Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8456. 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 07-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\anti2_ 6-31.chk 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; ---------- anti2_6-31 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.95624 0.21895 0.14653 H 2.97488 1.29341 0.15382 H 3.87296 -0.27455 0.40775 C 1.8702 -0.45418 -0.16909 H 1.89026 -1.53091 -0.16536 C 0.54387 0.16975 -0.5274 H 0.64951 1.24674 -0.60256 H 0.21005 -0.19759 -1.49283 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 -2.95624 -0.21895 -0.14653 H -3.87296 0.27455 -0.40775 H -2.97488 -1.29341 -0.15382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0848 estimate D2E/DX2 ! ! R7 R(6,8) 1.0856 estimate D2E/DX2 ! ! R8 R(6,9) 1.5528 estimate D2E/DX2 ! ! R9 R(9,10) 1.0848 estimate D2E/DX2 ! ! R10 R(9,11) 1.0856 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0734 estimate D2E/DX2 ! ! R15 R(14,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3095 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8227 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8675 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6797 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8058 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5065 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9612 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9726 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3488 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.715 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4122 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.3445 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4122 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3445 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3488 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.715 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9612 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9726 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5065 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8058 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6797 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8675 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8227 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3095 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9897 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -1.0921 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.1899 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.1081 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 6.7722 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 125.2257 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -114.6688 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -174.2692 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -55.8156 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 64.2899 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -58.2398 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 58.9374 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -62.8228 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.2398 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 62.8228 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.9374 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -64.2899 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 114.6688 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 174.2692 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -6.7722 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 55.8156 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -125.2257 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -179.1081 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 1.0921 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.1899 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -179.9897 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956243 0.218949 0.146530 2 1 0 2.974882 1.293409 0.153823 3 1 0 3.872959 -0.274552 0.407748 4 6 0 1.870201 -0.454176 -0.169087 5 1 0 1.890260 -1.530907 -0.165356 6 6 0 0.543872 0.169748 -0.527397 7 1 0 0.649511 1.246742 -0.602559 8 1 0 0.210047 -0.197587 -1.492832 9 6 0 -0.543872 -0.169748 0.527397 10 1 0 -0.649511 -1.246742 0.602559 11 1 0 -0.210047 0.197587 1.492832 12 6 0 -1.870201 0.454176 0.169087 13 1 0 -1.890260 1.530907 0.165356 14 6 0 -2.956243 -0.218949 -0.146530 15 1 0 -3.872959 0.274552 -0.407748 16 1 0 -2.974882 -1.293409 -0.153823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074646 0.000000 3 H 1.073380 1.824698 0.000000 4 C 1.316131 2.092521 2.091900 0.000000 5 H 2.072581 3.042210 2.416189 1.076924 0.000000 6 C 2.505221 2.763418 3.486361 1.508912 2.199104 7 H 2.634105 2.445740 3.704818 2.138014 3.073424 8 H 3.225307 3.546667 4.127354 2.138749 2.522508 9 C 3.542168 3.829101 4.419694 2.528584 2.873614 10 H 3.918887 4.448590 4.629885 2.751825 2.668497 11 H 3.440695 3.624575 4.251031 2.741204 3.185681 12 C 4.832225 4.917252 5.794125 3.863944 4.265380 13 H 5.020974 4.870948 6.044264 4.265380 4.876105 14 C 5.935919 6.128269 6.851884 4.832225 5.020974 15 H 6.851884 6.945959 7.808059 5.794125 6.044264 16 H 6.128269 6.495072 6.945959 4.917252 4.870948 6 7 8 9 10 6 C 0.000000 7 H 1.084769 0.000000 8 H 1.085559 1.752655 0.000000 9 C 1.552751 2.169656 2.156501 0.000000 10 H 2.169656 3.058959 2.496043 1.084769 0.000000 11 H 2.156501 2.496043 3.040860 1.085559 1.752655 12 C 2.528584 2.751825 2.741204 1.508912 2.138014 13 H 2.873614 2.668497 3.185681 2.199104 3.073424 14 C 3.542168 3.918887 3.440695 2.505221 2.634105 15 H 4.419694 4.629885 4.251031 3.486361 3.704818 16 H 3.829101 4.448590 3.624575 2.763418 2.445740 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 H 2.522508 1.076924 0.000000 14 C 3.225307 1.316131 2.072581 0.000000 15 H 4.127354 2.091900 2.416189 1.073381 0.000000 16 H 3.546667 2.092521 3.042210 1.074646 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956243 0.218949 0.146530 2 1 0 2.974882 1.293409 0.153823 3 1 0 3.872959 -0.274552 0.407748 4 6 0 1.870201 -0.454176 -0.169087 5 1 0 1.890260 -1.530907 -0.165356 6 6 0 0.543872 0.169748 -0.527397 7 1 0 0.649511 1.246742 -0.602559 8 1 0 0.210047 -0.197587 -1.492832 9 6 0 -0.543872 -0.169748 0.527397 10 1 0 -0.649511 -1.246742 0.602559 11 1 0 -0.210047 0.197587 1.492832 12 6 0 -1.870201 0.454176 0.169087 13 1 0 -1.890260 1.530907 0.165356 14 6 0 -2.956243 -0.218949 -0.146530 15 1 0 -3.872959 0.274552 -0.407748 16 1 0 -2.974882 -1.293409 -0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053265 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 213.0976917150 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 4.985725 0.377152 0.367118 0.660010 -0.047342 -0.039164 2 H 0.377152 0.586810 -0.043008 -0.040951 0.006136 -0.012801 3 H 0.367118 -0.043008 0.584150 -0.026518 -0.008333 0.005277 4 C 0.660010 -0.040951 -0.026518 4.843991 0.372551 0.350108 5 H -0.047342 0.006136 -0.008333 0.372551 0.610768 -0.054054 6 C -0.039164 -0.012801 0.005277 0.350108 -0.054054 5.131046 7 H -0.005619 0.006373 0.000116 -0.044648 0.005201 0.376183 8 H 0.001565 0.000213 -0.000234 -0.035321 -0.002631 0.367686 9 C -0.002062 0.000237 -0.000118 -0.046907 -0.001977 0.309624 10 H 0.000081 0.000021 0.000009 -0.001759 0.003855 -0.042008 11 H 0.002112 0.000114 -0.000073 0.000394 -0.000254 -0.046207 12 C -0.000057 -0.000009 0.000003 0.005392 0.000041 -0.046907 13 H 0.000002 -0.000001 0.000000 0.000041 0.000004 -0.001977 14 C -0.000001 0.000000 0.000000 -0.000057 0.000002 -0.002062 15 H 0.000000 0.000000 0.000000 0.000003 0.000000 -0.000118 16 H 0.000000 0.000000 0.000000 -0.000009 -0.000001 0.000237 7 8 9 10 11 12 1 C -0.005619 0.001565 -0.002062 0.000081 0.002112 -0.000057 2 H 0.006373 0.000213 0.000237 0.000021 0.000114 -0.000009 3 H 0.000116 -0.000234 -0.000118 0.000009 -0.000073 0.000003 4 C -0.044648 -0.035321 -0.046907 -0.001759 0.000394 0.005392 5 H 0.005201 -0.002631 -0.001977 0.003855 -0.000254 0.000041 6 C 0.376183 0.367686 0.309624 -0.042008 -0.046207 -0.046907 7 H 0.608175 -0.037030 -0.042008 0.005579 -0.005063 -0.001759 8 H -0.037030 0.605484 -0.046207 -0.005063 0.006436 0.000394 9 C -0.042008 -0.046207 5.131046 0.376183 0.367686 0.350108 10 H 0.005579 -0.005063 0.376183 0.608175 -0.037030 -0.044648 11 H -0.005063 0.006436 0.367686 -0.037030 0.605484 -0.035321 12 C -0.001759 0.000394 0.350108 -0.044648 -0.035321 4.843991 13 H 0.003855 -0.000254 -0.054054 0.005201 -0.002631 0.372551 14 C 0.000081 0.002112 -0.039164 -0.005619 0.001565 0.660010 15 H 0.000009 -0.000073 0.005277 0.000116 -0.000234 -0.026518 16 H 0.000021 0.000114 -0.012801 0.006373 0.000213 -0.040951 13 14 15 16 1 C 0.000002 -0.000001 0.000000 0.000000 2 H -0.000001 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000041 -0.000057 0.000003 -0.000009 5 H 0.000004 0.000002 0.000000 -0.000001 6 C -0.001977 -0.002062 -0.000118 0.000237 7 H 0.003855 0.000081 0.000009 0.000021 8 H -0.000254 0.002112 -0.000073 0.000114 9 C -0.054054 -0.039164 0.005277 -0.012801 10 H 0.005201 -0.005619 0.000116 0.006373 11 H -0.002631 0.001565 -0.000234 0.000213 12 C 0.372551 0.660010 -0.026518 -0.040951 13 H 0.610768 -0.047342 -0.008333 0.006136 14 C -0.047342 4.985725 0.367118 0.377152 15 H -0.008333 0.367118 0.584150 -0.043008 16 H 0.006136 0.377152 -0.043008 0.586810 Mulliken charges: 1 1 C -0.299518 2 H 0.119713 3 H 0.121611 4 C -0.036319 5 H 0.116034 6 C -0.294863 7 H 0.130534 8 H 0.142809 9 C -0.294863 10 H 0.130534 11 H 0.142809 12 C -0.036319 13 H 0.116034 14 C -0.299518 15 H 0.121611 16 H 0.119713 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.058195 4 C 0.079715 6 C -0.021520 9 C -0.021520 12 C 0.079715 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= 2.130976917150D+02 E-N=-9.692043621729D+02 KE= 2.334763593621D+02 Symmetry AG KE= 1.183180159900D+02 Symmetry AU KE= 1.151583433722D+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 0.015610367 0.007928950 0.004397566 2 1 0.000592360 0.009454267 0.000100409 3 1 0.008302322 -0.003601950 0.002453699 4 6 -0.021748849 -0.002462002 -0.007953111 5 1 -0.000154776 -0.010186850 0.000097102 6 6 0.004743453 -0.007998380 0.010233006 7 1 0.000841271 0.008519835 -0.001349165 8 1 -0.003110932 -0.002142033 -0.008087037 9 6 -0.004743453 0.007998380 -0.010233006 10 1 -0.000841271 -0.008519835 0.001349165 11 1 0.003110932 0.002142033 0.008087037 12 6 0.021748849 0.002462002 0.007953111 13 1 0.000154776 0.010186850 -0.000097102 14 6 -0.015610367 -0.007928950 -0.004397566 15 1 -0.008302322 0.003601950 -0.002453699 16 1 -0.000592360 -0.009454267 -0.000100409 ------------------------------------------------------------------- Cartesian Forces: Max 0.021748849 RMS 0.007894248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028936399 RMS 0.006194005 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=-5.37027221D-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 1.14D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 0.00946 0.00000 0.02545 0.02545 2.05624 R2 2.02840 0.00934 0.00000 0.02502 0.02502 2.05342 R3 2.48713 0.02894 0.00000 0.04561 0.04561 2.53274 R4 2.03509 0.01018 0.00000 0.02759 0.02759 2.06268 R5 2.85143 0.00160 0.00000 0.00501 0.00501 2.85644 R6 2.04992 0.00863 0.00000 0.02401 0.02401 2.07393 R7 2.05141 0.00887 0.00000 0.02474 0.02474 2.07615 R8 2.93427 0.00352 0.00000 0.01260 0.01260 2.94687 R9 2.04992 0.00863 0.00000 0.02401 0.02401 2.07393 R10 2.05141 0.00887 0.00000 0.02474 0.02474 2.07615 R11 2.85143 0.00160 0.00000 0.00501 0.00501 2.85644 R12 2.03509 0.01018 0.00000 0.02759 0.02759 2.06268 R13 2.48713 0.02894 0.00000 0.04561 0.04561 2.53274 R14 2.02840 0.00934 0.00000 0.02502 0.02502 2.05342 R15 2.03079 0.00946 0.00000 0.02545 0.02545 2.05624 A1 2.02998 -0.00081 0.00000 -0.00492 -0.00492 2.02506 A2 2.12621 0.00004 0.00000 0.00025 0.00025 2.12646 A3 2.12699 0.00077 0.00000 0.00467 0.00467 2.13166 A4 2.08880 -0.00053 0.00000 -0.00182 -0.00182 2.08699 A5 2.17827 0.00170 0.00000 0.00753 0.00753 2.18580 A6 2.01597 -0.00117 0.00000 -0.00572 -0.00572 2.01025 A7 1.91918 -0.00122 0.00000 -0.00387 -0.00392 1.91527 A8 1.91938 -0.00056 0.00000 0.00057 0.00056 1.91995 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 1.90960 -0.00052 0.00000 0.00009 0.00005 1.90966 A12 1.89097 -0.00126 0.00000 -0.00596 -0.00601 1.88496 A13 1.90960 -0.00052 0.00000 0.00009 0.00005 1.90966 A14 1.89097 -0.00126 0.00000 -0.00596 -0.00601 1.88496 A15 1.94340 0.00347 0.00000 0.01833 0.01829 1.96170 A16 1.87998 -0.00002 0.00000 -0.01012 -0.01015 1.86983 A17 1.91918 -0.00122 0.00000 -0.00387 -0.00392 1.91527 A18 1.91938 -0.00056 0.00000 0.00057 0.00056 1.91995 A19 2.01597 -0.00117 0.00000 -0.00572 -0.00572 2.01025 A20 2.17827 0.00170 0.00000 0.00753 0.00753 2.18580 A21 2.08880 -0.00053 0.00000 -0.00182 -0.00182 2.08699 A22 2.12699 0.00077 0.00000 0.00467 0.00467 2.13166 A23 2.12621 0.00004 0.00000 0.00025 0.00025 2.12646 A24 2.02998 -0.00081 0.00000 -0.00492 -0.00492 2.02506 D1 3.14141 -0.00006 0.00000 -0.00145 -0.00145 3.13996 D2 -0.01906 -0.00008 0.00000 -0.00242 -0.00242 -0.02148 D3 0.00331 -0.00006 0.00000 -0.00141 -0.00141 0.00191 D4 3.12603 -0.00008 0.00000 -0.00237 -0.00237 3.12365 D5 0.11820 0.00053 0.00000 -0.00183 -0.00183 0.11636 D6 2.18560 -0.00058 0.00000 -0.01626 -0.01627 2.16933 D7 -2.00135 -0.00029 0.00000 -0.01150 -0.01148 -2.01283 D8 -3.04157 0.00051 0.00000 -0.00273 -0.00273 -3.04430 D9 -0.97417 -0.00060 0.00000 -0.01716 -0.01717 -0.99134 D10 1.12207 -0.00031 0.00000 -0.01240 -0.01238 1.10969 D11 -1.01648 0.00039 0.00000 0.00723 0.00726 -1.00922 D12 1.02865 -0.00064 0.00000 -0.00821 -0.00818 1.02048 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.09646 -0.00103 0.00000 -0.01544 -0.01543 -1.11190 D16 1.01648 -0.00039 0.00000 -0.00723 -0.00726 1.00922 D17 1.09646 0.00103 0.00000 0.01544 0.01543 1.11190 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02865 0.00064 0.00000 0.00821 0.00818 -1.02048 D20 -1.12207 0.00031 0.00000 0.01240 0.01238 -1.10969 D21 2.00135 0.00029 0.00000 0.01150 0.01148 2.01283 D22 3.04157 -0.00051 0.00000 0.00273 0.00273 3.04430 D23 -0.11820 -0.00053 0.00000 0.00183 0.00183 -0.11636 D24 0.97417 0.00060 0.00000 0.01716 0.01717 0.99134 D25 -2.18560 0.00058 0.00000 0.01626 0.01627 -2.16933 D26 -3.12603 0.00008 0.00000 0.00237 0.00237 -3.12365 D27 0.01906 0.00008 0.00000 0.00242 0.00242 0.02148 D28 -0.00331 0.00006 0.00000 0.00141 0.00141 -0.00191 D29 -3.14141 0.00006 0.00000 0.00145 0.00145 -3.13996 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 2.997929 0.225055 0.146094 2 1 0 3.024481 1.312838 0.149676 3 1 0 3.926001 -0.275421 0.408682 4 6 0 1.885896 -0.453981 -0.167926 5 1 0 1.901120 -1.545379 -0.161212 6 6 0 0.554587 0.168432 -0.521545 7 1 0 0.663670 1.257709 -0.599169 8 1 0 0.219075 -0.194003 -1.502925 9 6 0 -0.554587 -0.168432 0.521545 10 1 0 -0.663670 -1.257709 0.599169 11 1 0 -0.219075 0.194003 1.502925 12 6 0 -1.885896 0.453981 0.167926 13 1 0 -1.901120 1.545379 0.161212 14 6 0 -2.997929 -0.225055 -0.146094 15 1 0 -3.926001 0.275421 -0.408682 16 1 0 -3.024481 -1.312838 -0.149676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088113 0.000000 3 H 1.086621 1.844556 0.000000 4 C 1.340267 2.125770 2.127531 0.000000 5 H 2.105199 3.086745 2.457176 1.091524 0.000000 6 C 2.533548 2.803672 3.525444 1.511564 2.209103 7 H 2.659052 2.477345 3.742867 2.147019 3.095221 8 H 3.258358 3.587752 4.171590 2.151302 2.540803 9 C 3.593907 3.891295 4.483286 2.552032 2.897005 10 H 3.976327 4.517988 4.697473 2.781133 2.690554 11 H 3.491571 3.688324 4.312700 2.764513 3.207808 12 C 4.889236 4.984954 5.862434 3.894047 4.295027 13 H 5.073871 4.931101 6.109983 4.295027 4.910577 14 C 6.019824 6.222702 6.946302 4.889236 5.073871 15 H 6.946302 7.049624 7.913623 5.862434 6.109983 16 H 6.222702 6.601040 7.049624 4.984954 4.931101 6 7 8 9 10 6 C 0.000000 7 H 1.097474 0.000000 8 H 1.098651 1.766892 0.000000 9 C 1.559417 2.184955 2.167414 0.000000 10 H 2.184955 3.086288 2.515851 1.097474 0.000000 11 H 2.167414 2.515851 3.062296 1.098651 1.766892 12 C 2.552032 2.781133 2.764513 1.511564 2.147019 13 H 2.897005 2.690554 3.207808 2.209103 3.095221 14 C 3.593907 3.976327 3.491571 2.533548 2.659052 15 H 4.483286 4.697473 4.312700 3.525444 3.742867 16 H 3.891295 4.517988 3.688324 2.803672 2.477345 11 12 13 14 15 11 H 0.000000 12 C 2.151302 0.000000 13 H 2.540803 1.091524 0.000000 14 C 3.258358 1.340267 2.105199 0.000000 15 H 4.171590 2.127531 2.457176 1.086621 0.000000 16 H 3.587752 2.125770 3.086745 1.088113 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 2.997929 0.225055 0.146094 2 1 0 3.024481 1.312838 0.149676 3 1 0 3.926001 -0.275421 0.408682 4 6 0 1.885896 -0.453981 -0.167926 5 1 0 1.901120 -1.545379 -0.161212 6 6 0 0.554587 0.168432 -0.521545 7 1 0 0.663670 1.257709 -0.599169 8 1 0 0.219075 -0.194003 -1.502925 9 6 0 -0.554587 -0.168432 0.521545 10 1 0 -0.663670 -1.257709 0.599169 11 1 0 -0.219075 0.194003 1.502925 12 6 0 -1.885896 0.453981 0.167926 13 1 0 -1.901120 1.545379 0.161212 14 6 0 -2.997929 -0.225055 -0.146094 15 1 0 -3.926001 0.275421 -0.408682 16 1 0 -3.024481 -1.312838 -0.149676 --------------------------------------------------------------------- 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 210.8388618921 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: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\anti2_6-31.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 -0.001377127 -0.001217986 -0.000511166 2 1 -0.000461488 -0.000177001 -0.000050167 3 1 -0.000480117 -0.000194779 -0.000313190 4 6 -0.000553774 0.001823589 0.000034537 5 1 0.000739619 -0.000000141 0.000402176 6 6 0.001445129 -0.001212277 0.002457809 7 1 -0.000296708 0.000516402 -0.000275053 8 1 -0.000009622 0.000177657 -0.000690442 9 6 -0.001445129 0.001212277 -0.002457809 10 1 0.000296708 -0.000516402 0.000275053 11 1 0.000009622 -0.000177657 0.000690442 12 6 0.000553774 -0.001823589 -0.000034537 13 1 -0.000739619 0.000000141 -0.000402176 14 6 0.001377127 0.001217986 0.000511166 15 1 0.000480117 0.000194779 0.000313190 16 1 0.000461488 0.000177001 0.000050167 ------------------------------------------------------------------- Cartesian Forces: Max 0.002457809 RMS 0.000892896 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=-9.82033341D-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 6.01D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05624 -0.00019 -0.00134 0.00123 -0.00012 2.05612 R2 2.05342 -0.00040 -0.00132 0.00067 -0.00065 2.05276 R3 2.53274 -0.00293 -0.00241 -0.00131 -0.00372 2.52902 R4 2.06268 0.00001 -0.00146 0.00189 0.00044 2.06312 R5 2.85644 -0.00208 -0.00026 -0.00592 -0.00618 2.85026 R6 2.07393 0.00050 -0.00127 0.00296 0.00169 2.07562 R7 2.07615 0.00056 -0.00131 0.00317 0.00186 2.07801 R8 2.94687 -0.00147 -0.00066 -0.00425 -0.00492 2.94196 R9 2.07393 0.00050 -0.00127 0.00296 0.00169 2.07562 R10 2.07615 0.00056 -0.00131 0.00317 0.00186 2.07801 R11 2.85644 -0.00208 -0.00026 -0.00592 -0.00618 2.85026 R12 2.06268 0.00001 -0.00146 0.00189 0.00044 2.06312 R13 2.53274 -0.00293 -0.00241 -0.00131 -0.00372 2.52902 R14 2.05342 -0.00040 -0.00132 0.00067 -0.00065 2.05276 R15 2.05624 -0.00019 -0.00134 0.00123 -0.00012 2.05612 A1 2.02506 0.00060 0.00026 0.00324 0.00350 2.02856 A2 2.12646 -0.00033 -0.00001 -0.00194 -0.00196 2.12450 A3 2.13166 -0.00027 -0.00025 -0.00130 -0.00155 2.13011 A4 2.08699 -0.00065 0.00010 -0.00425 -0.00415 2.08283 A5 2.18580 -0.00039 -0.00040 -0.00118 -0.00158 2.18422 A6 2.01025 0.00104 0.00030 0.00549 0.00579 2.01604 A7 1.91527 0.00026 0.00021 0.00257 0.00278 1.91805 A8 1.91995 -0.00008 -0.00003 -0.00071 -0.00074 1.91921 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 1.90966 -0.00008 0.00000 -0.00013 -0.00014 1.90952 A12 1.88496 0.00018 0.00032 0.00042 0.00074 1.88571 A13 1.90966 -0.00008 0.00000 -0.00013 -0.00014 1.90952 A14 1.88496 0.00018 0.00032 0.00042 0.00074 1.88571 A15 1.96170 -0.00006 -0.00097 0.00168 0.00071 1.96241 A16 1.86983 -0.00023 0.00054 -0.00416 -0.00362 1.86621 A17 1.91527 0.00026 0.00021 0.00257 0.00278 1.91805 A18 1.91995 -0.00008 -0.00003 -0.00071 -0.00074 1.91921 A19 2.01025 0.00104 0.00030 0.00549 0.00579 2.01604 A20 2.18580 -0.00039 -0.00040 -0.00118 -0.00158 2.18422 A21 2.08699 -0.00065 0.00010 -0.00425 -0.00415 2.08283 A22 2.13166 -0.00027 -0.00025 -0.00130 -0.00155 2.13011 A23 2.12646 -0.00033 -0.00001 -0.00194 -0.00196 2.12450 A24 2.02506 0.00060 0.00026 0.00324 0.00350 2.02856 D1 3.13996 0.00002 0.00008 -0.00017 -0.00009 3.13987 D2 -0.02148 0.00011 0.00013 0.00391 0.00403 -0.01745 D3 0.00191 0.00011 0.00007 0.00228 0.00236 0.00426 D4 3.12365 0.00019 0.00013 0.00636 0.00648 3.13013 D5 0.11636 -0.00007 0.00010 -0.01478 -0.01468 0.10168 D6 2.16933 -0.00024 0.00086 -0.01874 -0.01788 2.15145 D7 -2.01283 -0.00011 0.00061 -0.01757 -0.01697 -2.02981 D8 -3.04430 0.00000 0.00014 -0.01095 -0.01080 -3.05510 D9 -0.99134 -0.00018 0.00091 -0.01491 -0.01400 -1.00534 D10 1.10969 -0.00005 0.00065 -0.01375 -0.01309 1.09660 D11 -1.00922 0.00023 -0.00038 0.00432 0.00393 -1.00529 D12 1.02048 0.00002 0.00043 -0.00046 -0.00003 1.02044 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11190 -0.00022 0.00081 -0.00478 -0.00397 -1.11586 D16 1.00922 -0.00023 0.00038 -0.00432 -0.00393 1.00529 D17 1.11190 0.00022 -0.00081 0.00478 0.00397 1.11586 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02048 -0.00002 -0.00043 0.00046 0.00003 -1.02044 D20 -1.10969 0.00005 -0.00065 0.01375 0.01309 -1.09660 D21 2.01283 0.00011 -0.00061 0.01757 0.01697 2.02981 D22 3.04430 0.00000 -0.00014 0.01095 0.01080 3.05510 D23 -0.11636 0.00007 -0.00010 0.01478 0.01468 -0.10168 D24 0.99134 0.00018 -0.00091 0.01491 0.01400 1.00534 D25 -2.16933 0.00024 -0.00086 0.01874 0.01788 -2.15145 D26 -3.12365 -0.00019 -0.00013 -0.00636 -0.00648 -3.13013 D27 0.02148 -0.00011 -0.00013 -0.00391 -0.00403 0.01745 D28 -0.00191 -0.00011 -0.00007 -0.00228 -0.00236 -0.00426 D29 -3.13996 -0.00002 -0.00008 0.00017 0.00009 -3.13987 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 2.996086 0.224655 0.143626 2 1 0 3.022686 1.312378 0.140923 3 1 0 3.923871 -0.277605 0.402363 4 6 0 1.883056 -0.452835 -0.161692 5 1 0 1.900612 -1.544366 -0.148290 6 6 0 0.556559 0.171192 -0.516580 7 1 0 0.664075 1.261868 -0.589254 8 1 0 0.226395 -0.184415 -1.503360 9 6 0 -0.556559 -0.171192 0.516580 10 1 0 -0.664075 -1.261868 0.589254 11 1 0 -0.226395 0.184415 1.503360 12 6 0 -1.883056 0.452835 0.161692 13 1 0 -1.900612 1.544366 0.148290 14 6 0 -2.996086 -0.224655 -0.143626 15 1 0 -3.923871 0.277605 -0.402363 16 1 0 -3.022686 -1.312378 -0.140923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088052 0.000000 3 H 1.086275 1.846221 0.000000 4 C 1.338301 2.122807 2.124568 0.000000 5 H 2.101122 3.082804 2.449791 1.091754 0.000000 6 C 2.527850 2.795782 3.519185 1.508293 2.210262 7 H 2.655410 2.469565 3.738923 2.146842 3.098132 8 H 3.248244 3.572575 4.160744 2.148638 2.547290 9 C 3.594034 3.892697 4.483148 2.547763 2.892291 10 H 3.975565 4.518843 4.696057 2.776027 2.683542 11 H 3.497840 3.699333 4.318607 2.761933 3.200124 12 C 4.884508 4.980516 5.857632 3.886954 4.289644 13 H 5.071422 4.928766 6.108087 4.289644 4.906887 14 C 6.015856 6.218445 6.941665 4.884508 5.071422 15 H 6.941665 7.044186 7.908406 5.857632 6.108087 16 H 6.218445 6.596612 7.044186 4.980516 4.928766 6 7 8 9 10 6 C 0.000000 7 H 1.098369 0.000000 8 H 1.099637 1.766037 0.000000 9 C 1.556816 2.183226 2.166414 0.000000 10 H 2.183226 3.085791 2.516521 1.098369 0.000000 11 H 2.166414 2.516521 3.062911 1.099637 1.766037 12 C 2.547763 2.776027 2.761933 1.508293 2.146842 13 H 2.892291 2.683542 3.200124 2.210262 3.098132 14 C 3.594034 3.975565 3.497840 2.527850 2.655410 15 H 4.483148 4.696057 4.318607 3.519185 3.738923 16 H 3.892697 4.518843 3.699333 2.795782 2.469565 11 12 13 14 15 11 H 0.000000 12 C 2.148638 0.000000 13 H 2.547290 1.091754 0.000000 14 C 3.248244 1.338301 2.101122 0.000000 15 H 4.160744 2.124568 2.449791 1.086275 0.000000 16 H 3.572575 2.122807 3.082804 1.088052 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 2.996086 0.224655 0.143626 2 1 0 3.022686 1.312378 0.140923 3 1 0 3.923871 -0.277605 0.402363 4 6 0 1.883056 -0.452835 -0.161692 5 1 0 1.900612 -1.544366 -0.148290 6 6 0 0.556559 0.171192 -0.516580 7 1 0 0.664075 1.261868 -0.589254 8 1 0 0.226395 -0.184415 -1.503360 9 6 0 -0.556559 -0.171192 0.516580 10 1 0 -0.664075 -1.261868 0.589254 11 1 0 -0.226395 0.184415 1.503360 12 6 0 -1.883056 0.452835 0.161692 13 1 0 -1.900612 1.544366 0.148290 14 6 0 -2.996086 -0.224655 -0.143626 15 1 0 -3.923871 0.277605 -0.402363 16 1 0 -3.022686 -1.312378 -0.140923 --------------------------------------------------------------------- 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 211.0799368499 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: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\anti2_6-31.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 0.000272970 -0.000083266 -0.000137631 2 1 -0.000093387 -0.000152392 0.000037281 3 1 -0.000184474 0.000023575 -0.000058422 4 6 -0.000342469 0.000372544 -0.000218827 5 1 0.000105646 0.000115979 0.000196098 6 6 0.000356453 -0.000585208 0.000908365 7 1 -0.000024742 -0.000014349 -0.000079330 8 1 -0.000007908 0.000190611 -0.000224861 9 6 -0.000356453 0.000585208 -0.000908365 10 1 0.000024742 0.000014349 0.000079330 11 1 0.000007908 -0.000190611 0.000224861 12 6 0.000342469 -0.000372544 0.000218827 13 1 -0.000105646 -0.000115979 -0.000196098 14 6 -0.000272970 0.000083266 0.000137631 15 1 0.000184474 -0.000023575 0.000058422 16 1 0.000093387 0.000152392 -0.000037281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000908365 RMS 0.000283393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000369668 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=-4.50036027D-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 1.19D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05612 -0.00015 -0.00004 -0.00037 -0.00041 2.05571 R2 2.05276 -0.00018 -0.00022 -0.00038 -0.00061 2.05216 R3 2.52902 -0.00015 -0.00126 0.00065 -0.00061 2.52841 R4 2.06312 -0.00011 0.00015 -0.00029 -0.00015 2.06297 R5 2.85026 -0.00037 -0.00210 -0.00052 -0.00262 2.84764 R6 2.07562 -0.00001 0.00057 -0.00016 0.00042 2.07603 R7 2.07801 0.00014 0.00063 0.00041 0.00104 2.07906 R8 2.94196 -0.00025 -0.00167 -0.00033 -0.00200 2.93996 R9 2.07562 -0.00001 0.00057 -0.00016 0.00042 2.07603 R10 2.07801 0.00014 0.00063 0.00041 0.00104 2.07906 R11 2.85026 -0.00037 -0.00210 -0.00052 -0.00262 2.84764 R12 2.06312 -0.00011 0.00015 -0.00029 -0.00015 2.06297 R13 2.52902 -0.00015 -0.00126 0.00065 -0.00061 2.52841 R14 2.05276 -0.00018 -0.00022 -0.00038 -0.00061 2.05216 R15 2.05612 -0.00015 -0.00004 -0.00037 -0.00041 2.05571 A1 2.02856 0.00010 0.00119 0.00023 0.00141 2.02997 A2 2.12450 -0.00006 -0.00067 -0.00016 -0.00082 2.12368 A3 2.13011 -0.00004 -0.00053 -0.00006 -0.00058 2.12953 A4 2.08283 -0.00024 -0.00141 -0.00113 -0.00255 2.08029 A5 2.18422 0.00015 -0.00054 0.00125 0.00071 2.18493 A6 2.01604 0.00008 0.00197 -0.00012 0.00185 2.01788 A7 1.91805 -0.00012 0.00094 -0.00115 -0.00021 1.91784 A8 1.91921 -0.00006 -0.00025 0.00033 0.00008 1.91929 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 1.90952 -0.00004 -0.00005 0.00018 0.00013 1.90965 A12 1.88571 -0.00007 0.00025 -0.00017 0.00008 1.88579 A13 1.90952 -0.00004 -0.00005 0.00018 0.00013 1.90965 A14 1.88571 -0.00007 0.00025 -0.00017 0.00008 1.88579 A15 1.96241 0.00034 0.00024 0.00280 0.00304 1.96545 A16 1.86621 -0.00006 -0.00123 -0.00223 -0.00347 1.86274 A17 1.91805 -0.00012 0.00094 -0.00115 -0.00021 1.91784 A18 1.91921 -0.00006 -0.00025 0.00033 0.00008 1.91929 A19 2.01604 0.00008 0.00197 -0.00012 0.00185 2.01788 A20 2.18422 0.00015 -0.00054 0.00125 0.00071 2.18493 A21 2.08283 -0.00024 -0.00141 -0.00113 -0.00255 2.08029 A22 2.13011 -0.00004 -0.00053 -0.00006 -0.00058 2.12953 A23 2.12450 -0.00006 -0.00067 -0.00016 -0.00082 2.12368 A24 2.02856 0.00010 0.00119 0.00023 0.00141 2.02997 D1 3.13987 0.00005 -0.00003 0.00204 0.00201 -3.14130 D2 -0.01745 0.00005 0.00137 0.00167 0.00304 -0.01441 D3 0.00426 0.00000 0.00080 -0.00030 0.00051 0.00477 D4 3.13013 0.00001 0.00220 -0.00067 0.00153 3.13166 D5 0.10168 0.00001 -0.00499 -0.01300 -0.01799 0.08369 D6 2.15145 -0.00018 -0.00608 -0.01621 -0.02229 2.12916 D7 -2.02981 -0.00009 -0.00577 -0.01433 -0.02010 -2.04991 D8 -3.05510 0.00001 -0.00367 -0.01336 -0.01703 -3.07214 D9 -1.00534 -0.00018 -0.00476 -0.01658 -0.02133 -1.02667 D10 1.09660 -0.00009 -0.00445 -0.01470 -0.01915 1.07745 D11 -1.00529 0.00005 0.00134 0.00056 0.00190 -1.00338 D12 1.02044 -0.00009 -0.00001 -0.00208 -0.00210 1.01835 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11586 -0.00013 -0.00135 -0.00265 -0.00400 -1.11986 D16 1.00529 -0.00005 -0.00134 -0.00056 -0.00190 1.00338 D17 1.11586 0.00013 0.00135 0.00265 0.00400 1.11986 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02044 0.00009 0.00001 0.00208 0.00210 -1.01835 D20 -1.09660 0.00009 0.00445 0.01470 0.01915 -1.07745 D21 2.02981 0.00009 0.00577 0.01433 0.02010 2.04991 D22 3.05510 -0.00001 0.00367 0.01336 0.01703 3.07214 D23 -0.10168 -0.00001 0.00499 0.01300 0.01799 -0.08369 D24 1.00534 0.00018 0.00476 0.01658 0.02133 1.02667 D25 -2.15145 0.00018 0.00608 0.01621 0.02229 -2.12916 D26 -3.13013 -0.00001 -0.00220 0.00067 -0.00153 -3.13166 D27 0.01745 -0.00005 -0.00137 -0.00167 -0.00304 0.01441 D28 -0.00426 0.00000 -0.00080 0.00030 -0.00051 -0.00477 D29 -3.13987 -0.00005 0.00003 -0.00204 -0.00201 3.14130 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=-1.583768D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001033 0.225107 0.139294 2 1 0 3.030648 1.312489 0.128973 3 1 0 3.927446 -0.279176 0.397661 4 6 0 1.884245 -0.450197 -0.155555 5 1 0 1.900129 -1.541513 -0.132396 6 6 0 0.559880 0.174699 -0.510990 7 1 0 0.667195 1.266088 -0.576194 8 1 0 0.235482 -0.171453 -1.503643 9 6 0 -0.559880 -0.174699 0.510990 10 1 0 -0.667195 -1.266088 0.576194 11 1 0 -0.235482 0.171453 1.503643 12 6 0 -1.884245 0.450197 0.155555 13 1 0 -1.900129 1.541513 0.132396 14 6 0 -3.001033 -0.225107 -0.139294 15 1 0 -3.927446 0.279176 -0.397661 16 1 0 -3.030648 -1.312489 -0.128973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087835 0.000000 3 H 1.085954 1.846575 0.000000 4 C 1.337979 2.121852 2.123669 0.000000 5 H 2.099226 3.080863 2.446318 1.091677 0.000000 6 C 2.526784 2.794425 3.517407 1.506908 2.210200 7 H 2.653746 2.466845 3.737041 2.145643 3.098339 8 H 3.241107 3.560965 4.154175 2.147897 2.555080 9 C 3.602513 3.905068 4.489973 2.548319 2.886827 10 H 3.983772 4.530243 4.702829 2.776865 2.677519 11 H 3.512742 3.722806 4.330846 2.762721 3.189312 12 C 4.890488 4.990032 5.862282 3.887031 4.286177 13 H 5.074875 4.936094 6.111130 4.286177 4.900727 14 C 6.025371 6.230356 6.949465 4.890488 5.074875 15 H 6.949465 7.054088 7.914773 5.862282 6.111130 16 H 6.230356 6.610321 7.054088 4.990032 4.936094 6 7 8 9 10 6 C 0.000000 7 H 1.098589 0.000000 8 H 1.100189 1.764387 0.000000 9 C 1.555758 2.182555 2.165954 0.000000 10 H 2.182555 3.085532 2.517692 1.098589 0.000000 11 H 2.165954 2.517692 3.063195 1.100189 1.764387 12 C 2.548319 2.776865 2.762721 1.506908 2.145643 13 H 2.886827 2.677519 3.189312 2.210200 3.098339 14 C 3.602513 3.983772 3.512742 2.526784 2.653746 15 H 4.489973 4.702829 4.330846 3.517407 3.737041 16 H 3.905068 4.530243 3.722806 2.794425 2.466845 11 12 13 14 15 11 H 0.000000 12 C 2.147897 0.000000 13 H 2.555080 1.091677 0.000000 14 C 3.241107 1.337979 2.099226 0.000000 15 H 4.154175 2.123669 2.446318 1.085954 0.000000 16 H 3.560965 2.121852 3.080863 1.087835 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 3.001033 0.225107 0.139294 2 1 0 3.030648 1.312489 0.128973 3 1 0 3.927446 -0.279176 0.397661 4 6 0 1.884245 -0.450197 -0.155555 5 1 0 1.900129 -1.541513 -0.132396 6 6 0 0.559880 0.174699 -0.510990 7 1 0 0.667195 1.266088 -0.576194 8 1 0 0.235482 -0.171453 -1.503643 9 6 0 -0.559880 -0.174699 0.510990 10 1 0 -0.667195 -1.266088 0.576194 11 1 0 -0.235482 0.171453 1.503643 12 6 0 -1.884245 0.450197 0.155555 13 1 0 -1.900129 1.541513 0.132396 14 6 0 -3.001033 -0.225107 -0.139294 15 1 0 -3.927446 0.279176 -0.397661 16 1 0 -3.030648 -1.312489 -0.128973 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0751033 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 211.0767660030 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: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\anti2_6-31.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 0.000227925 0.000195680 -0.000015920 2 1 0.000063101 -0.000007339 0.000031445 3 1 0.000030496 0.000024919 -0.000024439 4 6 0.000010020 -0.000224829 0.000073917 5 1 -0.000120352 0.000009538 0.000031400 6 6 -0.000336682 0.000084780 -0.000090195 7 1 0.000031374 -0.000051047 0.000059093 8 1 0.000052414 0.000026835 0.000010229 9 6 0.000336682 -0.000084780 0.000090195 10 1 -0.000031374 0.000051047 -0.000059093 11 1 -0.000052414 -0.000026835 -0.000010229 12 6 -0.000010020 0.000224829 -0.000073917 13 1 0.000120352 -0.000009538 -0.000031400 14 6 -0.000227925 -0.000195680 0.000015920 15 1 -0.000030496 -0.000024919 0.000024439 16 1 -0.000063101 0.000007339 -0.000031445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336682 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 0.000374161 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=-1.10566043D-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 2.28D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05571 -0.00001 -0.00018 0.00013 -0.00005 2.05566 R2 2.05216 0.00001 -0.00022 0.00013 -0.00009 2.05206 R3 2.52841 0.00037 0.00004 0.00034 0.00038 2.52880 R4 2.06297 -0.00001 -0.00010 0.00015 0.00005 2.06302 R5 2.84764 0.00021 -0.00067 0.00043 -0.00024 2.84740 R6 2.07603 -0.00005 0.00005 0.00008 0.00012 2.07616 R7 2.07906 -0.00003 0.00032 0.00000 0.00032 2.07938 R8 2.93996 -0.00007 -0.00050 -0.00076 -0.00126 2.93870 R9 2.07603 -0.00005 0.00005 0.00008 0.00012 2.07616 R10 2.07906 -0.00003 0.00032 0.00000 0.00032 2.07938 R11 2.84764 0.00021 -0.00067 0.00043 -0.00024 2.84740 R12 2.06297 -0.00001 -0.00010 0.00015 0.00005 2.06302 R13 2.52841 0.00037 0.00004 0.00034 0.00038 2.52880 R14 2.05216 0.00001 -0.00022 0.00013 -0.00009 2.05206 R15 2.05571 -0.00001 -0.00018 0.00013 -0.00005 2.05566 A1 2.02997 -0.00007 0.00035 -0.00032 0.00003 2.03000 A2 2.12368 0.00007 -0.00021 0.00047 0.00026 2.12394 A3 2.12953 0.00000 -0.00013 -0.00016 -0.00030 2.12923 A4 2.08029 0.00007 -0.00081 0.00064 -0.00017 2.08011 A5 2.18493 0.00007 0.00046 -0.00005 0.00042 2.18534 A6 2.01788 -0.00015 0.00035 -0.00056 -0.00021 2.01767 A7 1.91784 -0.00004 -0.00033 0.00010 -0.00024 1.91760 A8 1.91929 -0.00002 0.00010 -0.00045 -0.00035 1.91894 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 1.90965 0.00002 0.00007 0.00027 0.00034 1.90999 A12 1.88579 0.00001 -0.00003 0.00030 0.00027 1.88606 A13 1.90965 0.00002 0.00007 0.00027 0.00034 1.90999 A14 1.88579 0.00001 -0.00003 0.00030 0.00027 1.88606 A15 1.96545 0.00001 0.00134 -0.00070 0.00064 1.96608 A16 1.86274 0.00001 -0.00128 0.00056 -0.00073 1.86202 A17 1.91784 -0.00004 -0.00033 0.00010 -0.00024 1.91760 A18 1.91929 -0.00002 0.00010 -0.00045 -0.00035 1.91894 A19 2.01788 -0.00015 0.00035 -0.00056 -0.00021 2.01767 A20 2.18493 0.00007 0.00046 -0.00005 0.00042 2.18534 A21 2.08029 0.00007 -0.00081 0.00064 -0.00017 2.08011 A22 2.12953 0.00000 -0.00013 -0.00016 -0.00030 2.12923 A23 2.12368 0.00007 -0.00021 0.00047 0.00026 2.12394 A24 2.02997 -0.00007 0.00035 -0.00032 0.00003 2.03000 D1 -3.14130 0.00000 0.00093 -0.00114 -0.00020 -3.14150 D2 -0.01441 0.00002 0.00105 0.00147 0.00253 -0.01188 D3 0.00477 0.00002 0.00003 0.00053 0.00056 0.00533 D4 3.13166 0.00004 0.00015 0.00314 0.00329 3.13495 D5 0.08369 -0.00005 -0.00701 -0.00863 -0.01564 0.06805 D6 2.12916 -0.00007 -0.00872 -0.00815 -0.01687 2.11229 D7 -2.04991 -0.00006 -0.00779 -0.00856 -0.01635 -2.06626 D8 -3.07214 -0.00002 -0.00691 -0.00609 -0.01300 -3.08514 D9 -1.02667 -0.00004 -0.00861 -0.00562 -0.01423 -1.04090 D10 1.07745 -0.00004 -0.00768 -0.00602 -0.01371 1.06374 D11 -1.00338 -0.00002 0.00054 -0.00016 0.00038 -1.00301 D12 1.01835 0.00001 -0.00096 0.00081 -0.00015 1.01820 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11986 0.00003 -0.00150 0.00097 -0.00053 -1.12039 D16 1.00338 0.00002 -0.00054 0.00016 -0.00038 1.00301 D17 1.11986 -0.00003 0.00150 -0.00097 0.00053 1.12039 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01835 -0.00001 0.00096 -0.00081 0.00015 -1.01820 D20 -1.07745 0.00004 0.00768 0.00602 0.01371 -1.06374 D21 2.04991 0.00006 0.00779 0.00856 0.01635 2.06626 D22 3.07214 0.00002 0.00691 0.00609 0.01300 3.08514 D23 -0.08369 0.00005 0.00701 0.00863 0.01564 -0.06805 D24 1.02667 0.00004 0.00861 0.00562 0.01423 1.04090 D25 -2.12916 0.00007 0.00872 0.00815 0.01687 -2.11229 D26 -3.13166 -0.00004 -0.00015 -0.00314 -0.00329 -3.13495 D27 0.01441 -0.00002 -0.00105 -0.00147 -0.00253 0.01188 D28 -0.00477 -0.00002 -0.00003 -0.00053 -0.00056 -0.00533 D29 3.14130 0.00000 -0.00093 0.00114 0.00020 3.14150 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=-4.275049D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.005272 0.225717 0.136576 2 1 0 3.038325 1.312893 0.119727 3 1 0 3.931181 -0.280041 0.393658 4 6 0 1.885196 -0.448113 -0.149976 5 1 0 1.898187 -1.539341 -0.120501 6 6 0 0.561963 0.177927 -0.507067 7 1 0 0.669130 1.269768 -0.565728 8 1 0 0.242526 -0.162170 -1.503604 9 6 0 -0.561963 -0.177927 0.507067 10 1 0 -0.669130 -1.269768 0.565728 11 1 0 -0.242526 0.162170 1.503604 12 6 0 -1.885196 0.448113 0.149976 13 1 0 -1.898187 1.539341 0.120501 14 6 0 -3.005272 -0.225717 -0.136576 15 1 0 -3.931181 0.280041 -0.393658 16 1 0 -3.038325 -1.312893 -0.119727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087809 0.000000 3 H 1.085905 1.846529 0.000000 4 C 1.338181 2.122166 2.123638 0.000000 5 H 2.099323 3.081049 2.446070 1.091703 0.000000 6 C 2.527117 2.795244 3.517481 1.506780 2.209963 7 H 2.653456 2.466737 3.736750 2.145409 3.098370 8 H 3.236265 3.553520 4.149659 2.147658 2.559450 9 C 3.609066 3.915948 4.495734 2.548194 2.880907 10 H 3.990223 4.540295 4.708718 2.777036 2.671085 11 H 3.524344 3.742094 4.341355 2.762965 3.180489 12 C 4.895540 4.998982 5.866841 3.887036 4.282186 13 H 5.076394 4.941703 6.112798 4.282186 4.893753 14 C 6.033659 6.241640 6.956901 4.895540 5.076394 15 H 6.956901 7.064302 7.921508 5.866841 6.112798 16 H 6.241640 6.624029 7.064302 4.998982 4.941703 6 7 8 9 10 6 C 0.000000 7 H 1.098655 0.000000 8 H 1.100360 1.764100 0.000000 9 C 1.555091 2.182269 2.165699 0.000000 10 H 2.182269 3.085510 2.517941 1.098655 0.000000 11 H 2.165699 2.517941 3.063295 1.100360 1.764100 12 C 2.548194 2.777036 2.762965 1.506780 2.145409 13 H 2.880907 2.671085 3.180489 2.209963 3.098370 14 C 3.609066 3.990223 3.524344 2.527117 2.653456 15 H 4.495734 4.708718 4.341355 3.517481 3.736750 16 H 3.915948 4.540295 3.742094 2.795244 2.466737 11 12 13 14 15 11 H 0.000000 12 C 2.147658 0.000000 13 H 2.559450 1.091703 0.000000 14 C 3.236265 1.338181 2.099323 0.000000 15 H 4.149659 2.123638 2.446070 1.085905 0.000000 16 H 3.553520 2.122166 3.081049 1.087809 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 3.005272 0.225717 0.136576 2 1 0 3.038325 1.312893 0.119727 3 1 0 3.931181 -0.280041 0.393658 4 6 0 1.885196 -0.448113 -0.149976 5 1 0 1.898187 -1.539341 -0.120501 6 6 0 0.561963 0.177927 -0.507067 7 1 0 0.669130 1.269768 -0.565728 8 1 0 0.242526 -0.162170 -1.503604 9 6 0 -0.561963 -0.177927 0.507067 10 1 0 -0.669130 -1.269768 0.565728 11 1 0 -0.242526 0.162170 1.503604 12 6 0 -1.885196 0.448113 0.149976 13 1 0 -1.898187 1.539341 0.120501 14 6 0 -3.005272 -0.225717 -0.136576 15 1 0 -3.931181 0.280041 -0.393658 16 1 0 -3.038325 -1.312893 -0.119727 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1802038 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 211.0327952400 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: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\anti2_6-31.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 -0.000009700 0.000062523 -0.000068492 2 1 0.000043168 0.000000617 0.000030127 3 1 0.000049127 0.000016984 0.000033393 4 6 0.000283980 -0.000159400 0.000040573 5 1 -0.000106436 0.000013703 0.000012776 6 6 -0.000312139 0.000202368 -0.000233888 7 1 0.000028910 -0.000068025 0.000060232 8 1 0.000062740 -0.000015947 0.000062234 9 6 0.000312139 -0.000202368 0.000233888 10 1 -0.000028910 0.000068025 -0.000060232 11 1 -0.000062740 0.000015947 -0.000062234 12 6 -0.000283980 0.000159400 -0.000040573 13 1 0.000106436 -0.000013703 -0.000012776 14 6 0.000009700 -0.000062523 0.000068492 15 1 -0.000049127 -0.000016984 -0.000033393 16 1 -0.000043168 -0.000000617 -0.000030127 ------------------------------------------------------------------- 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=-5.34512212D-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 4.57D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05566 0.00000 -0.00001 0.00000 -0.00001 2.05565 R2 2.05206 0.00004 0.00001 0.00009 0.00010 2.05217 R3 2.52880 0.00011 0.00047 -0.00036 0.00010 2.52890 R4 2.06302 -0.00001 -0.00002 -0.00001 -0.00002 2.06300 R5 2.84740 0.00027 0.00039 0.00041 0.00080 2.84820 R6 2.07616 -0.00007 -0.00009 -0.00007 -0.00015 2.07600 R7 2.07938 -0.00007 -0.00001 -0.00010 -0.00011 2.07926 R8 2.93870 0.00008 -0.00013 0.00005 -0.00009 2.93861 R9 2.07616 -0.00007 -0.00009 -0.00007 -0.00015 2.07600 R10 2.07938 -0.00007 -0.00001 -0.00010 -0.00011 2.07926 R11 2.84740 0.00027 0.00039 0.00041 0.00080 2.84820 R12 2.06302 -0.00001 -0.00002 -0.00001 -0.00002 2.06300 R13 2.52880 0.00011 0.00047 -0.00036 0.00010 2.52890 R14 2.05206 0.00004 0.00001 0.00009 0.00010 2.05217 R15 2.05566 0.00000 -0.00001 0.00000 -0.00001 2.05565 A1 2.03000 -0.00006 -0.00027 -0.00008 -0.00034 2.02966 A2 2.12394 0.00004 0.00027 0.00002 0.00029 2.12423 A3 2.12923 0.00002 0.00000 0.00006 0.00006 2.12929 A4 2.08011 0.00009 0.00025 0.00029 0.00054 2.08066 A5 2.18534 0.00003 0.00031 -0.00015 0.00016 2.18551 A6 2.01767 -0.00012 -0.00056 -0.00015 -0.00071 2.01696 A7 1.91760 -0.00002 -0.00033 0.00005 -0.00029 1.91732 A8 1.91894 -0.00003 -0.00008 -0.00053 -0.00061 1.91832 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 1.90999 0.00001 0.00016 0.00005 0.00021 1.91021 A12 1.88606 0.00002 0.00005 0.00028 0.00034 1.88640 A13 1.90999 0.00001 0.00016 0.00005 0.00021 1.91021 A14 1.88606 0.00002 0.00005 0.00028 0.00034 1.88640 A15 1.96608 0.00000 0.00024 -0.00023 0.00000 1.96609 A16 1.86202 0.00003 -0.00003 0.00042 0.00038 1.86240 A17 1.91760 -0.00002 -0.00033 0.00005 -0.00029 1.91732 A18 1.91894 -0.00003 -0.00008 -0.00053 -0.00061 1.91832 A19 2.01767 -0.00012 -0.00056 -0.00015 -0.00071 2.01696 A20 2.18534 0.00003 0.00031 -0.00015 0.00016 2.18551 A21 2.08011 0.00009 0.00025 0.00029 0.00054 2.08066 A22 2.12923 0.00002 0.00000 0.00006 0.00006 2.12929 A23 2.12394 0.00004 0.00027 0.00002 0.00029 2.12423 A24 2.03000 -0.00006 -0.00027 -0.00008 -0.00034 2.02966 D1 -3.14150 0.00002 -0.00006 0.00115 0.00109 -3.14041 D2 -0.01188 0.00001 0.00075 0.00011 0.00086 -0.01102 D3 0.00533 -0.00001 0.00004 -0.00008 -0.00004 0.00529 D4 3.13495 -0.00002 0.00085 -0.00112 -0.00027 3.13468 D5 0.06805 -0.00001 -0.00550 -0.00147 -0.00698 0.06107 D6 2.11229 -0.00001 -0.00579 -0.00125 -0.00704 2.10524 D7 -2.06626 -0.00001 -0.00563 -0.00142 -0.00704 -2.07330 D8 -3.08514 -0.00002 -0.00471 -0.00248 -0.00719 -3.09233 D9 -1.04090 -0.00002 -0.00500 -0.00226 -0.00726 -1.04816 D10 1.06374 -0.00002 -0.00484 -0.00242 -0.00726 1.05649 D11 -1.00301 -0.00002 -0.00015 -0.00006 -0.00021 -1.00322 D12 1.01820 0.00003 -0.00008 0.00062 0.00054 1.01873 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.12039 0.00005 0.00007 0.00068 0.00075 -1.11964 D16 1.00301 0.00002 0.00015 0.00006 0.00021 1.00322 D17 1.12039 -0.00005 -0.00007 -0.00068 -0.00075 1.11964 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01820 -0.00003 0.00008 -0.00062 -0.00054 -1.01873 D20 -1.06374 0.00002 0.00484 0.00242 0.00726 -1.05649 D21 2.06626 0.00001 0.00563 0.00142 0.00704 2.07330 D22 3.08514 0.00002 0.00471 0.00248 0.00719 3.09233 D23 -0.06805 0.00001 0.00550 0.00147 0.00698 -0.06107 D24 1.04090 0.00002 0.00500 0.00226 0.00726 1.04816 D25 -2.11229 0.00001 0.00579 0.00125 0.00704 -2.10524 D26 -3.13495 0.00002 -0.00085 0.00112 0.00027 -3.13468 D27 0.01188 -0.00001 -0.00075 -0.00011 -0.00086 0.01102 D28 -0.00533 0.00001 -0.00004 0.00008 0.00004 -0.00529 D29 3.14150 -0.00002 0.00006 -0.00115 -0.00109 3.14041 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=-1.089747D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.007431 0.225984 0.134915 2 1 0 3.042138 1.313059 0.115412 3 1 0 3.932943 -0.280267 0.392687 4 6 0 1.885965 -0.447150 -0.148076 5 1 0 1.896780 -1.538289 -0.115087 6 6 0 0.562715 0.179630 -0.505595 7 1 0 0.669881 1.271567 -0.560835 8 1 0 0.245627 -0.157990 -1.503657 9 6 0 -0.562715 -0.179630 0.505595 10 1 0 -0.669881 -1.271567 0.560835 11 1 0 -0.245627 0.157990 1.503657 12 6 0 -1.885965 0.447150 0.148076 13 1 0 -1.896780 1.538289 0.115087 14 6 0 -3.007431 -0.225984 -0.134915 15 1 0 -3.932943 0.280267 -0.392687 16 1 0 -3.042138 -1.313059 -0.115412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087804 0.000000 3 H 1.085960 1.846375 0.000000 4 C 1.338237 2.122380 2.123769 0.000000 5 H 2.099691 3.081421 2.446715 1.091691 0.000000 6 C 2.527654 2.796042 3.518075 1.507204 2.209857 7 H 2.653573 2.467110 3.736973 2.145511 3.098267 8 H 3.234179 3.550471 4.148177 2.147539 2.561183 9 C 3.612183 3.921139 4.498202 2.548507 2.877554 10 H 3.993331 4.545083 4.711364 2.777511 2.667538 11 H 3.529938 3.751107 4.345891 2.763710 3.176097 12 C 4.898409 5.003705 5.869298 3.887793 4.280231 13 H 5.076792 4.944051 6.113090 4.280231 4.889724 14 C 6.037851 6.247287 6.960611 4.898409 5.076792 15 H 6.960611 7.069412 7.924846 5.869298 6.113090 16 H 6.247287 6.630851 7.069412 5.003705 4.944051 6 7 8 9 10 6 C 0.000000 7 H 1.098574 0.000000 8 H 1.100299 1.764238 0.000000 9 C 1.555045 2.182325 2.165866 0.000000 10 H 2.182325 3.085554 2.518003 1.098574 0.000000 11 H 2.165866 2.518003 3.063512 1.100299 1.764238 12 C 2.548507 2.777511 2.763710 1.507204 2.145511 13 H 2.877554 2.667538 3.176097 2.209857 3.098267 14 C 3.612183 3.993331 3.529938 2.527654 2.653573 15 H 4.498202 4.711364 4.345891 3.518075 3.736973 16 H 3.921139 4.545083 3.751107 2.796042 2.467110 11 12 13 14 15 11 H 0.000000 12 C 2.147539 0.000000 13 H 2.561183 1.091691 0.000000 14 C 3.234179 1.338237 2.099691 0.000000 15 H 4.148177 2.123769 2.446715 1.085960 0.000000 16 H 3.550471 2.122380 3.081421 1.087804 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 3.007431 0.225984 0.134915 2 1 0 3.042138 1.313059 0.115412 3 1 0 3.932943 -0.280267 0.392687 4 6 0 1.885965 -0.447150 -0.148076 5 1 0 1.896780 -1.538289 -0.115087 6 6 0 0.562715 0.179630 -0.505595 7 1 0 0.669881 1.271567 -0.560835 8 1 0 0.245627 -0.157990 -1.503657 9 6 0 -0.562715 -0.179630 0.505595 10 1 0 -0.669881 -1.271567 0.560835 11 1 0 -0.245627 0.157990 1.503657 12 6 0 -1.885965 0.447150 0.148076 13 1 0 -1.896780 1.538289 0.115087 14 6 0 -3.007431 -0.225984 -0.134915 15 1 0 -3.932943 0.280267 -0.392687 16 1 0 -3.042138 -1.313059 -0.115412 --------------------------------------------------------------------- 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 210.9939301908 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: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\anti2_6-31.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 -0.000047498 -0.000009509 0.000003949 2 1 0.000013327 0.000001002 -0.000004551 3 1 0.000017921 0.000009078 -0.000005348 4 6 0.000105540 -0.000027865 0.000064667 5 1 -0.000027122 0.000005345 -0.000017975 6 6 -0.000099636 0.000066499 -0.000094397 7 1 0.000009511 -0.000023972 0.000018493 8 1 0.000004209 -0.000005679 0.000020763 9 6 0.000099636 -0.000066499 0.000094397 10 1 -0.000009511 0.000023972 -0.000018493 11 1 -0.000004209 0.000005679 -0.000020763 12 6 -0.000105540 0.000027865 -0.000064667 13 1 0.000027122 -0.000005345 0.000017975 14 6 0.000047498 0.000009509 -0.000003949 15 1 -0.000017921 -0.000009078 0.000005348 16 1 -0.000013327 -0.000001002 0.000004551 ------------------------------------------------------------------- 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=-5.40143568D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06586 0.02886 -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 1.05D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05565 0.00000 0.00003 -0.00003 0.00000 2.05565 R2 2.05217 0.00001 0.00005 -0.00001 0.00004 2.05221 R3 2.52890 -0.00001 0.00007 -0.00012 -0.00004 2.52886 R4 2.06300 -0.00001 0.00002 -0.00005 -0.00002 2.06297 R5 2.84820 0.00007 0.00023 0.00009 0.00033 2.84853 R6 2.07600 -0.00002 -0.00002 -0.00007 -0.00009 2.07591 R7 2.07926 -0.00002 -0.00006 -0.00002 -0.00008 2.07918 R8 2.93861 0.00000 0.00003 -0.00001 0.00002 2.93863 R9 2.07600 -0.00002 -0.00002 -0.00007 -0.00009 2.07591 R10 2.07926 -0.00002 -0.00006 -0.00002 -0.00008 2.07918 R11 2.84820 0.00007 0.00023 0.00009 0.00033 2.84853 R12 2.06300 -0.00001 0.00002 -0.00005 -0.00002 2.06297 R13 2.52890 -0.00001 0.00007 -0.00012 -0.00004 2.52886 R14 2.05217 0.00001 0.00005 -0.00001 0.00004 2.05221 R15 2.05565 0.00000 0.00003 -0.00003 0.00000 2.05565 A1 2.02966 -0.00002 -0.00013 -0.00003 -0.00015 2.02950 A2 2.12423 0.00000 0.00011 -0.00006 0.00005 2.12427 A3 2.12929 0.00001 0.00002 0.00009 0.00011 2.12940 A4 2.08066 0.00003 0.00023 0.00004 0.00027 2.08093 A5 2.18551 0.00000 -0.00003 0.00002 -0.00001 2.18550 A6 2.01696 -0.00003 -0.00020 -0.00006 -0.00025 2.01671 A7 1.91732 0.00000 0.00000 -0.00011 -0.00011 1.91721 A8 1.91832 0.00001 -0.00009 0.00009 0.00000 1.91832 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 1.91021 0.00001 0.00003 -0.00001 0.00002 1.91023 A12 1.88640 0.00000 0.00005 0.00001 0.00006 1.88645 A13 1.91021 0.00001 0.00003 -0.00001 0.00002 1.91023 A14 1.88640 0.00000 0.00005 0.00001 0.00006 1.88645 A15 1.96609 -0.00003 -0.00023 0.00002 -0.00020 1.96588 A16 1.86240 0.00001 0.00026 0.00000 0.00026 1.86267 A17 1.91732 0.00000 0.00000 -0.00011 -0.00011 1.91721 A18 1.91832 0.00001 -0.00009 0.00009 0.00000 1.91832 A19 2.01696 -0.00003 -0.00020 -0.00006 -0.00025 2.01671 A20 2.18551 0.00000 -0.00003 0.00002 -0.00001 2.18550 A21 2.08066 0.00003 0.00023 0.00004 0.00027 2.08093 A22 2.12929 0.00001 0.00002 0.00009 0.00011 2.12940 A23 2.12423 0.00000 0.00011 -0.00006 0.00005 2.12427 A24 2.02966 -0.00002 -0.00013 -0.00003 -0.00015 2.02950 D1 -3.14041 -0.00001 -0.00014 -0.00023 -0.00037 -3.14078 D2 -0.01102 0.00000 0.00003 -0.00005 -0.00002 -0.01104 D3 0.00529 0.00000 0.00002 -0.00002 0.00000 0.00529 D4 3.13468 0.00001 0.00020 0.00016 0.00036 3.13503 D5 0.06107 -0.00001 -0.00032 -0.00017 -0.00049 0.06058 D6 2.10524 0.00000 -0.00005 -0.00018 -0.00023 2.10501 D7 -2.07330 0.00000 -0.00021 -0.00009 -0.00030 -2.07360 D8 -3.09233 0.00000 -0.00015 0.00000 -0.00014 -3.09247 D9 -1.04816 0.00001 0.00012 -0.00001 0.00011 -1.04804 D10 1.05649 0.00000 -0.00003 0.00008 0.00005 1.05654 D11 -1.00322 -0.00001 -0.00013 -0.00013 -0.00026 -1.00348 D12 1.01873 0.00000 0.00022 -0.00013 0.00009 1.01882 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11964 0.00001 0.00035 0.00000 0.00036 -1.11928 D16 1.00322 0.00001 0.00013 0.00013 0.00026 1.00348 D17 1.11964 -0.00001 -0.00035 0.00000 -0.00036 1.11928 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01873 0.00000 -0.00022 0.00013 -0.00009 -1.01882 D20 -1.05649 0.00000 0.00003 -0.00008 -0.00005 -1.05654 D21 2.07330 0.00000 0.00021 0.00009 0.00030 2.07360 D22 3.09233 0.00000 0.00015 0.00000 0.00014 3.09247 D23 -0.06107 0.00001 0.00032 0.00017 0.00049 -0.06058 D24 1.04816 -0.00001 -0.00012 0.00001 -0.00011 1.04804 D25 -2.10524 0.00000 0.00005 0.00018 0.00023 -2.10501 D26 -3.13468 -0.00001 -0.00020 -0.00016 -0.00036 -3.13503 D27 0.01102 0.00000 -0.00003 0.00005 0.00002 0.01104 D28 -0.00529 0.00000 -0.00002 0.00002 0.00000 -0.00529 D29 3.14041 0.00001 0.00014 0.00023 0.00037 3.14078 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=-7.878035D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 -DE/DX = 0.0 ! ! R2 R(1,3) 1.086 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3382 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0917 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5072 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.0986 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1003 -DE/DX = 0.0 ! ! R8 R(6,9) 1.555 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0986 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1003 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5072 -DE/DX = 0.0001 ! ! R12 R(12,13) 1.0917 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3382 -DE/DX = 0.0 ! ! R14 R(14,15) 1.086 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2909 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7093 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9994 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.2128 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2204 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5635 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.8542 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9119 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6484 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.7078 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4467 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.0825 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4467 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.0825 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6484 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.7078 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.8542 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9119 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5635 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2204 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.2128 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.9994 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7093 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2909 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9322 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.6314 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.3028 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.6037 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 3.4992 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 120.6216 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -118.7913 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -177.1772 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -60.0549 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 60.5322 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -57.4803 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 58.3691 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -64.1506 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 57.4803 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 64.1506 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.3691 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -60.5322 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 118.7913 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 177.1772 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -3.4992 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 60.0549 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -120.6216 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.6037 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 0.6314 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.3028 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.9322 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.007431 0.225984 0.134915 2 1 0 3.042138 1.313059 0.115412 3 1 0 3.932943 -0.280267 0.392687 4 6 0 1.885965 -0.447150 -0.148076 5 1 0 1.896780 -1.538289 -0.115087 6 6 0 0.562715 0.179630 -0.505595 7 1 0 0.669881 1.271567 -0.560835 8 1 0 0.245627 -0.157990 -1.503657 9 6 0 -0.562715 -0.179630 0.505595 10 1 0 -0.669881 -1.271567 0.560835 11 1 0 -0.245627 0.157990 1.503657 12 6 0 -1.885965 0.447150 0.148076 13 1 0 -1.896780 1.538289 0.115087 14 6 0 -3.007431 -0.225984 -0.134915 15 1 0 -3.932943 0.280267 -0.392687 16 1 0 -3.042138 -1.313059 -0.115412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087804 0.000000 3 H 1.085960 1.846375 0.000000 4 C 1.338237 2.122380 2.123769 0.000000 5 H 2.099691 3.081421 2.446715 1.091691 0.000000 6 C 2.527654 2.796042 3.518075 1.507204 2.209857 7 H 2.653573 2.467110 3.736973 2.145511 3.098267 8 H 3.234179 3.550471 4.148177 2.147539 2.561183 9 C 3.612183 3.921139 4.498202 2.548507 2.877554 10 H 3.993331 4.545083 4.711364 2.777511 2.667538 11 H 3.529938 3.751107 4.345891 2.763710 3.176097 12 C 4.898409 5.003705 5.869298 3.887793 4.280231 13 H 5.076792 4.944051 6.113090 4.280231 4.889724 14 C 6.037851 6.247287 6.960611 4.898409 5.076792 15 H 6.960611 7.069412 7.924846 5.869298 6.113090 16 H 6.247287 6.630851 7.069412 5.003705 4.944051 6 7 8 9 10 6 C 0.000000 7 H 1.098574 0.000000 8 H 1.100299 1.764238 0.000000 9 C 1.555045 2.182325 2.165866 0.000000 10 H 2.182325 3.085554 2.518003 1.098574 0.000000 11 H 2.165866 2.518003 3.063512 1.100299 1.764238 12 C 2.548507 2.777511 2.763710 1.507204 2.145511 13 H 2.877554 2.667538 3.176097 2.209857 3.098267 14 C 3.612183 3.993331 3.529938 2.527654 2.653573 15 H 4.498202 4.711364 4.345891 3.518075 3.736973 16 H 3.921139 4.545083 3.751107 2.796042 2.467110 11 12 13 14 15 11 H 0.000000 12 C 2.147539 0.000000 13 H 2.561183 1.091691 0.000000 14 C 3.234179 1.338237 2.099691 0.000000 15 H 4.148177 2.123769 2.446715 1.085960 0.000000 16 H 3.550471 2.122380 3.081421 1.087804 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 3.007431 0.225984 0.134915 2 1 0 3.042138 1.313059 0.115412 3 1 0 3.932943 -0.280267 0.392687 4 6 0 1.885965 -0.447150 -0.148076 5 1 0 1.896780 -1.538289 -0.115087 6 6 0 0.562715 0.179630 -0.505595 7 1 0 0.669881 1.271567 -0.560835 8 1 0 0.245627 -0.157990 -1.503657 9 6 0 -0.562715 -0.179630 0.505595 10 1 0 -0.669881 -1.271567 0.560835 11 1 0 -0.245627 0.157990 1.503657 12 6 0 -1.885965 0.447150 0.148076 13 1 0 -1.896780 1.538289 0.115087 14 6 0 -3.007431 -0.225984 -0.134915 15 1 0 -3.932943 0.280267 -0.392687 16 1 0 -3.042138 -1.313059 -0.115412 --------------------------------------------------------------------- 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 4.999685 0.374874 0.365961 0.648069 -0.045469 -0.038250 2 H 0.374874 0.585067 -0.041580 -0.040185 0.005559 -0.011369 3 H 0.365961 -0.041580 0.581275 -0.026325 -0.007380 0.004762 4 C 0.648069 -0.040185 -0.026325 4.860322 0.370679 0.346884 5 H -0.045469 0.005559 -0.007380 0.370679 0.609015 -0.053855 6 C -0.038250 -0.011369 0.004762 0.346884 -0.053855 5.139063 7 H -0.005178 0.006146 0.000114 -0.044650 0.005020 0.374507 8 H 0.000857 0.000182 -0.000208 -0.036545 -0.002143 0.366614 9 C -0.001160 0.000189 -0.000107 -0.043391 -0.002138 0.303384 10 H 0.000086 0.000016 0.000008 -0.001581 0.003890 -0.041862 11 H 0.001681 0.000071 -0.000053 0.000634 -0.000237 -0.046741 12 C -0.000072 -0.000004 0.000002 0.004857 0.000060 -0.043391 13 H 0.000001 -0.000001 0.000000 0.000060 0.000004 -0.002138 14 C 0.000000 0.000000 0.000000 -0.000072 0.000001 -0.001160 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000107 16 H 0.000000 0.000000 0.000000 -0.000004 -0.000001 0.000189 7 8 9 10 11 12 1 C -0.005178 0.000857 -0.001160 0.000086 0.001681 -0.000072 2 H 0.006146 0.000182 0.000189 0.000016 0.000071 -0.000004 3 H 0.000114 -0.000208 -0.000107 0.000008 -0.000053 0.000002 4 C -0.044650 -0.036545 -0.043391 -0.001581 0.000634 0.004857 5 H 0.005020 -0.002143 -0.002138 0.003890 -0.000237 0.000060 6 C 0.374507 0.366614 0.303384 -0.041862 -0.046741 -0.043391 7 H 0.608856 -0.036577 -0.041862 0.005277 -0.004790 -0.001581 8 H -0.036577 0.606959 -0.046741 -0.004790 0.006206 0.000634 9 C -0.041862 -0.046741 5.139063 0.374507 0.366614 0.346884 10 H 0.005277 -0.004790 0.374507 0.608856 -0.036577 -0.044650 11 H -0.004790 0.006206 0.366614 -0.036577 0.606959 -0.036545 12 C -0.001581 0.000634 0.346884 -0.044650 -0.036545 4.860322 13 H 0.003890 -0.000237 -0.053855 0.005020 -0.002143 0.370679 14 C 0.000086 0.001681 -0.038250 -0.005178 0.000857 0.648069 15 H 0.000008 -0.000053 0.004762 0.000114 -0.000208 -0.026325 16 H 0.000016 0.000071 -0.011369 0.006146 0.000182 -0.040185 13 14 15 16 1 C 0.000001 0.000000 0.000000 0.000000 2 H -0.000001 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000060 -0.000072 0.000002 -0.000004 5 H 0.000004 0.000001 0.000000 -0.000001 6 C -0.002138 -0.001160 -0.000107 0.000189 7 H 0.003890 0.000086 0.000008 0.000016 8 H -0.000237 0.001681 -0.000053 0.000071 9 C -0.053855 -0.038250 0.004762 -0.011369 10 H 0.005020 -0.005178 0.000114 0.006146 11 H -0.002143 0.000857 -0.000208 0.000182 12 C 0.370679 0.648069 -0.026325 -0.040185 13 H 0.609015 -0.045469 -0.007380 0.005559 14 C -0.045469 4.999685 0.365961 0.374874 15 H -0.007380 0.365961 0.581275 -0.041580 16 H 0.005559 0.374874 -0.041580 0.585067 Mulliken charges: 1 1 C -0.301085 2 H 0.121036 3 H 0.123530 4 C -0.038752 5 H 0.116995 6 C -0.296530 7 H 0.130716 8 H 0.144091 9 C -0.296530 10 H 0.130716 11 H 0.144091 12 C -0.038752 13 H 0.116995 14 C -0.301085 15 H 0.123530 16 H 0.121036 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056519 4 C 0.078242 6 C -0.021723 9 C -0.021723 12 C 0.078242 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= 2.109939301908D+02 E-N=-9.647273359242D+02 KE= 2.331488454417D+02 Symmetry AG KE= 1.181512105526D+02 Symmetry AU KE= 1.149976348891D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RB3LYP|6-31G|C6H10|JAB213|07-Dec-2 015|0||# opt b3lyp/6-31g geom=connectivity integral=grid=ultrafine||an ti2_6-31||0,1|C,3.0074308083,0.2259836219,0.1349148652|H,3.0421380724, 1.3130587283,0.1154123671|H,3.9329432907,-0.2802665738,0.3926871067|C, 1.885964914,-0.4471499855,-0.1480755315|H,1.8967795648,-1.5382886732,- 0.115086867|C,0.56271514,0.1796295075,-0.5055951755|H,0.6698814285,1.2 715673192,-0.5608351853|H,0.245626585,-0.1579895628,-1.5036566213|C,-0 .5627151404,-0.1796295075,0.5055951764|H,-0.669881429,-1.2715673192,0. 5608351862|H,-0.2456265854,0.1579895628,1.5036566221|C,-1.8859649144,0 .4471499855,0.1480755324|H,-1.8967795652,1.5382886732,0.1150868679|C,- 3.0074308087,-0.2259836219,-0.1349148644|H,-3.9329432912,0.2802665738, -0.3926871059|H,-3.0421380728,-1.3130587283,-0.1154123662||Version=EM6 4W-G09RevD.01|State=1-AG|HF=-234.5597046|RMSD=3.686e-009|RMSF=4.327e-0 05|Dipole=0.,0.,0.|Quadrupole=-0.0968338,1.844214,-1.7473802,-0.082482 1,0.8566056,0.0483644|PG=CI [X(C6H10)]||@ OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 15:19:34 2015.