Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2980. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Jan-2016 ****************************************** %chk=H:\Transition structures experiment\OTRAP(f) Default route: MaxDisk=10GB ----------------------------------------------------------- # opt b3lyp/6-31g geom=connectivity integral=grid=ultrafine ----------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.54387 0.16975 -0.5274 H 0.21005 -0.19759 -1.49283 H 0.64951 1.24674 -0.60256 C -0.54387 -0.16975 0.5274 H -0.64951 -1.24674 0.60256 H -0.21005 0.19759 1.49283 C -1.8702 0.45418 0.16909 H -1.89026 1.53091 0.16536 C 1.8702 -0.45418 -0.16909 H 1.89026 -1.53091 -0.16536 C -2.95624 -0.21895 -0.14653 H -2.97488 -1.29341 -0.15382 H -3.87296 0.27455 -0.40775 C 2.95624 0.21895 0.14653 H 2.97488 1.29341 0.15382 H 3.87296 -0.27455 0.40775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 estimate D2E/DX2 ! ! R2 R(1,3) 1.0848 estimate D2E/DX2 ! ! R3 R(1,4) 1.5528 estimate D2E/DX2 ! ! R4 R(1,9) 1.5089 estimate D2E/DX2 ! ! R5 R(4,5) 1.0848 estimate D2E/DX2 ! ! R6 R(4,6) 1.0856 estimate D2E/DX2 ! ! R7 R(4,7) 1.5089 estimate D2E/DX2 ! ! R8 R(7,8) 1.0769 estimate D2E/DX2 ! ! R9 R(7,11) 1.3161 estimate D2E/DX2 ! ! R10 R(9,10) 1.0769 estimate D2E/DX2 ! ! R11 R(9,14) 1.3161 estimate D2E/DX2 ! ! R12 R(11,12) 1.0746 estimate D2E/DX2 ! ! R13 R(11,13) 1.0734 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.715 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.3445 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.9726 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4122 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.9612 estimate D2E/DX2 ! ! A6 A(4,1,9) 111.3488 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4122 estimate D2E/DX2 ! ! A8 A(1,4,6) 108.3445 estimate D2E/DX2 ! ! A9 A(1,4,7) 111.3488 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.715 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.9612 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.9726 estimate D2E/DX2 ! ! A13 A(4,7,8) 115.5065 estimate D2E/DX2 ! ! A14 A(4,7,11) 124.8058 estimate D2E/DX2 ! ! A15 A(8,7,11) 119.6797 estimate D2E/DX2 ! ! A16 A(1,9,10) 115.5065 estimate D2E/DX2 ! ! A17 A(1,9,14) 124.8058 estimate D2E/DX2 ! ! A18 A(10,9,14) 119.6797 estimate D2E/DX2 ! ! A19 A(7,11,12) 121.8227 estimate D2E/DX2 ! ! A20 A(7,11,13) 121.8675 estimate D2E/DX2 ! ! A21 A(12,11,13) 116.3095 estimate D2E/DX2 ! ! A22 A(9,14,15) 121.8227 estimate D2E/DX2 ! ! A23 A(9,14,16) 121.8675 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3095 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 62.8228 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -58.9374 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -62.8228 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 58.2398 estimate D2E/DX2 ! ! D7 D(9,1,4,5) -58.2398 estimate D2E/DX2 ! ! D8 D(9,1,4,6) 58.9374 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -55.8156 estimate D2E/DX2 ! ! D11 D(2,1,9,14) 125.2257 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -174.2692 estimate D2E/DX2 ! ! D13 D(3,1,9,14) 6.7722 estimate D2E/DX2 ! ! D14 D(4,1,9,10) 64.2899 estimate D2E/DX2 ! ! D15 D(4,1,9,14) -114.6688 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -64.2899 estimate D2E/DX2 ! ! D17 D(1,4,7,11) 114.6688 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 174.2692 estimate D2E/DX2 ! ! D19 D(5,4,7,11) -6.7722 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 55.8156 estimate D2E/DX2 ! ! D21 D(6,4,7,11) -125.2257 estimate D2E/DX2 ! ! D22 D(4,7,11,12) 1.0921 estimate D2E/DX2 ! ! D23 D(4,7,11,13) -179.1081 estimate D2E/DX2 ! ! D24 D(8,7,11,12) -179.9897 estimate D2E/DX2 ! ! D25 D(8,7,11,13) -0.1899 estimate D2E/DX2 ! ! D26 D(1,9,14,15) -1.0921 estimate D2E/DX2 ! ! D27 D(1,9,14,16) 179.1081 estimate D2E/DX2 ! ! D28 D(10,9,14,15) 179.9897 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 0.1899 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543872 0.169748 -0.527397 2 1 0 0.210047 -0.197587 -1.492832 3 1 0 0.649511 1.246742 -0.602559 4 6 0 -0.543872 -0.169748 0.527397 5 1 0 -0.649511 -1.246742 0.602559 6 1 0 -0.210047 0.197587 1.492832 7 6 0 -1.870201 0.454176 0.169087 8 1 0 -1.890260 1.530907 0.165356 9 6 0 1.870201 -0.454176 -0.169087 10 1 0 1.890260 -1.530907 -0.165356 11 6 0 -2.956243 -0.218949 -0.146530 12 1 0 -2.974882 -1.293409 -0.153823 13 1 0 -3.872959 0.274552 -0.407748 14 6 0 2.956243 0.218949 0.146530 15 1 0 2.974882 1.293409 0.153823 16 1 0 3.872959 -0.274552 0.407748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085559 0.000000 3 H 1.084769 1.752655 0.000000 4 C 1.552751 2.156501 2.169656 0.000000 5 H 2.169656 2.496043 3.058959 1.084769 0.000000 6 H 2.156501 3.040860 2.496043 1.085559 1.752655 7 C 2.528584 2.741204 2.751825 1.508912 2.138014 8 H 2.873614 3.185681 2.668497 2.199104 3.073424 9 C 1.508912 2.138749 2.138014 2.528584 2.751825 10 H 2.199104 2.522508 3.073424 2.873614 2.668497 11 C 3.542168 3.440695 3.918887 2.505221 2.634105 12 H 3.829101 3.624575 4.448590 2.763418 2.445740 13 H 4.419694 4.251031 4.629885 3.486361 3.704818 14 C 2.505221 3.225307 2.634105 3.542168 3.918887 15 H 2.763418 3.546668 2.445740 3.829101 4.448590 16 H 3.486361 4.127354 3.704818 4.419694 4.629885 6 7 8 9 10 6 H 0.000000 7 C 2.138749 0.000000 8 H 2.522508 1.076924 0.000000 9 C 2.741204 3.863944 4.265380 0.000000 10 H 3.185681 4.265380 4.876105 1.076924 0.000000 11 C 3.225307 1.316131 2.072581 4.832225 5.020974 12 H 3.546668 2.092521 3.042210 4.917252 4.870948 13 H 4.127354 2.091900 2.416189 5.794125 6.044264 14 C 3.440695 4.832225 5.020974 1.316131 2.072581 15 H 3.624575 4.917252 4.870948 2.092521 3.042210 16 H 4.251031 5.794125 6.044264 2.091900 2.416189 11 12 13 14 15 11 C 0.000000 12 H 1.074646 0.000000 13 H 1.073381 1.824698 0.000000 14 C 5.935919 6.128269 6.851884 0.000000 15 H 6.128269 6.495072 6.945959 1.074646 0.000000 16 H 6.851884 6.945959 7.808059 1.073381 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543872 0.169748 -0.527397 2 1 0 0.210047 -0.197587 -1.492832 3 1 0 0.649511 1.246742 -0.602559 4 6 0 -0.543872 -0.169748 0.527397 5 1 0 -0.649511 -1.246742 0.602559 6 1 0 -0.210047 0.197587 1.492832 7 6 0 -1.870201 0.454176 0.169087 8 1 0 -1.890260 1.530907 0.165356 9 6 0 1.870201 -0.454176 -0.169087 10 1 0 1.890260 -1.530907 -0.165356 11 6 0 -2.956243 -0.218949 -0.146530 12 1 0 -2.974882 -1.293409 -0.153823 13 1 0 -3.872959 0.274552 -0.407748 14 6 0 2.956243 0.218949 0.146530 15 1 0 2.974882 1.293409 0.153823 16 1 0 3.872959 -0.274552 0.407748 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053266 1.3639166 1.3466840 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0976918978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.13D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (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. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557110370 A.U. after 12 cycles NFock= 12 Conv=0.30D-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 -10.16621 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 -- -0.32687 -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 0.24119 0.29807 0.31772 Alpha virt. eigenvalues -- 0.37881 0.38373 0.50823 0.52696 0.54484 Alpha virt. eigenvalues -- 0.55120 0.57350 0.59561 0.62663 0.62793 Alpha virt. eigenvalues -- 0.66327 0.67513 0.70956 0.71517 0.73281 Alpha virt. eigenvalues -- 0.77172 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 1.37365 1.39248 1.43268 Alpha virt. eigenvalues -- 1.62234 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.131046 0.367686 0.376183 0.309624 -0.042008 -0.046207 2 H 0.367686 0.605484 -0.037030 -0.046207 -0.005063 0.006436 3 H 0.376183 -0.037030 0.608175 -0.042008 0.005579 -0.005063 4 C 0.309624 -0.046207 -0.042008 5.131046 0.376183 0.367686 5 H -0.042008 -0.005063 0.005579 0.376183 0.608175 -0.037030 6 H -0.046207 0.006436 -0.005063 0.367686 -0.037030 0.605484 7 C -0.046907 0.000394 -0.001759 0.350108 -0.044648 -0.035321 8 H -0.001977 -0.000254 0.003855 -0.054054 0.005201 -0.002631 9 C 0.350108 -0.035321 -0.044648 -0.046907 -0.001759 0.000394 10 H -0.054054 -0.002631 0.005201 -0.001977 0.003855 -0.000254 11 C -0.002062 0.002112 0.000081 -0.039164 -0.005619 0.001565 12 H 0.000237 0.000114 0.000021 -0.012801 0.006373 0.000213 13 H -0.000118 -0.000073 0.000009 0.005277 0.000116 -0.000234 14 C -0.039164 0.001565 -0.005619 -0.002062 0.000081 0.002112 15 H -0.012801 0.000213 0.006373 0.000237 0.000021 0.000114 16 H 0.005277 -0.000234 0.000116 -0.000118 0.000009 -0.000073 7 8 9 10 11 12 1 C -0.046907 -0.001977 0.350108 -0.054054 -0.002062 0.000237 2 H 0.000394 -0.000254 -0.035321 -0.002631 0.002112 0.000114 3 H -0.001759 0.003855 -0.044648 0.005201 0.000081 0.000021 4 C 0.350108 -0.054054 -0.046907 -0.001977 -0.039164 -0.012801 5 H -0.044648 0.005201 -0.001759 0.003855 -0.005619 0.006373 6 H -0.035321 -0.002631 0.000394 -0.000254 0.001565 0.000213 7 C 4.843991 0.372551 0.005392 0.000041 0.660010 -0.040951 8 H 0.372551 0.610768 0.000041 0.000004 -0.047342 0.006136 9 C 0.005392 0.000041 4.843991 0.372551 -0.000057 -0.000009 10 H 0.000041 0.000004 0.372551 0.610768 0.000002 -0.000001 11 C 0.660010 -0.047342 -0.000057 0.000002 4.985725 0.377152 12 H -0.040951 0.006136 -0.000009 -0.000001 0.377152 0.586810 13 H -0.026518 -0.008333 0.000003 0.000000 0.367118 -0.043008 14 C -0.000057 0.000002 0.660010 -0.047342 -0.000001 0.000000 15 H -0.000009 -0.000001 -0.040951 0.006136 0.000000 0.000000 16 H 0.000003 0.000000 -0.026518 -0.008333 0.000000 0.000000 13 14 15 16 1 C -0.000118 -0.039164 -0.012801 0.005277 2 H -0.000073 0.001565 0.000213 -0.000234 3 H 0.000009 -0.005619 0.006373 0.000116 4 C 0.005277 -0.002062 0.000237 -0.000118 5 H 0.000116 0.000081 0.000021 0.000009 6 H -0.000234 0.002112 0.000114 -0.000073 7 C -0.026518 -0.000057 -0.000009 0.000003 8 H -0.008333 0.000002 -0.000001 0.000000 9 C 0.000003 0.660010 -0.040951 -0.026518 10 H 0.000000 -0.047342 0.006136 -0.008333 11 C 0.367118 -0.000001 0.000000 0.000000 12 H -0.043008 0.000000 0.000000 0.000000 13 H 0.584150 0.000000 0.000000 0.000000 14 C 0.000000 4.985725 0.377152 0.367118 15 H 0.000000 0.377152 0.586810 -0.043008 16 H 0.000000 0.367118 -0.043008 0.584150 Mulliken charges: 1 1 C -0.294863 2 H 0.142809 3 H 0.130534 4 C -0.294863 5 H 0.130534 6 H 0.142809 7 C -0.036319 8 H 0.116034 9 C -0.036319 10 H 0.116034 11 C -0.299518 12 H 0.119713 13 H 0.121611 14 C -0.299518 15 H 0.119713 16 H 0.121611 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021520 4 C -0.021520 7 C 0.079715 9 C 0.079715 11 C -0.058195 14 C -0.058195 Electronic spatial extent (au): = 908.6224 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= 1.1942 YZ= 0.2258 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3186 YY= 2.5067 ZZ= -2.1882 XY= -0.1816 XZ= 1.1942 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= -1020.4526 YYYY= -99.1422 ZZZZ= -86.6867 XXXY= -6.2222 XXXZ= 27.8847 YYYX= 0.8871 YYYZ= 0.2679 ZZZX= -0.0805 ZZZY= 1.0337 XXYY= -183.2507 XXZZ= -210.5505 YYZZ= -33.2329 XXYZ= -1.0771 YYXZ= 0.3240 ZZXY= -0.1043 N-N= 2.130976918978D+02 E-N=-9.692043625445D+02 KE= 2.334763593760D+02 Symmetry AG KE= 1.183180160034D+02 Symmetry AU KE= 1.151583433725D+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 0.004743453 -0.007998377 0.010233004 2 1 -0.003110931 -0.002142033 -0.008087037 3 1 0.000841271 0.008519835 -0.001349165 4 6 -0.004743453 0.007998377 -0.010233004 5 1 -0.000841271 -0.008519835 0.001349165 6 1 0.003110931 0.002142033 0.008087037 7 6 0.021748854 0.002462007 0.007953116 8 1 0.000154775 0.010186850 -0.000097103 9 6 -0.021748854 -0.002462007 -0.007953116 10 1 -0.000154775 -0.010186850 0.000097103 11 6 -0.015610375 -0.007928951 -0.004397573 12 1 -0.000592361 -0.009454268 -0.000100408 13 1 -0.008302318 0.003601947 -0.002453696 14 6 0.015610375 0.007928951 0.004397573 15 1 0.000592361 0.009454268 0.000100408 16 1 0.008302318 -0.003601947 0.002453696 ------------------------------------------------------------------- Cartesian Forces: Max 0.021748854 RMS 0.007894249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028936405 RMS 0.006194006 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=-5.37027258D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03026733 RMS(Int)= 0.00010052 Iteration 2 RMS(Cart)= 0.00009915 RMS(Int)= 0.00001787 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001787 ClnCor: largest displacement from symmetrization is 1.11D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05141 0.00887 0.00000 0.02474 0.02474 2.07615 R2 2.04992 0.00863 0.00000 0.02401 0.02401 2.07393 R3 2.93427 0.00352 0.00000 0.01260 0.01260 2.94687 R4 2.85143 0.00160 0.00000 0.00501 0.00501 2.85644 R5 2.04992 0.00863 0.00000 0.02401 0.02401 2.07393 R6 2.05141 0.00887 0.00000 0.02474 0.02474 2.07615 R7 2.85143 0.00160 0.00000 0.00501 0.00501 2.85644 R8 2.03509 0.01018 0.00000 0.02759 0.02759 2.06268 R9 2.48713 0.02894 0.00000 0.04561 0.04561 2.53274 R10 2.03509 0.01018 0.00000 0.02759 0.02759 2.06268 R11 2.48713 0.02894 0.00000 0.04561 0.04561 2.53274 R12 2.03079 0.00946 0.00000 0.02545 0.02545 2.05624 R13 2.02840 0.00934 0.00000 0.02502 0.02502 2.05342 R14 2.03079 0.00946 0.00000 0.02545 0.02545 2.05624 R15 2.02840 0.00934 0.00000 0.02502 0.02502 2.05342 A1 1.87998 -0.00002 0.00000 -0.01012 -0.01015 1.86983 A2 1.89097 -0.00126 0.00000 -0.00596 -0.00601 1.88496 A3 1.91938 -0.00056 0.00000 0.00057 0.00056 1.91995 A4 1.90960 -0.00052 0.00000 0.00009 0.00005 1.90966 A5 1.91918 -0.00122 0.00000 -0.00387 -0.00392 1.91527 A6 1.94340 0.00347 0.00000 0.01833 0.01829 1.96170 A7 1.90960 -0.00052 0.00000 0.00009 0.00005 1.90966 A8 1.89097 -0.00126 0.00000 -0.00596 -0.00601 1.88496 A9 1.94340 0.00347 0.00000 0.01833 0.01829 1.96170 A10 1.87998 -0.00002 0.00000 -0.01012 -0.01015 1.86983 A11 1.91918 -0.00122 0.00000 -0.00387 -0.00392 1.91527 A12 1.91938 -0.00056 0.00000 0.00057 0.00056 1.91995 A13 2.01597 -0.00117 0.00000 -0.00572 -0.00572 2.01025 A14 2.17827 0.00170 0.00000 0.00753 0.00753 2.18580 A15 2.08880 -0.00053 0.00000 -0.00182 -0.00182 2.08699 A16 2.01597 -0.00117 0.00000 -0.00572 -0.00572 2.01025 A17 2.17827 0.00170 0.00000 0.00753 0.00753 2.18580 A18 2.08880 -0.00053 0.00000 -0.00182 -0.00182 2.08699 A19 2.12621 0.00004 0.00000 0.00025 0.00025 2.12646 A20 2.12699 0.00077 0.00000 0.00467 0.00467 2.13166 A21 2.02998 -0.00081 0.00000 -0.00492 -0.00492 2.02506 A22 2.12621 0.00004 0.00000 0.00025 0.00025 2.12646 A23 2.12699 0.00077 0.00000 0.00467 0.00467 2.13166 A24 2.02998 -0.00081 0.00000 -0.00492 -0.00492 2.02506 D1 1.09646 0.00103 0.00000 0.01544 0.01543 1.11190 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.02865 0.00064 0.00000 0.00821 0.00818 -1.02048 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.09646 -0.00103 0.00000 -0.01544 -0.01543 -1.11190 D6 1.01648 -0.00039 0.00000 -0.00723 -0.00726 1.00922 D7 -1.01648 0.00039 0.00000 0.00723 0.00726 -1.00922 D8 1.02865 -0.00064 0.00000 -0.00821 -0.00818 1.02048 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.97417 -0.00060 0.00000 -0.01716 -0.01717 -0.99134 D11 2.18560 -0.00058 0.00000 -0.01626 -0.01627 2.16933 D12 -3.04157 0.00051 0.00000 -0.00273 -0.00273 -3.04430 D13 0.11820 0.00053 0.00000 -0.00183 -0.00183 0.11636 D14 1.12207 -0.00031 0.00000 -0.01240 -0.01238 1.10969 D15 -2.00135 -0.00029 0.00000 -0.01150 -0.01148 -2.01283 D16 -1.12207 0.00031 0.00000 0.01240 0.01238 -1.10969 D17 2.00135 0.00029 0.00000 0.01150 0.01148 2.01283 D18 3.04157 -0.00051 0.00000 0.00273 0.00273 3.04430 D19 -0.11820 -0.00053 0.00000 0.00183 0.00183 -0.11636 D20 0.97417 0.00060 0.00000 0.01716 0.01717 0.99134 D21 -2.18560 0.00058 0.00000 0.01626 0.01627 -2.16933 D22 0.01906 0.00008 0.00000 0.00242 0.00242 0.02148 D23 -3.12603 0.00008 0.00000 0.00237 0.00237 -3.12365 D24 -3.14141 0.00006 0.00000 0.00145 0.00145 -3.13996 D25 -0.00331 0.00006 0.00000 0.00141 0.00141 -0.00191 D26 -0.01906 -0.00008 0.00000 -0.00242 -0.00242 -0.02148 D27 3.12603 -0.00008 0.00000 -0.00237 -0.00237 3.12365 D28 3.14141 -0.00006 0.00000 -0.00145 -0.00145 3.13996 D29 0.00331 -0.00006 0.00000 -0.00141 -0.00141 0.00191 Item Value Threshold Converged? Maximum Force 0.028936 0.000450 NO RMS Force 0.006194 0.000300 NO Maximum Displacement 0.100234 0.001800 NO RMS Displacement 0.030257 0.001200 NO Predicted change in Energy=-2.724274D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.554587 0.168432 -0.521545 2 1 0 0.219075 -0.194003 -1.502925 3 1 0 0.663670 1.257709 -0.599169 4 6 0 -0.554587 -0.168432 0.521545 5 1 0 -0.663670 -1.257709 0.599169 6 1 0 -0.219075 0.194003 1.502925 7 6 0 -1.885896 0.453981 0.167926 8 1 0 -1.901120 1.545379 0.161212 9 6 0 1.885896 -0.453981 -0.167926 10 1 0 1.901120 -1.545379 -0.161212 11 6 0 -2.997929 -0.225055 -0.146094 12 1 0 -3.024481 -1.312838 -0.149676 13 1 0 -3.926001 0.275421 -0.408682 14 6 0 2.997929 0.225055 0.146094 15 1 0 3.024481 1.312838 0.149676 16 1 0 3.926001 -0.275421 0.408682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098651 0.000000 3 H 1.097474 1.766892 0.000000 4 C 1.559417 2.167414 2.184955 0.000000 5 H 2.184955 2.515851 3.086288 1.097474 0.000000 6 H 2.167414 3.062296 2.515851 1.098651 1.766892 7 C 2.552032 2.764513 2.781133 1.511564 2.147019 8 H 2.897005 3.207808 2.690554 2.209103 3.095221 9 C 1.511564 2.151302 2.147019 2.552032 2.781133 10 H 2.209103 2.540803 3.095221 2.897005 2.690554 11 C 3.593907 3.491571 3.976326 2.533548 2.659052 12 H 3.891295 3.688324 4.517988 2.803672 2.477345 13 H 4.483286 4.312700 4.697473 3.525444 3.742867 14 C 2.533548 3.258358 2.659052 3.593907 3.976326 15 H 2.803672 3.587752 2.477345 3.891295 4.517988 16 H 3.525444 4.171590 3.742867 4.483286 4.697473 6 7 8 9 10 6 H 0.000000 7 C 2.151302 0.000000 8 H 2.540803 1.091524 0.000000 9 C 2.764513 3.894047 4.295027 0.000000 10 H 3.207808 4.295027 4.910577 1.091524 0.000000 11 C 3.258358 1.340267 2.105199 4.889236 5.073871 12 H 3.587752 2.125770 3.086745 4.984954 4.931101 13 H 4.171590 2.127531 2.457176 5.862434 6.109983 14 C 3.491571 4.889236 5.073871 1.340267 2.105199 15 H 3.688324 4.984954 4.931101 2.125770 3.086745 16 H 4.312700 5.862434 6.109983 2.127531 2.457176 11 12 13 14 15 11 C 0.000000 12 H 1.088113 0.000000 13 H 1.086621 1.844556 0.000000 14 C 6.019824 6.222702 6.946302 0.000000 15 H 6.222702 6.601040 7.049624 1.088113 0.000000 16 H 6.946302 7.049624 7.913623 1.086621 1.844556 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.554587 0.168432 -0.521545 2 1 0 0.219075 -0.194003 -1.502925 3 1 0 0.663670 1.257709 -0.599169 4 6 0 -0.554587 -0.168432 0.521545 5 1 0 -0.663670 -1.257709 0.599169 6 1 0 -0.219075 0.194003 1.502925 7 6 0 -1.885896 0.453981 0.167926 8 1 0 -1.901120 1.545379 0.161212 9 6 0 1.885896 -0.453981 -0.167926 10 1 0 1.901120 -1.545379 -0.161212 11 6 0 -2.997929 -0.225055 -0.146094 12 1 0 -3.024481 -1.312838 -0.149676 13 1 0 -3.926001 0.275421 -0.408682 14 6 0 2.997929 0.225055 0.146094 15 1 0 3.024481 1.312838 0.149676 16 1 0 3.926001 -0.275421 0.408682 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8109999 1.3312232 1.3133940 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.8388619804 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTRAP(f).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000243 0.000144 -0.000310 Ang= 0.05 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 (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559604930 A.U. after 10 cycles NFock= 10 Conv=0.83D-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 0.001445128 -0.001212275 0.002457809 2 1 -0.000009622 0.000177657 -0.000690442 3 1 -0.000296707 0.000516402 -0.000275053 4 6 -0.001445128 0.001212275 -0.002457809 5 1 0.000296707 -0.000516402 0.000275053 6 1 0.000009622 -0.000177657 0.000690442 7 6 0.000553774 -0.001823587 -0.000034537 8 1 -0.000739620 0.000000141 -0.000402177 9 6 -0.000553774 0.001823587 0.000034537 10 1 0.000739620 -0.000000141 0.000402177 11 6 0.001377127 0.001217986 0.000511166 12 1 0.000461488 0.000177001 0.000050166 13 1 0.000480117 0.000194779 0.000313190 14 6 -0.001377127 -0.001217986 -0.000511166 15 1 -0.000461488 -0.000177001 -0.000050166 16 1 -0.000480117 -0.000194779 -0.000313190 ------------------------------------------------------------------- Cartesian Forces: Max 0.002457809 RMS 0.000892895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002934162 RMS 0.000715622 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= -2.49D-03 DEPred=-2.72D-03 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 5.0454D-01 3.6163D-01 Trust test= 9.16D-01 RLast= 1.21D-01 DXMaxT set to 3.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01718 0.01718 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04077 Eigenvalues --- 0.04078 0.05389 0.05419 0.09266 0.09266 Eigenvalues --- 0.12799 0.12814 0.15977 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16068 0.21941 0.21957 Eigenvalues --- 0.22000 0.22093 0.27537 0.31190 0.31460 Eigenvalues --- 0.34746 0.35331 0.35384 0.35424 0.36361 Eigenvalues --- 0.36369 0.36649 0.36681 0.36806 0.37127 Eigenvalues --- 0.62905 0.68084 RFO step: Lambda=-9.82033198D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.05275. Iteration 1 RMS(Cart)= 0.00827739 RMS(Int)= 0.00002693 Iteration 2 RMS(Cart)= 0.00003626 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000297 ClnCor: largest displacement from symmetrization is 1.38D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07615 0.00056 -0.00131 0.00317 0.00186 2.07801 R2 2.07393 0.00050 -0.00127 0.00296 0.00169 2.07562 R3 2.94687 -0.00147 -0.00066 -0.00425 -0.00492 2.94196 R4 2.85644 -0.00208 -0.00026 -0.00592 -0.00618 2.85026 R5 2.07393 0.00050 -0.00127 0.00296 0.00169 2.07562 R6 2.07615 0.00056 -0.00131 0.00317 0.00186 2.07801 R7 2.85644 -0.00208 -0.00026 -0.00592 -0.00618 2.85026 R8 2.06268 0.00001 -0.00146 0.00189 0.00044 2.06312 R9 2.53274 -0.00293 -0.00241 -0.00131 -0.00372 2.52902 R10 2.06268 0.00001 -0.00146 0.00189 0.00044 2.06312 R11 2.53274 -0.00293 -0.00241 -0.00131 -0.00372 2.52902 R12 2.05624 -0.00019 -0.00134 0.00123 -0.00012 2.05612 R13 2.05342 -0.00040 -0.00132 0.00067 -0.00065 2.05276 R14 2.05624 -0.00019 -0.00134 0.00123 -0.00012 2.05612 R15 2.05342 -0.00040 -0.00132 0.00067 -0.00065 2.05276 A1 1.86983 -0.00023 0.00054 -0.00416 -0.00362 1.86621 A2 1.88496 0.00018 0.00032 0.00042 0.00074 1.88571 A3 1.91995 -0.00008 -0.00003 -0.00071 -0.00074 1.91921 A4 1.90966 -0.00008 0.00000 -0.00013 -0.00014 1.90952 A5 1.91527 0.00026 0.00021 0.00257 0.00278 1.91805 A6 1.96170 -0.00006 -0.00097 0.00168 0.00071 1.96241 A7 1.90966 -0.00008 0.00000 -0.00013 -0.00014 1.90952 A8 1.88496 0.00018 0.00032 0.00042 0.00074 1.88571 A9 1.96170 -0.00006 -0.00097 0.00168 0.00071 1.96241 A10 1.86983 -0.00023 0.00054 -0.00416 -0.00362 1.86621 A11 1.91527 0.00026 0.00021 0.00257 0.00278 1.91805 A12 1.91995 -0.00008 -0.00003 -0.00071 -0.00074 1.91921 A13 2.01025 0.00104 0.00030 0.00549 0.00579 2.01604 A14 2.18580 -0.00039 -0.00040 -0.00118 -0.00158 2.18422 A15 2.08699 -0.00065 0.00010 -0.00425 -0.00415 2.08283 A16 2.01025 0.00104 0.00030 0.00549 0.00579 2.01604 A17 2.18580 -0.00039 -0.00040 -0.00118 -0.00158 2.18422 A18 2.08699 -0.00065 0.00010 -0.00425 -0.00415 2.08283 A19 2.12646 -0.00033 -0.00001 -0.00194 -0.00196 2.12450 A20 2.13166 -0.00027 -0.00025 -0.00130 -0.00155 2.13011 A21 2.02506 0.00060 0.00026 0.00324 0.00350 2.02856 A22 2.12646 -0.00033 -0.00001 -0.00194 -0.00196 2.12450 A23 2.13166 -0.00027 -0.00025 -0.00130 -0.00155 2.13011 A24 2.02506 0.00060 0.00026 0.00324 0.00350 2.02856 D1 1.11190 0.00022 -0.00081 0.00478 0.00397 1.11586 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.02048 -0.00002 -0.00043 0.00046 0.00003 -1.02044 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.11190 -0.00022 0.00081 -0.00478 -0.00397 -1.11586 D6 1.00922 -0.00023 0.00038 -0.00432 -0.00393 1.00529 D7 -1.00922 0.00023 -0.00038 0.00432 0.00393 -1.00529 D8 1.02048 0.00002 0.00043 -0.00046 -0.00003 1.02044 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.99134 -0.00018 0.00091 -0.01491 -0.01400 -1.00534 D11 2.16933 -0.00024 0.00086 -0.01874 -0.01788 2.15145 D12 -3.04430 0.00000 0.00014 -0.01095 -0.01080 -3.05510 D13 0.11636 -0.00007 0.00010 -0.01478 -0.01468 0.10168 D14 1.10969 -0.00005 0.00065 -0.01375 -0.01309 1.09660 D15 -2.01283 -0.00011 0.00061 -0.01757 -0.01697 -2.02981 D16 -1.10969 0.00005 -0.00065 0.01375 0.01309 -1.09660 D17 2.01283 0.00011 -0.00061 0.01757 0.01697 2.02981 D18 3.04430 0.00000 -0.00014 0.01095 0.01080 3.05510 D19 -0.11636 0.00007 -0.00010 0.01478 0.01468 -0.10168 D20 0.99134 0.00018 -0.00091 0.01491 0.01400 1.00534 D21 -2.16933 0.00024 -0.00086 0.01874 0.01788 -2.15145 D22 0.02148 -0.00011 -0.00013 -0.00391 -0.00403 0.01745 D23 -3.12365 -0.00019 -0.00013 -0.00636 -0.00648 -3.13013 D24 -3.13996 -0.00002 -0.00008 0.00017 0.00009 -3.13987 D25 -0.00191 -0.00011 -0.00007 -0.00228 -0.00236 -0.00426 D26 -0.02148 0.00011 0.00013 0.00391 0.00403 -0.01745 D27 3.12365 0.00019 0.00013 0.00636 0.00648 3.13013 D28 3.13996 0.00002 0.00008 -0.00017 -0.00009 3.13987 D29 0.00191 0.00011 0.00007 0.00228 0.00236 0.00426 Item Value Threshold Converged? Maximum Force 0.002934 0.000450 NO RMS Force 0.000716 0.000300 NO Maximum Displacement 0.024420 0.001800 NO RMS Displacement 0.008282 0.001200 NO Predicted change in Energy=-5.878287D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556559 0.171192 -0.516580 2 1 0 0.226395 -0.184415 -1.503360 3 1 0 0.664075 1.261868 -0.589254 4 6 0 -0.556559 -0.171192 0.516580 5 1 0 -0.664075 -1.261868 0.589254 6 1 0 -0.226395 0.184415 1.503360 7 6 0 -1.883056 0.452835 0.161692 8 1 0 -1.900612 1.544366 0.148290 9 6 0 1.883056 -0.452835 -0.161692 10 1 0 1.900612 -1.544366 -0.148290 11 6 0 -2.996086 -0.224655 -0.143626 12 1 0 -3.022686 -1.312378 -0.140923 13 1 0 -3.923871 0.277605 -0.402363 14 6 0 2.996086 0.224655 0.143626 15 1 0 3.022686 1.312378 0.140923 16 1 0 3.923871 -0.277605 0.402363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099637 0.000000 3 H 1.098369 1.766037 0.000000 4 C 1.556816 2.166414 2.183226 0.000000 5 H 2.183226 2.516521 3.085791 1.098369 0.000000 6 H 2.166414 3.062911 2.516521 1.099637 1.766037 7 C 2.547763 2.761933 2.776027 1.508293 2.146842 8 H 2.892291 3.200124 2.683542 2.210262 3.098132 9 C 1.508293 2.148638 2.146842 2.547763 2.776027 10 H 2.210262 2.547290 3.098132 2.892291 2.683542 11 C 3.594034 3.497840 3.975565 2.527850 2.655410 12 H 3.892697 3.699333 4.518843 2.795782 2.469565 13 H 4.483148 4.318607 4.696056 3.519185 3.738923 14 C 2.527850 3.248244 2.655410 3.594034 3.975565 15 H 2.795782 3.572575 2.469565 3.892697 4.518843 16 H 3.519185 4.160744 3.738923 4.483148 4.696056 6 7 8 9 10 6 H 0.000000 7 C 2.148638 0.000000 8 H 2.547290 1.091754 0.000000 9 C 2.761933 3.886954 4.289644 0.000000 10 H 3.200124 4.289644 4.906887 1.091754 0.000000 11 C 3.248244 1.338301 2.101122 4.884508 5.071422 12 H 3.572575 2.122807 3.082804 4.980516 4.928766 13 H 4.160744 2.124568 2.449791 5.857632 6.108087 14 C 3.497840 4.884508 5.071422 1.338301 2.101122 15 H 3.699333 4.980516 4.928766 2.122807 3.082804 16 H 4.318607 5.857632 6.108087 2.124568 2.449791 11 12 13 14 15 11 C 0.000000 12 H 1.088052 0.000000 13 H 1.086275 1.846221 0.000000 14 C 6.015856 6.218445 6.941665 0.000000 15 H 6.218445 6.596612 7.044186 1.088052 0.000000 16 H 6.941665 7.044186 7.908406 1.086275 1.846221 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556559 0.171192 -0.516580 2 1 0 0.226395 -0.184415 -1.503360 3 1 0 0.664075 1.261868 -0.589254 4 6 0 -0.556559 -0.171192 0.516580 5 1 0 -0.664075 -1.261868 0.589254 6 1 0 -0.226395 0.184415 1.503360 7 6 0 -1.883056 0.452835 0.161692 8 1 0 -1.900612 1.544366 0.148290 9 6 0 1.883056 -0.452835 -0.161692 10 1 0 1.900612 -1.544366 -0.148290 11 6 0 -2.996086 -0.224655 -0.143626 12 1 0 -3.022686 -1.312378 -0.140923 13 1 0 -3.923871 0.277605 -0.402363 14 6 0 2.996086 0.224655 0.143626 15 1 0 3.022686 1.312378 0.140923 16 1 0 3.923871 -0.277605 0.402363 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9270490 1.3338424 1.3152130 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0799369557 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.24D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTRAP(f).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000179 0.000180 -0.000028 Ang= 0.03 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 (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559677461 A.U. after 10 cycles NFock= 10 Conv=0.45D-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 0.000356452 -0.000585206 0.000908364 2 1 -0.000007908 0.000190611 -0.000224861 3 1 -0.000024741 -0.000014349 -0.000079330 4 6 -0.000356452 0.000585206 -0.000908364 5 1 0.000024741 0.000014349 0.000079330 6 1 0.000007908 -0.000190611 0.000224861 7 6 0.000342468 -0.000372542 0.000218826 8 1 -0.000105646 -0.000115979 -0.000196098 9 6 -0.000342468 0.000372542 -0.000218826 10 1 0.000105646 0.000115979 0.000196098 11 6 -0.000272970 0.000083266 0.000137631 12 1 0.000093387 0.000152392 -0.000037281 13 1 0.000184474 -0.000023575 0.000058422 14 6 0.000272970 -0.000083266 -0.000137631 15 1 -0.000093387 -0.000152392 0.000037281 16 1 -0.000184474 0.000023575 -0.000058422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000908364 RMS 0.000283392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000369667 RMS 0.000136997 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.25D-05 DEPred=-5.88D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 5.60D-02 DXNew= 6.0819D-01 1.6798D-01 Trust test= 1.23D+00 RLast= 5.60D-02 DXMaxT set to 3.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00500 0.00648 0.01711 0.01715 Eigenvalues --- 0.03161 0.03198 0.03198 0.03222 0.04065 Eigenvalues --- 0.04082 0.05109 0.05415 0.09270 0.09278 Eigenvalues --- 0.12808 0.12909 0.15446 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.21812 0.21950 Eigenvalues --- 0.22000 0.22660 0.27558 0.31162 0.31460 Eigenvalues --- 0.34880 0.35331 0.35424 0.35491 0.36369 Eigenvalues --- 0.36378 0.36649 0.36672 0.36806 0.36832 Eigenvalues --- 0.62905 0.69757 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.50035257D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33989 -0.33989 Iteration 1 RMS(Cart)= 0.01074093 RMS(Int)= 0.00004127 Iteration 2 RMS(Cart)= 0.00005709 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 ClnCor: largest displacement from symmetrization is 6.56D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07801 0.00014 0.00063 0.00041 0.00104 2.07906 R2 2.07562 -0.00001 0.00057 -0.00016 0.00042 2.07603 R3 2.94196 -0.00025 -0.00167 -0.00033 -0.00200 2.93996 R4 2.85026 -0.00037 -0.00210 -0.00052 -0.00262 2.84764 R5 2.07562 -0.00001 0.00057 -0.00016 0.00042 2.07603 R6 2.07801 0.00014 0.00063 0.00041 0.00104 2.07906 R7 2.85026 -0.00037 -0.00210 -0.00052 -0.00262 2.84764 R8 2.06312 -0.00011 0.00015 -0.00029 -0.00015 2.06297 R9 2.52902 -0.00015 -0.00126 0.00065 -0.00061 2.52841 R10 2.06312 -0.00011 0.00015 -0.00029 -0.00015 2.06297 R11 2.52902 -0.00015 -0.00126 0.00065 -0.00061 2.52841 R12 2.05612 -0.00015 -0.00004 -0.00037 -0.00041 2.05571 R13 2.05276 -0.00018 -0.00022 -0.00038 -0.00061 2.05216 R14 2.05612 -0.00015 -0.00004 -0.00037 -0.00041 2.05571 R15 2.05276 -0.00018 -0.00022 -0.00038 -0.00061 2.05216 A1 1.86621 -0.00006 -0.00123 -0.00223 -0.00347 1.86274 A2 1.88571 -0.00007 0.00025 -0.00017 0.00008 1.88579 A3 1.91921 -0.00006 -0.00025 0.00033 0.00008 1.91929 A4 1.90952 -0.00004 -0.00005 0.00018 0.00013 1.90965 A5 1.91805 -0.00012 0.00094 -0.00115 -0.00021 1.91784 A6 1.96241 0.00034 0.00024 0.00280 0.00304 1.96545 A7 1.90952 -0.00004 -0.00005 0.00018 0.00013 1.90965 A8 1.88571 -0.00007 0.00025 -0.00017 0.00008 1.88579 A9 1.96241 0.00034 0.00024 0.00280 0.00304 1.96545 A10 1.86621 -0.00006 -0.00123 -0.00223 -0.00347 1.86274 A11 1.91805 -0.00012 0.00094 -0.00115 -0.00021 1.91784 A12 1.91921 -0.00006 -0.00025 0.00033 0.00008 1.91929 A13 2.01604 0.00008 0.00197 -0.00012 0.00185 2.01788 A14 2.18422 0.00015 -0.00054 0.00125 0.00071 2.18493 A15 2.08283 -0.00024 -0.00141 -0.00113 -0.00255 2.08029 A16 2.01604 0.00008 0.00197 -0.00012 0.00185 2.01788 A17 2.18422 0.00015 -0.00054 0.00125 0.00071 2.18493 A18 2.08283 -0.00024 -0.00141 -0.00113 -0.00255 2.08029 A19 2.12450 -0.00006 -0.00067 -0.00016 -0.00082 2.12368 A20 2.13011 -0.00004 -0.00053 -0.00006 -0.00058 2.12953 A21 2.02856 0.00010 0.00119 0.00023 0.00141 2.02997 A22 2.12450 -0.00006 -0.00067 -0.00016 -0.00082 2.12368 A23 2.13011 -0.00004 -0.00053 -0.00006 -0.00058 2.12953 A24 2.02856 0.00010 0.00119 0.00023 0.00141 2.02997 D1 1.11586 0.00013 0.00135 0.00265 0.00400 1.11986 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.02044 0.00009 0.00001 0.00208 0.00210 -1.01835 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.11586 -0.00013 -0.00135 -0.00265 -0.00400 -1.11986 D6 1.00529 -0.00005 -0.00134 -0.00056 -0.00190 1.00338 D7 -1.00529 0.00005 0.00134 0.00056 0.00190 -1.00338 D8 1.02044 -0.00009 -0.00001 -0.00208 -0.00210 1.01835 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.00534 -0.00018 -0.00476 -0.01658 -0.02133 -1.02667 D11 2.15145 -0.00018 -0.00608 -0.01621 -0.02229 2.12916 D12 -3.05510 0.00001 -0.00367 -0.01336 -0.01703 -3.07214 D13 0.10168 0.00001 -0.00499 -0.01300 -0.01799 0.08369 D14 1.09660 -0.00009 -0.00445 -0.01470 -0.01915 1.07745 D15 -2.02981 -0.00009 -0.00577 -0.01433 -0.02010 -2.04991 D16 -1.09660 0.00009 0.00445 0.01470 0.01915 -1.07745 D17 2.02981 0.00009 0.00577 0.01433 0.02010 2.04991 D18 3.05510 -0.00001 0.00367 0.01336 0.01703 3.07214 D19 -0.10168 -0.00001 0.00499 0.01300 0.01799 -0.08369 D20 1.00534 0.00018 0.00476 0.01658 0.02133 1.02667 D21 -2.15145 0.00018 0.00608 0.01621 0.02229 -2.12916 D22 0.01745 -0.00005 -0.00137 -0.00167 -0.00304 0.01441 D23 -3.13013 -0.00001 -0.00220 0.00067 -0.00153 -3.13166 D24 -3.13987 -0.00005 0.00003 -0.00204 -0.00201 3.14130 D25 -0.00426 0.00000 -0.00080 0.00030 -0.00051 -0.00477 D26 -0.01745 0.00005 0.00137 0.00167 0.00304 -0.01441 D27 3.13013 0.00001 0.00220 -0.00067 0.00153 3.13166 D28 3.13987 0.00005 -0.00003 0.00204 0.00201 -3.14130 D29 0.00426 0.00000 0.00080 -0.00030 0.00051 0.00477 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000137 0.000300 YES Maximum Displacement 0.030035 0.001800 NO RMS Displacement 0.010736 0.001200 NO Predicted change in Energy=-1.583767D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559880 0.174699 -0.510990 2 1 0 0.235482 -0.171453 -1.503643 3 1 0 0.667195 1.266088 -0.576194 4 6 0 -0.559880 -0.174699 0.510990 5 1 0 -0.667195 -1.266088 0.576194 6 1 0 -0.235482 0.171453 1.503643 7 6 0 -1.884245 0.450197 0.155555 8 1 0 -1.900129 1.541513 0.132396 9 6 0 1.884245 -0.450197 -0.155555 10 1 0 1.900129 -1.541513 -0.132396 11 6 0 -3.001033 -0.225107 -0.139294 12 1 0 -3.030648 -1.312489 -0.128973 13 1 0 -3.927446 0.279176 -0.397661 14 6 0 3.001033 0.225107 0.139294 15 1 0 3.030648 1.312489 0.128973 16 1 0 3.927446 -0.279176 0.397661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100189 0.000000 3 H 1.098589 1.764387 0.000000 4 C 1.555758 2.165954 2.182555 0.000000 5 H 2.182555 2.517692 3.085532 1.098589 0.000000 6 H 2.165954 3.063195 2.517692 1.100189 1.764387 7 C 2.548319 2.762721 2.776865 1.506908 2.145643 8 H 2.886827 3.189312 2.677519 2.210200 3.098339 9 C 1.506908 2.147897 2.145643 2.548319 2.776865 10 H 2.210200 2.555080 3.098339 2.886827 2.677519 11 C 3.602513 3.512742 3.983772 2.526784 2.653746 12 H 3.905068 3.722806 4.530243 2.794425 2.466845 13 H 4.489973 4.330846 4.702829 3.517407 3.737041 14 C 2.526784 3.241107 2.653746 3.602513 3.983772 15 H 2.794425 3.560965 2.466845 3.905068 4.530243 16 H 3.517407 4.154175 3.737041 4.489973 4.702829 6 7 8 9 10 6 H 0.000000 7 C 2.147897 0.000000 8 H 2.555080 1.091677 0.000000 9 C 2.762721 3.887031 4.286177 0.000000 10 H 3.189312 4.286177 4.900727 1.091677 0.000000 11 C 3.241107 1.337979 2.099226 4.890488 5.074876 12 H 3.560965 2.121852 3.080863 4.990032 4.936094 13 H 4.154175 2.123669 2.446318 5.862282 6.111130 14 C 3.512742 4.890488 5.074876 1.337979 2.099226 15 H 3.722806 4.990032 4.936094 2.121852 3.080863 16 H 4.330846 5.862282 6.111130 2.123669 2.446318 11 12 13 14 15 11 C 0.000000 12 H 1.087835 0.000000 13 H 1.085954 1.846575 0.000000 14 C 6.025371 6.230356 6.949465 0.000000 15 H 6.230356 6.610321 7.054088 1.087835 0.000000 16 H 6.949465 7.054088 7.914773 1.085954 1.846575 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559880 0.174699 -0.510990 2 1 0 0.235482 -0.171453 -1.503643 3 1 0 0.667195 1.266088 -0.576194 4 6 0 -0.559880 -0.174699 0.510990 5 1 0 -0.667195 -1.266088 0.576194 6 1 0 -0.235482 0.171453 1.503643 7 6 0 -1.884245 0.450197 0.155555 8 1 0 -1.900129 1.541513 0.132396 9 6 0 1.884245 -0.450197 -0.155555 10 1 0 1.900129 -1.541513 -0.132396 11 6 0 -3.001033 -0.225107 -0.139294 12 1 0 -3.030648 -1.312489 -0.128973 13 1 0 -3.927446 0.279176 -0.397661 14 6 0 3.001033 0.225107 0.139294 15 1 0 3.030648 1.312489 0.128973 16 1 0 3.927446 -0.279176 0.397661 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0751032 1.3310088 1.3116240 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0767659986 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.22D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTRAP(f).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000129 0.000066 -0.000157 Ang= 0.02 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 (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559697430 A.U. after 9 cycles NFock= 9 Conv=0.64D-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 -0.000336683 0.000084782 -0.000090195 2 1 0.000052414 0.000026834 0.000010229 3 1 0.000031375 -0.000051047 0.000059093 4 6 0.000336683 -0.000084782 0.000090195 5 1 -0.000031375 0.000051047 -0.000059093 6 1 -0.000052414 -0.000026834 -0.000010229 7 6 -0.000010020 0.000224830 -0.000073917 8 1 0.000120352 -0.000009538 -0.000031400 9 6 0.000010020 -0.000224830 0.000073917 10 1 -0.000120352 0.000009538 0.000031400 11 6 -0.000227924 -0.000195681 0.000015920 12 1 -0.000063101 0.000007339 -0.000031445 13 1 -0.000030496 -0.000024919 0.000024439 14 6 0.000227924 0.000195681 -0.000015920 15 1 0.000063101 -0.000007339 0.000031445 16 1 0.000030496 0.000024919 -0.000024439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336683 RMS 0.000113408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000374160 RMS 0.000086255 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.00D-05 DEPred=-1.58D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 6.96D-02 DXNew= 6.0819D-01 2.0879D-01 Trust test= 1.26D+00 RLast= 6.96D-02 DXMaxT set to 3.62D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00298 0.00648 0.01708 0.01711 Eigenvalues --- 0.03145 0.03198 0.03198 0.03231 0.04040 Eigenvalues --- 0.04061 0.05406 0.05435 0.09277 0.09311 Eigenvalues --- 0.12831 0.12930 0.15983 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.17056 0.21946 0.22000 Eigenvalues --- 0.22033 0.22460 0.27420 0.31460 0.33467 Eigenvalues --- 0.35248 0.35331 0.35424 0.35895 0.36369 Eigenvalues --- 0.36507 0.36649 0.36775 0.36806 0.37787 Eigenvalues --- 0.62905 0.71780 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.10566011D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46001 -0.54580 0.08579 Iteration 1 RMS(Cart)= 0.00845565 RMS(Int)= 0.00002378 Iteration 2 RMS(Cart)= 0.00003492 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 ClnCor: largest displacement from symmetrization is 2.98D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07906 -0.00003 0.00032 0.00000 0.00032 2.07938 R2 2.07603 -0.00005 0.00005 0.00008 0.00012 2.07616 R3 2.93996 -0.00007 -0.00050 -0.00076 -0.00126 2.93870 R4 2.84764 0.00021 -0.00067 0.00043 -0.00024 2.84740 R5 2.07603 -0.00005 0.00005 0.00008 0.00012 2.07616 R6 2.07906 -0.00003 0.00032 0.00000 0.00032 2.07938 R7 2.84764 0.00021 -0.00067 0.00043 -0.00024 2.84740 R8 2.06297 -0.00001 -0.00010 0.00015 0.00005 2.06302 R9 2.52841 0.00037 0.00004 0.00034 0.00038 2.52880 R10 2.06297 -0.00001 -0.00010 0.00015 0.00005 2.06302 R11 2.52841 0.00037 0.00004 0.00034 0.00038 2.52880 R12 2.05571 -0.00001 -0.00018 0.00013 -0.00005 2.05566 R13 2.05216 0.00001 -0.00022 0.00013 -0.00009 2.05206 R14 2.05571 -0.00001 -0.00018 0.00013 -0.00005 2.05566 R15 2.05216 0.00001 -0.00022 0.00013 -0.00009 2.05206 A1 1.86274 0.00001 -0.00128 0.00056 -0.00073 1.86202 A2 1.88579 0.00001 -0.00003 0.00030 0.00027 1.88606 A3 1.91929 -0.00002 0.00010 -0.00045 -0.00035 1.91894 A4 1.90965 0.00002 0.00007 0.00027 0.00034 1.90999 A5 1.91784 -0.00004 -0.00033 0.00010 -0.00024 1.91760 A6 1.96545 0.00001 0.00134 -0.00070 0.00064 1.96608 A7 1.90965 0.00002 0.00007 0.00027 0.00034 1.90999 A8 1.88579 0.00001 -0.00003 0.00030 0.00027 1.88606 A9 1.96545 0.00001 0.00134 -0.00070 0.00064 1.96608 A10 1.86274 0.00001 -0.00128 0.00056 -0.00073 1.86202 A11 1.91784 -0.00004 -0.00033 0.00010 -0.00024 1.91760 A12 1.91929 -0.00002 0.00010 -0.00045 -0.00035 1.91894 A13 2.01788 -0.00015 0.00035 -0.00056 -0.00021 2.01767 A14 2.18493 0.00007 0.00046 -0.00005 0.00042 2.18534 A15 2.08029 0.00007 -0.00081 0.00064 -0.00017 2.08011 A16 2.01788 -0.00015 0.00035 -0.00056 -0.00021 2.01767 A17 2.18493 0.00007 0.00046 -0.00005 0.00042 2.18534 A18 2.08029 0.00007 -0.00081 0.00064 -0.00017 2.08011 A19 2.12368 0.00007 -0.00021 0.00047 0.00026 2.12394 A20 2.12953 0.00000 -0.00013 -0.00016 -0.00030 2.12923 A21 2.02997 -0.00007 0.00035 -0.00032 0.00003 2.03000 A22 2.12368 0.00007 -0.00021 0.00047 0.00026 2.12394 A23 2.12953 0.00000 -0.00013 -0.00016 -0.00030 2.12923 A24 2.02997 -0.00007 0.00035 -0.00032 0.00003 2.03000 D1 1.11986 -0.00003 0.00150 -0.00097 0.00053 1.12039 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.01835 -0.00001 0.00096 -0.00081 0.00015 -1.01820 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.11986 0.00003 -0.00150 0.00097 -0.00053 -1.12039 D6 1.00338 0.00002 -0.00054 0.00016 -0.00038 1.00301 D7 -1.00338 -0.00002 0.00054 -0.00016 0.00038 -1.00301 D8 1.01835 0.00001 -0.00096 0.00081 -0.00015 1.01820 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.02667 -0.00004 -0.00861 -0.00562 -0.01423 -1.04090 D11 2.12916 -0.00007 -0.00872 -0.00815 -0.01687 2.11229 D12 -3.07214 -0.00002 -0.00691 -0.00609 -0.01300 -3.08514 D13 0.08369 -0.00005 -0.00701 -0.00863 -0.01564 0.06805 D14 1.07745 -0.00004 -0.00768 -0.00602 -0.01371 1.06374 D15 -2.04991 -0.00006 -0.00779 -0.00856 -0.01635 -2.06626 D16 -1.07745 0.00004 0.00768 0.00602 0.01371 -1.06374 D17 2.04991 0.00006 0.00779 0.00856 0.01635 2.06626 D18 3.07214 0.00002 0.00691 0.00609 0.01300 3.08514 D19 -0.08369 0.00005 0.00701 0.00863 0.01564 -0.06805 D20 1.02667 0.00004 0.00861 0.00562 0.01423 1.04090 D21 -2.12916 0.00007 0.00872 0.00815 0.01687 -2.11229 D22 0.01441 -0.00002 -0.00105 -0.00147 -0.00253 0.01188 D23 -3.13166 -0.00004 -0.00015 -0.00314 -0.00329 -3.13495 D24 3.14130 0.00000 -0.00093 0.00114 0.00020 3.14150 D25 -0.00477 -0.00002 -0.00003 -0.00053 -0.00056 -0.00533 D26 -0.01441 0.00002 0.00105 0.00147 0.00253 -0.01188 D27 3.13166 0.00004 0.00015 0.00314 0.00329 3.13495 D28 -3.14130 0.00000 0.00093 -0.00114 -0.00020 -3.14150 D29 0.00477 0.00002 0.00003 0.00053 0.00056 0.00533 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.022478 0.001800 NO RMS Displacement 0.008452 0.001200 NO Predicted change in Energy=-4.275050D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.561963 0.177927 -0.507067 2 1 0 0.242526 -0.162170 -1.503604 3 1 0 0.669130 1.269768 -0.565728 4 6 0 -0.561963 -0.177927 0.507067 5 1 0 -0.669130 -1.269768 0.565728 6 1 0 -0.242526 0.162170 1.503604 7 6 0 -1.885196 0.448113 0.149976 8 1 0 -1.898187 1.539341 0.120501 9 6 0 1.885196 -0.448113 -0.149976 10 1 0 1.898187 -1.539341 -0.120501 11 6 0 -3.005272 -0.225717 -0.136576 12 1 0 -3.038325 -1.312893 -0.119727 13 1 0 -3.931181 0.280041 -0.393658 14 6 0 3.005272 0.225717 0.136576 15 1 0 3.038325 1.312893 0.119727 16 1 0 3.931181 -0.280041 0.393658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100360 0.000000 3 H 1.098655 1.764100 0.000000 4 C 1.555091 2.165699 2.182269 0.000000 5 H 2.182269 2.517941 3.085510 1.098655 0.000000 6 H 2.165699 3.063295 2.517941 1.100360 1.764100 7 C 2.548194 2.762965 2.777036 1.506780 2.145409 8 H 2.880907 3.180489 2.671085 2.209963 3.098370 9 C 1.506780 2.147658 2.145409 2.548194 2.777036 10 H 2.209963 2.559450 3.098370 2.880907 2.671085 11 C 3.609066 3.524344 3.990223 2.527117 2.653456 12 H 3.915948 3.742094 4.540295 2.795244 2.466737 13 H 4.495734 4.341355 4.708718 3.517481 3.736750 14 C 2.527117 3.236265 2.653456 3.609066 3.990223 15 H 2.795244 3.553520 2.466737 3.915948 4.540295 16 H 3.517481 4.149659 3.736750 4.495734 4.708718 6 7 8 9 10 6 H 0.000000 7 C 2.147658 0.000000 8 H 2.559450 1.091703 0.000000 9 C 2.762965 3.887036 4.282186 0.000000 10 H 3.180489 4.282186 4.893753 1.091703 0.000000 11 C 3.236265 1.338181 2.099323 4.895540 5.076394 12 H 3.553520 2.122166 3.081049 4.998982 4.941703 13 H 4.149659 2.123638 2.446070 5.866841 6.112798 14 C 3.524344 4.895540 5.076394 1.338181 2.099323 15 H 3.742094 4.998982 4.941703 2.122166 3.081049 16 H 4.341355 5.866841 6.112798 2.123638 2.446070 11 12 13 14 15 11 C 0.000000 12 H 1.087809 0.000000 13 H 1.085905 1.846529 0.000000 14 C 6.033659 6.241640 6.956901 0.000000 15 H 6.241640 6.624029 7.064302 1.087809 0.000000 16 H 6.956901 7.064302 7.921508 1.085905 1.846529 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.561963 0.177927 -0.507067 2 1 0 0.242526 -0.162170 -1.503604 3 1 0 0.669130 1.269768 -0.565728 4 6 0 -0.561963 -0.177927 0.507067 5 1 0 -0.669130 -1.269768 0.565728 6 1 0 -0.242526 0.162170 1.503604 7 6 0 -1.885196 0.448113 0.149976 8 1 0 -1.898187 1.539341 0.120501 9 6 0 1.885196 -0.448113 -0.149976 10 1 0 1.898187 -1.539341 -0.120501 11 6 0 -3.005272 -0.225717 -0.136576 12 1 0 -3.038325 -1.312893 -0.119727 13 1 0 -3.931181 0.280041 -0.393658 14 6 0 3.005272 0.225717 0.136576 15 1 0 3.038325 1.312893 0.119727 16 1 0 3.931181 -0.280041 0.393658 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1802037 1.3285784 1.3085456 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0327952624 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTRAP(f).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000117 0.000117 -0.000147 Ang= 0.03 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 (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559703231 A.U. after 8 cycles NFock= 8 Conv=0.87D-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 -0.000312139 0.000202366 -0.000233888 2 1 0.000062739 -0.000015946 0.000062233 3 1 0.000028910 -0.000068026 0.000060232 4 6 0.000312139 -0.000202366 0.000233888 5 1 -0.000028910 0.000068026 -0.000060232 6 1 -0.000062739 0.000015946 -0.000062233 7 6 -0.000283980 0.000159400 -0.000040574 8 1 0.000106436 -0.000013703 -0.000012776 9 6 0.000283980 -0.000159400 0.000040574 10 1 -0.000106436 0.000013703 0.000012776 11 6 0.000009700 -0.000062523 0.000068492 12 1 -0.000043168 -0.000000617 -0.000030127 13 1 -0.000049127 -0.000016984 -0.000033393 14 6 -0.000009700 0.000062523 -0.000068492 15 1 0.000043168 0.000000617 0.000030127 16 1 0.000049127 0.000016984 0.000033393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312139 RMS 0.000119879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266979 RMS 0.000062941 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.80D-06 DEPred=-4.28D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 5.25D-02 DXNew= 6.0819D-01 1.5743D-01 Trust test= 1.36D+00 RLast= 5.25D-02 DXMaxT set to 3.62D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00213 0.00230 0.00648 0.01708 0.01760 Eigenvalues --- 0.03147 0.03198 0.03198 0.03310 0.04034 Eigenvalues --- 0.04055 0.05403 0.05611 0.09248 0.09320 Eigenvalues --- 0.12836 0.12963 0.15999 0.16000 0.16000 Eigenvalues --- 0.16003 0.16011 0.16793 0.21945 0.22000 Eigenvalues --- 0.22026 0.22789 0.27656 0.31460 0.33750 Eigenvalues --- 0.35331 0.35354 0.35424 0.36115 0.36369 Eigenvalues --- 0.36565 0.36649 0.36806 0.36997 0.37783 Eigenvalues --- 0.62905 0.68440 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.34512723D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.42009 -0.41085 -0.09321 0.08397 Iteration 1 RMS(Cart)= 0.00387281 RMS(Int)= 0.00000518 Iteration 2 RMS(Cart)= 0.00000690 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 ClnCor: largest displacement from symmetrization is 2.41D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07938 -0.00007 -0.00001 -0.00010 -0.00011 2.07926 R2 2.07616 -0.00007 -0.00009 -0.00007 -0.00015 2.07600 R3 2.93870 0.00008 -0.00013 0.00005 -0.00009 2.93861 R4 2.84740 0.00027 0.00039 0.00041 0.00080 2.84820 R5 2.07616 -0.00007 -0.00009 -0.00007 -0.00015 2.07600 R6 2.07938 -0.00007 -0.00001 -0.00010 -0.00011 2.07926 R7 2.84740 0.00027 0.00039 0.00041 0.00080 2.84820 R8 2.06302 -0.00001 -0.00002 -0.00001 -0.00002 2.06300 R9 2.52880 0.00011 0.00047 -0.00036 0.00010 2.52890 R10 2.06302 -0.00001 -0.00002 -0.00001 -0.00002 2.06300 R11 2.52880 0.00011 0.00047 -0.00036 0.00010 2.52890 R12 2.05566 0.00000 -0.00001 0.00000 -0.00001 2.05565 R13 2.05206 0.00004 0.00001 0.00009 0.00010 2.05217 R14 2.05566 0.00000 -0.00001 0.00000 -0.00001 2.05565 R15 2.05206 0.00004 0.00001 0.00009 0.00010 2.05217 A1 1.86202 0.00003 -0.00003 0.00042 0.00038 1.86240 A2 1.88606 0.00002 0.00005 0.00028 0.00034 1.88640 A3 1.91894 -0.00003 -0.00008 -0.00053 -0.00061 1.91832 A4 1.90999 0.00001 0.00016 0.00005 0.00021 1.91021 A5 1.91760 -0.00002 -0.00033 0.00005 -0.00029 1.91732 A6 1.96608 0.00000 0.00024 -0.00023 0.00000 1.96609 A7 1.90999 0.00001 0.00016 0.00005 0.00021 1.91021 A8 1.88606 0.00002 0.00005 0.00028 0.00034 1.88640 A9 1.96608 0.00000 0.00024 -0.00023 0.00000 1.96609 A10 1.86202 0.00003 -0.00003 0.00042 0.00038 1.86240 A11 1.91760 -0.00002 -0.00033 0.00005 -0.00029 1.91732 A12 1.91894 -0.00003 -0.00008 -0.00053 -0.00061 1.91832 A13 2.01767 -0.00012 -0.00056 -0.00015 -0.00071 2.01696 A14 2.18534 0.00003 0.00031 -0.00015 0.00016 2.18551 A15 2.08011 0.00009 0.00025 0.00029 0.00054 2.08066 A16 2.01767 -0.00012 -0.00056 -0.00015 -0.00071 2.01696 A17 2.18534 0.00003 0.00031 -0.00015 0.00016 2.18551 A18 2.08011 0.00009 0.00025 0.00029 0.00054 2.08066 A19 2.12394 0.00004 0.00027 0.00002 0.00029 2.12423 A20 2.12923 0.00002 0.00000 0.00006 0.00006 2.12929 A21 2.03000 -0.00006 -0.00027 -0.00008 -0.00034 2.02966 A22 2.12394 0.00004 0.00027 0.00002 0.00029 2.12423 A23 2.12923 0.00002 0.00000 0.00006 0.00006 2.12929 A24 2.03000 -0.00006 -0.00027 -0.00008 -0.00034 2.02966 D1 1.12039 -0.00005 -0.00007 -0.00068 -0.00075 1.11964 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.01820 -0.00003 0.00008 -0.00062 -0.00054 -1.01873 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.12039 0.00005 0.00007 0.00068 0.00075 -1.11964 D6 1.00301 0.00002 0.00015 0.00006 0.00021 1.00322 D7 -1.00301 -0.00002 -0.00015 -0.00006 -0.00021 -1.00322 D8 1.01820 0.00003 -0.00008 0.00062 0.00054 1.01873 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.04090 -0.00002 -0.00500 -0.00226 -0.00726 -1.04816 D11 2.11229 -0.00001 -0.00579 -0.00125 -0.00704 2.10524 D12 -3.08514 -0.00002 -0.00471 -0.00248 -0.00719 -3.09233 D13 0.06805 -0.00001 -0.00550 -0.00147 -0.00698 0.06107 D14 1.06374 -0.00002 -0.00484 -0.00242 -0.00726 1.05649 D15 -2.06626 -0.00001 -0.00563 -0.00142 -0.00704 -2.07330 D16 -1.06374 0.00002 0.00484 0.00242 0.00726 -1.05649 D17 2.06626 0.00001 0.00563 0.00142 0.00704 2.07330 D18 3.08514 0.00002 0.00471 0.00248 0.00719 3.09233 D19 -0.06805 0.00001 0.00550 0.00147 0.00698 -0.06107 D20 1.04090 0.00002 0.00500 0.00226 0.00726 1.04816 D21 -2.11229 0.00001 0.00579 0.00125 0.00704 -2.10524 D22 0.01188 -0.00001 -0.00075 -0.00011 -0.00086 0.01102 D23 -3.13495 0.00002 -0.00085 0.00112 0.00027 -3.13468 D24 3.14150 -0.00002 0.00006 -0.00115 -0.00109 3.14041 D25 -0.00533 0.00001 -0.00004 0.00008 0.00004 -0.00529 D26 -0.01188 0.00001 0.00075 0.00011 0.00086 -0.01102 D27 3.13495 -0.00002 0.00085 -0.00112 -0.00027 3.13468 D28 -3.14150 0.00002 -0.00006 0.00115 0.00109 -3.14041 D29 0.00533 -0.00001 0.00004 -0.00008 -0.00004 0.00529 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.010231 0.001800 NO RMS Displacement 0.003872 0.001200 NO Predicted change in Energy=-1.089748D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562715 0.179629 -0.505595 2 1 0 0.245627 -0.157990 -1.503657 3 1 0 0.669881 1.271567 -0.560835 4 6 0 -0.562715 -0.179629 0.505595 5 1 0 -0.669881 -1.271567 0.560835 6 1 0 -0.245627 0.157990 1.503657 7 6 0 -1.885965 0.447150 0.148076 8 1 0 -1.896780 1.538289 0.115087 9 6 0 1.885965 -0.447150 -0.148076 10 1 0 1.896780 -1.538289 -0.115087 11 6 0 -3.007431 -0.225984 -0.134915 12 1 0 -3.042138 -1.313059 -0.115412 13 1 0 -3.932943 0.280267 -0.392687 14 6 0 3.007431 0.225984 0.134915 15 1 0 3.042138 1.313059 0.115412 16 1 0 3.932943 -0.280267 0.392687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100299 0.000000 3 H 1.098574 1.764238 0.000000 4 C 1.555045 2.165866 2.182325 0.000000 5 H 2.182325 2.518003 3.085554 1.098574 0.000000 6 H 2.165866 3.063512 2.518003 1.100299 1.764238 7 C 2.548507 2.763710 2.777511 1.507204 2.145511 8 H 2.877554 3.176097 2.667538 2.209857 3.098267 9 C 1.507204 2.147539 2.145511 2.548507 2.777511 10 H 2.209857 2.561183 3.098267 2.877554 2.667538 11 C 3.612183 3.529938 3.993331 2.527654 2.653573 12 H 3.921139 3.751107 4.545083 2.796042 2.467110 13 H 4.498202 4.345891 4.711364 3.518075 3.736973 14 C 2.527654 3.234179 2.653573 3.612183 3.993331 15 H 2.796042 3.550471 2.467110 3.921139 4.545083 16 H 3.518075 4.148177 3.736973 4.498202 4.711364 6 7 8 9 10 6 H 0.000000 7 C 2.147539 0.000000 8 H 2.561183 1.091691 0.000000 9 C 2.763710 3.887793 4.280231 0.000000 10 H 3.176097 4.280231 4.889724 1.091691 0.000000 11 C 3.234179 1.338237 2.099691 4.898409 5.076792 12 H 3.550471 2.122380 3.081421 5.003705 4.944051 13 H 4.148177 2.123769 2.446715 5.869298 6.113090 14 C 3.529938 4.898409 5.076792 1.338237 2.099691 15 H 3.751107 5.003705 4.944051 2.122380 3.081421 16 H 4.345891 5.869298 6.113090 2.123769 2.446715 11 12 13 14 15 11 C 0.000000 12 H 1.087804 0.000000 13 H 1.085960 1.846375 0.000000 14 C 6.037851 6.247287 6.960611 0.000000 15 H 6.247287 6.630851 7.069412 1.087804 0.000000 16 H 6.960611 7.069412 7.924846 1.085960 1.846375 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562715 0.179629 -0.505595 2 1 0 0.245627 -0.157990 -1.503657 3 1 0 0.669881 1.271567 -0.560835 4 6 0 -0.562715 -0.179629 0.505595 5 1 0 -0.669881 -1.271567 0.560835 6 1 0 -0.245627 0.157990 1.503657 7 6 0 -1.885965 0.447150 0.148076 8 1 0 -1.896780 1.538289 0.115087 9 6 0 1.885965 -0.447150 -0.148076 10 1 0 1.896780 -1.538289 -0.115087 11 6 0 -3.007431 -0.225984 -0.134915 12 1 0 -3.042138 -1.313059 -0.115412 13 1 0 -3.932943 0.280267 -0.392687 14 6 0 3.007431 0.225984 0.134915 15 1 0 3.042138 1.313059 0.115412 16 1 0 3.932943 -0.280267 0.392687 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2215316 1.3272358 1.3069307 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9939301761 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTRAP(f).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000008 -0.000072 Ang= -0.01 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 (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.559704580 A.U. after 8 cycles NFock= 8 Conv=0.37D-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 -0.000099636 0.000066500 -0.000094396 2 1 0.000004209 -0.000005679 0.000020763 3 1 0.000009511 -0.000023972 0.000018493 4 6 0.000099636 -0.000066500 0.000094396 5 1 -0.000009511 0.000023972 -0.000018493 6 1 -0.000004209 0.000005679 -0.000020763 7 6 -0.000105540 0.000027866 -0.000064666 8 1 0.000027122 -0.000005345 0.000017974 9 6 0.000105540 -0.000027866 0.000064666 10 1 -0.000027122 0.000005345 -0.000017974 11 6 0.000047498 0.000009509 -0.000003949 12 1 -0.000013327 -0.000001002 0.000004551 13 1 -0.000017921 -0.000009078 0.000005347 14 6 -0.000047498 -0.000009509 0.000003949 15 1 0.000013327 0.000001002 -0.000004551 16 1 0.000017921 0.000009078 -0.000005347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105540 RMS 0.000043266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073159 RMS 0.000017965 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.35D-06 DEPred=-1.09D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-02 DXNew= 6.0819D-01 7.4735D-02 Trust test= 1.24D+00 RLast= 2.49D-02 DXMaxT set to 3.62D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00215 0.00230 0.00648 0.01709 0.01792 Eigenvalues --- 0.03153 0.03198 0.03198 0.03398 0.04035 Eigenvalues --- 0.04063 0.05186 0.05403 0.09260 0.09320 Eigenvalues --- 0.12836 0.13006 0.14883 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16036 0.21946 0.21947 Eigenvalues --- 0.22000 0.22906 0.27704 0.29693 0.31460 Eigenvalues --- 0.35046 0.35331 0.35424 0.35497 0.36369 Eigenvalues --- 0.36452 0.36649 0.36723 0.36806 0.37839 Eigenvalues --- 0.62905 0.69378 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.40139808D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06586 0.02885 -0.19132 0.10462 -0.00802 Iteration 1 RMS(Cart)= 0.00019153 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 2.22D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07926 -0.00002 -0.00006 -0.00002 -0.00008 2.07918 R2 2.07600 -0.00002 -0.00002 -0.00007 -0.00009 2.07591 R3 2.93861 0.00000 0.00003 -0.00001 0.00002 2.93863 R4 2.84820 0.00007 0.00023 0.00009 0.00033 2.84853 R5 2.07600 -0.00002 -0.00002 -0.00007 -0.00009 2.07591 R6 2.07926 -0.00002 -0.00006 -0.00002 -0.00008 2.07918 R7 2.84820 0.00007 0.00023 0.00009 0.00033 2.84853 R8 2.06300 -0.00001 0.00002 -0.00005 -0.00002 2.06297 R9 2.52890 -0.00001 0.00007 -0.00012 -0.00004 2.52886 R10 2.06300 -0.00001 0.00002 -0.00005 -0.00002 2.06297 R11 2.52890 -0.00001 0.00007 -0.00012 -0.00004 2.52886 R12 2.05565 0.00000 0.00003 -0.00003 0.00000 2.05565 R13 2.05217 0.00001 0.00005 -0.00001 0.00004 2.05221 R14 2.05565 0.00000 0.00003 -0.00003 0.00000 2.05565 R15 2.05217 0.00001 0.00005 -0.00001 0.00004 2.05221 A1 1.86240 0.00001 0.00026 0.00000 0.00026 1.86267 A2 1.88640 0.00000 0.00005 0.00001 0.00006 1.88645 A3 1.91832 0.00001 -0.00009 0.00009 0.00000 1.91832 A4 1.91021 0.00001 0.00003 -0.00001 0.00002 1.91023 A5 1.91732 0.00000 0.00000 -0.00011 -0.00011 1.91721 A6 1.96609 -0.00003 -0.00023 0.00002 -0.00020 1.96588 A7 1.91021 0.00001 0.00003 -0.00001 0.00002 1.91023 A8 1.88640 0.00000 0.00005 0.00001 0.00006 1.88645 A9 1.96609 -0.00003 -0.00023 0.00002 -0.00020 1.96588 A10 1.86240 0.00001 0.00026 0.00000 0.00026 1.86267 A11 1.91732 0.00000 0.00000 -0.00011 -0.00011 1.91721 A12 1.91832 0.00001 -0.00009 0.00009 0.00000 1.91832 A13 2.01696 -0.00003 -0.00020 -0.00006 -0.00025 2.01671 A14 2.18551 0.00000 -0.00003 0.00002 -0.00001 2.18550 A15 2.08066 0.00003 0.00023 0.00004 0.00027 2.08093 A16 2.01696 -0.00003 -0.00020 -0.00006 -0.00025 2.01671 A17 2.18551 0.00000 -0.00003 0.00002 -0.00001 2.18550 A18 2.08066 0.00003 0.00023 0.00004 0.00027 2.08093 A19 2.12423 0.00000 0.00011 -0.00006 0.00005 2.12427 A20 2.12929 0.00001 0.00002 0.00009 0.00011 2.12940 A21 2.02966 -0.00002 -0.00013 -0.00003 -0.00015 2.02950 A22 2.12423 0.00000 0.00011 -0.00006 0.00005 2.12427 A23 2.12929 0.00001 0.00002 0.00009 0.00011 2.12940 A24 2.02966 -0.00002 -0.00013 -0.00003 -0.00015 2.02950 D1 1.11964 -0.00001 -0.00035 0.00000 -0.00036 1.11928 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.01873 0.00000 -0.00022 0.00013 -0.00009 -1.01882 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.11964 0.00001 0.00035 0.00000 0.00036 -1.11928 D6 1.00322 0.00001 0.00013 0.00013 0.00026 1.00348 D7 -1.00322 -0.00001 -0.00013 -0.00013 -0.00026 -1.00348 D8 1.01873 0.00000 0.00022 -0.00013 0.00009 1.01882 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -1.04816 0.00001 0.00012 -0.00001 0.00011 -1.04804 D11 2.10524 0.00000 -0.00005 -0.00018 -0.00023 2.10501 D12 -3.09233 0.00000 -0.00015 0.00000 -0.00014 -3.09247 D13 0.06107 -0.00001 -0.00032 -0.00017 -0.00049 0.06058 D14 1.05649 0.00000 -0.00003 0.00008 0.00005 1.05654 D15 -2.07330 0.00000 -0.00021 -0.00009 -0.00030 -2.07360 D16 -1.05649 0.00000 0.00003 -0.00008 -0.00005 -1.05654 D17 2.07330 0.00000 0.00021 0.00009 0.00030 2.07360 D18 3.09233 0.00000 0.00015 0.00000 0.00014 3.09247 D19 -0.06107 0.00001 0.00032 0.00017 0.00049 -0.06058 D20 1.04816 -0.00001 -0.00012 0.00001 -0.00011 1.04804 D21 -2.10524 0.00000 0.00005 0.00018 0.00023 -2.10501 D22 0.01102 0.00000 -0.00003 0.00005 0.00002 0.01104 D23 -3.13468 -0.00001 -0.00020 -0.00016 -0.00036 -3.13503 D24 3.14041 0.00001 0.00014 0.00023 0.00037 3.14078 D25 -0.00529 0.00000 -0.00002 0.00002 0.00000 -0.00529 D26 -0.01102 0.00000 0.00003 -0.00005 -0.00002 -0.01104 D27 3.13468 0.00001 0.00020 0.00016 0.00036 3.13503 D28 -3.14041 -0.00001 -0.00014 -0.00023 -0.00037 -3.14078 D29 0.00529 0.00000 0.00002 -0.00002 0.00000 0.00529 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000475 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-7.877926D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1003 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0986 -DE/DX = 0.0 ! ! R3 R(1,4) 1.555 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5072 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.0986 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1003 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5072 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.0917 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3382 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0917 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3382 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0878 -DE/DX = 0.0 ! ! R13 R(11,13) 1.086 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0878 -DE/DX = 0.0 ! ! R15 R(14,16) 1.086 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.7078 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.0825 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.9119 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4467 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.8542 -DE/DX = 0.0 ! ! A6 A(4,1,9) 112.6484 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.4467 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.0825 -DE/DX = 0.0 ! ! A9 A(1,4,7) 112.6484 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.7078 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.8542 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.9119 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.5635 -DE/DX = 0.0 ! ! A14 A(4,7,11) 125.2204 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.2128 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.5635 -DE/DX = 0.0 ! ! A17 A(1,9,14) 125.2204 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.2128 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.7093 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.9994 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2909 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.7093 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.9994 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2909 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 64.1506 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -58.3691 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -64.1506 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 57.4803 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -57.4803 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 58.3691 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) -180.0 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -60.0549 -DE/DX = 0.0 ! ! D11 D(2,1,9,14) 120.6216 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -177.1772 -DE/DX = 0.0 ! ! D13 D(3,1,9,14) 3.4992 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 60.5322 -DE/DX = 0.0 ! ! D15 D(4,1,9,14) -118.7913 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -60.5322 -DE/DX = 0.0 ! ! D17 D(1,4,7,11) 118.7913 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 177.1772 -DE/DX = 0.0 ! ! D19 D(5,4,7,11) -3.4992 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 60.0549 -DE/DX = 0.0 ! ! D21 D(6,4,7,11) -120.6216 -DE/DX = 0.0 ! ! D22 D(4,7,11,12) 0.6314 -DE/DX = 0.0 ! ! D23 D(4,7,11,13) -179.6037 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) 179.9322 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) -0.3028 -DE/DX = 0.0 ! ! D26 D(1,9,14,15) -0.6314 -DE/DX = 0.0 ! ! D27 D(1,9,14,16) 179.6037 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -179.9322 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 0.3028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562715 0.179629 -0.505595 2 1 0 0.245627 -0.157990 -1.503657 3 1 0 0.669881 1.271567 -0.560835 4 6 0 -0.562715 -0.179629 0.505595 5 1 0 -0.669881 -1.271567 0.560835 6 1 0 -0.245627 0.157990 1.503657 7 6 0 -1.885965 0.447150 0.148076 8 1 0 -1.896780 1.538289 0.115087 9 6 0 1.885965 -0.447150 -0.148076 10 1 0 1.896780 -1.538289 -0.115087 11 6 0 -3.007431 -0.225984 -0.134915 12 1 0 -3.042138 -1.313059 -0.115412 13 1 0 -3.932943 0.280267 -0.392687 14 6 0 3.007431 0.225984 0.134915 15 1 0 3.042138 1.313059 0.115412 16 1 0 3.932943 -0.280267 0.392687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100299 0.000000 3 H 1.098574 1.764238 0.000000 4 C 1.555045 2.165866 2.182325 0.000000 5 H 2.182325 2.518003 3.085554 1.098574 0.000000 6 H 2.165866 3.063512 2.518003 1.100299 1.764238 7 C 2.548507 2.763710 2.777511 1.507204 2.145511 8 H 2.877554 3.176097 2.667538 2.209857 3.098267 9 C 1.507204 2.147539 2.145511 2.548507 2.777511 10 H 2.209857 2.561183 3.098267 2.877554 2.667538 11 C 3.612183 3.529938 3.993331 2.527654 2.653573 12 H 3.921139 3.751107 4.545083 2.796042 2.467110 13 H 4.498202 4.345891 4.711364 3.518075 3.736973 14 C 2.527654 3.234179 2.653573 3.612183 3.993331 15 H 2.796042 3.550471 2.467110 3.921139 4.545083 16 H 3.518075 4.148177 3.736973 4.498202 4.711364 6 7 8 9 10 6 H 0.000000 7 C 2.147539 0.000000 8 H 2.561183 1.091691 0.000000 9 C 2.763710 3.887793 4.280231 0.000000 10 H 3.176097 4.280231 4.889724 1.091691 0.000000 11 C 3.234179 1.338237 2.099691 4.898409 5.076792 12 H 3.550471 2.122380 3.081421 5.003705 4.944051 13 H 4.148177 2.123769 2.446715 5.869298 6.113090 14 C 3.529938 4.898409 5.076792 1.338237 2.099691 15 H 3.751107 5.003705 4.944051 2.122380 3.081421 16 H 4.345891 5.869298 6.113090 2.123769 2.446715 11 12 13 14 15 11 C 0.000000 12 H 1.087804 0.000000 13 H 1.085960 1.846375 0.000000 14 C 6.037851 6.247287 6.960611 0.000000 15 H 6.247287 6.630851 7.069412 1.087804 0.000000 16 H 6.960611 7.069412 7.924846 1.085960 1.846375 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562715 0.179629 -0.505595 2 1 0 0.245627 -0.157990 -1.503657 3 1 0 0.669881 1.271567 -0.560835 4 6 0 -0.562715 -0.179629 0.505595 5 1 0 -0.669881 -1.271567 0.560835 6 1 0 -0.245627 0.157990 1.503657 7 6 0 -1.885965 0.447150 0.148076 8 1 0 -1.896780 1.538289 0.115087 9 6 0 1.885965 -0.447150 -0.148076 10 1 0 1.896780 -1.538289 -0.115087 11 6 0 -3.007431 -0.225984 -0.134915 12 1 0 -3.042138 -1.313059 -0.115412 13 1 0 -3.932943 0.280267 -0.392687 14 6 0 3.007431 0.225984 0.134915 15 1 0 3.042138 1.313059 0.115412 16 1 0 3.932943 -0.280267 0.392687 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2215316 1.3272358 1.3069307 ********************************************************************** 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 -10.18324 -10.18313 -10.17254 Alpha occ. eigenvalues -- -10.17254 -0.81136 -0.77188 -0.71271 -0.63349 Alpha occ. eigenvalues -- -0.55829 -0.54956 -0.47720 -0.46110 -0.44234 Alpha occ. eigenvalues -- -0.40362 -0.40283 -0.38156 -0.35140 -0.33861 Alpha occ. eigenvalues -- -0.33001 -0.26066 -0.24745 Alpha virt. eigenvalues -- 0.01853 0.02598 0.10948 0.11310 0.12772 Alpha virt. eigenvalues -- 0.14645 0.15077 0.15753 0.18697 0.18726 Alpha virt. eigenvalues -- 0.19154 0.20511 0.24126 0.29709 0.31282 Alpha virt. eigenvalues -- 0.37515 0.37802 0.51112 0.53619 0.54642 Alpha virt. eigenvalues -- 0.55110 0.56899 0.59160 0.62540 0.62968 Alpha virt. eigenvalues -- 0.66087 0.67259 0.70883 0.71126 0.71903 Alpha virt. eigenvalues -- 0.76224 0.79256 0.81434 0.85460 0.87027 Alpha virt. eigenvalues -- 0.90300 0.90670 0.94141 0.95225 0.96386 Alpha virt. eigenvalues -- 0.96970 0.99070 1.00336 1.03521 1.14084 Alpha virt. eigenvalues -- 1.22045 1.23455 1.36524 1.37189 1.41494 Alpha virt. eigenvalues -- 1.61970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139063 0.366614 0.374507 0.303384 -0.041862 -0.046741 2 H 0.366614 0.606959 -0.036577 -0.046741 -0.004790 0.006206 3 H 0.374507 -0.036577 0.608856 -0.041862 0.005277 -0.004790 4 C 0.303384 -0.046741 -0.041862 5.139063 0.374507 0.366614 5 H -0.041862 -0.004790 0.005277 0.374507 0.608856 -0.036577 6 H -0.046741 0.006206 -0.004790 0.366614 -0.036577 0.606959 7 C -0.043391 0.000634 -0.001581 0.346884 -0.044650 -0.036545 8 H -0.002138 -0.000237 0.003890 -0.053855 0.005020 -0.002143 9 C 0.346884 -0.036545 -0.044650 -0.043391 -0.001581 0.000634 10 H -0.053855 -0.002143 0.005020 -0.002138 0.003890 -0.000237 11 C -0.001160 0.001681 0.000086 -0.038250 -0.005178 0.000857 12 H 0.000189 0.000071 0.000016 -0.011369 0.006146 0.000182 13 H -0.000107 -0.000053 0.000008 0.004762 0.000114 -0.000208 14 C -0.038250 0.000857 -0.005178 -0.001160 0.000086 0.001681 15 H -0.011369 0.000182 0.006146 0.000189 0.000016 0.000071 16 H 0.004762 -0.000208 0.000114 -0.000107 0.000008 -0.000053 7 8 9 10 11 12 1 C -0.043391 -0.002138 0.346884 -0.053855 -0.001160 0.000189 2 H 0.000634 -0.000237 -0.036545 -0.002143 0.001681 0.000071 3 H -0.001581 0.003890 -0.044650 0.005020 0.000086 0.000016 4 C 0.346884 -0.053855 -0.043391 -0.002138 -0.038250 -0.011369 5 H -0.044650 0.005020 -0.001581 0.003890 -0.005178 0.006146 6 H -0.036545 -0.002143 0.000634 -0.000237 0.000857 0.000182 7 C 4.860322 0.370679 0.004857 0.000060 0.648069 -0.040185 8 H 0.370679 0.609015 0.000060 0.000004 -0.045469 0.005559 9 C 0.004857 0.000060 4.860322 0.370679 -0.000072 -0.000004 10 H 0.000060 0.000004 0.370679 0.609015 0.000001 -0.000001 11 C 0.648069 -0.045469 -0.000072 0.000001 4.999685 0.374874 12 H -0.040185 0.005559 -0.000004 -0.000001 0.374874 0.585067 13 H -0.026325 -0.007380 0.000002 0.000000 0.365961 -0.041580 14 C -0.000072 0.000001 0.648069 -0.045469 0.000000 0.000000 15 H -0.000004 -0.000001 -0.040185 0.005559 0.000000 0.000000 16 H 0.000002 0.000000 -0.026325 -0.007380 0.000000 0.000000 13 14 15 16 1 C -0.000107 -0.038250 -0.011369 0.004762 2 H -0.000053 0.000857 0.000182 -0.000208 3 H 0.000008 -0.005178 0.006146 0.000114 4 C 0.004762 -0.001160 0.000189 -0.000107 5 H 0.000114 0.000086 0.000016 0.000008 6 H -0.000208 0.001681 0.000071 -0.000053 7 C -0.026325 -0.000072 -0.000004 0.000002 8 H -0.007380 0.000001 -0.000001 0.000000 9 C 0.000002 0.648069 -0.040185 -0.026325 10 H 0.000000 -0.045469 0.005559 -0.007380 11 C 0.365961 0.000000 0.000000 0.000000 12 H -0.041580 0.000000 0.000000 0.000000 13 H 0.581275 0.000000 0.000000 0.000000 14 C 0.000000 4.999685 0.374874 0.365961 15 H 0.000000 0.374874 0.585067 -0.041580 16 H 0.000000 0.365961 -0.041580 0.581275 Mulliken charges: 1 1 C -0.296530 2 H 0.144091 3 H 0.130716 4 C -0.296530 5 H 0.130716 6 H 0.144091 7 C -0.038752 8 H 0.116995 9 C -0.038752 10 H 0.116995 11 C -0.301085 12 H 0.121036 13 H 0.123530 14 C -0.301085 15 H 0.121036 16 H 0.123530 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021723 4 C -0.021723 7 C 0.078242 9 C 0.078242 11 C -0.056519 14 C -0.056519 Electronic spatial extent (au): = 931.2339 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= -38.5760 YY= -35.9652 ZZ= -40.7960 XY= -0.1109 XZ= 1.1522 YZ= 0.0651 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1302 YY= 2.4805 ZZ= -2.3503 XY= -0.1109 XZ= 1.1522 YZ= 0.0651 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= -1048.4766 YYYY= -100.6461 ZZZZ= -84.6904 XXXY= -7.5094 XXXZ= 28.4455 YYYX= -0.6942 YYYZ= 1.0401 ZZZX= -0.1692 ZZZY= 2.0032 XXYY= -188.9319 XXZZ= -217.9946 YYZZ= -33.4806 XXYZ= -1.6477 YYXZ= 0.4009 ZZXY= -0.8762 N-N= 2.109939301761D+02 E-N=-9.647273358949D+02 KE= 2.331488454437D+02 Symmetry AG KE= 1.181512105528D+02 Symmetry AU KE= 1.149976348909D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RB3LYP|6-31G|C6H10|LH2213|20-Jan-2 016|0||# opt b3lyp/6-31g geom=connectivity integral=grid=ultrafine||Ti tle Card Required||0,1|C,0.5627151412,0.1796294979,-0.5055951791|H,0.2 45626588,-0.1579895852,-1.5036566212|H,0.6698814303,1.2715673082,-0.56 08351991|C,-0.5627151399,-0.1796294979,0.50559518|H,-0.669881429,-1.27 15673082,0.5608352|H,-0.2456265867,0.1579895852,1.5036566221|C,-1.8859 649124,0.4471499903,0.1480755246|H,-1.8967795574,1.5382886777,0.115086 8486|C,1.8859649137,-0.4471499903,-0.1480755238|H,1.8967795587,-1.5382 886777,-0.1150868477|C,-3.0074308101,-0.2259836149,-0.1349148638|H,-3. 0421380795,-1.3130587211,-0.1154123538|H,-3.9329432908,0.280266582,-0. 3926871094|C,3.0074308114,0.2259836149,0.1349148647|H,3.0421380808,1.3 130587211,0.1154123547|H,3.9329432921,-0.280266582,0.3926871103||Versi on=EM64W-G09RevD.01|State=1-AG|HF=-234.5597046|RMSD=3.686e-009|RMSF=4. 327e-005|Dipole=0.,0.,0.|Quadrupole=-0.0968338,1.8442139,-1.7473801,-0 .082482,0.8566056,0.0483644|PG=CI [X(C6H10)]||@ ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY DOESN'T HAVE TIME TO ROCK IT. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 20 11:39:53 2016.