040 0.00237 -1.00322 D10 -1.00939 -0.00017 -0.00840 -0.01342 -0.02182 -1.03121 D11 2.15018 -0.00019 -0.01004 -0.01367 -0.02371 2.12647 D12 -3.05586 0.00003 -0.00528 -0.01108 -0.01636 -3.07222 D13 0.10372 0.00002 -0.00692 -0.01133 -0.01825 0.08546 D14 1.09366 -0.00007 -0.00698 -0.01229 -0.01927 1.07440 D15 -2.02995 -0.00009 -0.00861 -0.01254 -0.02116 -2.05110 D16 -1.09366 0.00007 0.00698 0.01229 0.01927 -1.07440 D17 1.00939 0.00017 0.00840 0.01342 0.02182 1.03121 D18 3.05586 -0.00003 0.00528 0.01108 0.01636 3.07222 D19 2.02995 0.00009 0.00861 0.01254 0.02116 2.05110 D20 -2.15018 0.00019 0.01004 0.01367 0.02371 -2.12647 D21 -0.10372 -0.00002 0.00692 0.01133 0.01825 -0.08546 D22 -3.14090 -0.00005 0.00019 -0.00206 -0.00187 3.14041 D23 -0.00556 -0.00002 -0.00123 0.00034 -0.00089 -0.00646 D24 0.01924 -0.00007 -0.00155 -0.00231 -0.00387 0.01538 D25 -3.12861 -0.00004 -0.00297 0.00008 -0.00288 -3.13149 D26 3.12861 0.00004 0.00297 -0.00008 0.00288 3.13149 D27 -0.01924 0.00007 0.00155 0.00231 0.00387 -0.01538 D28 0.00556 0.00002 0.00123 -0.00034 0.00089 0.00646 D29 3.14090 0.00005 -0.00019 0.00206 0.00187 -3.14041 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.030799 0.001800 NO RMS Displacement 0.011240 0.001200 NO Predicted change in Energy=-1.621314D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557351 0.174820 0.508188 2 1 0 -0.235899 -0.170449 1.501625 3 1 0 -0.666133 1.265486 0.574422 4 6 0 1.879783 0.447617 -0.154852 5 1 0 1.899223 1.539065 -0.129468 6 6 0 0.557351 -0.174820 -0.508188 7 1 0 0.235899 0.170449 -1.501625 8 1 0 0.666133 -1.265486 -0.574422 9 6 0 -1.879783 -0.447617 0.154852 10 1 0 -1.899223 -1.539065 0.129468 11 6 0 -2.993470 0.224470 -0.138486 12 1 0 -3.919362 -0.283124 -0.395767 13 1 0 -3.022961 1.312552 -0.127727 14 6 0 2.993470 -0.224470 0.138486 15 1 0 3.022961 -1.312552 0.127727 16 1 0 3.919362 0.283124 0.395767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099754 0.000000 3 H 1.098076 1.762588 0.000000 4 C 2.540406 2.757178 2.771721 0.000000 5 H 2.881410 3.184595 2.674203 1.091916 0.000000 6 C 1.548493 2.160697 2.177944 1.503695 2.209401 7 H 2.160697 3.059136 2.514506 2.143122 2.553932 8 H 2.177944 2.514506 3.082304 2.140959 3.095803 9 C 1.503695 2.143122 2.140959 3.877073 4.278858 10 H 2.209401 2.553932 3.095803 4.278858 4.895929 11 C 2.520978 3.232665 2.647348 4.878387 5.066230 12 H 3.511405 4.144960 3.731348 5.849966 6.103051 13 H 2.788916 3.552717 2.459648 4.978528 4.927394 14 C 3.592276 3.505694 3.975262 1.333435 2.092661 15 H 3.895595 3.716472 4.522746 2.117759 3.075818 16 H 4.479434 4.323754 4.692944 2.118991 2.436026 6 7 8 9 10 6 C 0.000000 7 H 1.099754 0.000000 8 H 1.098076 1.762588 0.000000 9 C 2.540406 2.757178 2.771721 0.000000 10 H 2.881410 3.184595 2.674203 1.091916 0.000000 11 C 3.592276 3.505694 3.975262 1.333435 2.092661 12 H 4.479434 4.323754 4.692944 2.118991 2.436026 13 H 3.895595 3.716472 4.522746 2.117759 3.075818 14 C 2.520978 3.232665 2.647348 4.878387 5.066230 15 H 2.788916 3.552717 2.459648 4.978528 4.927394 16 H 3.511405 4.144960 3.731348 5.849966 6.103051 11 12 13 14 15 11 C 0.000000 12 H 1.086794 0.000000 13 H 1.088535 1.849747 0.000000 14 C 6.010135 6.933695 6.215364 0.000000 15 H 6.215364 7.037729 6.596181 1.088535 0.000000 16 H 6.933695 7.898909 7.037729 1.086794 1.849747 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557351 0.174820 0.508188 2 1 0 -0.235899 -0.170449 1.501625 3 1 0 -0.666133 1.265486 0.574422 4 6 0 1.879783 0.447617 -0.154852 5 1 0 1.899223 1.539065 -0.129468 6 6 0 0.557351 -0.174820 -0.508188 7 1 0 0.235899 0.170449 -1.501625 8 1 0 0.666133 -1.265486 -0.574422 9 6 0 -1.879783 -0.447617 0.154852 10 1 0 -1.899223 -1.539065 0.129468 11 6 0 -2.993470 0.224470 -0.138486 12 1 0 -3.919362 -0.283124 -0.395767 13 1 0 -3.022961 1.312552 -0.127727 14 6 0 2.993470 -0.224470 0.138486 15 1 0 3.022961 -1.312552 0.127727 16 1 0 3.919362 0.283124 0.395767 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1656681 1.3376746 1.3180010 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5520307585 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Computational Physical\react_antiDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000165 0.000099 0.000174 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611698336 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000321967 0.000217857 0.000245249 2 1 -0.000064965 0.000003281 -0.000044923 3 1 -0.000021693 -0.000064564 -0.000080545 4 6 0.000187506 0.000243041 0.000139025 5 1 -0.000112246 -0.000029099 0.000013910 6 6 -0.000321967 -0.000217857 -0.000245249 7 1 0.000064965 -0.000003281 0.000044923 8 1 0.000021693 0.000064564 0.000080545 9 6 -0.000187506 -0.000243041 -0.000139025 10 1 0.000112246 0.000029099 -0.000013910 11 6 -0.000032462 0.000150372 0.000069404 12 1 -0.000037863 -0.000000845 0.000022194 13 1 -0.000048046 -0.000001175 -0.000030675 14 6 0.000032462 -0.000150372 -0.000069404 15 1 0.000048046 0.000001175 0.000030675 16 1 0.000037863 0.000000845 -0.000022194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321967 RMS 0.000127394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224053 RMS 0.000062745 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.90D-05 DEPred=-1.62D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.17D-02 DXNew= 5.6575D-01 2.1505D-01 Trust test= 1.17D+00 RLast= 7.17D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00324 0.00648 0.01693 0.01704 Eigenvalues --- 0.03128 0.03198 0.03198 0.03223 0.04028 Eigenvalues --- 0.04031 0.05394 0.05426 0.09190 0.09333 Eigenvalues --- 0.12841 0.12905 0.15938 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16884 0.21795 0.21943 Eigenvalues --- 0.22000 0.22044 0.27207 0.31460 0.33656 Eigenvalues --- 0.35280 0.35331 0.35424 0.35803 0.36369 Eigenvalues --- 0.36521 0.36649 0.36751 0.36806 0.37485 Eigenvalues --- 0.62905 0.69582 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.78337668D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35996 -0.47860 0.11864 Iteration 1 RMS(Cart)= 0.00604109 RMS(Int)= 0.00001220 Iteration 2 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 ClnCor: largest displacement from symmetrization is 9.65D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07823 -0.00006 0.00012 -0.00003 0.00008 2.07832 R2 2.07506 -0.00007 -0.00003 0.00000 -0.00003 2.07503 R3 2.92623 0.00000 -0.00044 -0.00035 -0.00079 2.92544 R4 2.84157 0.00022 -0.00017 0.00036 0.00019 2.84176 R5 2.06342 -0.00003 -0.00012 0.00008 -0.00003 2.06339 R6 2.84157 0.00022 -0.00017 0.00036 0.00019 2.84176 R7 2.51983 0.00016 0.00016 -0.00003 0.00013 2.51996 R8 2.07823 -0.00006 0.00012 -0.00003 0.00008 2.07832 R9 2.07506 -0.00007 -0.00003 0.00000 -0.00003 2.07503 R10 2.06342 -0.00003 -0.00012 0.00008 -0.00003 2.06339 R11 2.51983 0.00016 0.00016 -0.00003 0.00013 2.51996 R12 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R13 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R14 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R15 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 A1 1.86116 0.00002 -0.00081 0.00067 -0.00014 1.86102 A2 1.88768 0.00003 0.00001 0.00040 0.00041 1.88810 A3 1.91704 -0.00002 -0.00011 -0.00045 -0.00056 1.91648 A4 1.91259 0.00002 0.00015 0.00013 0.00028 1.91287 A5 1.91579 -0.00001 -0.00030 0.00008 -0.00022 1.91557 A6 1.96643 -0.00004 0.00096 -0.00074 0.00021 1.96664 A7 2.02070 -0.00011 0.00007 -0.00035 -0.00028 2.02043 A8 2.07582 0.00011 -0.00046 0.00065 0.00019 2.07601 A9 2.18656 0.00000 0.00039 -0.00028 0.00011 2.18667 A10 1.96643 -0.00004 0.00096 -0.00074 0.00021 1.96664 A11 1.88768 0.00003 0.00001 0.00040 0.00041 1.88810 A12 1.91259 0.00002 0.00015 0.00013 0.00028 1.91287 A13 1.91704 -0.00002 -0.00011 -0.00045 -0.00056 1.91648 A14 1.91579 -0.00001 -0.00030 0.00008 -0.00022 1.91557 A15 1.86116 0.00002 -0.00081 0.00067 -0.00014 1.86102 A16 2.02070 -0.00011 0.00007 -0.00035 -0.00028 2.02043 A17 2.18656 0.00000 0.00039 -0.00028 0.00011 2.18667 A18 2.07582 0.00011 -0.00046 0.00065 0.00019 2.07601 A19 2.12730 -0.00002 -0.00014 -0.00018 -0.00032 2.12698 A20 2.12265 0.00007 0.00003 0.00032 0.00035 2.12300 A21 2.03322 -0.00005 0.00011 -0.00014 -0.00003 2.03319 A22 2.12265 0.00007 0.00003 0.00032 0.00035 2.12300 A23 2.12730 -0.00002 -0.00014 -0.00018 -0.00032 2.12698 A24 2.03322 -0.00005 0.00011 -0.00014 -0.00003 2.03319 D1 -1.01924 -0.00003 0.00049 -0.00077 -0.00028 -1.01952 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.11913 -0.00005 0.00087 -0.00109 -0.00021 1.11891 D4 1.00322 0.00002 -0.00039 0.00032 -0.00007 1.00316 D5 -1.11913 0.00005 -0.00087 0.00109 0.00021 -1.11891 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.01924 0.00003 -0.00049 0.00077 0.00028 1.01952 D9 -1.00322 -0.00002 0.00039 -0.00032 0.00007 -1.00316 D10 -1.03121 -0.00002 -0.00586 -0.00407 -0.00993 -1.04114 D11 2.12647 -0.00004 -0.00615 -0.00599 -0.01215 2.11432 D12 -3.07222 -0.00003 -0.00464 -0.00466 -0.00930 -3.08151 D13 0.08546 -0.00005 -0.00493 -0.00659 -0.01152 0.07395 D14 1.07440 -0.00002 -0.00528 -0.00437 -0.00965 1.06475 D15 -2.05110 -0.00005 -0.00557 -0.00630 -0.01187 -2.06297 D16 -1.07440 0.00002 0.00528 0.00437 0.00965 -1.06475 D17 1.03121 0.00002 0.00586 0.00407 0.00993 1.04114 D18 3.07222 0.00003 0.00464 0.00466 0.00930 3.08151 D19 2.05110 0.00005 0.00557 0.00630 0.01187 2.06297 D20 -2.12647 0.00004 0.00615 0.00599 0.01215 -2.11432 D21 -0.08546 0.00005 0.00493 0.00659 0.01152 -0.07395 D22 3.14041 0.00000 -0.00072 0.00085 0.00014 3.14055 D23 -0.00646 -0.00001 -0.00003 -0.00033 -0.00036 -0.00681 D24 0.01538 -0.00003 -0.00102 -0.00112 -0.00215 0.01323 D25 -3.13149 -0.00003 -0.00033 -0.00231 -0.00264 -3.13413 D26 3.13149 0.00003 0.00033 0.00231 0.00264 3.13413 D27 -0.01538 0.00003 0.00102 0.00112 0.00215 -0.01323 D28 0.00646 0.00001 0.00003 0.00033 0.00036 0.00681 D29 -3.14041 0.00000 0.00072 -0.00085 -0.00014 -3.14055 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.015941 0.001800 NO RMS Displacement 0.006039 0.001200 NO Predicted change in Energy=-2.414535D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558788 0.177182 0.505467 2 1 0 -0.241203 -0.163989 1.501609 3 1 0 -0.667563 1.268116 0.566857 4 6 0 1.880513 0.446224 -0.150774 5 1 0 1.897728 1.537581 -0.121033 6 6 0 0.558788 -0.177182 -0.505467 7 1 0 0.241203 0.163989 -1.501609 8 1 0 0.667563 -1.268116 -0.566857 9 6 0 -1.880513 -0.446224 0.150774 10 1 0 -1.897727 -1.537581 0.121033 11 6 0 -2.996418 0.224936 -0.136507 12 1 0 -3.922016 -0.283698 -0.392749 13 1 0 -3.028368 1.312871 -0.121183 14 6 0 2.996418 -0.224936 0.136507 15 1 0 3.028368 -1.312871 0.121183 16 1 0 3.922016 0.283698 0.392749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099799 0.000000 3 H 1.098061 1.762518 0.000000 4 C 2.540320 2.757609 2.771857 0.000000 5 H 2.877091 3.178573 2.669554 1.091898 0.000000 6 C 1.548075 2.160674 2.177774 1.503795 2.209290 7 H 2.160674 3.059346 2.514657 2.142837 2.556720 8 H 2.177774 2.514657 3.082262 2.140872 3.095803 9 C 1.503795 2.142837 2.140872 3.877204 4.276033 10 H 2.209290 2.556720 3.095803 4.276033 4.890879 11 C 2.521201 3.228916 2.646982 4.881970 5.067143 12 H 3.511482 4.141414 3.731011 5.853263 6.104122 13 H 2.789499 3.547233 2.459432 4.984884 4.931219 14 C 3.596849 3.514173 3.979844 1.333503 2.092824 15 H 3.903284 3.730362 4.529904 2.118006 3.076052 16 H 4.483487 4.331557 4.697194 2.118860 2.435968 6 7 8 9 10 6 C 0.000000 7 H 1.099799 0.000000 8 H 1.098061 1.762518 0.000000 9 C 2.540320 2.757609 2.771857 0.000000 10 H 2.877091 3.178573 2.669554 1.091898 0.000000 11 C 3.596849 3.514173 3.979844 1.333503 2.092824 12 H 4.483487 4.331557 4.697194 2.118860 2.435968 13 H 3.903284 3.730362 4.529904 2.118006 3.076052 14 C 2.521201 3.228916 2.646982 4.881970 5.067143 15 H 2.789499 3.547233 2.459432 4.984884 4.931219 16 H 3.511482 4.141414 3.731011 5.853263 6.104122 11 12 13 14 15 11 C 0.000000 12 H 1.086785 0.000000 13 H 1.088512 1.849700 0.000000 14 C 6.015897 6.938898 6.223288 0.000000 15 H 6.223288 7.044940 6.605855 1.088512 0.000000 16 H 6.938898 7.903657 7.044940 1.086785 1.849700 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558788 0.177182 0.505467 2 1 0 -0.241203 -0.163989 1.501609 3 1 0 -0.667563 1.268116 0.566857 4 6 0 1.880513 0.446224 -0.150774 5 1 0 1.897728 1.537581 -0.121033 6 6 0 0.558788 -0.177182 -0.505467 7 1 0 0.241203 0.163989 -1.501609 8 1 0 0.667563 -1.268116 -0.566857 9 6 0 -1.880513 -0.446224 0.150774 10 1 0 -1.897728 -1.537581 0.121033 11 6 0 -2.996418 0.224936 -0.136507 12 1 0 -3.922016 -0.283698 -0.392749 13 1 0 -3.028368 1.312871 -0.121183 14 6 0 2.996418 -0.224936 0.136507 15 1 0 3.028368 -1.312871 0.121183 16 1 0 3.922016 0.283698 0.392749 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2390039 1.3359583 1.3158066 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5194939478 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Computational Physical\react_antiDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000094 0.000084 0.000105 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611701940 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000183612 0.000186004 0.000221070 2 1 -0.000032567 -0.000013931 -0.000052998 3 1 -0.000015311 -0.000050311 -0.000059165 4 6 0.000226830 0.000129051 0.000047925 5 1 -0.000081315 -0.000015097 0.000004225 6 6 -0.000183612 -0.000186004 -0.000221070 7 1 0.000032567 0.000013931 0.000052998 8 1 0.000015311 0.000050311 0.000059165 9 6 -0.000226830 -0.000129051 -0.000047925 10 1 0.000081315 0.000015097 -0.000004225 11 6 0.000030546 0.000046447 0.000066055 12 1 -0.000042977 0.000005906 -0.000021386 13 1 -0.000024963 0.000005117 -0.000021330 14 6 -0.000030546 -0.000046447 -0.000066055 15 1 0.000024963 -0.000005117 0.000021330 16 1 0.000042977 -0.000005906 0.000021386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226830 RMS 0.000094796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195783 RMS 0.000046247 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.60D-06 DEPred=-2.41D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 3.77D-02 DXNew= 5.6575D-01 1.1323D-01 Trust test= 1.49D+00 RLast= 3.77D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00228 0.00230 0.00648 0.01704 0.01750 Eigenvalues --- 0.03143 0.03198 0.03198 0.03299 0.04027 Eigenvalues --- 0.04028 0.05340 0.05392 0.09193 0.09337 Eigenvalues --- 0.12843 0.12903 0.15976 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16179 0.21776 0.21943 Eigenvalues --- 0.22000 0.22075 0.27538 0.31460 0.32551 Eigenvalues --- 0.35113 0.35331 0.35424 0.35452 0.36369 Eigenvalues --- 0.36418 0.36649 0.36707 0.36806 0.37815 Eigenvalues --- 0.62905 0.68517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.23476243D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50985 -0.46037 -0.15870 0.10922 Iteration 1 RMS(Cart)= 0.00308994 RMS(Int)= 0.00000343 Iteration 2 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 ClnCor: largest displacement from symmetrization is 4.14D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07832 -0.00005 -0.00013 -0.00001 -0.00015 2.07817 R2 2.07503 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R3 2.92544 0.00009 0.00004 0.00009 0.00013 2.92557 R4 2.84176 0.00020 0.00061 0.00013 0.00074 2.84250 R5 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R6 2.84176 0.00020 0.00061 0.00013 0.00074 2.84250 R7 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R8 2.07832 -0.00005 -0.00013 -0.00001 -0.00015 2.07817 R9 2.07503 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R10 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R11 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R12 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 R13 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R14 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R15 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 A1 1.86102 0.00003 0.00030 0.00025 0.00055 1.86157 A2 1.88810 0.00000 0.00010 0.00007 0.00017 1.88827 A3 1.91648 -0.00001 -0.00020 -0.00023 -0.00043 1.91605 A4 1.91287 0.00000 0.00014 -0.00003 0.00011 1.91298 A5 1.91557 -0.00001 -0.00027 0.00006 -0.00021 1.91536 A6 1.96664 -0.00001 -0.00004 -0.00010 -0.00014 1.96650 A7 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A8 2.07601 0.00008 0.00048 0.00013 0.00061 2.07662 A9 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18667 A10 1.96664 -0.00001 -0.00004 -0.00010 -0.00014 1.96650 A11 1.88810 0.00000 0.00010 0.00007 0.00017 1.88827 A12 1.91287 0.00000 0.00014 -0.00003 0.00011 1.91298 A13 1.91648 -0.00001 -0.00020 -0.00023 -0.00043 1.91605 A14 1.91557 -0.00001 -0.00027 0.00006 -0.00021 1.91536 A15 1.86102 0.00003 0.00030 0.00025 0.00055 1.86157 A16 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A17 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18667 A18 2.07601 0.00008 0.00048 0.00013 0.00061 2.07662 A19 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A20 2.12300 0.00002 0.00033 -0.00012 0.00022 2.12322 A21 2.03319 -0.00004 -0.00025 -0.00001 -0.00027 2.03292 A22 2.12300 0.00002 0.00033 -0.00012 0.00022 2.12322 A23 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A24 2.03319 -0.00004 -0.00025 -0.00001 -0.00027 2.03292 D1 -1.01952 -0.00002 -0.00021 -0.00031 -0.00052 -1.02004 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.11891 -0.00003 -0.00049 -0.00032 -0.00081 1.11810 D4 1.00316 0.00002 0.00028 0.00001 0.00029 1.00345 D5 -1.11891 0.00003 0.00049 0.00032 0.00081 -1.11810 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.01952 0.00002 0.00021 0.00031 0.00052 1.02004 D9 -1.00316 -0.00002 -0.00028 -0.00001 -0.00029 -1.00345 D10 -1.04114 -0.00001 -0.00431 -0.00128 -0.00559 -1.04672 D11 2.11432 0.00000 -0.00518 -0.00038 -0.00555 2.10877 D12 -3.08151 -0.00003 -0.00440 -0.00148 -0.00588 -3.08739 D13 0.07395 -0.00002 -0.00526 -0.00058 -0.00584 0.06810 D14 1.06475 -0.00002 -0.00435 -0.00141 -0.00577 1.05899 D15 -2.06297 -0.00001 -0.00522 -0.00052 -0.00573 -2.06871 D16 -1.06475 0.00002 0.00435 0.00141 0.00577 -1.05899 D17 1.04114 0.00001 0.00431 0.00128 0.00559 1.04672 D18 3.08151 0.00003 0.00440 0.00148 0.00588 3.08739 D19 2.06297 0.00001 0.00522 0.00052 0.00573 2.06871 D20 -2.11432 0.00000 0.00518 0.00038 0.00555 -2.10877 D21 -0.07395 0.00002 0.00526 0.00058 0.00584 -0.06810 D22 3.14055 -0.00002 -0.00006 -0.00075 -0.00081 3.13974 D23 -0.00681 0.00001 0.00004 0.00007 0.00011 -0.00671 D24 0.01323 -0.00001 -0.00095 0.00018 -0.00077 0.01246 D25 -3.13413 0.00002 -0.00084 0.00099 0.00015 -3.13398 D26 3.13413 -0.00002 0.00084 -0.00099 -0.00015 3.13398 D27 -0.01323 0.00001 0.00095 -0.00018 0.00077 -0.01246 D28 0.00681 -0.00001 -0.00004 -0.00007 -0.00011 0.00671 D29 -3.14055 0.00002 0.00006 0.00075 0.00081 -3.13974 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.008148 0.001800 NO RMS Displacement 0.003090 0.001200 NO Predicted change in Energy=-7.513678D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559400 0.178580 0.504350 2 1 0 -0.243603 -0.160676 1.501628 3 1 0 -0.668198 1.269577 0.562825 4 6 0 1.881123 0.445529 -0.149215 5 1 0 1.896493 1.536804 -0.116721 6 6 0 0.559400 -0.178580 -0.504350 7 1 0 0.243603 0.160676 -1.501628 8 1 0 0.668198 -1.269577 -0.562825 9 6 0 -1.881123 -0.445529 0.149215 10 1 0 -1.896493 -1.536804 0.116721 11 6 0 -2.998074 0.225147 -0.135176 12 1 0 -3.923401 -0.283813 -0.392010 13 1 0 -3.031268 1.313008 -0.117673 14 6 0 2.998074 -0.225147 0.135176 15 1 0 3.031268 -1.313008 0.117673 16 1 0 3.923401 0.283813 0.392010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099721 0.000000 3 H 1.097967 1.762741 0.000000 4 C 2.540582 2.758120 2.772200 0.000000 5 H 2.874355 3.174981 2.666615 1.091866 0.000000 6 C 1.548145 2.160806 2.177847 1.504189 2.209212 7 H 2.160806 3.059442 2.514560 2.142810 2.558075 8 H 2.177847 2.514560 3.082263 2.140992 3.095721 9 C 1.504189 2.142810 2.140992 3.877826 4.274430 10 H 2.209212 2.558075 3.095721 4.274430 4.887567 11 C 2.521566 3.227244 2.646953 4.884192 5.067305 12 H 3.511947 4.140283 3.731095 5.855201 6.104228 13 H 2.789977 3.544708 2.459484 4.988496 4.932840 14 C 3.599293 3.518497 3.982291 1.333517 2.093181 15 H 3.907332 3.737376 4.533647 2.118140 3.076374 16 H 4.485443 4.335060 4.699329 2.118957 2.436626 6 7 8 9 10 6 C 0.000000 7 H 1.099721 0.000000 8 H 1.097967 1.762741 0.000000 9 C 2.540582 2.758120 2.772200 0.000000 10 H 2.874355 3.174981 2.666615 1.091866 0.000000 11 C 3.599293 3.518497 3.982291 1.333517 2.093181 12 H 4.485443 4.335060 4.699329 2.118957 2.436626 13 H 3.907332 3.737376 4.533647 2.118140 3.076374 14 C 2.521566 3.227244 2.646953 4.884192 5.067305 15 H 2.789977 3.544708 2.459484 4.988496 4.932840 16 H 3.511947 4.140283 3.731095 5.855201 6.104228 11 12 13 14 15 11 C 0.000000 12 H 1.086846 0.000000 13 H 1.088507 1.849594 0.000000 14 C 6.019108 6.941771 6.227585 0.000000 15 H 6.227585 7.048860 6.611027 1.088507 0.000000 16 H 6.941771 7.906275 7.048860 1.086846 1.849594 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559400 0.178580 0.504350 2 1 0 -0.243603 -0.160676 1.501628 3 1 0 -0.668198 1.269577 0.562825 4 6 0 1.881123 0.445529 -0.149215 5 1 0 1.896493 1.536804 -0.116721 6 6 0 0.559400 -0.178580 -0.504350 7 1 0 0.243603 0.160676 -1.501628 8 1 0 0.668198 -1.269577 -0.562825 9 6 0 -1.881123 -0.445529 0.149215 10 1 0 -1.896493 -1.536804 0.116721 11 6 0 -2.998074 0.225147 -0.135176 12 1 0 -3.923401 -0.283813 -0.392010 13 1 0 -3.031268 1.313008 -0.117673 14 6 0 2.998074 -0.225147 0.135176 15 1 0 3.031268 -1.313008 0.117673 16 1 0 3.923401 0.283813 0.392010 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706361 1.3349196 1.3145438 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4886137181 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Computational Physical\react_antiDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000006 0.000055 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611702795 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014854 0.000015746 0.000035907 2 1 0.000008517 0.000003551 -0.000002374 3 1 -0.000001374 -0.000004094 -0.000008751 4 6 0.000020607 -0.000005997 0.000027300 5 1 -0.000008228 0.000002201 -0.000016257 6 6 -0.000014854 -0.000015746 -0.000035907 7 1 -0.000008517 -0.000003551 0.000002374 8 1 0.000001374 0.000004094 0.000008751 9 6 -0.000020607 0.000005997 -0.000027300 10 1 0.000008228 -0.000002201 0.000016257 11 6 0.000014489 -0.000014273 -0.000005774 12 1 -0.000009445 0.000006615 0.000009473 13 1 -0.000002818 0.000005128 0.000005246 14 6 -0.000014489 0.000014273 0.000005774 15 1 0.000002818 -0.000005128 -0.000005246 16 1 0.000009445 -0.000006615 -0.000009473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035907 RMS 0.000013257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015207 RMS 0.000006452 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.55D-07 DEPred=-7.51D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.01D-02 DXMaxT set to 3.36D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00231 0.00648 0.01705 0.01764 Eigenvalues --- 0.03142 0.03198 0.03198 0.03339 0.04029 Eigenvalues --- 0.04033 0.04856 0.05392 0.09217 0.09336 Eigenvalues --- 0.12841 0.12928 0.14630 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16096 0.21621 0.21944 Eigenvalues --- 0.22000 0.22054 0.27272 0.30147 0.31460 Eigenvalues --- 0.35054 0.35331 0.35416 0.35424 0.36369 Eigenvalues --- 0.36425 0.36649 0.36709 0.36806 0.37870 Eigenvalues --- 0.62905 0.68088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.65002757D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90429 0.19931 -0.13753 0.03002 0.00392 Iteration 1 RMS(Cart)= 0.00007928 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 1.08D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R2 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R3 2.92557 0.00000 0.00003 0.00000 0.00003 2.92560 R4 2.84250 0.00001 0.00005 0.00002 0.00007 2.84258 R5 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R6 2.84250 0.00001 0.00005 0.00002 0.00007 2.84258 R7 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R8 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R9 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R10 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R11 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R12 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R13 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R14 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R15 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 A1 1.86157 0.00000 0.00009 0.00000 0.00009 1.86166 A2 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A3 1.91605 0.00001 0.00001 0.00007 0.00008 1.91613 A4 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A5 1.91536 0.00000 0.00001 -0.00004 -0.00003 1.91533 A6 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A7 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A8 2.07662 0.00001 0.00008 0.00002 0.00009 2.07671 A9 2.18667 0.00000 -0.00003 0.00002 -0.00001 2.18666 A10 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A11 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A12 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A13 1.91605 0.00001 0.00001 0.00007 0.00008 1.91613 A14 1.91536 0.00000 0.00001 -0.00004 -0.00003 1.91533 A15 1.86157 0.00000 0.00009 0.00000 0.00009 1.86166 A16 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A17 2.18667 0.00000 -0.00003 0.00002 -0.00001 2.18666 A18 2.07662 0.00001 0.00008 0.00002 0.00009 2.07671 A19 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A20 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A21 2.03292 -0.00001 -0.00003 -0.00003 -0.00006 2.03287 A22 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A23 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A24 2.03292 -0.00001 -0.00003 -0.00003 -0.00006 2.03287 D1 -1.02004 0.00000 -0.00005 0.00008 0.00003 -1.02001 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.11810 0.00000 -0.00011 0.00002 -0.00009 1.11802 D4 1.00345 0.00001 0.00006 0.00006 0.00012 1.00356 D5 -1.11810 0.00000 0.00011 -0.00002 0.00009 -1.11802 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.02004 0.00000 0.00005 -0.00008 -0.00003 1.02001 D9 -1.00345 -0.00001 -0.00006 -0.00006 -0.00012 -1.00356 D10 -1.04672 0.00001 0.00031 -0.00002 0.00029 -1.04643 D11 2.10877 0.00000 0.00016 -0.00007 0.00009 2.10886 D12 -3.08739 0.00000 0.00020 -0.00004 0.00016 -3.08723 D13 0.06810 -0.00001 0.00004 -0.00009 -0.00005 0.06806 D14 1.05899 0.00000 0.00026 0.00001 0.00027 1.05925 D15 -2.06871 0.00000 0.00010 -0.00004 0.00006 -2.06864 D16 -1.05899 0.00000 -0.00026 -0.00001 -0.00027 -1.05925 D17 1.04672 -0.00001 -0.00031 0.00002 -0.00029 1.04643 D18 3.08739 0.00000 -0.00020 0.00004 -0.00016 3.08723 D19 2.06871 0.00000 -0.00010 0.00004 -0.00006 2.06864 D20 -2.10877 0.00000 -0.00016 0.00007 -0.00009 -2.10886 D21 -0.06810 0.00001 -0.00004 0.00009 0.00005 -0.06806 D22 3.13974 0.00001 0.00015 0.00010 0.00025 3.13999 D23 -0.00671 0.00000 -0.00001 0.00001 0.00000 -0.00671 D24 0.01246 0.00000 -0.00001 0.00005 0.00004 0.01251 D25 -3.13398 -0.00001 -0.00017 -0.00004 -0.00021 -3.13419 D26 3.13398 0.00001 0.00017 0.00004 0.00021 3.13419 D27 -0.01246 0.00000 0.00001 -0.00005 -0.00004 -0.01251 D28 0.00671 0.00000 0.00001 -0.00001 0.00000 0.00671 D29 -3.13974 -0.00001 -0.00015 -0.00010 -0.00025 -3.13999 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000219 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-1.588752D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0997 -DE/DX = 0.0 ! ! R2 R(1,3) 1.098 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5481 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5042 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R6 R(4,6) 1.5042 -DE/DX = 0.0 ! ! R7 R(4,14) 1.3335 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0997 -DE/DX = 0.0 ! ! R9 R(6,8) 1.098 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0919 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3335 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0868 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0885 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.6601 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.1899 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.7814 -DE/DX = 0.0 ! ! A4 A(3,1,6) 109.6058 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.7419 -DE/DX = 0.0 ! ! A6 A(6,1,9) 112.672 -DE/DX = 0.0 ! ! A7 A(5,4,6) 115.7271 -DE/DX = 0.0 ! ! A8 A(5,4,14) 118.9815 -DE/DX = 0.0 ! ! A9 A(6,4,14) 125.2867 -DE/DX = 0.0 ! ! A10 A(1,6,4) 112.672 -DE/DX = 0.0 ! ! A11 A(1,6,7) 108.1899 -DE/DX = 0.0 ! ! A12 A(1,6,8) 109.6058 -DE/DX = 0.0 ! ! A13 A(4,6,7) 109.7814 -DE/DX = 0.0 ! ! A14 A(4,6,8) 109.7419 -DE/DX = 0.0 ! ! A15 A(7,6,8) 106.6601 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.7271 -DE/DX = 0.0 ! ! A17 A(1,9,11) 125.2867 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.9815 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8701 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.6516 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.4778 -DE/DX = 0.0 ! ! A22 A(4,14,15) 121.6516 -DE/DX = 0.0 ! ! A23 A(4,14,16) 121.8701 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4778 -DE/DX = 0.0 ! ! D1 D(2,1,6,4) -58.4441 -DE/DX = 0.0 ! ! D2 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,6,8) 64.0626 -DE/DX = 0.0 ! ! D4 D(3,1,6,4) 57.4933 -DE/DX = 0.0 ! ! D5 D(3,1,6,7) -64.0626 -DE/DX = 0.0 ! ! D6 D(3,1,6,8) 180.0 -DE/DX = 0.0 ! ! D7 D(9,1,6,4) 180.0 -DE/DX = 0.0 ! ! D8 D(9,1,6,7) 58.4441 -DE/DX = 0.0 ! ! D9 D(9,1,6,8) -57.4933 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -59.9729 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) 120.8236 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -176.8944 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) 3.9021 -DE/DX = 0.0 ! ! D14 D(6,1,9,10) 60.6754 -DE/DX = 0.0 ! ! D15 D(6,1,9,11) -118.5281 -DE/DX = 0.0 ! ! D16 D(5,4,6,1) -60.6754 -DE/DX = 0.0 ! ! D17 D(5,4,6,7) 59.9729 -DE/DX = 0.0 ! ! D18 D(5,4,6,8) 176.8944 -DE/DX = 0.0 ! ! D19 D(14,4,6,1) 118.5281 -DE/DX = 0.0 ! ! D20 D(14,4,6,7) -120.8236 -DE/DX = 0.0 ! ! D21 D(14,4,6,8) -3.9021 -DE/DX = 0.0 ! ! D22 D(5,4,14,15) 179.8938 -DE/DX = 0.0 ! ! D23 D(5,4,14,16) -0.3843 -DE/DX = 0.0 ! ! D24 D(6,4,14,15) 0.714 -DE/DX = 0.0 ! ! D25 D(6,4,14,16) -179.564 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) 179.564 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) -0.714 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 0.3843 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -179.8938 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559400 0.178580 0.504350 2 1 0 -0.243603 -0.160676 1.501628 3 1 0 -0.668198 1.269577 0.562825 4 6 0 1.881123 0.445529 -0.149215 5 1 0 1.896493 1.536804 -0.116721 6 6 0 0.559400 -0.178580 -0.504350 7 1 0 0.243603 0.160676 -1.501628 8 1 0 0.668198 -1.269577 -0.562825 9 6 0 -1.881123 -0.445529 0.149215 10 1 0 -1.896493 -1.536804 0.116721 11 6 0 -2.998074 0.225147 -0.135176 12 1 0 -3.923401 -0.283813 -0.392010 13 1 0 -3.031268 1.313008 -0.117673 14 6 0 2.998074 -0.225147 0.135176 15 1 0 3.031268 -1.313008 0.117673 16 1 0 3.923401 0.283813 0.392010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099721 0.000000 3 H 1.097967 1.762741 0.000000 4 C 2.540582 2.758120 2.772200 0.000000 5 H 2.874355 3.174981 2.666615 1.091866 0.000000 6 C 1.548145 2.160806 2.177847 1.504189 2.209212 7 H 2.160806 3.059442 2.514560 2.142810 2.558075 8 H 2.177847 2.514560 3.082263 2.140992 3.095721 9 C 1.504189 2.142810 2.140992 3.877826 4.274430 10 H 2.209212 2.558075 3.095721 4.274430 4.887567 11 C 2.521566 3.227244 2.646953 4.884192 5.067305 12 H 3.511947 4.140283 3.731095 5.855201 6.104228 13 H 2.789977 3.544708 2.459484 4.988496 4.932840 14 C 3.599293 3.518497 3.982291 1.333517 2.093181 15 H 3.907332 3.737376 4.533647 2.118140 3.076374 16 H 4.485443 4.335060 4.699329 2.118957 2.436626 6 7 8 9 10 6 C 0.000000 7 H 1.099721 0.000000 8 H 1.097967 1.762741 0.000000 9 C 2.540582 2.758120 2.772200 0.000000 10 H 2.874355 3.174981 2.666615 1.091866 0.000000 11 C 3.599293 3.518497 3.982291 1.333517 2.093181 12 H 4.485443 4.335060 4.699329 2.118957 2.436626 13 H 3.907332 3.737376 4.533647 2.118140 3.076374 14 C 2.521566 3.227244 2.646953 4.884192 5.067305 15 H 2.789977 3.544708 2.459484 4.988496 4.932840 16 H 3.511947 4.140283 3.731095 5.855201 6.104228 11 12 13 14 15 11 C 0.000000 12 H 1.086846 0.000000 13 H 1.088507 1.849594 0.000000 14 C 6.019108 6.941771 6.227585 0.000000 15 H 6.227585 7.048860 6.611027 1.088507 0.000000 16 H 6.941771 7.906275 7.048860 1.086846 1.849594 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559400 0.178580 0.504350 2 1 0 -0.243603 -0.160676 1.501628 3 1 0 -0.668198 1.269577 0.562825 4 6 0 1.881123 0.445529 -0.149215 5 1 0 1.896493 1.536804 -0.116721 6 6 0 0.559400 -0.178580 -0.504350 7 1 0 0.243603 0.160676 -1.501628 8 1 0 0.668198 -1.269577 -0.562825 9 6 0 -1.881123 -0.445529 0.149215 10 1 0 -1.896493 -1.536804 0.116721 11 6 0 -2.998074 0.225147 -0.135176 12 1 0 -3.923401 -0.283813 -0.392010 13 1 0 -3.031268 1.313008 -0.117673 14 6 0 2.998074 -0.225147 0.135176 15 1 0 3.031268 -1.313008 0.117673 16 1 0 3.923401 0.283813 0.392010 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706361 1.3349196 1.3145438 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63051 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47486 -0.45811 -0.43915 Alpha occ. eigenvalues -- -0.40099 -0.39954 -0.38019 -0.35063 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18783 0.18829 Alpha virt. eigenvalues -- 0.19137 0.20590 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37743 0.48796 0.51644 0.53033 Alpha virt. eigenvalues -- 0.53182 0.54847 0.58045 0.60564 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66974 0.67848 0.68782 0.70381 Alpha virt. eigenvalues -- 0.74650 0.76293 0.79363 0.83500 0.84899 Alpha virt. eigenvalues -- 0.86693 0.87554 0.90041 0.90130 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95921 0.96569 0.99380 1.10446 Alpha virt. eigenvalues -- 1.17509 1.18920 1.30465 1.30975 1.33681 Alpha virt. eigenvalues -- 1.37829 1.47345 1.48764 1.60917 1.62160 Alpha virt. eigenvalues -- 1.67723 1.71127 1.75443 1.85539 1.90204 Alpha virt. eigenvalues -- 1.91171 1.94119 1.98940 1.99924 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13630 2.20150 2.23359 2.25374 Alpha virt. eigenvalues -- 2.34895 2.35735 2.41820 2.46366 2.51928 Alpha virt. eigenvalues -- 2.59881 2.61735 2.78447 2.78811 2.85132 Alpha virt. eigenvalues -- 2.93619 4.10563 4.12836 4.18607 4.32167 Alpha virt. eigenvalues -- 4.39387 4.51475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054573 0.363102 0.367797 -0.041045 -0.002103 0.351923 2 H 0.363102 0.596267 -0.035492 0.000499 -0.000168 -0.043998 3 H 0.367797 -0.035492 0.597700 -0.002063 0.004040 -0.038447 4 C -0.041045 0.000499 -0.002063 4.770363 0.367102 0.388354 5 H -0.002103 -0.000168 0.004040 0.367102 0.610139 -0.056889 6 C 0.351923 -0.043998 -0.038447 0.388354 -0.056889 5.054573 7 H -0.043998 0.006300 -0.004591 -0.032383 -0.001959 0.363102 8 H -0.038447 -0.004591 0.005352 -0.037936 0.005400 0.367797 9 C 0.388354 -0.032383 -0.037936 0.003961 0.000030 -0.041045 10 H -0.056889 -0.001959 0.005400 0.000030 0.000006 -0.002103 11 C -0.032351 0.000825 -0.006777 -0.000045 0.000000 -0.001603 12 H 0.004904 -0.000207 0.000054 0.000002 0.000000 -0.000103 13 H -0.012410 0.000154 0.007090 -0.000008 0.000000 0.000191 14 C -0.001603 0.001655 0.000082 0.684998 -0.047490 -0.032351 15 H 0.000191 0.000066 0.000020 -0.035273 0.006120 -0.012410 16 H -0.000103 -0.000051 0.000005 -0.024702 -0.008201 0.004904 7 8 9 10 11 12 1 C -0.043998 -0.038447 0.388354 -0.056889 -0.032351 0.004904 2 H 0.006300 -0.004591 -0.032383 -0.001959 0.000825 -0.000207 3 H -0.004591 0.005352 -0.037936 0.005400 -0.006777 0.000054 4 C -0.032383 -0.037936 0.003961 0.000030 -0.000045 0.000002 5 H -0.001959 0.005400 0.000030 0.000006 0.000000 0.000000 6 C 0.363102 0.367797 -0.041045 -0.002103 -0.001603 -0.000103 7 H 0.596267 -0.035492 0.000499 -0.000168 0.001655 -0.000051 8 H -0.035492 0.597700 -0.002063 0.004040 0.000082 0.000005 9 C 0.000499 -0.002063 4.770363 0.367102 0.684998 -0.024702 10 H -0.000168 0.004040 0.367102 0.610139 -0.047490 -0.008201 11 C 0.001655 0.000082 0.684998 -0.047490 5.007037 0.365378 12 H -0.000051 0.000005 -0.024702 -0.008201 0.365378 0.568443 13 H 0.000066 0.000020 -0.035273 0.006120 0.368722 -0.043775 14 C 0.000825 -0.006777 -0.000045 0.000000 -0.000001 0.000000 15 H 0.000154 0.007090 -0.000008 0.000000 0.000000 0.000000 16 H -0.000207 0.000054 0.000002 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.012410 -0.001603 0.000191 -0.000103 2 H 0.000154 0.001655 0.000066 -0.000051 3 H 0.007090 0.000082 0.000020 0.000005 4 C -0.000008 0.684998 -0.035273 -0.024702 5 H 0.000000 -0.047490 0.006120 -0.008201 6 C 0.000191 -0.032351 -0.012410 0.004904 7 H 0.000066 0.000825 0.000154 -0.000207 8 H 0.000020 -0.006777 0.007090 0.000054 9 C -0.035273 -0.000045 -0.000008 0.000002 10 H 0.006120 0.000000 0.000000 0.000000 11 C 0.368722 -0.000001 0.000000 0.000000 12 H -0.043775 0.000000 0.000000 0.000000 13 H 0.574895 0.000000 0.000000 0.000000 14 C 0.000000 5.007037 0.368722 0.365378 15 H 0.000000 0.368722 0.574895 -0.043775 16 H 0.000000 0.365378 -0.043775 0.568443 Mulliken charges: 1 1 C -0.301896 2 H 0.149982 3 H 0.137767 4 C -0.041853 5 H 0.123974 6 C -0.301896 7 H 0.149982 8 H 0.137767 9 C -0.041853 10 H 0.123974 11 C -0.340432 12 H 0.138252 13 H 0.134207 14 C -0.340432 15 H 0.134207 16 H 0.138252 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014148 4 C 0.082121 6 C -0.014148 9 C 0.082121 11 C -0.067973 14 C -0.067973 Electronic spatial extent (au): = 926.1820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3818 YY= -35.7636 ZZ= -40.5728 XY= 0.0858 XZ= 1.1518 YZ= -0.1042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1424 YY= 2.4758 ZZ= -2.3334 XY= 0.0858 XZ= 1.1518 YZ= -0.1042 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.2672 YYYY= -100.1729 ZZZZ= -84.2133 XXXY= 8.1881 XXXZ= 27.9267 YYYX= 0.5153 YYYZ= -0.9528 ZZZX= -0.2340 ZZZY= -2.0403 XXYY= -187.2619 XXZZ= -215.7664 YYZZ= -33.3414 XXYZ= 1.7319 YYXZ= 0.3405 ZZXY= 0.8851 N-N= 2.114886137181D+02 E-N=-9.649438911846D+02 KE= 2.322230967470D+02 Symmetry AG KE= 1.176805842163D+02 Symmetry AU KE= 1.145425125307D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP80|FOpt|RB3LYP|6-31G(d)|C6H10|LT611|25-N ov-2013|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required ||0,1|C,-0.5593998547,0.1785798629,0.5043500235|H,-0.2436026929,-0.160 6757101,1.5016284918|H,-0.6681983052,1.269577024,0.5628246448|C,1.8811 225578,0.4455294703,-0.1492152867|H,1.896493413,1.5368039705,-0.116721 0907|C,0.5593998564,-0.178579862,-0.5043500222|H,0.2436026946,0.160675 711,-1.5016284904|H,0.668198307,-1.2695770231,-0.5628246435|C,-1.88112 2556,-0.4455294694,0.149215288|H,-1.8964934113,-1.5368039696,0.1167210 92|C,-2.9980743682,0.2251474924,-0.1351758059|H,-3.9234008417,-0.28381 28556,-0.3920098613|H,-3.0312676837,1.3130076266,-0.117672782|C,2.9980 743699,-0.2251474915,0.1351758072|H,3.0312676855,-1.3130076257,0.11767 27833|H,3.9234008434,0.2838128564,0.3920098626||Version=EM64W-G09RevD. 01|State=1-AG|HF=-234.6117028|RMSD=7.835e-009|RMSF=1.326e-005|Dipole=0 .,0.,0.|Quadrupole=-0.1058629,1.8406911,-1.7348283,0.063808,0.8563354, -0.0774467|PG=CI [X(C6H10)]||@ WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978 Job cpu time: 0 days 0 hours 2 minutes 19.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 25 15:17:14 2013.