Entering Link 1 = C:\G09W\l1.exe PID= 4804. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Nov-2012 ****************************************** %chk=H:\Labs\3rdyearlab\Reac_app_opt_631g.chk ----------------------------------- # opt b3lyp/6-31g 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=6,11=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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- Reac_app_opt_631g ----------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.95624 -0.21895 0.14653 C -1.8702 0.45418 -0.16909 C -0.54387 -0.16975 -0.5274 C 0.54387 0.16975 0.5274 C 1.8702 -0.45418 0.16909 C 2.95624 0.21895 -0.14653 H -3.87296 0.27455 0.40775 H -2.97488 -1.29341 0.15382 H -1.89026 1.53091 -0.16535 H -0.64951 -1.24674 -0.60256 H -0.21005 0.19759 -1.49283 H 0.64951 1.24674 0.60256 H 0.21005 -0.19759 1.49283 H 1.89026 -1.53091 0.16535 H 3.87296 -0.27455 -0.40775 H 2.97488 1.29341 -0.15382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 estimate D2E/DX2 ! ! R2 R(1,7) 1.0734 estimate D2E/DX2 ! ! R3 R(1,8) 1.0746 estimate D2E/DX2 ! ! R4 R(2,3) 1.5089 estimate D2E/DX2 ! ! R5 R(2,9) 1.0769 estimate D2E/DX2 ! ! R6 R(3,4) 1.5528 estimate D2E/DX2 ! ! R7 R(3,10) 1.0848 estimate D2E/DX2 ! ! R8 R(3,11) 1.0856 estimate D2E/DX2 ! ! R9 R(4,5) 1.5089 estimate D2E/DX2 ! ! R10 R(4,12) 1.0848 estimate D2E/DX2 ! ! R11 R(4,13) 1.0856 estimate D2E/DX2 ! ! R12 R(5,6) 1.3161 estimate D2E/DX2 ! ! R13 R(5,14) 1.0769 estimate D2E/DX2 ! ! R14 R(6,15) 1.0734 estimate D2E/DX2 ! ! R15 R(6,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,7) 121.8675 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.8227 estimate D2E/DX2 ! ! A3 A(7,1,8) 116.3095 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.8058 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.6797 estimate D2E/DX2 ! ! A6 A(3,2,9) 115.5065 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.3488 estimate D2E/DX2 ! ! A8 A(2,3,10) 109.9612 estimate D2E/DX2 ! ! A9 A(2,3,11) 109.9726 estimate D2E/DX2 ! ! A10 A(4,3,10) 109.4122 estimate D2E/DX2 ! ! A11 A(4,3,11) 108.3445 estimate D2E/DX2 ! ! A12 A(10,3,11) 107.715 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.3488 estimate D2E/DX2 ! ! A14 A(3,4,12) 109.4122 estimate D2E/DX2 ! ! A15 A(3,4,13) 108.3445 estimate D2E/DX2 ! ! A16 A(5,4,12) 109.9612 estimate D2E/DX2 ! ! A17 A(5,4,13) 109.9726 estimate D2E/DX2 ! ! A18 A(12,4,13) 107.715 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.8058 estimate D2E/DX2 ! ! A20 A(4,5,14) 115.5065 estimate D2E/DX2 ! ! A21 A(6,5,14) 119.6797 estimate D2E/DX2 ! ! A22 A(5,6,15) 121.8675 estimate D2E/DX2 ! ! A23 A(5,6,16) 121.8227 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.3095 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 179.1081 estimate D2E/DX2 ! ! D2 D(7,1,2,9) 0.1899 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -1.0921 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 179.9897 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -114.6688 estimate D2E/DX2 ! ! D6 D(1,2,3,10) 6.7722 estimate D2E/DX2 ! ! D7 D(1,2,3,11) 125.2258 estimate D2E/DX2 ! ! D8 D(9,2,3,4) 64.2899 estimate D2E/DX2 ! ! D9 D(9,2,3,10) -174.2691 estimate D2E/DX2 ! ! D10 D(9,2,3,11) -55.8156 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,12) -58.2398 estimate D2E/DX2 ! ! D13 D(2,3,4,13) 58.9374 estimate D2E/DX2 ! ! D14 D(10,3,4,5) 58.2398 estimate D2E/DX2 ! ! D15 D(10,3,4,12) -180.0 estimate D2E/DX2 ! ! D16 D(10,3,4,13) -62.8228 estimate D2E/DX2 ! ! D17 D(11,3,4,5) -58.9374 estimate D2E/DX2 ! ! D18 D(11,3,4,12) 62.8228 estimate D2E/DX2 ! ! D19 D(11,3,4,13) -180.0 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 114.6688 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -64.2899 estimate D2E/DX2 ! ! D22 D(12,4,5,6) -6.7722 estimate D2E/DX2 ! ! D23 D(12,4,5,14) 174.2691 estimate D2E/DX2 ! ! D24 D(13,4,5,6) -125.2258 estimate D2E/DX2 ! ! D25 D(13,4,5,14) 55.8156 estimate D2E/DX2 ! ! D26 D(4,5,6,15) -179.1081 estimate D2E/DX2 ! ! D27 D(4,5,6,16) 1.0921 estimate D2E/DX2 ! ! D28 D(14,5,6,15) -0.1899 estimate D2E/DX2 ! ! D29 D(14,5,6,16) -179.9897 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956243 -0.218950 0.146530 2 6 0 -1.870201 0.454176 -0.169086 3 6 0 -0.543872 -0.169748 -0.527397 4 6 0 0.543872 0.169748 0.527397 5 6 0 1.870201 -0.454176 0.169086 6 6 0 2.956243 0.218950 -0.146530 7 1 0 -3.872959 0.274552 0.407748 8 1 0 -2.974881 -1.293409 0.153823 9 1 0 -1.890260 1.530907 -0.165355 10 1 0 -0.649510 -1.246741 -0.602561 11 1 0 -0.210047 0.197588 -1.492832 12 1 0 0.649510 1.246741 0.602561 13 1 0 0.210047 -0.197588 1.492832 14 1 0 1.890260 -1.530907 0.165355 15 1 0 3.872959 -0.274552 -0.407748 16 1 0 2.974881 1.293409 -0.153823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316131 0.000000 3 C 2.505221 1.508912 0.000000 4 C 3.542168 2.528584 1.552751 0.000000 5 C 4.832225 3.863944 2.528584 1.508912 0.000000 6 C 5.935919 4.832225 3.542168 2.505221 1.316131 7 H 1.073381 2.091900 3.486361 4.419694 5.794125 8 H 1.074646 2.092521 2.763418 3.829101 4.917252 9 H 2.072581 1.076924 2.199104 2.873614 4.265380 10 H 2.634105 2.138014 1.084770 2.169656 2.751825 11 H 3.225307 2.138749 1.085559 2.156501 2.741204 12 H 3.918887 2.751825 2.169656 1.084770 2.138014 13 H 3.440695 2.741204 2.156501 1.085559 2.138749 14 H 5.020974 4.265380 2.873614 2.199104 1.076924 15 H 6.851884 5.794125 4.419694 3.486361 2.091900 16 H 6.128269 4.917252 3.829101 2.763418 2.092521 6 7 8 9 10 6 C 0.000000 7 H 6.851884 0.000000 8 H 6.128269 1.824698 0.000000 9 H 5.020974 2.416189 3.042210 0.000000 10 H 3.918887 3.704818 2.445740 3.073424 0.000000 11 H 3.440695 4.127354 3.546668 2.522508 1.752655 12 H 2.634105 4.629885 4.448589 2.668497 3.058959 13 H 3.225307 4.251031 3.624574 3.185682 2.496043 14 H 2.072581 6.044264 4.870948 4.876105 2.668497 15 H 1.073381 7.808059 6.945959 6.044264 4.629885 16 H 1.074646 6.945959 6.495071 4.870948 4.448589 11 12 13 14 15 11 H 0.000000 12 H 2.496043 0.000000 13 H 3.040860 1.752655 0.000000 14 H 3.185682 3.073424 2.522508 0.000000 15 H 4.251031 3.704818 4.127354 2.416189 0.000000 16 H 3.624574 2.445740 3.546668 3.042210 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956243 -0.218950 0.146530 2 6 0 -1.870201 0.454176 -0.169086 3 6 0 -0.543872 -0.169748 -0.527397 4 6 0 0.543872 0.169748 0.527397 5 6 0 1.870201 -0.454176 0.169086 6 6 0 2.956243 0.218950 -0.146530 7 1 0 -3.872959 0.274552 0.407748 8 1 0 -2.974881 -1.293409 0.153823 9 1 0 -1.890260 1.530907 -0.165355 10 1 0 -0.649510 -1.246741 -0.602561 11 1 0 -0.210047 0.197588 -1.492832 12 1 0 0.649510 1.246741 0.602561 13 1 0 0.210047 -0.197588 1.492832 14 1 0 1.890260 -1.530907 0.165355 15 1 0 3.872959 -0.274552 -0.407748 16 1 0 2.974881 1.293409 -0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053244 1.3639167 1.3466841 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0976929871 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (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) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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. Keep R1 ints in memory in canonical form, NReq=4914858. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557103709 A.U. after 13 cycles Convg = 0.2374D-08 -V/T = 2.0046 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (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) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.17992 -10.17989 -10.17860 -10.17849 -10.16620 Alpha occ. eigenvalues -- -10.16620 -0.81462 -0.77661 -0.71655 -0.63460 Alpha occ. eigenvalues -- -0.56063 -0.55133 -0.48198 -0.46365 -0.44485 Alpha occ. eigenvalues -- -0.40527 -0.40445 -0.38295 -0.35184 -0.34129 Alpha occ. eigenvalues -- -0.32686 -0.26401 -0.24941 Alpha virt. eigenvalues -- 0.02320 0.03305 0.11040 0.11725 0.13204 Alpha virt. eigenvalues -- 0.15038 0.15613 0.16252 0.19148 0.19227 Alpha virt. eigenvalues -- 0.19727 0.20878 0.24118 0.29807 0.31772 Alpha virt. eigenvalues -- 0.37881 0.38373 0.50823 0.52695 0.54484 Alpha virt. eigenvalues -- 0.55121 0.57350 0.59560 0.62663 0.62793 Alpha virt. eigenvalues -- 0.66327 0.67512 0.70956 0.71517 0.73281 Alpha virt. eigenvalues -- 0.77173 0.80027 0.82140 0.86079 0.88069 Alpha virt. eigenvalues -- 0.91131 0.91507 0.95375 0.96585 0.97881 Alpha virt. eigenvalues -- 0.98277 1.00362 1.01667 1.03994 1.15607 Alpha virt. eigenvalues -- 1.23487 1.24691 1.37366 1.39248 1.43268 Alpha virt. eigenvalues -- 1.62234 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.985712 0.660015 -0.039161 -0.002062 -0.000057 -0.000001 2 C 0.660015 4.843990 0.350114 -0.046914 0.005392 -0.000057 3 C -0.039161 0.350114 5.131040 0.309622 -0.046914 -0.002062 4 C -0.002062 -0.046914 0.309622 5.131040 0.350114 -0.039161 5 C -0.000057 0.005392 -0.046914 0.350114 4.843990 0.660015 6 C -0.000001 -0.000057 -0.002062 -0.039161 0.660015 4.985712 7 H 0.367117 -0.026520 0.005277 -0.000118 0.000003 0.000000 8 H 0.377152 -0.040950 -0.012801 0.000237 -0.000009 0.000000 9 H -0.047342 0.372551 -0.054053 -0.001977 0.000041 0.000002 10 H -0.005621 -0.044647 0.376181 -0.042005 -0.001759 0.000081 11 H 0.001564 -0.035317 0.367685 -0.046208 0.000395 0.002112 12 H 0.000081 -0.001759 -0.042005 0.376181 -0.044647 -0.005621 13 H 0.002112 0.000395 -0.046208 0.367685 -0.035317 0.001564 14 H 0.000002 0.000041 -0.001977 -0.054053 0.372551 -0.047342 15 H 0.000000 0.000003 -0.000118 0.005277 -0.026520 0.367117 16 H 0.000000 -0.000009 0.000237 -0.012801 -0.040950 0.377152 7 8 9 10 11 12 1 C 0.367117 0.377152 -0.047342 -0.005621 0.001564 0.000081 2 C -0.026520 -0.040950 0.372551 -0.044647 -0.035317 -0.001759 3 C 0.005277 -0.012801 -0.054053 0.376181 0.367685 -0.042005 4 C -0.000118 0.000237 -0.001977 -0.042005 -0.046208 0.376181 5 C 0.000003 -0.000009 0.000041 -0.001759 0.000395 -0.044647 6 C 0.000000 0.000000 0.000002 0.000081 0.002112 -0.005621 7 H 0.584154 -0.043009 -0.008333 0.000116 -0.000234 0.000009 8 H -0.043009 0.586812 0.006136 0.006373 0.000213 0.000021 9 H -0.008333 0.006136 0.610765 0.005201 -0.002631 0.003855 10 H 0.000116 0.006373 0.005201 0.608181 -0.037032 0.005579 11 H -0.000234 0.000213 -0.002631 -0.037032 0.605486 -0.005064 12 H 0.000009 0.000021 0.003855 0.005579 -0.005064 0.608181 13 H -0.000073 0.000114 -0.000254 -0.005064 0.006436 -0.037032 14 H 0.000000 -0.000001 0.000004 0.003855 -0.000254 0.005201 15 H 0.000000 0.000000 0.000000 0.000009 -0.000073 0.000116 16 H 0.000000 0.000000 -0.000001 0.000021 0.000114 0.006373 13 14 15 16 1 C 0.002112 0.000002 0.000000 0.000000 2 C 0.000395 0.000041 0.000003 -0.000009 3 C -0.046208 -0.001977 -0.000118 0.000237 4 C 0.367685 -0.054053 0.005277 -0.012801 5 C -0.035317 0.372551 -0.026520 -0.040950 6 C 0.001564 -0.047342 0.367117 0.377152 7 H -0.000073 0.000000 0.000000 0.000000 8 H 0.000114 -0.000001 0.000000 0.000000 9 H -0.000254 0.000004 0.000000 -0.000001 10 H -0.005064 0.003855 0.000009 0.000021 11 H 0.006436 -0.000254 -0.000073 0.000114 12 H -0.037032 0.005201 0.000116 0.006373 13 H 0.605486 -0.002631 -0.000234 0.000213 14 H -0.002631 0.610765 -0.008333 0.006136 15 H -0.000234 -0.008333 0.584154 -0.043009 16 H 0.000213 0.006136 -0.043009 0.586812 Mulliken atomic charges: 1 1 C -0.299512 2 C -0.036326 3 C -0.294856 4 C -0.294856 5 C -0.036326 6 C -0.299512 7 H 0.121610 8 H 0.119711 9 H 0.116036 10 H 0.130529 11 H 0.142808 12 H 0.130529 13 H 0.142808 14 H 0.116036 15 H 0.121610 16 H 0.119711 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.058191 2 C 0.079710 3 C -0.021520 4 C -0.021520 5 C 0.079710 6 C -0.058191 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.6223 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= -38.6567 YY= -35.8314 ZZ= -40.5263 XY= -0.1816 XZ= -1.1943 YZ= -0.2258 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3185 YY= 2.5067 ZZ= -2.1882 XY= -0.1816 XZ= -1.1943 YZ= -0.2258 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= -1020.4522 YYYY= -99.1421 ZZZZ= -86.6869 XXXY= -6.2221 XXXZ= -27.8845 YYYX= 0.8870 YYYZ= -0.2679 ZZZX= 0.0802 ZZZY= -1.0337 XXYY= -183.2507 XXZZ= -210.5502 YYZZ= -33.2329 XXYZ= 1.0770 YYXZ= -0.3241 ZZXY= -0.1043 N-N= 2.130976929871D+02 E-N=-9.692043979469D+02 KE= 2.334763735962D+02 Symmetry AG KE= 1.183180213628D+02 Symmetry AU KE= 1.151583522334D+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 -0.015616930 -0.007938768 0.004397016 2 6 0.021752194 0.002471615 -0.007978102 3 6 -0.004755301 0.008001273 0.010254446 4 6 0.004755301 -0.008001273 -0.010254446 5 6 -0.021752194 -0.002471615 0.007978102 6 6 0.015616930 0.007938768 -0.004397016 7 1 -0.008310628 0.003603485 0.002452603 8 1 -0.000582046 -0.009456938 0.000102272 9 1 0.000153979 0.010191223 0.000099033 10 1 -0.000840070 -0.008521906 -0.001336181 11 1 0.003135741 0.002152949 -0.008090727 12 1 0.000840070 0.008521906 0.001336181 13 1 -0.003135741 -0.002152949 0.008090727 14 1 -0.000153979 -0.010191223 -0.000099033 15 1 0.008310628 -0.003603485 -0.002452603 16 1 0.000582046 0.009456938 -0.000102272 ------------------------------------------------------------------- Cartesian Forces: Max 0.021752194 RMS 0.007899727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028947304 RMS 0.006196597 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=-5.37321719D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03011557 RMS(Int)= 0.00009905 Iteration 2 RMS(Cart)= 0.00009693 RMS(Int)= 0.00001790 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001790 ClnCor: largest displacement from symmetrization is 2.44D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48713 0.02895 0.00000 0.04563 0.04563 2.53276 R2 2.02840 0.00935 0.00000 0.02504 0.02504 2.05344 R3 2.03079 0.00947 0.00000 0.02545 0.02545 2.05624 R4 2.85143 0.00161 0.00000 0.00502 0.00502 2.85645 R5 2.03509 0.01019 0.00000 0.02760 0.02760 2.06270 R6 2.93427 0.00349 0.00000 0.01249 0.01249 2.94676 R7 2.04992 0.00863 0.00000 0.02401 0.02401 2.07393 R8 2.05141 0.00889 0.00000 0.02478 0.02478 2.07619 R9 2.85143 0.00161 0.00000 0.00502 0.00502 2.85645 R10 2.04992 0.00863 0.00000 0.02401 0.02401 2.07393 R11 2.05141 0.00889 0.00000 0.02478 0.02478 2.07619 R12 2.48713 0.02895 0.00000 0.04563 0.04563 2.53276 R13 2.03509 0.01019 0.00000 0.02760 0.02760 2.06270 R14 2.02840 0.00935 0.00000 0.02504 0.02504 2.05344 R15 2.03079 0.00947 0.00000 0.02545 0.02545 2.05624 A1 2.12699 0.00078 0.00000 0.00472 0.00472 2.13171 A2 2.12621 0.00003 0.00000 0.00017 0.00017 2.12638 A3 2.02998 -0.00081 0.00000 -0.00490 -0.00490 2.02509 A4 2.17827 0.00167 0.00000 0.00742 0.00742 2.18569 A5 2.08880 -0.00052 0.00000 -0.00178 -0.00178 2.08702 A6 2.01597 -0.00116 0.00000 -0.00565 -0.00565 2.01031 A7 1.94340 0.00348 0.00000 0.01837 0.01833 1.96174 A8 1.91918 -0.00122 0.00000 -0.00390 -0.00395 1.91523 A9 1.91938 -0.00055 0.00000 0.00069 0.00069 1.92007 A10 1.90960 -0.00053 0.00000 -0.00002 -0.00005 1.90955 A11 1.89097 -0.00128 0.00000 -0.00608 -0.00612 1.88484 A12 1.87998 -0.00001 0.00000 -0.01002 -0.01005 1.86993 A13 1.94340 0.00348 0.00000 0.01837 0.01833 1.96174 A14 1.90960 -0.00053 0.00000 -0.00002 -0.00005 1.90955 A15 1.89097 -0.00128 0.00000 -0.00608 -0.00612 1.88484 A16 1.91918 -0.00122 0.00000 -0.00390 -0.00395 1.91523 A17 1.91938 -0.00055 0.00000 0.00069 0.00069 1.92007 A18 1.87998 -0.00001 0.00000 -0.01002 -0.01005 1.86993 A19 2.17827 0.00167 0.00000 0.00742 0.00742 2.18569 A20 2.01597 -0.00116 0.00000 -0.00565 -0.00565 2.01031 A21 2.08880 -0.00052 0.00000 -0.00178 -0.00178 2.08702 A22 2.12699 0.00078 0.00000 0.00472 0.00472 2.13171 A23 2.12621 0.00003 0.00000 0.00017 0.00017 2.12638 A24 2.02998 -0.00081 0.00000 -0.00490 -0.00490 2.02509 D1 3.12603 -0.00009 0.00000 -0.00259 -0.00259 3.12344 D2 0.00331 -0.00006 0.00000 -0.00130 -0.00129 0.00202 D3 -0.01906 -0.00008 0.00000 -0.00242 -0.00242 -0.02148 D4 3.14141 -0.00005 0.00000 -0.00113 -0.00113 3.14029 D5 -2.00135 -0.00028 0.00000 -0.01100 -0.01098 -2.01233 D6 0.11820 0.00053 0.00000 -0.00147 -0.00147 0.11673 D7 2.18560 -0.00057 0.00000 -0.01572 -0.01574 2.16986 D8 1.12207 -0.00031 0.00000 -0.01222 -0.01220 1.10987 D9 -3.04157 0.00051 0.00000 -0.00268 -0.00269 -3.04426 D10 -0.97417 -0.00059 0.00000 -0.01694 -0.01695 -0.99112 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.01648 0.00039 0.00000 0.00714 0.00716 -1.00931 D13 1.02865 -0.00065 0.00000 -0.00831 -0.00828 1.02038 D14 1.01648 -0.00039 0.00000 -0.00714 -0.00716 1.00931 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.09646 -0.00103 0.00000 -0.01544 -0.01544 -1.11190 D17 -1.02865 0.00065 0.00000 0.00831 0.00828 -1.02038 D18 1.09646 0.00103 0.00000 0.01544 0.01544 1.11190 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.00135 0.00028 0.00000 0.01100 0.01098 2.01233 D21 -1.12207 0.00031 0.00000 0.01222 0.01220 -1.10987 D22 -0.11820 -0.00053 0.00000 0.00147 0.00147 -0.11673 D23 3.04157 -0.00051 0.00000 0.00268 0.00269 3.04426 D24 -2.18560 0.00057 0.00000 0.01572 0.01574 -2.16986 D25 0.97417 0.00059 0.00000 0.01694 0.01695 0.99112 D26 -3.12603 0.00009 0.00000 0.00259 0.00259 -3.12344 D27 0.01906 0.00008 0.00000 0.00242 0.00242 0.02148 D28 -0.00331 0.00006 0.00000 0.00130 0.00129 -0.00202 D29 -3.14141 0.00005 0.00000 0.00113 0.00113 -3.14029 Item Value Threshold Converged? Maximum Force 0.028947 0.000450 NO RMS Force 0.006197 0.000300 NO Maximum Displacement 0.100022 0.001800 NO RMS Displacement 0.030105 0.001200 NO Predicted change in Energy=-2.725554D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997760 -0.225021 0.146114 2 6 0 -1.885849 0.454127 -0.168132 3 6 0 -0.554510 -0.168302 -0.521627 4 6 0 0.554510 0.168302 0.521627 5 6 0 1.885849 -0.454127 0.168132 6 6 0 2.997760 0.225021 -0.146114 7 1 0 -3.925888 0.275317 0.408814 8 1 0 -3.024044 -1.312813 0.149952 9 1 0 -1.901136 1.545531 -0.161413 10 1 0 -0.663643 -1.257572 -0.599288 11 1 0 -0.218681 0.194224 -1.502888 12 1 0 0.663643 1.257572 0.599288 13 1 0 0.218681 -0.194224 1.502888 14 1 0 1.901136 -1.545531 0.161413 15 1 0 3.925888 -0.275317 -0.408814 16 1 0 3.024044 1.312813 -0.149952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340276 0.000000 3 C 2.533489 1.511569 0.000000 4 C 3.593652 2.552022 1.559361 0.000000 5 C 4.889030 3.894060 2.552022 1.511569 0.000000 6 C 6.019485 4.889030 3.593652 2.533489 1.340276 7 H 1.086633 2.127581 3.525437 4.483096 5.862278 8 H 1.088116 2.125734 2.803484 3.890745 4.984448 9 H 2.105235 1.091531 2.209158 2.897154 4.295170 10 H 2.658926 2.146997 1.097475 2.184826 2.781073 11 H 3.258566 2.151412 1.098672 2.167292 2.764365 12 H 3.976094 2.781073 2.184826 1.097475 2.146997 13 H 3.491028 2.764365 2.167292 1.098672 2.151412 14 H 5.073772 4.295170 2.897154 2.209158 1.091531 15 H 6.946034 5.862278 4.483096 3.525437 2.127581 16 H 6.222115 4.984448 3.890745 2.803484 2.125734 6 7 8 9 10 6 C 0.000000 7 H 6.946034 0.000000 8 H 6.222115 1.844584 0.000000 9 H 5.073772 2.457280 3.086746 0.000000 10 H 3.976094 3.742761 2.477076 3.095240 0.000000 11 H 3.491028 4.171878 3.587911 2.540913 1.766974 12 H 2.658926 4.697330 4.517502 2.690665 3.086135 13 H 3.258566 4.312183 3.687404 3.207845 2.515621 14 H 2.105235 6.109902 4.930688 4.910819 2.690665 15 H 1.086633 7.913413 7.049126 6.109902 4.697330 16 H 1.088116 7.049126 6.600245 4.930688 4.517502 11 12 13 14 15 11 H 0.000000 12 H 2.515621 0.000000 13 H 3.062167 1.766974 0.000000 14 H 3.207845 3.095240 2.540913 0.000000 15 H 4.312183 3.742761 4.171878 2.457280 0.000000 16 H 3.687404 2.477076 3.587911 3.086746 1.844584 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997760 -0.225021 0.146114 2 6 0 -1.885849 0.454127 -0.168132 3 6 0 -0.554510 -0.168302 -0.521627 4 6 0 0.554510 0.168302 0.521627 5 6 0 1.885849 -0.454127 0.168132 6 6 0 2.997760 0.225021 -0.146114 7 1 0 -3.925888 0.275317 0.408814 8 1 0 -3.024044 -1.312813 0.149952 9 1 0 -1.901136 1.545531 -0.161413 10 1 0 -0.663643 -1.257572 -0.599288 11 1 0 -0.218681 0.194224 -1.502888 12 1 0 0.663643 1.257572 0.599288 13 1 0 0.218681 -0.194224 1.502888 14 1 0 1.901136 -1.545531 0.161413 15 1 0 3.925888 -0.275317 -0.408814 16 1 0 3.024044 1.312813 -0.149952 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8078983 1.3313428 1.3135148 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.8418247654 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (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) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4914858. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559598880 A.U. after 11 cycles Convg = 0.3060D-08 -V/T = 2.0062 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 0.001371766 0.001212799 -0.000503231 2 6 0.000561230 -0.001810192 0.000027559 3 6 -0.001454224 0.001200562 0.002442505 4 6 0.001454224 -0.001200562 -0.002442505 5 6 -0.000561230 0.001810192 -0.000027559 6 6 -0.001371766 -0.001212799 0.000503231 7 1 0.000483702 0.000191966 -0.000319908 8 1 0.000462548 0.000179442 -0.000055270 9 1 -0.000741262 -0.000008034 0.000392503 10 1 0.000294786 -0.000515788 -0.000278034 11 1 0.000011459 -0.000179174 -0.000686168 12 1 -0.000294786 0.000515788 0.000278034 13 1 -0.000011459 0.000179174 0.000686168 14 1 0.000741262 0.000008034 -0.000392503 15 1 -0.000483702 -0.000191966 0.000319908 16 1 -0.000462548 -0.000179442 0.000055270 ------------------------------------------------------------------- Cartesian Forces: Max 0.002442505 RMS 0.000889279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002930374 RMS 0.000715180 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= -2.50D-03 DEPred=-2.73D-03 R= 9.15D-01 SS= 1.41D+00 RLast= 1.20D-01 DXNew= 5.0454D-01 3.6068D-01 Trust test= 9.15D-01 RLast= 1.20D-01 DXMaxT set to 3.61D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00647 0.00648 0.01718 0.01718 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04077 Eigenvalues --- 0.04078 0.05389 0.05420 0.09265 0.09265 Eigenvalues --- 0.12799 0.12814 0.15977 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16068 0.21941 0.21958 Eigenvalues --- 0.22000 0.22096 0.27535 0.31190 0.31460 Eigenvalues --- 0.34750 0.35331 0.35384 0.35424 0.36363 Eigenvalues --- 0.36369 0.36649 0.36681 0.36806 0.37132 Eigenvalues --- 0.62905 0.68066 RFO step: Lambda=-9.69582626D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.05303. Iteration 1 RMS(Cart)= 0.00808912 RMS(Int)= 0.00002573 Iteration 2 RMS(Cart)= 0.00003451 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 ClnCor: largest displacement from symmetrization is 3.23D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53276 -0.00293 -0.00242 -0.00130 -0.00372 2.52904 R2 2.05344 -0.00040 -0.00133 0.00066 -0.00067 2.05277 R3 2.05624 -0.00019 -0.00135 0.00122 -0.00013 2.05611 R4 2.85645 -0.00208 -0.00027 -0.00593 -0.00619 2.85026 R5 2.06270 0.00001 -0.00146 0.00188 0.00041 2.06311 R6 2.94676 -0.00146 -0.00066 -0.00420 -0.00486 2.94191 R7 2.07393 0.00050 -0.00127 0.00296 0.00168 2.07561 R8 2.07619 0.00056 -0.00131 0.00316 0.00185 2.07804 R9 2.85645 -0.00208 -0.00027 -0.00593 -0.00619 2.85026 R10 2.07393 0.00050 -0.00127 0.00296 0.00168 2.07561 R11 2.07619 0.00056 -0.00131 0.00316 0.00185 2.07804 R12 2.53276 -0.00293 -0.00242 -0.00130 -0.00372 2.52904 R13 2.06270 0.00001 -0.00146 0.00188 0.00041 2.06311 R14 2.05344 -0.00040 -0.00133 0.00066 -0.00067 2.05277 R15 2.05624 -0.00019 -0.00135 0.00122 -0.00013 2.05611 A1 2.13171 -0.00027 -0.00025 -0.00129 -0.00154 2.13017 A2 2.12638 -0.00033 -0.00001 -0.00196 -0.00197 2.12441 A3 2.02509 0.00060 0.00026 0.00324 0.00350 2.02859 A4 2.18569 -0.00040 -0.00039 -0.00122 -0.00162 2.18407 A5 2.08702 -0.00064 0.00009 -0.00423 -0.00414 2.08289 A6 2.01031 0.00105 0.00030 0.00551 0.00581 2.01613 A7 1.96174 -0.00006 -0.00097 0.00165 0.00068 1.96242 A8 1.91523 0.00026 0.00021 0.00256 0.00277 1.91800 A9 1.92007 -0.00008 -0.00004 -0.00070 -0.00074 1.91934 A10 1.90955 -0.00007 0.00000 -0.00011 -0.00011 1.90944 A11 1.88484 0.00018 0.00032 0.00042 0.00075 1.88560 A12 1.86993 -0.00023 0.00053 -0.00415 -0.00362 1.86632 A13 1.96174 -0.00006 -0.00097 0.00165 0.00068 1.96242 A14 1.90955 -0.00007 0.00000 -0.00011 -0.00011 1.90944 A15 1.88484 0.00018 0.00032 0.00042 0.00075 1.88560 A16 1.91523 0.00026 0.00021 0.00256 0.00277 1.91800 A17 1.92007 -0.00008 -0.00004 -0.00070 -0.00074 1.91934 A18 1.86993 -0.00023 0.00053 -0.00415 -0.00362 1.86632 A19 2.18569 -0.00040 -0.00039 -0.00122 -0.00162 2.18407 A20 2.01031 0.00105 0.00030 0.00551 0.00581 2.01613 A21 2.08702 -0.00064 0.00009 -0.00423 -0.00414 2.08289 A22 2.13171 -0.00027 -0.00025 -0.00129 -0.00154 2.13017 A23 2.12638 -0.00033 -0.00001 -0.00196 -0.00197 2.12441 A24 2.02509 0.00060 0.00026 0.00324 0.00350 2.02859 D1 3.12344 0.00019 0.00014 0.00632 0.00646 3.12989 D2 0.00202 0.00011 0.00007 0.00230 0.00238 0.00440 D3 -0.02148 0.00011 0.00013 0.00381 0.00393 -0.01755 D4 3.14029 0.00002 0.00006 -0.00021 -0.00014 3.14014 D5 -2.01233 -0.00011 0.00058 -0.01712 -0.01654 -2.02887 D6 0.11673 -0.00006 0.00008 -0.01432 -0.01424 0.10248 D7 2.16986 -0.00024 0.00083 -0.01827 -0.01744 2.15243 D8 1.10987 -0.00005 0.00065 -0.01335 -0.01270 1.09717 D9 -3.04426 0.00000 0.00014 -0.01055 -0.01040 -3.05466 D10 -0.99112 -0.00017 0.00090 -0.01450 -0.01360 -1.00471 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.00931 0.00023 -0.00038 0.00430 0.00392 -1.00540 D13 1.02038 0.00002 0.00044 -0.00046 -0.00002 1.02035 D14 1.00931 -0.00023 0.00038 -0.00430 -0.00392 1.00540 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.11190 -0.00022 0.00082 -0.00476 -0.00394 -1.11584 D17 -1.02038 -0.00002 -0.00044 0.00046 0.00002 -1.02035 D18 1.11190 0.00022 -0.00082 0.00476 0.00394 1.11584 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.01233 0.00011 -0.00058 0.01712 0.01654 2.02887 D21 -1.10987 0.00005 -0.00065 0.01335 0.01270 -1.09717 D22 -0.11673 0.00006 -0.00008 0.01432 0.01424 -0.10248 D23 3.04426 0.00000 -0.00014 0.01055 0.01040 3.05466 D24 -2.16986 0.00024 -0.00083 0.01827 0.01744 -2.15243 D25 0.99112 0.00017 -0.00090 0.01450 0.01360 1.00471 D26 -3.12344 -0.00019 -0.00014 -0.00632 -0.00646 -3.12989 D27 0.02148 -0.00011 -0.00013 -0.00381 -0.00393 0.01755 D28 -0.00202 -0.00011 -0.00007 -0.00230 -0.00238 -0.00440 D29 -3.14029 -0.00002 -0.00006 0.00021 0.00014 -3.14014 Item Value Threshold Converged? Maximum Force 0.002930 0.000450 NO RMS Force 0.000715 0.000300 NO Maximum Displacement 0.023789 0.001800 NO RMS Displacement 0.008094 0.001200 NO Predicted change in Energy=-5.813905D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995782 -0.224605 0.143741 2 6 0 -1.882968 0.453051 -0.162036 3 6 0 -0.556432 -0.170977 -0.516767 4 6 0 0.556432 0.170977 0.516767 5 6 0 1.882968 -0.453051 0.162036 6 6 0 2.995782 0.224605 -0.143741 7 1 0 -3.923647 0.277460 0.402575 8 1 0 -3.022006 -1.312335 0.141436 9 1 0 -1.900672 1.544577 -0.148824 10 1 0 -0.664041 -1.261624 -0.589669 11 1 0 -0.225837 0.184874 -1.503330 12 1 0 0.664041 1.261624 0.589669 13 1 0 0.225837 -0.184874 1.503330 14 1 0 1.900672 -1.544577 0.148824 15 1 0 3.923647 -0.277460 -0.402575 16 1 0 3.022006 1.312335 -0.141436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338310 0.000000 3 C 2.527761 1.508291 0.000000 4 C 3.593586 2.547746 1.556789 0.000000 5 C 4.884129 3.886942 2.547746 1.508291 0.000000 6 C 6.015253 4.884129 3.593586 2.527761 1.338310 7 H 1.086278 2.124615 3.519151 4.482799 5.857328 8 H 1.088049 2.122756 2.795530 3.891826 4.979716 9 H 2.101158 1.091749 2.210314 2.892602 4.289881 10 H 2.655242 2.146803 1.098365 2.183140 2.775987 11 H 3.248555 2.148738 1.099650 2.166317 2.761784 12 H 3.975177 2.775987 2.183140 1.098365 2.146803 13 H 3.496983 2.761784 2.166317 1.099650 2.148738 14 H 5.071253 4.289881 2.892602 2.210314 1.091749 15 H 6.941164 5.857328 4.482799 3.519151 2.124615 16 H 6.217499 4.979716 3.891826 2.795530 2.122756 6 7 8 9 10 6 C 0.000000 7 H 6.941164 0.000000 8 H 6.217499 1.846240 0.000000 9 H 5.071253 2.449910 3.082790 0.000000 10 H 3.975177 3.738765 2.469228 3.098123 0.000000 11 H 3.496983 4.161112 3.572878 2.547263 1.766114 12 H 2.655242 4.695793 4.518089 2.683875 3.085681 13 H 3.248555 4.317827 3.697893 3.200414 2.516330 14 H 2.101158 6.107937 4.928159 4.907308 2.683875 15 H 1.086278 7.907986 7.043367 6.107937 4.695793 16 H 1.088049 7.043367 6.595378 4.928159 4.518089 11 12 13 14 15 11 H 0.000000 12 H 2.516330 0.000000 13 H 3.062797 1.766114 0.000000 14 H 3.200414 3.098123 2.547263 0.000000 15 H 4.317827 3.738765 4.161112 2.449910 0.000000 16 H 3.697893 2.469228 3.572878 3.082790 1.846240 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995782 -0.224605 0.143741 2 6 0 -1.882968 0.453051 -0.162036 3 6 0 -0.556432 -0.170977 -0.516767 4 6 0 0.556432 0.170977 0.516767 5 6 0 1.882968 -0.453051 0.162036 6 6 0 2.995782 0.224605 -0.143741 7 1 0 -3.923647 0.277460 0.402575 8 1 0 -3.022006 -1.312335 0.141436 9 1 0 -1.900672 1.544577 -0.148824 10 1 0 -0.664041 -1.261624 -0.589669 11 1 0 -0.225837 0.184874 -1.503330 12 1 0 0.664041 1.261624 0.589669 13 1 0 0.225837 -0.184874 1.503330 14 1 0 1.900672 -1.544577 0.148824 15 1 0 3.923647 -0.277460 -0.402575 16 1 0 3.022006 1.312335 -0.141436 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9209313 1.3340447 1.3154331 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0847303918 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (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) (AU) (AG) (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) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4914858. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559670374 A.U. after 10 cycles Convg = 0.5563D-08 -V/T = 2.0061 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 -0.000276022 0.000080143 -0.000135996 2 6 0.000347154 -0.000367745 -0.000224095 3 6 -0.000362742 0.000581920 0.000901450 4 6 0.000362742 -0.000581920 -0.000901450 5 6 -0.000347154 0.000367745 0.000224095 6 6 0.000276022 -0.000080143 0.000135996 7 1 0.000183146 -0.000023680 -0.000062473 8 1 0.000094398 0.000150121 0.000034038 9 1 -0.000107702 -0.000115924 0.000187723 10 1 0.000025723 0.000013297 -0.000078190 11 1 0.000011762 -0.000191468 -0.000222239 12 1 -0.000025723 -0.000013297 0.000078190 13 1 -0.000011762 0.000191468 0.000222239 14 1 0.000107702 0.000115924 -0.000187723 15 1 -0.000183146 0.000023680 0.000062473 16 1 -0.000094398 -0.000150121 -0.000034038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901450 RMS 0.000282395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000368863 RMS 0.000136084 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.15D-05 DEPred=-5.81D-05 R= 1.23D+00 SS= 1.41D+00 RLast= 5.47D-02 DXNew= 6.0659D-01 1.6396D-01 Trust test= 1.23D+00 RLast= 5.47D-02 DXMaxT set to 3.61D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00505 0.00648 0.01711 0.01715 Eigenvalues --- 0.03162 0.03198 0.03198 0.03223 0.04065 Eigenvalues --- 0.04083 0.05106 0.05415 0.09269 0.09277 Eigenvalues --- 0.12808 0.12908 0.15413 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.21808 0.21950 Eigenvalues --- 0.22000 0.22678 0.27555 0.31127 0.31460 Eigenvalues --- 0.34881 0.35331 0.35424 0.35490 0.36369 Eigenvalues --- 0.36376 0.36649 0.36670 0.36806 0.36829 Eigenvalues --- 0.62905 0.69717 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.39692718D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33042 -0.33042 Iteration 1 RMS(Cart)= 0.01039491 RMS(Int)= 0.00003874 Iteration 2 RMS(Cart)= 0.00005352 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 ClnCor: largest displacement from symmetrization is 1.74D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52904 -0.00014 -0.00123 0.00064 -0.00059 2.52845 R2 2.05277 -0.00018 -0.00022 -0.00038 -0.00060 2.05217 R3 2.05611 -0.00015 -0.00004 -0.00037 -0.00041 2.05571 R4 2.85026 -0.00037 -0.00205 -0.00053 -0.00258 2.84768 R5 2.06311 -0.00011 0.00014 -0.00029 -0.00015 2.06296 R6 2.94191 -0.00024 -0.00161 -0.00033 -0.00193 2.93997 R7 2.07561 -0.00001 0.00056 -0.00015 0.00040 2.07601 R8 2.07804 0.00014 0.00061 0.00041 0.00102 2.07905 R9 2.85026 -0.00037 -0.00205 -0.00053 -0.00258 2.84768 R10 2.07561 -0.00001 0.00056 -0.00015 0.00040 2.07601 R11 2.07804 0.00014 0.00061 0.00041 0.00102 2.07905 R12 2.52904 -0.00014 -0.00123 0.00064 -0.00059 2.52845 R13 2.06311 -0.00011 0.00014 -0.00029 -0.00015 2.06296 R14 2.05277 -0.00018 -0.00022 -0.00038 -0.00060 2.05217 R15 2.05611 -0.00015 -0.00004 -0.00037 -0.00041 2.05571 A1 2.13017 -0.00004 -0.00051 -0.00005 -0.00056 2.12961 A2 2.12441 -0.00006 -0.00065 -0.00018 -0.00083 2.12357 A3 2.02859 0.00010 0.00116 0.00024 0.00140 2.02999 A4 2.18407 0.00015 -0.00053 0.00121 0.00067 2.18474 A5 2.08289 -0.00023 -0.00137 -0.00114 -0.00250 2.08038 A6 2.01613 0.00009 0.00192 -0.00008 0.00184 2.01797 A7 1.96242 0.00034 0.00023 0.00279 0.00301 1.96543 A8 1.91800 -0.00012 0.00091 -0.00113 -0.00022 1.91778 A9 1.91934 -0.00006 -0.00024 0.00034 0.00010 1.91943 A10 1.90944 -0.00004 -0.00004 0.00016 0.00012 1.90956 A11 1.88560 -0.00007 0.00025 -0.00018 0.00007 1.88566 A12 1.86632 -0.00006 -0.00120 -0.00222 -0.00341 1.86290 A13 1.96242 0.00034 0.00023 0.00279 0.00301 1.96543 A14 1.90944 -0.00004 -0.00004 0.00016 0.00012 1.90956 A15 1.88560 -0.00007 0.00025 -0.00018 0.00007 1.88566 A16 1.91800 -0.00012 0.00091 -0.00113 -0.00022 1.91778 A17 1.91934 -0.00006 -0.00024 0.00034 0.00010 1.91943 A18 1.86632 -0.00006 -0.00120 -0.00222 -0.00341 1.86290 A19 2.18407 0.00015 -0.00053 0.00121 0.00067 2.18474 A20 2.01613 0.00009 0.00192 -0.00008 0.00184 2.01797 A21 2.08289 -0.00023 -0.00137 -0.00114 -0.00250 2.08038 A22 2.13017 -0.00004 -0.00051 -0.00005 -0.00056 2.12961 A23 2.12441 -0.00006 -0.00065 -0.00018 -0.00083 2.12357 A24 2.02859 0.00010 0.00116 0.00024 0.00140 2.02999 D1 3.12989 0.00001 0.00213 -0.00068 0.00145 3.13134 D2 0.00440 0.00000 0.00079 -0.00031 0.00047 0.00487 D3 -0.01755 0.00005 0.00130 0.00163 0.00293 -0.01462 D4 3.14014 0.00005 -0.00005 0.00200 0.00195 -3.14109 D5 -2.02887 -0.00009 -0.00547 -0.01397 -0.01943 -2.04830 D6 0.10248 0.00001 -0.00471 -0.01266 -0.01736 0.08512 D7 2.15243 -0.00018 -0.00576 -0.01583 -0.02159 2.13084 D8 1.09717 -0.00008 -0.00420 -0.01433 -0.01852 1.07865 D9 -3.05466 0.00001 -0.00344 -0.01302 -0.01645 -3.07111 D10 -1.00471 -0.00017 -0.00449 -0.01619 -0.02068 -1.02539 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.00540 0.00005 0.00129 0.00056 0.00186 -1.00354 D13 1.02035 -0.00009 -0.00001 -0.00208 -0.00209 1.01826 D14 1.00540 -0.00005 -0.00129 -0.00056 -0.00186 1.00354 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.11584 -0.00013 -0.00130 -0.00265 -0.00395 -1.11979 D17 -1.02035 0.00009 0.00001 0.00208 0.00209 -1.01826 D18 1.11584 0.00013 0.00130 0.00265 0.00395 1.11979 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.02887 0.00009 0.00547 0.01397 0.01943 2.04830 D21 -1.09717 0.00008 0.00420 0.01433 0.01852 -1.07865 D22 -0.10248 -0.00001 0.00471 0.01266 0.01736 -0.08512 D23 3.05466 -0.00001 0.00344 0.01302 0.01645 3.07111 D24 -2.15243 0.00018 0.00576 0.01583 0.02159 -2.13084 D25 1.00471 0.00017 0.00449 0.01619 0.02068 1.02539 D26 -3.12989 -0.00001 -0.00213 0.00068 -0.00145 -3.13134 D27 0.01755 -0.00005 -0.00130 -0.00163 -0.00293 0.01462 D28 -0.00440 0.00000 -0.00079 0.00031 -0.00047 -0.00487 D29 -3.14014 -0.00005 0.00005 -0.00200 -0.00195 3.14109 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000136 0.000300 YES Maximum Displacement 0.029050 0.001800 NO RMS Displacement 0.010390 0.001200 NO Predicted change in Energy=-1.517144D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.000573 -0.225038 0.139540 2 6 0 -1.884130 0.450523 -0.156109 3 6 0 -0.559677 -0.174343 -0.511340 4 6 0 0.559677 0.174343 0.511340 5 6 0 1.884130 -0.450523 0.156109 6 6 0 3.000573 0.225038 -0.139540 7 1 0 -3.927111 0.278967 0.398023 8 1 0 -3.029665 -1.312439 0.129863 9 1 0 -1.900272 1.541838 -0.133451 10 1 0 -0.667121 -1.265679 -0.577027 11 1 0 -0.234642 0.172307 -1.503611 12 1 0 0.667121 1.265679 0.577027 13 1 0 0.234642 -0.172307 1.503611 14 1 0 1.900272 -1.541838 0.133451 15 1 0 3.927111 -0.278967 -0.398023 16 1 0 3.029665 1.312439 -0.129863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337997 0.000000 3 C 2.526696 1.506926 0.000000 4 C 3.601822 2.548324 1.555766 0.000000 5 C 4.889933 3.887049 2.548324 1.506926 0.000000 6 C 6.024468 4.889933 3.601822 2.526696 1.337997 7 H 1.085959 2.123738 3.517392 4.489438 5.861843 8 H 1.087833 2.121807 2.794145 3.903769 4.988884 9 H 2.099294 1.091669 2.210265 2.887412 4.286613 10 H 2.653564 2.145608 1.098578 2.182485 2.776842 11 H 3.241636 2.148017 1.100188 2.165865 2.762568 12 H 3.983166 2.776842 2.182485 1.098578 2.145608 13 H 3.511422 2.762568 2.165865 1.100188 2.148017 14 H 5.074671 4.286613 2.887412 2.210265 1.091669 15 H 6.948719 5.861843 4.489438 3.517392 2.123738 16 H 6.228979 4.988884 3.903769 2.794145 2.121807 6 7 8 9 10 6 C 0.000000 7 H 6.948719 0.000000 8 H 6.228979 1.846589 0.000000 9 H 5.074671 2.446504 3.080870 0.000000 10 H 3.983166 3.736869 2.466474 3.098318 0.000000 11 H 3.511422 4.154746 3.561581 2.554853 1.764482 12 H 2.653564 4.702405 4.529114 2.678162 3.085420 13 H 3.241636 4.329683 3.720589 3.190003 2.517478 14 H 2.099294 6.110951 4.935272 4.901472 2.678162 15 H 1.085959 7.914151 7.052904 6.110951 4.702405 16 H 1.087833 7.052904 6.608548 4.935272 4.529114 11 12 13 14 15 11 H 0.000000 12 H 2.517478 0.000000 13 H 3.063064 1.764482 0.000000 14 H 3.190003 3.098318 2.554853 0.000000 15 H 4.329683 3.736869 4.154746 2.446504 0.000000 16 H 3.720589 2.466474 3.561581 3.080870 1.846589 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 -3.000573 -0.225038 0.139540 2 6 0 -1.884130 0.450523 -0.156109 3 6 0 -0.559677 -0.174343 -0.511340 4 6 0 0.559677 0.174343 0.511340 5 6 0 1.884130 -0.450523 0.156109 6 6 0 3.000573 0.225038 -0.139540 7 1 0 -3.927111 0.278967 0.398023 8 1 0 -3.029665 -1.312439 0.129863 9 1 0 -1.900272 1.541838 -0.133451 10 1 0 -0.667121 -1.265679 -0.577027 11 1 0 -0.234642 0.172307 -1.503611 12 1 0 0.667121 1.265679 0.577027 13 1 0 0.234642 -0.172307 1.503611 14 1 0 1.900272 -1.541838 0.133451 15 1 0 3.927111 -0.278967 -0.398023 16 1 0 3.029665 1.312439 -0.129863 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0643791 1.3312917 1.3119529 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0820694057 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (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) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4914858. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559689543 A.U. after 10 cycles Convg = 0.4765D-08 -V/T = 2.0060 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 -0.000224118 -0.000192515 -0.000018981 2 6 -0.000003654 0.000215933 0.000067562 3 6 0.000327175 -0.000078887 -0.000081047 4 6 -0.000327175 0.000078887 0.000081047 5 6 0.000003654 -0.000215933 -0.000067562 6 6 0.000224118 0.000192515 0.000018981 7 1 -0.000030514 -0.000023836 -0.000029374 8 1 -0.000060839 0.000005268 0.000029431 9 1 0.000116397 -0.000008053 0.000026425 10 1 -0.000030298 0.000046733 0.000059776 11 1 -0.000049584 -0.000029875 0.000007863 12 1 0.000030298 -0.000046733 -0.000059776 13 1 0.000049584 0.000029875 -0.000007863 14 1 -0.000116397 0.000008053 -0.000026425 15 1 0.000030514 0.000023836 0.000029374 16 1 0.000060839 -0.000005268 -0.000029431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327175 RMS 0.000109933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000366605 RMS 0.000084013 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.92D-05 DEPred=-1.52D-05 R= 1.26D+00 SS= 1.41D+00 RLast= 6.74D-02 DXNew= 6.0659D-01 2.0211D-01 Trust test= 1.26D+00 RLast= 6.74D-02 DXMaxT set to 3.61D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00299 0.00648 0.01708 0.01711 Eigenvalues --- 0.03146 0.03198 0.03198 0.03232 0.04040 Eigenvalues --- 0.04062 0.05407 0.05440 0.09274 0.09310 Eigenvalues --- 0.12831 0.12928 0.15984 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.17054 0.21946 0.22000 Eigenvalues --- 0.22027 0.22479 0.27416 0.31460 0.33437 Eigenvalues --- 0.35248 0.35331 0.35424 0.35886 0.36369 Eigenvalues --- 0.36502 0.36649 0.36771 0.36806 0.37755 Eigenvalues --- 0.62905 0.71768 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.06430673D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45995 -0.54027 0.08032 Iteration 1 RMS(Cart)= 0.00838105 RMS(Int)= 0.00002339 Iteration 2 RMS(Cart)= 0.00003431 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 ClnCor: largest displacement from symmetrization is 2.35D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52845 0.00037 0.00003 0.00035 0.00037 2.52882 R2 2.05217 0.00001 -0.00022 0.00013 -0.00010 2.05207 R3 2.05571 0.00000 -0.00018 0.00013 -0.00005 2.05566 R4 2.84768 0.00020 -0.00069 0.00041 -0.00028 2.84739 R5 2.06296 -0.00001 -0.00010 0.00016 0.00005 2.06301 R6 2.93997 -0.00007 -0.00050 -0.00076 -0.00126 2.93872 R7 2.07601 -0.00005 0.00005 0.00008 0.00013 2.07614 R8 2.07905 -0.00003 0.00032 0.00001 0.00033 2.07938 R9 2.84768 0.00020 -0.00069 0.00041 -0.00028 2.84739 R10 2.07601 -0.00005 0.00005 0.00008 0.00013 2.07614 R11 2.07905 -0.00003 0.00032 0.00001 0.00033 2.07938 R12 2.52845 0.00037 0.00003 0.00035 0.00037 2.52882 R13 2.06296 -0.00001 -0.00010 0.00016 0.00005 2.06301 R14 2.05217 0.00001 -0.00022 0.00013 -0.00010 2.05207 R15 2.05571 0.00000 -0.00018 0.00013 -0.00005 2.05566 A1 2.12961 0.00000 -0.00013 -0.00016 -0.00030 2.12932 A2 2.12357 0.00007 -0.00022 0.00046 0.00024 2.12381 A3 2.02999 -0.00007 0.00036 -0.00031 0.00005 2.03005 A4 2.18474 0.00007 0.00044 -0.00005 0.00039 2.18514 A5 2.08038 0.00007 -0.00082 0.00063 -0.00019 2.08019 A6 2.01797 -0.00014 0.00038 -0.00055 -0.00017 2.01780 A7 1.96543 0.00002 0.00133 -0.00067 0.00066 1.96609 A8 1.91778 -0.00004 -0.00032 0.00008 -0.00025 1.91754 A9 1.91943 -0.00002 0.00010 -0.00044 -0.00034 1.91909 A10 1.90956 0.00002 0.00006 0.00028 0.00034 1.90990 A11 1.88566 0.00000 -0.00003 0.00029 0.00026 1.88592 A12 1.86290 0.00001 -0.00128 0.00054 -0.00074 1.86216 A13 1.96543 0.00002 0.00133 -0.00067 0.00066 1.96609 A14 1.90956 0.00002 0.00006 0.00028 0.00034 1.90990 A15 1.88566 0.00000 -0.00003 0.00029 0.00026 1.88592 A16 1.91778 -0.00004 -0.00032 0.00008 -0.00025 1.91754 A17 1.91943 -0.00002 0.00010 -0.00044 -0.00034 1.91909 A18 1.86290 0.00001 -0.00128 0.00054 -0.00074 1.86216 A19 2.18474 0.00007 0.00044 -0.00005 0.00039 2.18514 A20 2.01797 -0.00014 0.00038 -0.00055 -0.00017 2.01780 A21 2.08038 0.00007 -0.00082 0.00063 -0.00019 2.08019 A22 2.12961 0.00000 -0.00013 -0.00016 -0.00030 2.12932 A23 2.12357 0.00007 -0.00022 0.00046 0.00024 2.12381 A24 2.02999 -0.00007 0.00036 -0.00031 0.00005 2.03005 D1 3.13134 0.00004 0.00015 0.00310 0.00325 3.13459 D2 0.00487 0.00001 0.00003 0.00052 0.00054 0.00541 D3 -0.01462 0.00002 0.00103 0.00145 0.00248 -0.01213 D4 -3.14109 0.00000 0.00091 -0.00113 -0.00022 -3.14131 D5 -2.04830 -0.00006 -0.00761 -0.00859 -0.01620 -2.06451 D6 0.08512 -0.00005 -0.00684 -0.00865 -0.01549 0.06963 D7 2.13084 -0.00007 -0.00853 -0.00821 -0.01674 2.11410 D8 1.07865 -0.00004 -0.00750 -0.00608 -0.01358 1.06507 D9 -3.07111 -0.00002 -0.00673 -0.00614 -0.01287 -3.08398 D10 -1.02539 -0.00004 -0.00842 -0.00570 -0.01412 -1.03952 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.00354 -0.00002 0.00054 -0.00016 0.00038 -1.00316 D13 1.01826 0.00001 -0.00096 0.00078 -0.00018 1.01809 D14 1.00354 0.00002 -0.00054 0.00016 -0.00038 1.00316 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.11979 0.00003 -0.00150 0.00094 -0.00056 -1.12035 D17 -1.01826 -0.00001 0.00096 -0.00078 0.00018 -1.01809 D18 1.11979 -0.00003 0.00150 -0.00094 0.00056 1.12035 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.04830 0.00006 0.00761 0.00859 0.01620 2.06451 D21 -1.07865 0.00004 0.00750 0.00608 0.01358 -1.06507 D22 -0.08512 0.00005 0.00684 0.00865 0.01549 -0.06963 D23 3.07111 0.00002 0.00673 0.00614 0.01287 3.08398 D24 -2.13084 0.00007 0.00853 0.00821 0.01674 -2.11410 D25 1.02539 0.00004 0.00842 0.00570 0.01412 1.03952 D26 -3.13134 -0.00004 -0.00015 -0.00310 -0.00325 -3.13459 D27 0.01462 -0.00002 -0.00103 -0.00145 -0.00248 0.01213 D28 -0.00487 -0.00001 -0.00003 -0.00052 -0.00054 -0.00541 D29 3.14109 0.00000 -0.00091 0.00113 0.00022 3.14131 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.022273 0.001800 NO RMS Displacement 0.008378 0.001200 NO Predicted change in Energy=-4.208888D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.004759 -0.225642 0.136844 2 6 0 -1.885065 0.448476 -0.150582 3 6 0 -0.561758 -0.177530 -0.507440 4 6 0 0.561758 0.177530 0.507440 5 6 0 1.885065 -0.448476 0.150582 6 6 0 3.004759 0.225642 -0.136844 7 1 0 -3.930801 0.279815 0.394052 8 1 0 -3.037230 -1.312846 0.120680 9 1 0 -1.898375 1.539709 -0.121665 10 1 0 -0.669087 -1.269319 -0.566640 11 1 0 -0.241636 0.163090 -1.503579 12 1 0 0.669087 1.269319 0.566640 13 1 0 0.241636 -0.163090 1.503579 14 1 0 1.898375 -1.539709 0.121665 15 1 0 3.930801 -0.279815 -0.394052 16 1 0 3.037230 1.312846 -0.120680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338195 0.000000 3 C 2.526989 1.506776 0.000000 4 C 3.608315 2.548205 1.555102 0.000000 5 C 4.894919 3.887043 2.548205 1.506776 0.000000 6 C 6.032651 4.894919 3.608315 2.526989 1.338195 7 H 1.085908 2.123702 3.517428 4.495154 5.866344 8 H 1.087808 2.122103 2.794895 3.914527 4.997701 9 H 2.099376 1.091696 2.210040 2.881590 4.282688 10 H 2.653209 2.145351 1.098648 2.182201 2.777027 11 H 3.236812 2.147768 1.100360 2.165606 2.762810 12 H 3.989584 2.777027 2.182201 1.098648 2.145351 13 H 3.522919 2.762810 2.165606 1.100360 2.147768 14 H 5.076192 4.282688 2.881590 2.210040 1.091696 15 H 6.956061 5.866344 4.495154 3.517428 2.123702 16 H 6.240104 4.997701 3.914527 2.794895 2.122103 6 7 8 9 10 6 C 0.000000 7 H 6.956061 0.000000 8 H 6.240104 1.846557 0.000000 9 H 5.076192 2.446232 3.081037 0.000000 10 H 3.989584 3.736513 2.466253 3.098353 0.000000 11 H 3.522919 4.150249 3.554145 2.559209 1.764190 12 H 2.653209 4.708277 4.539079 2.671841 3.085404 13 H 3.236812 4.340097 3.739694 3.181287 2.517730 14 H 2.099376 6.112623 4.940816 4.894623 2.671841 15 H 1.085908 7.920801 7.062971 6.112623 4.708277 16 H 1.087808 7.062971 6.622052 4.940816 4.539079 11 12 13 14 15 11 H 0.000000 12 H 2.517730 0.000000 13 H 3.063159 1.764190 0.000000 14 H 3.181287 3.098353 2.559209 0.000000 15 H 4.340097 3.736513 4.150249 2.446232 0.000000 16 H 3.739694 2.466253 3.554145 3.081037 1.846557 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 -3.004759 -0.225642 0.136844 2 6 0 -1.885065 0.448476 -0.150582 3 6 0 -0.561758 -0.177530 -0.507440 4 6 0 0.561758 0.177530 0.507440 5 6 0 1.885065 -0.448476 0.150582 6 6 0 3.004759 0.225642 -0.136844 7 1 0 -3.930801 0.279815 0.394052 8 1 0 -3.037230 -1.312846 0.120680 9 1 0 -1.898375 1.539709 -0.121665 10 1 0 -0.669087 -1.269319 -0.566640 11 1 0 -0.241636 0.163090 -1.503579 12 1 0 0.669087 1.269319 0.566640 13 1 0 0.241636 -0.163090 1.503579 14 1 0 1.898375 -1.539709 0.121665 15 1 0 3.930801 -0.279815 -0.394052 16 1 0 3.037230 1.312846 -0.120680 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1685925 1.3288913 1.3089128 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0394139934 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (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) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4914858. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559695265 A.U. after 9 cycles Convg = 0.2778D-08 -V/T = 2.0060 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 0.000010224 -0.000063501 -0.000071645 2 6 -0.000282970 0.000158432 0.000039289 3 6 0.000315863 -0.000203064 -0.000234290 4 6 -0.000315863 0.000203064 0.000234290 5 6 0.000282970 -0.000158432 -0.000039289 6 6 -0.000010224 0.000063501 0.000071645 7 1 -0.000050649 -0.000016937 0.000028034 8 1 -0.000043707 -0.000002640 0.000029453 9 1 0.000106340 -0.000012871 0.000007423 10 1 -0.000028302 0.000065688 0.000063151 11 1 -0.000061410 0.000012703 0.000061372 12 1 0.000028302 -0.000065688 -0.000063151 13 1 0.000061410 -0.000012703 -0.000061372 14 1 -0.000106340 0.000012871 -0.000007423 15 1 0.000050649 0.000016937 -0.000028034 16 1 0.000043707 0.000002640 -0.000029453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315863 RMS 0.000120180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000267302 RMS 0.000063051 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.72D-06 DEPred=-4.21D-06 R= 1.36D+00 SS= 1.41D+00 RLast= 5.20D-02 DXNew= 6.0659D-01 1.5603D-01 Trust test= 1.36D+00 RLast= 5.20D-02 DXMaxT set to 3.61D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00210 0.00230 0.00648 0.01708 0.01759 Eigenvalues --- 0.03148 0.03198 0.03198 0.03311 0.04034 Eigenvalues --- 0.04056 0.05404 0.05628 0.09245 0.09319 Eigenvalues --- 0.12836 0.12963 0.15999 0.16000 0.16000 Eigenvalues --- 0.16003 0.16011 0.16823 0.21945 0.22000 Eigenvalues --- 0.22026 0.22826 0.27652 0.31460 0.33808 Eigenvalues --- 0.35331 0.35361 0.35424 0.36142 0.36369 Eigenvalues --- 0.36568 0.36649 0.36806 0.37025 0.37771 Eigenvalues --- 0.62905 0.68400 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.36619599D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44261 -0.43804 -0.08822 0.08365 Iteration 1 RMS(Cart)= 0.00403686 RMS(Int)= 0.00000560 Iteration 2 RMS(Cart)= 0.00000750 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 ClnCor: largest displacement from symmetrization is 5.24D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52882 0.00011 0.00047 -0.00037 0.00011 2.52893 R2 2.05207 0.00004 0.00001 0.00009 0.00011 2.05217 R3 2.05566 0.00000 -0.00001 0.00001 -0.00001 2.05565 R4 2.84739 0.00027 0.00038 0.00041 0.00079 2.84818 R5 2.06301 -0.00001 -0.00001 -0.00001 -0.00002 2.06299 R6 2.93872 0.00008 -0.00016 0.00005 -0.00011 2.93860 R7 2.07614 -0.00007 -0.00008 -0.00007 -0.00015 2.07600 R8 2.07938 -0.00007 -0.00001 -0.00010 -0.00011 2.07927 R9 2.84739 0.00027 0.00038 0.00041 0.00079 2.84818 R10 2.07614 -0.00007 -0.00008 -0.00007 -0.00015 2.07600 R11 2.07938 -0.00007 -0.00001 -0.00010 -0.00011 2.07927 R12 2.52882 0.00011 0.00047 -0.00037 0.00011 2.52893 R13 2.06301 -0.00001 -0.00001 -0.00001 -0.00002 2.06299 R14 2.05207 0.00004 0.00001 0.00009 0.00011 2.05217 R15 2.05566 0.00000 -0.00001 0.00001 -0.00001 2.05565 A1 2.12932 0.00002 0.00000 0.00006 0.00005 2.12937 A2 2.12381 0.00004 0.00027 0.00003 0.00029 2.12410 A3 2.03005 -0.00006 -0.00026 -0.00008 -0.00034 2.02971 A4 2.18514 0.00003 0.00031 -0.00015 0.00016 2.18530 A5 2.08019 0.00009 0.00025 0.00029 0.00054 2.08073 A6 2.01780 -0.00012 -0.00055 -0.00015 -0.00070 2.01710 A7 1.96609 0.00000 0.00025 -0.00023 0.00002 1.96611 A8 1.91754 -0.00002 -0.00034 0.00004 -0.00030 1.91724 A9 1.91909 -0.00003 -0.00009 -0.00053 -0.00062 1.91847 A10 1.90990 0.00001 0.00016 0.00006 0.00022 1.91011 A11 1.88592 0.00002 0.00005 0.00029 0.00034 1.88627 A12 1.86216 0.00003 -0.00004 0.00042 0.00037 1.86254 A13 1.96609 0.00000 0.00025 -0.00023 0.00002 1.96611 A14 1.90990 0.00001 0.00016 0.00006 0.00022 1.91011 A15 1.88592 0.00002 0.00005 0.00029 0.00034 1.88627 A16 1.91754 -0.00002 -0.00034 0.00004 -0.00030 1.91724 A17 1.91909 -0.00003 -0.00009 -0.00053 -0.00062 1.91847 A18 1.86216 0.00003 -0.00004 0.00042 0.00037 1.86254 A19 2.18514 0.00003 0.00031 -0.00015 0.00016 2.18530 A20 2.01780 -0.00012 -0.00055 -0.00015 -0.00070 2.01710 A21 2.08019 0.00009 0.00025 0.00029 0.00054 2.08073 A22 2.12932 0.00002 0.00000 0.00006 0.00005 2.12937 A23 2.12381 0.00004 0.00027 0.00003 0.00029 2.12410 A24 2.03005 -0.00006 -0.00026 -0.00008 -0.00034 2.02971 D1 3.13459 -0.00002 0.00090 -0.00113 -0.00022 3.13437 D2 0.00541 -0.00001 0.00004 -0.00009 -0.00004 0.00537 D3 -0.01213 0.00001 0.00078 0.00011 0.00089 -0.01124 D4 -3.14131 0.00002 -0.00008 0.00115 0.00107 -3.14024 D5 -2.06451 -0.00001 -0.00588 -0.00148 -0.00736 -2.07187 D6 0.06963 -0.00001 -0.00574 -0.00154 -0.00728 0.06235 D7 2.11410 -0.00001 -0.00605 -0.00132 -0.00737 2.10672 D8 1.06507 -0.00002 -0.00503 -0.00249 -0.00752 1.05754 D9 -3.08398 -0.00002 -0.00490 -0.00255 -0.00745 -3.09143 D10 -1.03952 -0.00002 -0.00521 -0.00233 -0.00754 -1.04705 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.00316 -0.00002 -0.00015 -0.00006 -0.00022 -1.00337 D13 1.01809 0.00003 -0.00009 0.00062 0.00053 1.01862 D14 1.00316 0.00002 0.00015 0.00006 0.00022 1.00337 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.12035 0.00005 0.00007 0.00068 0.00075 -1.11960 D17 -1.01809 -0.00003 0.00009 -0.00062 -0.00053 -1.01862 D18 1.12035 -0.00005 -0.00007 -0.00068 -0.00075 1.11960 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.06451 0.00001 0.00588 0.00148 0.00736 2.07187 D21 -1.06507 0.00002 0.00503 0.00249 0.00752 -1.05754 D22 -0.06963 0.00001 0.00574 0.00154 0.00728 -0.06235 D23 3.08398 0.00002 0.00490 0.00255 0.00745 3.09143 D24 -2.11410 0.00001 0.00605 0.00132 0.00737 -2.10672 D25 1.03952 0.00002 0.00521 0.00233 0.00754 1.04705 D26 -3.13459 0.00002 -0.00090 0.00113 0.00022 -3.13437 D27 0.01213 -0.00001 -0.00078 -0.00011 -0.00089 0.01124 D28 -0.00541 0.00001 -0.00004 0.00009 0.00004 -0.00537 D29 3.14131 -0.00002 0.00008 -0.00115 -0.00107 3.14024 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.010664 0.001800 NO RMS Displacement 0.004036 0.001200 NO Predicted change in Energy=-1.122895D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.006993 -0.225921 0.135128 2 6 0 -1.885851 0.447480 -0.148575 3 6 0 -0.562554 -0.179294 -0.505891 4 6 0 0.562554 0.179294 0.505891 5 6 0 1.885851 -0.447480 0.148575 6 6 0 3.006993 0.225921 -0.135128 7 1 0 -3.932631 0.280053 0.393011 8 1 0 -3.041180 -1.313023 0.116173 9 1 0 -1.896936 1.538625 -0.116022 10 1 0 -0.669891 -1.271190 -0.561533 11 1 0 -0.244876 0.158725 -1.503634 12 1 0 0.669891 1.271190 0.561533 13 1 0 0.244876 -0.158725 1.503634 14 1 0 1.896935 -1.538625 0.116022 15 1 0 3.932631 -0.280053 -0.393011 16 1 0 3.041180 1.313023 -0.116173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338251 0.000000 3 C 2.527521 1.507194 0.000000 4 C 3.611555 2.548516 1.555042 0.000000 5 C 4.897876 3.887799 2.548516 1.507194 0.000000 6 C 6.036989 4.897876 3.611555 2.527521 1.338251 7 H 1.085964 2.123830 3.518017 4.497731 5.868882 8 H 1.087805 2.122322 2.795692 3.919923 5.002585 9 H 2.099744 1.091687 2.209936 2.878132 4.280665 10 H 2.653295 2.145442 1.098570 2.182251 2.777511 11 H 3.234623 2.147641 1.100303 2.165769 2.763562 12 H 3.992824 2.777511 2.182251 1.098570 2.145442 13 H 3.528736 2.763562 2.165769 1.100303 2.147641 14 H 5.076620 4.280665 2.878132 2.209936 1.091687 15 H 6.959903 5.868882 4.497731 3.518017 2.123830 16 H 6.245951 5.002585 3.919923 2.795692 2.122322 6 7 8 9 10 6 C 0.000000 7 H 6.959903 0.000000 8 H 6.245951 1.846406 0.000000 9 H 5.076620 2.446870 3.081413 0.000000 10 H 3.992824 3.736707 2.466586 3.098254 0.000000 11 H 3.528736 4.148677 3.550935 2.561033 1.764327 12 H 2.653295 4.711047 4.544069 2.668183 3.085449 13 H 3.234623 4.344833 3.749082 3.176733 2.517795 14 H 2.099744 6.112950 4.943267 4.890477 2.668183 15 H 1.085964 7.924259 7.068263 6.112950 4.711047 16 H 1.087805 7.068263 6.629119 4.943267 4.544069 11 12 13 14 15 11 H 0.000000 12 H 2.517795 0.000000 13 H 3.063379 1.764327 0.000000 14 H 3.176733 3.098254 2.561033 0.000000 15 H 4.344833 3.736707 4.148677 2.446870 0.000000 16 H 3.749082 2.466586 3.550935 3.081413 1.846406 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 -3.006993 -0.225921 0.135128 2 6 0 -1.885851 0.447480 -0.148575 3 6 0 -0.562554 -0.179294 -0.505891 4 6 0 0.562554 0.179294 0.505891 5 6 0 1.885851 -0.447480 0.148575 6 6 0 3.006993 0.225921 -0.135128 7 1 0 -3.932631 0.280053 0.393011 8 1 0 -3.041180 -1.313023 0.116173 9 1 0 -1.896936 1.538625 -0.116022 10 1 0 -0.669891 -1.271190 -0.561533 11 1 0 -0.244876 0.158725 -1.503634 12 1 0 0.669891 1.271190 0.561533 13 1 0 0.244876 -0.158725 1.503634 14 1 0 1.896936 -1.538625 0.116022 15 1 0 3.932631 -0.280053 -0.393011 16 1 0 3.041180 1.313023 -0.116173 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2118967 1.3275051 1.3072425 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9999067413 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (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) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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. Keep R1 ints in memory in canonical form, NReq=4914858. SCF Done: E(RB3LYP) = -234.559696666 A.U. after 8 cycles Convg = 0.3816D-08 -V/T = 2.0061 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 0.000048981 0.000008989 0.000000553 2 6 -0.000108820 0.000028326 0.000063112 3 6 0.000104471 -0.000070215 -0.000097641 4 6 -0.000104471 0.000070215 0.000097641 5 6 0.000108820 -0.000028326 -0.000063112 6 6 -0.000048981 -0.000008989 -0.000000553 7 1 -0.000019203 -0.000009545 -0.000010168 8 1 -0.000013847 -0.000001967 -0.000004833 9 1 0.000027725 -0.000005933 -0.000023679 10 1 -0.000008960 0.000023083 0.000021343 11 1 -0.000003155 0.000002549 0.000020910 12 1 0.000008960 -0.000023083 -0.000021343 13 1 0.000003155 -0.000002549 -0.000020910 14 1 -0.000027725 0.000005933 0.000023679 15 1 0.000019203 0.000009545 0.000010168 16 1 0.000013847 0.000001967 0.000004833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108820 RMS 0.000044793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000075883 RMS 0.000018558 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.40D-06 DEPred=-1.12D-06 R= 1.25D+00 SS= 1.41D+00 RLast= 2.59D-02 DXNew= 6.0659D-01 7.7750D-02 Trust test= 1.25D+00 RLast= 2.59D-02 DXMaxT set to 3.61D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00212 0.00230 0.00648 0.01709 0.01790 Eigenvalues --- 0.03154 0.03198 0.03198 0.03393 0.04035 Eigenvalues --- 0.04063 0.05206 0.05403 0.09254 0.09320 Eigenvalues --- 0.12836 0.13007 0.14914 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.16036 0.21946 0.21946 Eigenvalues --- 0.22000 0.22954 0.27698 0.29737 0.31460 Eigenvalues --- 0.35047 0.35331 0.35424 0.35500 0.36369 Eigenvalues --- 0.36453 0.36649 0.36724 0.36806 0.37841 Eigenvalues --- 0.62905 0.69381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.73117040D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07336 0.02302 -0.19724 0.10882 -0.00796 Iteration 1 RMS(Cart)= 0.00022436 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 1.11D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52893 -0.00001 0.00007 -0.00012 -0.00004 2.52888 R2 2.05217 0.00001 0.00005 -0.00001 0.00004 2.05221 R3 2.05565 0.00000 0.00004 -0.00003 0.00000 2.05566 R4 2.84818 0.00008 0.00024 0.00010 0.00034 2.84852 R5 2.06299 -0.00001 0.00002 -0.00005 -0.00002 2.06296 R6 2.93860 0.00000 0.00003 -0.00001 0.00002 2.93862 R7 2.07600 -0.00002 -0.00003 -0.00007 -0.00009 2.07590 R8 2.07927 -0.00002 -0.00006 -0.00002 -0.00008 2.07919 R9 2.84818 0.00008 0.00024 0.00010 0.00034 2.84852 R10 2.07600 -0.00002 -0.00003 -0.00007 -0.00009 2.07590 R11 2.07927 -0.00002 -0.00006 -0.00002 -0.00008 2.07919 R12 2.52893 -0.00001 0.00007 -0.00012 -0.00004 2.52888 R13 2.06299 -0.00001 0.00002 -0.00005 -0.00002 2.06296 R14 2.05217 0.00001 0.00005 -0.00001 0.00004 2.05221 R15 2.05565 0.00000 0.00004 -0.00003 0.00000 2.05566 A1 2.12937 0.00001 0.00002 0.00009 0.00011 2.12948 A2 2.12410 0.00001 0.00011 -0.00006 0.00005 2.12416 A3 2.02971 -0.00002 -0.00013 -0.00003 -0.00016 2.02954 A4 2.18530 0.00000 -0.00003 0.00002 -0.00001 2.18529 A5 2.08073 0.00003 0.00024 0.00004 0.00028 2.08101 A6 2.01710 -0.00003 -0.00021 -0.00006 -0.00026 2.01684 A7 1.96611 -0.00003 -0.00023 0.00002 -0.00021 1.96590 A8 1.91724 0.00000 0.00000 -0.00011 -0.00011 1.91712 A9 1.91847 0.00001 -0.00009 0.00009 0.00000 1.91847 A10 1.91011 0.00001 0.00004 -0.00001 0.00002 1.91014 A11 1.88627 0.00000 0.00005 0.00001 0.00006 1.88633 A12 1.86254 0.00001 0.00027 0.00000 0.00027 1.86281 A13 1.96611 -0.00003 -0.00023 0.00002 -0.00021 1.96590 A14 1.91011 0.00001 0.00004 -0.00001 0.00002 1.91014 A15 1.88627 0.00000 0.00005 0.00001 0.00006 1.88633 A16 1.91724 0.00000 0.00000 -0.00011 -0.00011 1.91712 A17 1.91847 0.00001 -0.00009 0.00009 0.00000 1.91847 A18 1.86254 0.00001 0.00027 0.00000 0.00027 1.86281 A19 2.18530 0.00000 -0.00003 0.00002 -0.00001 2.18529 A20 2.01710 -0.00003 -0.00021 -0.00006 -0.00026 2.01684 A21 2.08073 0.00003 0.00024 0.00004 0.00028 2.08101 A22 2.12937 0.00001 0.00002 0.00009 0.00011 2.12948 A23 2.12410 0.00001 0.00011 -0.00006 0.00005 2.12416 A24 2.02971 -0.00002 -0.00013 -0.00003 -0.00016 2.02954 D1 3.13437 0.00001 0.00020 0.00017 0.00037 3.13474 D2 0.00537 0.00000 0.00002 -0.00002 0.00000 0.00538 D3 -0.01124 0.00000 0.00004 -0.00005 -0.00001 -0.01125 D4 -3.14024 -0.00001 -0.00014 -0.00023 -0.00037 -3.14061 D5 -2.07187 0.00000 -0.00027 -0.00010 -0.00037 -2.07224 D6 0.06235 -0.00001 -0.00039 -0.00018 -0.00057 0.06178 D7 2.10672 0.00000 -0.00012 -0.00019 -0.00031 2.10642 D8 1.05754 0.00000 -0.00009 0.00008 -0.00001 1.05753 D9 -3.09143 0.00000 -0.00021 0.00000 -0.00021 -3.09164 D10 -1.04705 0.00001 0.00006 -0.00001 0.00005 -1.04700 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.00337 -0.00001 -0.00014 -0.00014 -0.00027 -1.00365 D13 1.01862 0.00000 0.00023 -0.00014 0.00010 1.01872 D14 1.00337 0.00001 0.00014 0.00014 0.00027 1.00365 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.11960 0.00002 0.00037 0.00000 0.00037 -1.11923 D17 -1.01862 0.00000 -0.00023 0.00014 -0.00010 -1.01872 D18 1.11960 -0.00002 -0.00037 0.00000 -0.00037 1.11923 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.07187 0.00000 0.00027 0.00010 0.00037 2.07224 D21 -1.05754 0.00000 0.00009 -0.00008 0.00001 -1.05753 D22 -0.06235 0.00001 0.00039 0.00018 0.00057 -0.06178 D23 3.09143 0.00000 0.00021 0.00000 0.00021 3.09164 D24 -2.10672 0.00000 0.00012 0.00019 0.00031 -2.10642 D25 1.04705 -0.00001 -0.00006 0.00001 -0.00005 1.04700 D26 -3.13437 -0.00001 -0.00020 -0.00017 -0.00037 -3.13474 D27 0.01124 0.00000 -0.00004 0.00005 0.00001 0.01125 D28 -0.00537 0.00000 -0.00002 0.00002 0.00000 -0.00538 D29 3.14024 0.00001 0.00014 0.00023 0.00037 3.14061 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000571 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-8.347367D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3383 -DE/DX = 0.0 ! ! R2 R(1,7) 1.086 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5072 -DE/DX = 0.0001 ! ! R5 R(2,9) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,4) 1.555 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0986 -DE/DX = 0.0 ! ! R8 R(3,11) 1.1003 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5072 -DE/DX = 0.0001 ! ! R10 R(4,12) 1.0986 -DE/DX = 0.0 ! ! R11 R(4,13) 1.1003 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3383 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0917 -DE/DX = 0.0 ! ! R14 R(6,15) 1.086 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,7) 122.0039 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.7022 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.2936 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.2083 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.2169 -DE/DX = 0.0 ! ! A6 A(3,2,9) 115.5712 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.6498 -DE/DX = 0.0 ! ! A8 A(2,3,10) 109.8495 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.9204 -DE/DX = 0.0 ! ! A10 A(4,3,10) 109.4415 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.0751 -DE/DX = 0.0 ! ! A12 A(10,3,11) 106.7155 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.6498 -DE/DX = 0.0 ! ! A14 A(3,4,12) 109.4415 -DE/DX = 0.0 ! ! A15 A(3,4,13) 108.0751 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.8495 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.9204 -DE/DX = 0.0 ! ! A18 A(12,4,13) 106.7155 -DE/DX = 0.0 ! ! A19 A(4,5,6) 125.2083 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.5712 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.2169 -DE/DX = 0.0 ! ! A22 A(5,6,15) 122.0039 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.7022 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.2936 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.5863 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) 0.3078 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -0.644 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -179.9226 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -118.7091 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) 3.5723 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) 120.7063 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) 60.5928 -DE/DX = 0.0 ! ! D9 D(9,2,3,10) -177.1258 -DE/DX = 0.0 ! ! D10 D(9,2,3,11) -59.9917 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) -57.489 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) 58.3627 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) 57.489 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -64.1483 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -58.3627 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) 64.1483 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 180.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 118.7091 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -60.5928 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -3.5723 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 177.1258 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) -120.7063 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 59.9917 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) -179.5863 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 0.644 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -0.3078 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 179.9226 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.006993 -0.225921 0.135128 2 6 0 -1.885851 0.447480 -0.148575 3 6 0 -0.562554 -0.179294 -0.505891 4 6 0 0.562554 0.179294 0.505891 5 6 0 1.885851 -0.447480 0.148575 6 6 0 3.006993 0.225921 -0.135128 7 1 0 -3.932631 0.280053 0.393011 8 1 0 -3.041180 -1.313023 0.116173 9 1 0 -1.896936 1.538625 -0.116022 10 1 0 -0.669891 -1.271190 -0.561533 11 1 0 -0.244876 0.158725 -1.503634 12 1 0 0.669891 1.271190 0.561533 13 1 0 0.244876 -0.158725 1.503634 14 1 0 1.896935 -1.538625 0.116022 15 1 0 3.932631 -0.280053 -0.393011 16 1 0 3.041180 1.313023 -0.116173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338251 0.000000 3 C 2.527521 1.507194 0.000000 4 C 3.611555 2.548516 1.555042 0.000000 5 C 4.897876 3.887799 2.548516 1.507194 0.000000 6 C 6.036989 4.897876 3.611555 2.527521 1.338251 7 H 1.085964 2.123830 3.518017 4.497731 5.868882 8 H 1.087805 2.122322 2.795692 3.919923 5.002585 9 H 2.099744 1.091687 2.209936 2.878132 4.280665 10 H 2.653295 2.145442 1.098570 2.182251 2.777511 11 H 3.234623 2.147641 1.100303 2.165769 2.763562 12 H 3.992824 2.777511 2.182251 1.098570 2.145442 13 H 3.528736 2.763562 2.165769 1.100303 2.147641 14 H 5.076620 4.280665 2.878132 2.209936 1.091687 15 H 6.959903 5.868882 4.497731 3.518017 2.123830 16 H 6.245951 5.002585 3.919923 2.795692 2.122322 6 7 8 9 10 6 C 0.000000 7 H 6.959903 0.000000 8 H 6.245951 1.846406 0.000000 9 H 5.076620 2.446870 3.081413 0.000000 10 H 3.992824 3.736707 2.466586 3.098254 0.000000 11 H 3.528736 4.148677 3.550935 2.561033 1.764327 12 H 2.653295 4.711047 4.544069 2.668183 3.085449 13 H 3.234623 4.344833 3.749082 3.176733 2.517795 14 H 2.099744 6.112950 4.943267 4.890477 2.668183 15 H 1.085964 7.924259 7.068263 6.112950 4.711047 16 H 1.087805 7.068263 6.629119 4.943267 4.544069 11 12 13 14 15 11 H 0.000000 12 H 2.517795 0.000000 13 H 3.063379 1.764327 0.000000 14 H 3.176733 3.098254 2.561033 0.000000 15 H 4.344833 3.736707 4.148677 2.446870 0.000000 16 H 3.749082 2.466586 3.550935 3.081413 1.846406 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 -3.006993 -0.225921 0.135128 2 6 0 -1.885851 0.447480 -0.148575 3 6 0 -0.562554 -0.179294 -0.505891 4 6 0 0.562554 0.179294 0.505891 5 6 0 1.885851 -0.447480 0.148575 6 6 0 3.006993 0.225921 -0.135128 7 1 0 -3.932631 0.280053 0.393011 8 1 0 -3.041180 -1.313023 0.116173 9 1 0 -1.896936 1.538625 -0.116022 10 1 0 -0.669891 -1.271190 -0.561533 11 1 0 -0.244876 0.158725 -1.503634 12 1 0 0.669891 1.271190 0.561533 13 1 0 0.244876 -0.158725 1.503634 14 1 0 1.896936 -1.538625 0.116022 15 1 0 3.932631 -0.280053 -0.393011 16 1 0 3.041180 1.313023 -0.116173 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2118967 1.3275051 1.3072425 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (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) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18545 -10.18543 -10.18323 -10.18312 -10.17255 Alpha occ. eigenvalues -- -10.17254 -0.81137 -0.77188 -0.71270 -0.63349 Alpha occ. eigenvalues -- -0.55827 -0.54958 -0.47723 -0.46110 -0.44233 Alpha occ. eigenvalues -- -0.40359 -0.40284 -0.38155 -0.35142 -0.33860 Alpha occ. eigenvalues -- -0.33001 -0.26067 -0.24744 Alpha virt. eigenvalues -- 0.01850 0.02600 0.10947 0.11311 0.12773 Alpha virt. eigenvalues -- 0.14644 0.15078 0.15755 0.18696 0.18726 Alpha virt. eigenvalues -- 0.19156 0.20509 0.24125 0.29710 0.31282 Alpha virt. eigenvalues -- 0.37512 0.37803 0.51113 0.53614 0.54640 Alpha virt. eigenvalues -- 0.55111 0.56906 0.59158 0.62544 0.62961 Alpha virt. eigenvalues -- 0.66082 0.67255 0.70883 0.71126 0.71901 Alpha virt. eigenvalues -- 0.76220 0.79265 0.81431 0.85456 0.87026 Alpha virt. eigenvalues -- 0.90302 0.90662 0.94140 0.95225 0.96393 Alpha virt. eigenvalues -- 0.96971 0.99068 1.00332 1.03507 1.14084 Alpha virt. eigenvalues -- 1.22048 1.23465 1.36533 1.37208 1.41509 Alpha virt. eigenvalues -- 1.61960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999670 0.648068 -0.038257 -0.001174 -0.000072 0.000000 2 C 0.648068 4.860331 0.346903 -0.043425 0.004861 -0.000072 3 C -0.038257 0.346903 5.139085 0.303401 -0.043425 -0.001174 4 C -0.001174 -0.043425 0.303401 5.139085 0.346903 -0.038257 5 C -0.000072 0.004861 -0.043425 0.346903 4.860331 0.648068 6 C 0.000000 -0.000072 -0.001174 -0.038257 0.648068 4.999670 7 H 0.365961 -0.026331 0.004762 -0.000107 0.000002 0.000000 8 H 0.374881 -0.040196 -0.011373 0.000190 -0.000004 0.000000 9 H -0.045464 0.370675 -0.053836 -0.002132 0.000059 0.000001 10 H -0.005185 -0.044656 0.374505 -0.041863 -0.001583 0.000086 11 H 0.000868 -0.036518 0.366590 -0.046754 0.000634 0.001688 12 H 0.000086 -0.001583 -0.041863 0.374505 -0.044656 -0.005185 13 H 0.001688 0.000634 -0.046754 0.366590 -0.036518 0.000868 14 H 0.000001 0.000059 -0.002132 -0.053836 0.370675 -0.045464 15 H 0.000000 0.000002 -0.000107 0.004762 -0.026331 0.365961 16 H 0.000000 -0.000004 0.000190 -0.011373 -0.040196 0.374881 7 8 9 10 11 12 1 C 0.365961 0.374881 -0.045464 -0.005185 0.000868 0.000086 2 C -0.026331 -0.040196 0.370675 -0.044656 -0.036518 -0.001583 3 C 0.004762 -0.011373 -0.053836 0.374505 0.366590 -0.041863 4 C -0.000107 0.000190 -0.002132 -0.041863 -0.046754 0.374505 5 C 0.000002 -0.000004 0.000059 -0.001583 0.000634 -0.044656 6 C 0.000000 0.000000 0.000001 0.000086 0.001688 -0.005185 7 H 0.581268 -0.041576 -0.007375 0.000114 -0.000208 0.000008 8 H -0.041576 0.585070 0.005558 0.006150 0.000182 0.000016 9 H -0.007375 0.005558 0.608979 0.005020 -0.002149 0.003887 10 H 0.000114 0.006150 0.005020 0.608876 -0.036570 0.005280 11 H -0.000208 0.000182 -0.002149 -0.036570 0.606986 -0.004792 12 H 0.000008 0.000016 0.003887 0.005280 -0.004792 0.608876 13 H -0.000053 0.000072 -0.000237 -0.004792 0.006209 -0.036570 14 H 0.000000 -0.000001 0.000004 0.003887 -0.000237 0.005020 15 H 0.000000 0.000000 0.000000 0.000008 -0.000053 0.000114 16 H 0.000000 0.000000 -0.000001 0.000016 0.000072 0.006150 13 14 15 16 1 C 0.001688 0.000001 0.000000 0.000000 2 C 0.000634 0.000059 0.000002 -0.000004 3 C -0.046754 -0.002132 -0.000107 0.000190 4 C 0.366590 -0.053836 0.004762 -0.011373 5 C -0.036518 0.370675 -0.026331 -0.040196 6 C 0.000868 -0.045464 0.365961 0.374881 7 H -0.000053 0.000000 0.000000 0.000000 8 H 0.000072 -0.000001 0.000000 0.000000 9 H -0.000237 0.000004 0.000000 -0.000001 10 H -0.004792 0.003887 0.000008 0.000016 11 H 0.006209 -0.000237 -0.000053 0.000072 12 H -0.036570 0.005020 0.000114 0.006150 13 H 0.606986 -0.002149 -0.000208 0.000182 14 H -0.002149 0.608979 -0.007375 0.005558 15 H -0.000208 -0.007375 0.581268 -0.041576 16 H 0.000182 0.005558 -0.041576 0.585070 Mulliken atomic charges: 1 1 C -0.301072 2 C -0.038748 3 C -0.296516 4 C -0.296516 5 C -0.038748 6 C -0.301072 7 H 0.123534 8 H 0.121031 9 H 0.117010 10 H 0.130706 11 H 0.144054 12 H 0.130706 13 H 0.144054 14 H 0.117010 15 H 0.123534 16 H 0.121031 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056506 2 C 0.078262 3 C -0.021755 4 C -0.021755 5 C 0.078262 6 C -0.056506 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 931.0759 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= -38.5764 YY= -35.9646 ZZ= -40.7964 XY= -0.1117 XZ= -1.1554 YZ= -0.0681 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1306 YY= 2.4812 ZZ= -2.3506 XY= -0.1117 XZ= -1.1554 YZ= -0.0681 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= -1048.2437 YYYY= -100.6521 ZZZZ= -84.7409 XXXY= -7.4875 XXXZ= -28.4823 YYYX= -0.6620 YYYZ= -1.0194 ZZZX= 0.1605 ZZZY= -1.9783 XXYY= -188.8952 XXZZ= -217.9452 YYZZ= -33.4879 XXYZ= 1.6388 YYXZ= -0.4021 ZZXY= -0.8606 N-N= 2.109999067413D+02 E-N=-9.647393951891D+02 KE= 2.331488810992D+02 Symmetry AG KE= 1.181511713949D+02 Symmetry AU KE= 1.149977097042D+02 1|1|UNPC-CHWS-265|FOpt|RB3LYP|6-31G|C6H10|AM4010|26-Nov-2012|0||# opt b3lyp/6-31g geom=connectivity||Reac_app_opt_631g||0,1|C,-3.0069932776, -0.2259208832,0.1351278349|C,-1.8858508472,0.447479712,-0.1485750378|C ,-0.5625539687,-0.1792939859,-0.5058912087|C,0.5625539683,0.1792939859 ,0.5058912092|C,1.8858508467,-0.447479712,0.1485750383|C,3.0069932772, 0.2259208832,-0.1351278345|H,-3.9326308086,0.280052845,0.3930105713|H, -3.0411804792,-1.3130234794,0.1161729569|H,-1.8969355004,1.5386247678, -0.1160219687|H,-0.6698911021,-1.2711904848,-0.5615332114|H,-0.2448758 071,0.1587246678,-1.5036337215|H,0.6698911017,1.2711904848,0.561533211 8|H,0.2448758066,-0.1587246678,1.5036337219|H,1.8969355,-1.5386247678, 0.1160219692|H,3.9326308082,-0.280052845,-0.3930105708|H,3.0411804788, 1.3130234794,-0.1161729564||Version=EM64W-G09RevC.01|State=1-AG|HF=-23 4.5596967|RMSD=3.816e-009|RMSF=4.479e-005|Dipole=0.,0.,0.|Quadrupole=- 0.0971046,1.8447166,-1.747612,-0.0830142,-0.8589999,-0.0506602|PG=CI [ X(C6H10)]||@ ON A CLEAR DISK YOU CAN SEEK FOREVER. Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 18:07:59 2012.