Entering Link 1 = C:\G09W\l1.exe PID= 4652. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 23-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\xt810\Desktop\12345\{hex_anti2_reopt}.chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- hex_anti_2reopt --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.95624 0.21895 -0.14653 C 1.8702 -0.45418 0.16909 H 3.87296 -0.27455 -0.40775 H 2.97488 1.29341 -0.15382 H 1.89026 -1.53091 0.16535 C 0.54387 0.16975 0.5274 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 -0.21005 0.19759 -1.49283 H -0.64951 -1.24674 -0.60256 C -2.95624 -0.21895 0.14653 H -1.89026 1.53091 -0.16535 H -3.87296 0.27455 0.40775 H -2.97488 -1.29341 0.15382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.0746 estimate D2E/DX2 ! ! R4 R(2,5) 1.0769 estimate D2E/DX2 ! ! R5 R(2,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.5528 estimate D2E/DX2 ! ! R7 R(6,8) 1.0848 estimate D2E/DX2 ! ! R8 R(6,9) 1.0856 estimate D2E/DX2 ! ! R9 R(7,10) 1.5089 estimate D2E/DX2 ! ! R10 R(7,11) 1.0856 estimate D2E/DX2 ! ! R11 R(7,12) 1.0848 estimate D2E/DX2 ! ! R12 R(10,13) 1.3161 estimate D2E/DX2 ! ! R13 R(10,14) 1.0769 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.8675 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8227 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.3095 estimate D2E/DX2 ! ! A4 A(1,2,5) 119.6797 estimate D2E/DX2 ! ! A5 A(1,2,6) 124.8058 estimate D2E/DX2 ! ! A6 A(5,2,6) 115.5065 estimate D2E/DX2 ! ! A7 A(2,6,7) 111.3488 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.9612 estimate D2E/DX2 ! ! A9 A(2,6,9) 109.9726 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4122 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3445 estimate D2E/DX2 ! ! A12 A(8,6,9) 107.715 estimate D2E/DX2 ! ! A13 A(6,7,10) 111.3488 estimate D2E/DX2 ! ! A14 A(6,7,11) 108.3445 estimate D2E/DX2 ! ! A15 A(6,7,12) 109.4122 estimate D2E/DX2 ! ! A16 A(10,7,11) 109.9726 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.9612 estimate D2E/DX2 ! ! A18 A(11,7,12) 107.715 estimate D2E/DX2 ! ! A19 A(7,10,13) 124.8058 estimate D2E/DX2 ! ! A20 A(7,10,14) 115.5065 estimate D2E/DX2 ! ! A21 A(13,10,14) 119.6797 estimate D2E/DX2 ! ! A22 A(10,13,15) 121.8675 estimate D2E/DX2 ! ! A23 A(10,13,16) 121.8227 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3095 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -0.1899 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -179.1081 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -179.9897 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 1.0921 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 114.6688 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -6.7722 estimate D2E/DX2 ! ! D7 D(1,2,6,9) -125.2258 estimate D2E/DX2 ! ! D8 D(5,2,6,7) -64.2899 estimate D2E/DX2 ! ! D9 D(5,2,6,8) 174.2691 estimate D2E/DX2 ! ! D10 D(5,2,6,9) 55.8156 estimate D2E/DX2 ! ! D11 D(2,6,7,10) -180.0 estimate D2E/DX2 ! ! D12 D(2,6,7,11) -58.9374 estimate D2E/DX2 ! ! D13 D(2,6,7,12) 58.2398 estimate D2E/DX2 ! ! D14 D(8,6,7,10) -58.2398 estimate D2E/DX2 ! ! D15 D(8,6,7,11) 62.8228 estimate D2E/DX2 ! ! D16 D(8,6,7,12) 180.0 estimate D2E/DX2 ! ! D17 D(9,6,7,10) 58.9374 estimate D2E/DX2 ! ! D18 D(9,6,7,11) -180.0 estimate D2E/DX2 ! ! D19 D(9,6,7,12) -62.8228 estimate D2E/DX2 ! ! D20 D(6,7,10,13) -114.6688 estimate D2E/DX2 ! ! D21 D(6,7,10,14) 64.2899 estimate D2E/DX2 ! ! D22 D(11,7,10,13) 125.2258 estimate D2E/DX2 ! ! D23 D(11,7,10,14) -55.8156 estimate D2E/DX2 ! ! D24 D(12,7,10,13) 6.7722 estimate D2E/DX2 ! ! D25 D(12,7,10,14) -174.2691 estimate D2E/DX2 ! ! D26 D(7,10,13,15) 179.1081 estimate D2E/DX2 ! ! D27 D(7,10,13,16) -1.0921 estimate D2E/DX2 ! ! D28 D(14,10,13,15) 0.1899 estimate D2E/DX2 ! ! D29 D(14,10,13,16) 179.9897 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956243 0.218950 -0.146530 2 6 0 1.870201 -0.454176 0.169086 3 1 0 3.872959 -0.274552 -0.407748 4 1 0 2.974881 1.293409 -0.153823 5 1 0 1.890260 -1.530907 0.165355 6 6 0 0.543872 0.169748 0.527397 7 6 0 -0.543872 -0.169748 -0.527397 8 1 0 0.649510 1.246741 0.602561 9 1 0 0.210047 -0.197588 1.492832 10 6 0 -1.870201 0.454176 -0.169086 11 1 0 -0.210047 0.197588 -1.492832 12 1 0 -0.649510 -1.246741 -0.602561 13 6 0 -2.956243 -0.218950 0.146530 14 1 0 -1.890260 1.530907 -0.165355 15 1 0 -3.872959 0.274552 0.407748 16 1 0 -2.974881 -1.293409 0.153823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316131 0.000000 3 H 1.073381 2.091900 0.000000 4 H 1.074646 2.092521 1.824698 0.000000 5 H 2.072581 1.076924 2.416189 3.042210 0.000000 6 C 2.505221 1.508912 3.486361 2.763418 2.199104 7 C 3.542168 2.528584 4.419694 3.829101 2.873614 8 H 2.634105 2.138014 3.704818 2.445740 3.073424 9 H 3.225307 2.138749 4.127354 3.546668 2.522508 10 C 4.832225 3.863944 5.794125 4.917252 4.265380 11 H 3.440695 2.741204 4.251031 3.624574 3.185682 12 H 3.918887 2.751825 4.629885 4.448589 2.668497 13 C 5.935919 4.832225 6.851884 6.128269 5.020974 14 H 5.020974 4.265380 6.044264 4.870948 4.876105 15 H 6.851884 5.794125 7.808059 6.945959 6.044264 16 H 6.128269 4.917252 6.945959 6.495071 4.870948 6 7 8 9 10 6 C 0.000000 7 C 1.552751 0.000000 8 H 1.084769 2.169656 0.000000 9 H 1.085559 2.156501 1.752655 0.000000 10 C 2.528584 1.508912 2.751825 2.741204 0.000000 11 H 2.156501 1.085559 2.496043 3.040860 2.138749 12 H 2.169656 1.084769 3.058959 2.496043 2.138014 13 C 3.542168 2.505221 3.918887 3.440695 1.316131 14 H 2.873614 2.199104 2.668497 3.185682 1.076924 15 H 4.419694 3.486361 4.629885 4.251031 2.091900 16 H 3.829101 2.763418 4.448589 3.624574 2.092521 11 12 13 14 15 11 H 0.000000 12 H 1.752655 0.000000 13 C 3.225307 2.634105 0.000000 14 H 2.522508 3.073424 2.072581 0.000000 15 H 4.127354 3.704818 1.073380 2.416189 0.000000 16 H 3.546668 2.445740 1.074646 3.042210 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956243 0.218950 -0.146530 2 6 0 1.870201 -0.454176 0.169086 3 1 0 3.872959 -0.274551 -0.407748 4 1 0 2.974881 1.293409 -0.153823 5 1 0 1.890260 -1.530907 0.165355 6 6 0 0.543872 0.169748 0.527397 7 6 0 -0.543872 -0.169748 -0.527397 8 1 0 0.649510 1.246741 0.602561 9 1 0 0.210047 -0.197588 1.492832 10 6 0 -1.870201 0.454176 -0.169086 11 1 0 -0.210047 0.197588 -1.492832 12 1 0 -0.649510 -1.246741 -0.602561 13 6 0 -2.956243 -0.218950 0.146530 14 1 0 -1.890260 1.530907 -0.165355 15 1 0 -3.872959 0.274551 0.407748 16 1 0 -2.974881 -1.293409 0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053242 1.3639167 1.3466841 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0976929388 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609546957 A.U. after 13 cycles Convg = 0.2464D-08 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18343 -10.18324 -10.18230 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81017 -0.77125 -0.71179 -0.63158 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47883 -0.46004 -0.44103 Alpha occ. eigenvalues -- -0.40208 -0.40158 -0.38038 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32613 -0.26174 -0.24779 Alpha virt. eigenvalues -- 0.02333 0.03337 0.11079 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15105 0.15612 0.16311 0.19169 0.19232 Alpha virt. eigenvalues -- 0.19683 0.20900 0.24102 0.29672 0.31578 Alpha virt. eigenvalues -- 0.37757 0.38181 0.48662 0.50988 0.53037 Alpha virt. eigenvalues -- 0.53216 0.54912 0.58120 0.60414 0.60608 Alpha virt. eigenvalues -- 0.65290 0.67155 0.68471 0.69644 0.70106 Alpha virt. eigenvalues -- 0.75213 0.76897 0.79560 0.84319 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88792 0.90952 0.91332 0.94481 Alpha virt. eigenvalues -- 0.94559 0.96766 0.97902 1.00197 1.11373 Alpha virt. eigenvalues -- 1.18441 1.19749 1.31240 1.32493 1.34804 Alpha virt. eigenvalues -- 1.37441 1.47136 1.49152 1.60034 1.61919 Alpha virt. eigenvalues -- 1.68260 1.71868 1.75977 1.84561 1.91066 Alpha virt. eigenvalues -- 1.92667 1.95285 2.00604 2.00715 2.02947 Alpha virt. eigenvalues -- 2.10832 2.14557 2.21392 2.25221 2.26409 Alpha virt. eigenvalues -- 2.37023 2.38052 2.43405 2.47895 2.51597 Alpha virt. eigenvalues -- 2.61165 2.64068 2.79178 2.80635 2.87305 Alpha virt. eigenvalues -- 2.94869 4.11925 4.14381 4.19010 4.33367 Alpha virt. eigenvalues -- 4.40022 4.51780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993751 0.696107 0.366701 0.370518 -0.049094 -0.032575 2 C 0.696107 4.758324 -0.024943 -0.035490 0.368938 0.389218 3 H 0.366701 -0.024943 0.570552 -0.045748 -0.008986 0.005339 4 H 0.370518 -0.035490 -0.045748 0.575951 0.006652 -0.013615 5 H -0.049094 0.368938 -0.008986 0.006652 0.610586 -0.057386 6 C -0.032575 0.389218 0.005339 -0.013615 -0.057386 5.051629 7 C -0.002432 -0.043179 -0.000113 0.000234 -0.001888 0.355126 8 H -0.007222 -0.037343 0.000047 0.007242 0.005550 0.369321 9 H 0.001487 -0.031323 -0.000224 0.000174 -0.002378 0.364679 10 C -0.000024 0.004245 0.000002 -0.000013 0.000007 -0.043179 11 H 0.002029 0.000363 -0.000066 0.000101 -0.000183 -0.043136 12 H 0.000078 -0.002162 0.000005 0.000025 0.003953 -0.038300 13 C -0.000002 -0.000024 0.000000 0.000000 0.000001 -0.002432 14 H 0.000001 0.000007 0.000000 0.000000 0.000006 -0.001888 15 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.000113 16 H 0.000000 -0.000013 0.000000 0.000000 0.000000 0.000234 7 8 9 10 11 12 1 C -0.002432 -0.007222 0.001487 -0.000024 0.002029 0.000078 2 C -0.043179 -0.037343 -0.031323 0.004245 0.000363 -0.002162 3 H -0.000113 0.000047 -0.000224 0.000002 -0.000066 0.000005 4 H 0.000234 0.007242 0.000174 -0.000013 0.000101 0.000025 5 H -0.001888 0.005550 -0.002378 0.000007 -0.000183 0.003953 6 C 0.355126 0.369321 0.364679 -0.043179 -0.043136 -0.038300 7 C 5.051629 -0.038300 -0.043136 0.389218 0.364679 0.369321 8 H -0.038300 0.594867 -0.035778 -0.002162 -0.004714 0.005537 9 H -0.043136 -0.035778 0.592129 0.000363 0.006384 -0.004714 10 C 0.389218 -0.002162 0.000363 4.758324 -0.031323 -0.037343 11 H 0.364679 -0.004714 0.006384 -0.031323 0.592129 -0.035778 12 H 0.369321 0.005537 -0.004714 -0.037343 -0.035778 0.594867 13 C -0.032575 0.000078 0.002029 0.696107 0.001487 -0.007222 14 H -0.057386 0.003953 -0.000183 0.368938 -0.002378 0.005550 15 H 0.005339 0.000005 -0.000066 -0.024943 -0.000224 0.000047 16 H -0.013615 0.000025 0.000101 -0.035490 0.000174 0.007242 13 14 15 16 1 C -0.000002 0.000001 0.000000 0.000000 2 C -0.000024 0.000007 0.000002 -0.000013 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000001 0.000006 0.000000 0.000000 6 C -0.002432 -0.001888 -0.000113 0.000234 7 C -0.032575 -0.057386 0.005339 -0.013615 8 H 0.000078 0.003953 0.000005 0.000025 9 H 0.002029 -0.000183 -0.000066 0.000101 10 C 0.696107 0.368938 -0.024943 -0.035490 11 H 0.001487 -0.002378 -0.000224 0.000174 12 H -0.007222 0.005550 0.000047 0.007242 13 C 4.993751 -0.049094 0.366701 0.370518 14 H -0.049094 0.610586 -0.008986 0.006652 15 H 0.366701 -0.008986 0.570552 -0.045748 16 H 0.370518 0.006652 -0.045748 0.575951 Mulliken atomic charges: 1 1 C -0.339323 2 C -0.042728 3 H 0.137432 4 H 0.133969 5 H 0.124223 6 C -0.302923 7 C -0.302923 8 H 0.138894 9 H 0.150457 10 C -0.042728 11 H 0.150457 12 H 0.138894 13 C -0.339323 14 H 0.124223 15 H 0.137432 16 H 0.133969 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067922 2 C 0.081495 6 C -0.013573 7 C -0.013573 10 C 0.081495 13 C -0.067922 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.1606 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4335 YY= -35.6269 ZZ= -40.3330 XY= -0.1192 XZ= -1.2060 YZ= -0.2611 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3024 YY= 2.5042 ZZ= -2.2019 XY= -0.1192 XZ= -1.2060 YZ= -0.2611 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.9048 YYYY= -98.7788 ZZZZ= -86.3313 XXXY= -6.2960 XXXZ= -27.8050 YYYX= 0.9405 YYYZ= -0.2305 ZZZX= 0.1012 ZZZY= -1.1442 XXYY= -182.6309 XXZZ= -209.6561 YYZZ= -33.1645 XXYZ= 1.1649 YYXZ= -0.2582 ZZXY= -0.1614 N-N= 2.130976929388D+02 E-N=-9.683960603760D+02 KE= 2.325014270411D+02 Symmetry AG KE= 1.178149137136D+02 Symmetry AU KE= 1.146865133275D+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 0.010377698 0.004742547 -0.002937833 2 6 -0.019034705 0.001574701 0.007180125 3 1 0.008663552 -0.004420306 -0.002541658 4 1 0.000128187 0.010017356 0.000021943 5 1 0.000419748 -0.010248481 -0.000314348 6 6 0.003641574 -0.008506727 -0.012490310 7 6 -0.003641574 0.008506727 0.012490310 8 1 0.000975770 0.008108449 0.001376095 9 1 -0.002843674 -0.002113338 0.007755329 10 6 0.019034705 -0.001574701 -0.007180125 11 1 0.002843674 0.002113338 -0.007755329 12 1 -0.000975770 -0.008108449 -0.001376095 13 6 -0.010377698 -0.004742547 0.002937833 14 1 -0.000419748 0.010248481 0.000314348 15 1 -0.008663552 0.004420306 0.002541658 16 1 -0.000128187 -0.010017356 -0.000021943 ------------------------------------------------------------------- Cartesian Forces: Max 0.019034705 RMS 0.007201921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022416535 RMS 0.005336307 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00648 0.00648 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12676 0.12676 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27419 0.31460 0.31460 Eigenvalues --- 0.35331 0.35331 0.35424 0.35424 0.36369 Eigenvalues --- 0.36369 0.36649 0.36649 0.36806 0.36806 Eigenvalues --- 0.62905 0.62905 RFO step: Lambda=-4.27046065D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02358261 RMS(Int)= 0.00008668 Iteration 2 RMS(Cart)= 0.00008921 RMS(Int)= 0.00001698 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001698 ClnCor: largest displacement from symmetrization is 4.76D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48713 0.02242 0.00000 0.03540 0.03540 2.52252 R2 2.02840 0.01005 0.00000 0.02699 0.02699 2.05539 R3 2.03079 0.01002 0.00000 0.02702 0.02702 2.05780 R4 2.03509 0.01026 0.00000 0.02787 0.02787 2.06296 R5 2.85143 -0.00053 0.00000 -0.00166 -0.00166 2.84977 R6 2.93427 0.00011 0.00000 0.00039 0.00039 2.93466 R7 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R8 2.05141 0.00849 0.00000 0.02373 0.02373 2.07514 R9 2.85143 -0.00053 0.00000 -0.00166 -0.00166 2.84977 R10 2.05141 0.00849 0.00000 0.02373 0.02373 2.07514 R11 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R12 2.48713 0.02242 0.00000 0.03540 0.03540 2.52252 R13 2.03509 0.01026 0.00000 0.02787 0.02787 2.06296 R14 2.02840 0.01005 0.00000 0.02699 0.02699 2.05539 R15 2.03079 0.01002 0.00000 0.02702 0.02702 2.05780 A1 2.12699 0.00035 0.00000 0.00214 0.00214 2.12913 A2 2.12621 -0.00025 0.00000 -0.00149 -0.00149 2.12472 A3 2.02998 -0.00011 0.00000 -0.00065 -0.00065 2.02933 A4 2.08880 -0.00109 0.00000 -0.00536 -0.00537 2.08344 A5 2.17827 0.00158 0.00000 0.00703 0.00703 2.18530 A6 2.01597 -0.00049 0.00000 -0.00171 -0.00171 2.01426 A7 1.94340 0.00305 0.00000 0.01633 0.01630 1.95970 A8 1.91918 -0.00119 0.00000 -0.00421 -0.00428 1.91491 A9 1.91938 -0.00056 0.00000 -0.00058 -0.00059 1.91879 A10 1.90960 -0.00026 0.00000 0.00219 0.00217 1.91177 A11 1.89097 -0.00107 0.00000 -0.00497 -0.00499 1.88598 A12 1.87998 -0.00007 0.00000 -0.00961 -0.00963 1.87035 A13 1.94340 0.00305 0.00000 0.01633 0.01630 1.95970 A14 1.89097 -0.00107 0.00000 -0.00497 -0.00499 1.88598 A15 1.90960 -0.00026 0.00000 0.00219 0.00217 1.91177 A16 1.91938 -0.00056 0.00000 -0.00058 -0.00059 1.91879 A17 1.91918 -0.00119 0.00000 -0.00421 -0.00428 1.91491 A18 1.87998 -0.00007 0.00000 -0.00961 -0.00963 1.87035 A19 2.17827 0.00158 0.00000 0.00703 0.00703 2.18530 A20 2.01597 -0.00049 0.00000 -0.00171 -0.00171 2.01426 A21 2.08880 -0.00109 0.00000 -0.00536 -0.00537 2.08344 A22 2.12699 0.00035 0.00000 0.00214 0.00214 2.12913 A23 2.12621 -0.00025 0.00000 -0.00149 -0.00149 2.12472 A24 2.02998 -0.00011 0.00000 -0.00065 -0.00065 2.02933 D1 -0.00331 0.00003 0.00000 0.00021 0.00021 -0.00311 D2 -3.12603 0.00010 0.00000 0.00336 0.00335 -3.12267 D3 -3.14141 0.00003 0.00000 0.00014 0.00014 -3.14127 D4 0.01906 0.00009 0.00000 0.00329 0.00329 0.02235 D5 2.00135 0.00029 0.00000 0.01141 0.01139 2.01274 D6 -0.11820 -0.00060 0.00000 0.00064 0.00065 -0.11754 D7 -2.18560 0.00055 0.00000 0.01536 0.01536 -2.17024 D8 -1.12207 0.00036 0.00000 0.01448 0.01447 -1.10760 D9 3.04157 -0.00053 0.00000 0.00372 0.00373 3.04530 D10 0.97417 0.00062 0.00000 0.01843 0.01843 0.99260 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.02865 0.00050 0.00000 0.00618 0.00616 -1.02249 D13 1.01648 -0.00033 0.00000 -0.00691 -0.00695 1.00953 D14 -1.01648 0.00033 0.00000 0.00691 0.00695 -1.00953 D15 1.09646 0.00083 0.00000 0.01309 0.01311 1.10957 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.02865 -0.00050 0.00000 -0.00618 -0.00616 1.02249 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.09646 -0.00083 0.00000 -0.01309 -0.01311 -1.10957 D20 -2.00135 -0.00029 0.00000 -0.01141 -0.01139 -2.01274 D21 1.12207 -0.00036 0.00000 -0.01448 -0.01447 1.10760 D22 2.18560 -0.00055 0.00000 -0.01536 -0.01536 2.17024 D23 -0.97417 -0.00062 0.00000 -0.01843 -0.01843 -0.99260 D24 0.11820 0.00060 0.00000 -0.00064 -0.00065 0.11754 D25 -3.04157 0.00053 0.00000 -0.00372 -0.00373 -3.04530 D26 3.12603 -0.00010 0.00000 -0.00336 -0.00335 3.12267 D27 -0.01906 -0.00009 0.00000 -0.00329 -0.00329 -0.02235 D28 0.00331 -0.00003 0.00000 -0.00021 -0.00021 0.00311 D29 3.14141 -0.00003 0.00000 -0.00014 -0.00014 3.14127 Item Value Threshold Converged? Maximum Force 0.022417 0.000450 NO RMS Force 0.005336 0.000300 NO Maximum Displacement 0.078270 0.001800 NO RMS Displacement 0.023548 0.001200 NO Predicted change in Energy=-2.162201D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.986686 0.224019 -0.145455 2 6 0 1.879408 -0.452447 0.167889 3 1 0 3.914378 -0.279236 -0.408398 4 1 0 3.011223 1.312681 -0.148680 5 1 0 1.898223 -1.543923 0.159063 6 6 0 0.551266 0.168976 0.520069 7 6 0 -0.551266 -0.168976 -0.520069 8 1 0 0.661034 1.257639 0.597675 9 1 0 0.216486 -0.193710 1.501010 10 6 0 -1.879408 0.452447 -0.167889 11 1 0 -0.216486 0.193710 -1.501010 12 1 0 -0.661034 -1.257639 -0.597675 13 6 0 -2.986686 -0.224019 0.145455 14 1 0 -1.898223 1.543923 -0.159063 15 1 0 -3.914378 0.279236 0.408398 16 1 0 -3.011223 -1.312681 0.148680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334861 0.000000 3 H 1.087665 2.122077 0.000000 4 H 1.088943 2.120589 1.848605 0.000000 5 H 2.098356 1.091674 2.446697 3.081178 0.000000 6 C 2.525317 1.508031 3.517594 2.794043 2.208765 7 C 3.579369 2.542010 4.468400 3.876153 2.889930 8 H 2.651277 2.143255 3.736096 2.466468 3.093827 9 H 3.249516 2.146966 4.162638 3.577883 2.540106 10 C 4.871504 3.880757 5.844755 4.965747 4.285194 11 H 3.478327 2.755996 4.299013 3.674099 3.201126 12 H 3.963038 2.772772 4.682680 4.504843 2.684103 13 C 5.997211 4.871504 6.923473 6.198619 5.060106 14 H 5.060106 4.285194 6.096918 4.914900 4.903978 15 H 6.923473 5.844755 7.891037 7.024407 6.096918 16 H 6.198619 4.965747 7.024407 6.576535 4.914900 6 7 8 9 10 6 C 0.000000 7 C 1.552957 0.000000 8 H 1.096931 2.180424 0.000000 9 H 1.098118 2.162132 1.766366 0.000000 10 C 2.542010 1.508031 2.772772 2.755996 0.000000 11 H 2.162132 1.098118 2.511268 3.057725 2.146966 12 H 2.180424 1.096931 3.082750 2.511268 2.143255 13 C 3.579369 2.525317 3.963038 3.478327 1.334861 14 H 2.889930 2.208765 2.684103 3.201126 1.091674 15 H 4.468400 3.517594 4.682680 4.299013 2.122077 16 H 3.876153 2.794043 4.504843 3.674099 2.120589 11 12 13 14 15 11 H 0.000000 12 H 1.766366 0.000000 13 C 3.249516 2.651277 0.000000 14 H 2.540106 3.093827 2.098356 0.000000 15 H 4.162638 3.736096 1.087665 2.446697 0.000000 16 H 3.577883 2.466468 1.088943 3.081178 1.848605 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.986686 0.224019 -0.145455 2 6 0 1.879408 -0.452447 0.167889 3 1 0 3.914378 -0.279236 -0.408398 4 1 0 3.011223 1.312681 -0.148680 5 1 0 1.898223 -1.543923 0.159063 6 6 0 0.551266 0.168976 0.520069 7 6 0 -0.551266 -0.168976 -0.520069 8 1 0 0.661034 1.257639 0.597675 9 1 0 0.216486 -0.193710 1.501010 10 6 0 -1.879408 0.452447 -0.167889 11 1 0 -0.216486 0.193710 -1.501010 12 1 0 -0.661034 -1.257639 -0.597675 13 6 0 -2.986686 -0.224019 0.145455 14 1 0 -1.898223 1.543923 -0.159063 15 1 0 -3.914378 0.279236 0.408398 16 1 0 -3.011223 -1.312681 0.148680 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8635562 1.3408389 1.3227249 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4188906574 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611612479 A.U. after 11 cycles Convg = 0.1952D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000548964 -0.000960029 0.000245155 2 6 -0.000956121 0.001787419 0.000346647 3 1 -0.000530915 -0.000032442 0.000320303 4 1 -0.000348230 -0.000287412 0.000044735 5 1 0.000668389 0.000003599 -0.000371682 6 6 0.001053405 -0.001717864 -0.002956374 7 6 -0.001053405 0.001717864 0.002956374 8 1 -0.000188461 0.000443027 0.000374510 9 1 0.000041380 0.000276912 0.000764872 10 6 0.000956121 -0.001787419 -0.000346647 11 1 -0.000041380 -0.000276912 -0.000764872 12 1 0.000188461 -0.000443027 -0.000374510 13 6 0.000548964 0.000960029 -0.000245155 14 1 -0.000668389 -0.000003599 0.000371682 15 1 0.000530915 0.000032442 -0.000320303 16 1 0.000348230 0.000287412 -0.000044735 ------------------------------------------------------------------- Cartesian Forces: Max 0.002956374 RMS 0.000924773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001975002 RMS 0.000581611 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.07D-03 DEPred=-2.16D-03 R= 9.55D-01 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3640D-01 Trust test= 9.55D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04089 0.05360 0.05418 0.09243 0.09253 Eigenvalues --- 0.12787 0.12804 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21839 0.21956 Eigenvalues --- 0.22001 0.22006 0.27327 0.30854 0.31460 Eigenvalues --- 0.34862 0.35331 0.35392 0.35424 0.36369 Eigenvalues --- 0.36372 0.36649 0.36699 0.36806 0.37728 Eigenvalues --- 0.62905 0.67106 RFO step: Lambda=-9.79879715D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01843. Iteration 1 RMS(Cart)= 0.00874298 RMS(Int)= 0.00003333 Iteration 2 RMS(Cart)= 0.00004559 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 ClnCor: largest displacement from symmetrization is 7.75D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52252 -0.00198 -0.00065 -0.00171 -0.00236 2.52016 R2 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 R3 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05756 R4 2.06296 0.00001 -0.00051 0.00110 0.00059 2.06356 R5 2.84977 -0.00185 0.00003 -0.00584 -0.00581 2.84395 R6 2.93466 -0.00152 -0.00001 -0.00542 -0.00543 2.92924 R7 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R8 2.07514 0.00058 -0.00044 0.00252 0.00208 2.07723 R9 2.84977 -0.00185 0.00003 -0.00584 -0.00581 2.84395 R10 2.07514 0.00058 -0.00044 0.00252 0.00208 2.07723 R11 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R12 2.52252 -0.00198 -0.00065 -0.00171 -0.00236 2.52016 R13 2.06296 0.00001 -0.00051 0.00110 0.00059 2.06356 R14 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 R15 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05756 A1 2.12913 -0.00018 -0.00004 -0.00105 -0.00109 2.12804 A2 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12310 A3 2.02933 0.00044 0.00001 0.00268 0.00270 2.03203 A4 2.08344 -0.00076 0.00010 -0.00487 -0.00477 2.07867 A5 2.18530 -0.00001 -0.00013 0.00026 0.00013 2.18542 A6 2.01426 0.00077 0.00003 0.00467 0.00470 2.01896 A7 1.95970 0.00036 -0.00030 0.00336 0.00306 1.96276 A8 1.91491 0.00003 0.00008 0.00122 0.00129 1.91620 A9 1.91879 -0.00021 0.00001 -0.00110 -0.00109 1.91770 A10 1.91177 -0.00009 -0.00004 0.00034 0.00029 1.91207 A11 1.88598 0.00012 0.00009 0.00116 0.00125 1.88723 A12 1.87035 -0.00024 0.00018 -0.00540 -0.00522 1.86513 A13 1.95970 0.00036 -0.00030 0.00336 0.00306 1.96276 A14 1.88598 0.00012 0.00009 0.00116 0.00125 1.88723 A15 1.91177 -0.00009 -0.00004 0.00034 0.00029 1.91207 A16 1.91879 -0.00021 0.00001 -0.00110 -0.00109 1.91770 A17 1.91491 0.00003 0.00008 0.00122 0.00129 1.91620 A18 1.87035 -0.00024 0.00018 -0.00540 -0.00522 1.86513 A19 2.18530 -0.00001 -0.00013 0.00026 0.00013 2.18542 A20 2.01426 0.00077 0.00003 0.00467 0.00470 2.01896 A21 2.08344 -0.00076 0.00010 -0.00487 -0.00477 2.07867 A22 2.12913 -0.00018 -0.00004 -0.00105 -0.00109 2.12804 A23 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12310 A24 2.02933 0.00044 0.00001 0.00268 0.00270 2.03203 D1 -0.00311 -0.00010 0.00000 -0.00245 -0.00246 -0.00556 D2 -3.12267 -0.00017 -0.00006 -0.00588 -0.00594 -3.12861 D3 -3.14127 -0.00001 0.00000 0.00038 0.00037 -3.14090 D4 0.02235 -0.00008 -0.00006 -0.00305 -0.00311 0.01924 D5 2.01274 0.00010 -0.00021 0.01741 0.01721 2.02995 D6 -0.11754 -0.00005 -0.00001 0.01384 0.01383 -0.10372 D7 -2.17024 0.00035 -0.00028 0.02034 0.02006 -2.15018 D8 -1.10760 0.00004 -0.00027 0.01421 0.01394 -1.09366 D9 3.04530 -0.00011 -0.00007 0.01063 0.01056 3.05586 D10 0.99260 0.00029 -0.00034 0.01714 0.01679 1.00939 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -1.02249 0.00005 -0.00011 0.00154 0.00142 -1.02107 D13 1.00953 -0.00022 0.00013 -0.00406 -0.00394 1.00559 D14 -1.00953 0.00022 -0.00013 0.00406 0.00394 -1.00559 D15 1.10957 0.00027 -0.00024 0.00560 0.00536 1.11493 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.02249 -0.00005 0.00011 -0.00154 -0.00142 1.02107 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -1.10957 -0.00027 0.00024 -0.00560 -0.00536 -1.11493 D20 -2.01274 -0.00010 0.00021 -0.01741 -0.01721 -2.02995 D21 1.10760 -0.00004 0.00027 -0.01421 -0.01394 1.09366 D22 2.17024 -0.00035 0.00028 -0.02034 -0.02006 2.15018 D23 -0.99260 -0.00029 0.00034 -0.01714 -0.01679 -1.00939 D24 0.11754 0.00005 0.00001 -0.01384 -0.01383 0.10372 D25 -3.04530 0.00011 0.00007 -0.01063 -0.01056 -3.05586 D26 3.12267 0.00017 0.00006 0.00588 0.00594 3.12861 D27 -0.02235 0.00008 0.00006 0.00305 0.00311 -0.01924 D28 0.00311 0.00010 0.00000 0.00245 0.00246 0.00556 D29 3.14127 0.00001 0.00000 -0.00038 -0.00037 3.14090 Item Value Threshold Converged? Maximum Force 0.001975 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.025129 0.001800 NO RMS Displacement 0.008744 0.001200 NO Predicted change in Energy=-5.058672D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.987729 0.223907 -0.142818 2 6 0 1.878208 -0.450488 0.161599 3 1 0 3.914947 -0.281393 -0.401664 4 1 0 3.013660 1.312404 -0.139450 5 1 0 1.899099 -1.542160 0.145765 6 6 0 0.553898 0.171349 0.514322 7 6 0 -0.553898 -0.171349 -0.514322 8 1 0 0.662808 1.261303 0.587591 9 1 0 0.225566 -0.183402 1.501559 10 6 0 -1.878208 0.450488 -0.161599 11 1 0 -0.225566 0.183402 -1.501559 12 1 0 -0.662808 -1.261303 -0.587591 13 6 0 -2.987729 -0.223907 0.142818 14 1 0 -1.899099 1.542160 -0.145765 15 1 0 -3.914947 0.281393 0.401664 16 1 0 -3.013660 -1.312405 0.139450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333611 0.000000 3 H 1.087227 2.119945 0.000000 4 H 1.088811 2.118413 1.849666 0.000000 5 H 2.094610 1.091987 2.439847 3.077683 0.000000 6 C 2.521533 1.504955 3.512927 2.789239 2.209415 7 C 3.582928 2.539671 4.471619 3.881949 2.886526 8 H 2.648575 2.142171 3.732954 2.461241 3.095647 9 H 3.240282 2.144307 4.152516 3.564241 2.546589 10 C 4.871246 3.876451 5.844135 4.967268 4.281725 11 H 3.488994 2.755680 4.309251 3.690876 3.194596 12 H 3.966118 2.770463 4.685150 4.510123 2.679563 13 C 5.999020 4.871246 6.924356 6.201339 5.061511 14 H 5.061511 4.281725 6.098685 4.918132 4.901462 15 H 6.924356 5.844135 7.891090 7.025765 6.098685 16 H 6.201339 4.967268 7.025765 6.579969 4.918132 6 7 8 9 10 6 C 0.000000 7 C 1.550085 0.000000 8 H 1.097829 2.178779 0.000000 9 H 1.099221 2.161362 1.764565 0.000000 10 C 2.539671 1.504955 2.770463 2.755680 0.000000 11 H 2.161362 1.099221 2.513091 3.058886 2.144307 12 H 2.178779 1.097829 3.082507 2.513091 2.142171 13 C 3.582928 2.521533 3.966118 3.488994 1.333611 14 H 2.886526 2.209415 2.679563 3.194596 1.091987 15 H 4.471619 3.512927 4.685150 4.309251 2.119945 16 H 3.881949 2.789239 4.510123 3.690876 2.118413 11 12 13 14 15 11 H 0.000000 12 H 1.764565 0.000000 13 C 3.240282 2.648575 0.000000 14 H 2.546589 3.095647 2.094610 0.000000 15 H 4.152516 3.732954 1.087227 2.439847 0.000000 16 H 3.564241 2.461241 1.088811 3.077683 1.849666 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.987729 0.223907 -0.142818 2 6 0 1.878208 -0.450488 0.161599 3 1 0 3.914947 -0.281393 -0.401664 4 1 0 3.013660 1.312405 -0.139450 5 1 0 1.899099 -1.542160 0.145765 6 6 0 0.553898 0.171349 0.514322 7 6 0 -0.553898 -0.171349 -0.514322 8 1 0 0.662808 1.261303 0.587591 9 1 0 0.225566 -0.183402 1.501559 10 6 0 -1.878208 0.450488 -0.161599 11 1 0 -0.225566 0.183402 -1.501559 12 1 0 -0.662808 -1.261303 -0.587591 13 6 0 -2.987729 -0.223907 0.142818 14 1 0 -1.899099 1.542160 -0.145765 15 1 0 -3.914947 0.281393 0.401664 16 1 0 -3.013660 -1.312405 0.139450 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0032638 1.3411168 1.3222544 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5715549687 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611679288 A.U. after 9 cycles Convg = 0.7265D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000276416 -0.000057920 0.000121460 2 6 -0.000290847 0.000293844 0.000188153 3 1 -0.000231142 0.000049426 0.000102017 4 1 -0.000071391 -0.000189842 -0.000048712 5 1 0.000115300 0.000135415 -0.000178346 6 6 0.000127229 -0.000549871 -0.000952849 7 6 -0.000127229 0.000549871 0.000952849 8 1 -0.000021242 -0.000014011 0.000095354 9 1 0.000045123 0.000183685 0.000192407 10 6 0.000290847 -0.000293844 -0.000188153 11 1 -0.000045123 -0.000183685 -0.000192407 12 1 0.000021242 0.000014011 -0.000095354 13 6 -0.000276416 0.000057920 -0.000121460 14 1 -0.000115300 -0.000135415 0.000178346 15 1 0.000231142 -0.000049426 -0.000102017 16 1 0.000071391 0.000189842 0.000048712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952849 RMS 0.000272571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000399989 RMS 0.000140718 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.68D-05 DEPred=-5.06D-05 R= 1.32D+00 SS= 1.41D+00 RLast= 5.89D-02 DXNew= 5.6575D-01 1.7669D-01 Trust test= 1.32D+00 RLast= 5.89D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00475 0.00648 0.01703 0.01707 Eigenvalues --- 0.03147 0.03198 0.03198 0.03221 0.04059 Eigenvalues --- 0.04059 0.04986 0.05405 0.09175 0.09291 Eigenvalues --- 0.12813 0.12878 0.15539 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21294 0.21948 Eigenvalues --- 0.22000 0.22036 0.27178 0.31460 0.31843 Eigenvalues --- 0.35055 0.35331 0.35424 0.35479 0.36369 Eigenvalues --- 0.36432 0.36649 0.36713 0.36806 0.37327 Eigenvalues --- 0.62905 0.68151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.63827587D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50040 -0.50040 Iteration 1 RMS(Cart)= 0.01124736 RMS(Int)= 0.00004497 Iteration 2 RMS(Cart)= 0.00006345 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000281 ClnCor: largest displacement from symmetrization is 1.89D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52016 -0.00016 -0.00118 0.00085 -0.00033 2.51983 R2 2.05456 -0.00024 -0.00041 -0.00040 -0.00082 2.05374 R3 2.05756 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 R4 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06342 R5 2.84395 -0.00031 -0.00291 0.00053 -0.00238 2.84157 R6 2.92924 -0.00040 -0.00271 -0.00029 -0.00301 2.92623 R7 2.07460 -0.00001 0.00085 -0.00038 0.00047 2.07506 R8 2.07723 0.00010 0.00104 -0.00004 0.00101 2.07823 R9 2.84395 -0.00031 -0.00291 0.00053 -0.00238 2.84157 R10 2.07723 0.00010 0.00104 -0.00004 0.00101 2.07823 R11 2.07460 -0.00001 0.00085 -0.00038 0.00047 2.07506 R12 2.52016 -0.00016 -0.00118 0.00085 -0.00033 2.51983 R13 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06342 R14 2.05456 -0.00024 -0.00041 -0.00040 -0.00082 2.05374 R15 2.05756 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 A1 2.12804 -0.00006 -0.00055 -0.00019 -0.00074 2.12730 A2 2.12310 -0.00002 -0.00081 0.00036 -0.00045 2.12265 A3 2.03203 0.00008 0.00135 -0.00016 0.00119 2.03322 A4 2.07867 -0.00024 -0.00239 -0.00046 -0.00285 2.07582 A5 2.18542 0.00015 0.00006 0.00107 0.00113 2.18656 A6 2.01896 0.00009 0.00235 -0.00060 0.00175 2.02070 A7 1.96276 0.00033 0.00153 0.00215 0.00367 1.96643 A8 1.91620 -0.00011 0.00065 -0.00104 -0.00040 1.91579 A9 1.91770 -0.00010 -0.00055 -0.00011 -0.00066 1.91704 A10 1.91207 -0.00003 0.00015 0.00038 0.00052 1.91259 A11 1.88723 -0.00004 0.00063 -0.00017 0.00045 1.88768 A12 1.86513 -0.00006 -0.00261 -0.00136 -0.00397 1.86116 A13 1.96276 0.00033 0.00153 0.00215 0.00367 1.96643 A14 1.88723 -0.00004 0.00063 -0.00017 0.00045 1.88768 A15 1.91207 -0.00003 0.00015 0.00038 0.00052 1.91259 A16 1.91770 -0.00010 -0.00055 -0.00011 -0.00066 1.91704 A17 1.91620 -0.00011 0.00065 -0.00104 -0.00040 1.91579 A18 1.86513 -0.00006 -0.00261 -0.00136 -0.00397 1.86116 A19 2.18542 0.00015 0.00006 0.00107 0.00113 2.18656 A20 2.01896 0.00009 0.00235 -0.00060 0.00175 2.02070 A21 2.07867 -0.00024 -0.00239 -0.00046 -0.00285 2.07582 A22 2.12804 -0.00006 -0.00055 -0.00019 -0.00074 2.12730 A23 2.12310 -0.00002 -0.00081 0.00036 -0.00045 2.12265 A24 2.03203 0.00008 0.00135 -0.00016 0.00119 2.03322 D1 -0.00556 -0.00002 -0.00123 0.00034 -0.00089 -0.00646 D2 -3.12861 -0.00004 -0.00297 0.00008 -0.00288 -3.13149 D3 -3.14090 -0.00005 0.00019 -0.00206 -0.00187 3.14041 D4 0.01924 -0.00007 -0.00155 -0.00231 -0.00387 0.01538 D5 2.02995 0.00009 0.00861 0.01254 0.02116 2.05110 D6 -0.10372 -0.00002 0.00692 0.01133 0.01825 -0.08546 D7 -2.15018 0.00019 0.01004 0.01367 0.02371 -2.12647 D8 -1.09366 0.00007 0.00698 0.01229 0.01927 -1.07440 D9 3.05586 -0.00003 0.00528 0.01108 0.01636 3.07222 D10 1.00939 0.00017 0.00840 0.01342 0.02182 1.03121 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.02107 0.00006 0.00071 0.00111 0.00182 -1.01924 D13 1.00559 -0.00006 -0.00197 -0.00040 -0.00237 1.00322 D14 -1.00559 0.00006 0.00197 0.00040 0.00237 -1.00322 D15 1.11493 0.00011 0.00268 0.00151 0.00419 1.11913 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.02107 -0.00006 -0.00071 -0.00111 -0.00182 1.01924 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.11493 -0.00011 -0.00268 -0.00151 -0.00419 -1.11913 D20 -2.02995 -0.00009 -0.00861 -0.01254 -0.02116 -2.05110 D21 1.09366 -0.00007 -0.00698 -0.01229 -0.01927 1.07440 D22 2.15018 -0.00019 -0.01004 -0.01367 -0.02371 2.12647 D23 -1.00939 -0.00017 -0.00840 -0.01342 -0.02182 -1.03121 D24 0.10372 0.00002 -0.00692 -0.01133 -0.01825 0.08546 D25 -3.05586 0.00003 -0.00528 -0.01108 -0.01636 -3.07222 D26 3.12861 0.00004 0.00297 -0.00008 0.00288 3.13149 D27 -0.01924 0.00007 0.00155 0.00231 0.00387 -0.01538 D28 0.00556 0.00002 0.00123 -0.00034 0.00089 0.00646 D29 3.14090 0.00005 -0.00019 0.00206 0.00187 -3.14041 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.030799 0.001800 NO RMS Displacement 0.011240 0.001200 NO Predicted change in Energy=-1.621331D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.993470 0.224470 -0.138485 2 6 0 1.879783 -0.447617 0.154852 3 1 0 3.919362 -0.283124 -0.395767 4 1 0 3.022961 1.312552 -0.127726 5 1 0 1.899223 -1.539065 0.129467 6 6 0 0.557351 0.174820 0.508188 7 6 0 -0.557351 -0.174820 -0.508188 8 1 0 0.666133 1.265486 0.574423 9 1 0 0.235899 -0.170451 1.501625 10 6 0 -1.879783 0.447617 -0.154852 11 1 0 -0.235899 0.170451 -1.501625 12 1 0 -0.666133 -1.265486 -0.574423 13 6 0 -2.993470 -0.224470 0.138485 14 1 0 -1.899223 1.539065 -0.129467 15 1 0 -3.919362 0.283124 0.395767 16 1 0 -3.022961 -1.312552 0.127726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333435 0.000000 3 H 1.086794 2.118991 0.000000 4 H 1.088535 2.117759 1.849747 0.000000 5 H 2.092661 1.091916 2.436026 3.075818 0.000000 6 C 2.520978 1.503695 3.511405 2.788916 2.209401 7 C 3.592276 2.540406 4.479434 3.895595 2.881410 8 H 2.647348 2.140959 3.731348 2.459648 3.095803 9 H 3.232665 2.143122 4.144960 3.552717 2.553932 10 C 4.878387 3.877073 5.849966 4.978528 4.278858 11 H 3.505694 2.757178 4.323754 3.716472 3.184595 12 H 3.975262 2.771721 4.692944 4.522746 2.674203 13 C 6.010135 4.878387 6.933695 6.215364 5.066230 14 H 5.066230 4.278858 6.103051 4.927394 4.895929 15 H 6.933695 5.849966 7.898909 7.037728 6.103051 16 H 6.215364 4.978528 7.037728 6.596181 4.927394 6 7 8 9 10 6 C 0.000000 7 C 1.548493 0.000000 8 H 1.098076 2.177944 0.000000 9 H 1.099754 2.160697 1.762588 0.000000 10 C 2.540406 1.503695 2.771721 2.757178 0.000000 11 H 2.160697 1.099754 2.514506 3.059136 2.143122 12 H 2.177944 1.098076 3.082304 2.514506 2.140959 13 C 3.592276 2.520978 3.975262 3.505694 1.333435 14 H 2.881410 2.209401 2.674203 3.184595 1.091916 15 H 4.479434 3.511405 4.692944 4.323754 2.118991 16 H 3.895595 2.788916 4.522746 3.716472 2.117759 11 12 13 14 15 11 H 0.000000 12 H 1.762588 0.000000 13 C 3.232665 2.647348 0.000000 14 H 2.553932 3.095803 2.092661 0.000000 15 H 4.144960 3.731348 1.086794 2.436026 0.000000 16 H 3.552717 2.459648 1.088535 3.075818 1.849747 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.993470 0.224470 -0.138485 2 6 0 1.879783 -0.447617 0.154852 3 1 0 3.919362 -0.283124 -0.395767 4 1 0 3.022961 1.312552 -0.127726 5 1 0 1.899223 -1.539065 0.129467 6 6 0 0.557351 0.174820 0.508188 7 6 0 -0.557351 -0.174820 -0.508188 8 1 0 0.666133 1.265486 0.574423 9 1 0 0.235899 -0.170451 1.501625 10 6 0 -1.879783 0.447617 -0.154852 11 1 0 -0.235899 0.170451 -1.501625 12 1 0 -0.666133 -1.265486 -0.574423 13 6 0 -2.993470 -0.224470 0.138485 14 1 0 -1.899223 1.539065 -0.129467 15 1 0 -3.919362 0.283124 0.395767 16 1 0 -3.022961 -1.312552 0.127726 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1656674 1.3376746 1.3180011 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5520311894 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611698336 A.U. after 9 cycles Convg = 0.6242D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032466 0.000150376 0.000069404 2 6 0.000187503 -0.000243043 -0.000139024 3 1 0.000037864 -0.000000845 0.000022194 4 1 0.000048046 -0.000001176 -0.000030675 5 1 -0.000112248 0.000029098 -0.000013911 6 6 -0.000321967 0.000217858 0.000245247 7 6 0.000321967 -0.000217858 -0.000245247 8 1 0.000021693 -0.000064566 -0.000080546 9 1 0.000064965 0.000003281 -0.000044923 10 6 -0.000187503 0.000243043 0.000139024 11 1 -0.000064965 -0.000003281 0.000044923 12 1 -0.000021693 0.000064566 0.000080546 13 6 -0.000032466 -0.000150376 -0.000069404 14 1 0.000112248 -0.000029098 0.000013911 15 1 -0.000037864 0.000000845 -0.000022194 16 1 -0.000048046 0.000001176 0.000030675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321967 RMS 0.000127394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000224054 RMS 0.000062746 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.90D-05 DEPred=-1.62D-05 R= 1.17D+00 SS= 1.41D+00 RLast= 7.17D-02 DXNew= 5.6575D-01 2.1505D-01 Trust test= 1.17D+00 RLast= 7.17D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00324 0.00648 0.01693 0.01704 Eigenvalues --- 0.03128 0.03198 0.03198 0.03223 0.04028 Eigenvalues --- 0.04031 0.05394 0.05426 0.09190 0.09333 Eigenvalues --- 0.12841 0.12905 0.15938 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16884 0.21795 0.21943 Eigenvalues --- 0.22000 0.22044 0.27207 0.31460 0.33656 Eigenvalues --- 0.35280 0.35331 0.35424 0.35803 0.36369 Eigenvalues --- 0.36521 0.36649 0.36751 0.36806 0.37485 Eigenvalues --- 0.62905 0.69582 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.78350118D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35997 -0.47861 0.11864 Iteration 1 RMS(Cart)= 0.00604120 RMS(Int)= 0.00001220 Iteration 2 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 ClnCor: largest displacement from symmetrization is 1.89D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51983 0.00016 0.00016 -0.00003 0.00013 2.51996 R2 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R3 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R4 2.06342 -0.00003 -0.00012 0.00008 -0.00003 2.06339 R5 2.84157 0.00022 -0.00017 0.00036 0.00019 2.84176 R6 2.92623 0.00000 -0.00044 -0.00035 -0.00079 2.92544 R7 2.07506 -0.00007 -0.00003 0.00000 -0.00003 2.07503 R8 2.07823 -0.00006 0.00012 -0.00003 0.00008 2.07832 R9 2.84157 0.00022 -0.00017 0.00036 0.00019 2.84176 R10 2.07823 -0.00006 0.00012 -0.00003 0.00008 2.07832 R11 2.07506 -0.00007 -0.00003 0.00000 -0.00003 2.07503 R12 2.51983 0.00016 0.00016 -0.00003 0.00013 2.51996 R13 2.06342 -0.00003 -0.00012 0.00008 -0.00003 2.06339 R14 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R15 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 A1 2.12730 -0.00002 -0.00014 -0.00018 -0.00032 2.12698 A2 2.12265 0.00007 0.00003 0.00032 0.00035 2.12300 A3 2.03322 -0.00005 0.00011 -0.00014 -0.00003 2.03319 A4 2.07582 0.00011 -0.00046 0.00065 0.00019 2.07601 A5 2.18656 0.00000 0.00039 -0.00028 0.00011 2.18667 A6 2.02070 -0.00011 0.00007 -0.00035 -0.00028 2.02043 A7 1.96643 -0.00004 0.00096 -0.00074 0.00021 1.96664 A8 1.91579 -0.00001 -0.00030 0.00008 -0.00022 1.91557 A9 1.91704 -0.00002 -0.00011 -0.00045 -0.00056 1.91648 A10 1.91259 0.00002 0.00015 0.00013 0.00028 1.91287 A11 1.88768 0.00003 0.00001 0.00040 0.00041 1.88810 A12 1.86116 0.00002 -0.00081 0.00067 -0.00014 1.86102 A13 1.96643 -0.00004 0.00096 -0.00074 0.00021 1.96664 A14 1.88768 0.00003 0.00001 0.00040 0.00041 1.88810 A15 1.91259 0.00002 0.00015 0.00013 0.00028 1.91287 A16 1.91704 -0.00002 -0.00011 -0.00045 -0.00056 1.91648 A17 1.91579 -0.00001 -0.00030 0.00008 -0.00022 1.91557 A18 1.86116 0.00002 -0.00081 0.00067 -0.00014 1.86102 A19 2.18656 0.00000 0.00039 -0.00028 0.00011 2.18667 A20 2.02070 -0.00011 0.00007 -0.00035 -0.00028 2.02043 A21 2.07582 0.00011 -0.00046 0.00065 0.00019 2.07601 A22 2.12730 -0.00002 -0.00014 -0.00018 -0.00032 2.12698 A23 2.12265 0.00007 0.00003 0.00032 0.00035 2.12300 A24 2.03322 -0.00005 0.00011 -0.00014 -0.00003 2.03319 D1 -0.00646 -0.00001 -0.00003 -0.00033 -0.00036 -0.00681 D2 -3.13149 -0.00003 -0.00033 -0.00231 -0.00264 -3.13413 D3 3.14041 0.00000 -0.00072 0.00085 0.00014 3.14055 D4 0.01538 -0.00003 -0.00102 -0.00112 -0.00215 0.01323 D5 2.05110 0.00005 0.00557 0.00630 0.01187 2.06297 D6 -0.08546 0.00005 0.00493 0.00659 0.01152 -0.07395 D7 -2.12647 0.00004 0.00615 0.00599 0.01215 -2.11432 D8 -1.07440 0.00002 0.00528 0.00437 0.00965 -1.06475 D9 3.07222 0.00003 0.00464 0.00466 0.00930 3.08151 D10 1.03121 0.00002 0.00586 0.00407 0.00993 1.04114 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.01924 -0.00003 0.00049 -0.00077 -0.00028 -1.01952 D13 1.00322 0.00002 -0.00039 0.00032 -0.00007 1.00316 D14 -1.00322 -0.00002 0.00039 -0.00032 0.00007 -1.00316 D15 1.11913 -0.00005 0.00087 -0.00109 -0.00021 1.11891 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.01924 0.00003 -0.00049 0.00077 0.00028 1.01952 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.11913 0.00005 -0.00087 0.00109 0.00021 -1.11891 D20 -2.05110 -0.00005 -0.00557 -0.00630 -0.01187 -2.06297 D21 1.07440 -0.00002 -0.00528 -0.00437 -0.00965 1.06475 D22 2.12647 -0.00004 -0.00615 -0.00599 -0.01215 2.11432 D23 -1.03121 -0.00002 -0.00586 -0.00407 -0.00993 -1.04114 D24 0.08546 -0.00005 -0.00493 -0.00659 -0.01152 0.07395 D25 -3.07222 -0.00003 -0.00464 -0.00466 -0.00930 -3.08151 D26 3.13149 0.00003 0.00033 0.00231 0.00264 3.13413 D27 -0.01538 0.00003 0.00102 0.00112 0.00215 -0.01323 D28 0.00646 0.00001 0.00003 0.00033 0.00036 0.00681 D29 -3.14041 0.00000 0.00072 -0.00085 -0.00014 -3.14055 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.015941 0.001800 NO RMS Displacement 0.006040 0.001200 NO Predicted change in Energy=-2.414591D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996418 0.224936 -0.136507 2 6 0 1.880513 -0.446224 0.150773 3 1 0 3.922016 -0.283698 -0.392750 4 1 0 3.028368 1.312871 -0.121182 5 1 0 1.897728 -1.537581 0.121031 6 6 0 0.558788 0.177182 0.505467 7 6 0 -0.558788 -0.177182 -0.505467 8 1 0 0.667563 1.268115 0.566858 9 1 0 0.241203 -0.163990 1.501609 10 6 0 -1.880513 0.446224 -0.150773 11 1 0 -0.241203 0.163990 -1.501609 12 1 0 -0.667563 -1.268115 -0.566858 13 6 0 -2.996418 -0.224936 0.136507 14 1 0 -1.897728 1.537581 -0.121031 15 1 0 -3.922016 0.283698 0.392750 16 1 0 -3.028368 -1.312871 0.121182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333503 0.000000 3 H 1.086785 2.118860 0.000000 4 H 1.088512 2.118006 1.849700 0.000000 5 H 2.092824 1.091898 2.435968 3.076052 0.000000 6 C 2.521201 1.503795 3.511482 2.789499 2.209290 7 C 3.596849 2.540320 4.483487 3.903284 2.877091 8 H 2.646982 2.140872 3.731011 2.459432 3.095803 9 H 3.228916 2.142837 4.141414 3.547233 2.556720 10 C 4.881970 3.877204 5.853263 4.984884 4.276033 11 H 3.514173 2.757609 4.331557 3.730362 3.178573 12 H 3.979844 2.771857 4.697194 4.529904 2.669554 13 C 6.015897 4.881970 6.938898 6.223288 5.067143 14 H 5.067143 4.276033 6.104122 4.931219 4.890879 15 H 6.938898 5.853263 7.903657 7.044940 6.104122 16 H 6.223288 4.984884 7.044940 6.605856 4.931219 6 7 8 9 10 6 C 0.000000 7 C 1.548075 0.000000 8 H 1.098061 2.177774 0.000000 9 H 1.099799 2.160674 1.762518 0.000000 10 C 2.540320 1.503795 2.771857 2.757609 0.000000 11 H 2.160674 1.099799 2.514657 3.059346 2.142837 12 H 2.177774 1.098061 3.082262 2.514657 2.140872 13 C 3.596849 2.521201 3.979844 3.514173 1.333503 14 H 2.877091 2.209290 2.669554 3.178573 1.091898 15 H 4.483487 3.511482 4.697194 4.331557 2.118860 16 H 3.903284 2.789499 4.529904 3.730362 2.118006 11 12 13 14 15 11 H 0.000000 12 H 1.762518 0.000000 13 C 3.228916 2.646982 0.000000 14 H 2.556720 3.095803 2.092824 0.000000 15 H 4.141414 3.731011 1.086785 2.435968 0.000000 16 H 3.547233 2.459432 1.088512 3.076052 1.849700 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996418 0.224936 -0.136507 2 6 0 1.880513 -0.446224 0.150773 3 1 0 3.922016 -0.283698 -0.392750 4 1 0 3.028368 1.312871 -0.121182 5 1 0 1.897728 -1.537581 0.121031 6 6 0 0.558788 0.177182 0.505467 7 6 0 -0.558788 -0.177182 -0.505467 8 1 0 0.667563 1.268115 0.566858 9 1 0 0.241203 -0.163990 1.501609 10 6 0 -1.880513 0.446224 -0.150773 11 1 0 -0.241203 0.163990 -1.501609 12 1 0 -0.667563 -1.268115 -0.566858 13 6 0 -2.996418 -0.224936 0.136507 14 1 0 -1.897728 1.537581 -0.121031 15 1 0 -3.922016 0.283698 0.392750 16 1 0 -3.028368 -1.312871 0.121182 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2390045 1.3359583 1.3158066 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5194938527 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759383. SCF Done: E(RB3LYP) = -234.611701940 A.U. after 8 cycles Convg = 0.4977D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030547 0.000046447 0.000066055 2 6 0.000226827 -0.000129055 -0.000047924 3 1 0.000042979 0.000005906 -0.000021387 4 1 0.000024963 0.000005118 -0.000021330 5 1 -0.000081316 0.000015099 -0.000004225 6 6 -0.000183612 0.000186004 0.000221074 7 6 0.000183612 -0.000186004 -0.000221074 8 1 0.000015311 -0.000050311 -0.000059165 9 1 0.000032568 -0.000013931 -0.000053000 10 6 -0.000226827 0.000129055 0.000047924 11 1 -0.000032568 0.000013931 0.000053000 12 1 -0.000015311 0.000050311 0.000059165 13 6 0.000030547 -0.000046447 -0.000066055 14 1 0.000081316 -0.000015099 0.000004225 15 1 -0.000042979 -0.000005906 0.000021387 16 1 -0.000024963 -0.000005118 0.000021330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226827 RMS 0.000094796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000195782 RMS 0.000046247 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.60D-06 DEPred=-2.41D-06 R= 1.49D+00 SS= 1.41D+00 RLast= 3.77D-02 DXNew= 5.6575D-01 1.1324D-01 Trust test= 1.49D+00 RLast= 3.77D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00228 0.00230 0.00648 0.01704 0.01750 Eigenvalues --- 0.03143 0.03198 0.03198 0.03299 0.04027 Eigenvalues --- 0.04028 0.05340 0.05392 0.09193 0.09337 Eigenvalues --- 0.12843 0.12903 0.15976 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16179 0.21776 0.21943 Eigenvalues --- 0.22000 0.22075 0.27538 0.31460 0.32551 Eigenvalues --- 0.35113 0.35331 0.35424 0.35452 0.36369 Eigenvalues --- 0.36418 0.36649 0.36707 0.36806 0.37815 Eigenvalues --- 0.62905 0.68517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.23477626D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50984 -0.46036 -0.15869 0.10922 Iteration 1 RMS(Cart)= 0.00308988 RMS(Int)= 0.00000343 Iteration 2 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 ClnCor: largest displacement from symmetrization is 8.33D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R2 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 R3 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R4 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R5 2.84176 0.00020 0.00061 0.00013 0.00074 2.84250 R6 2.92544 0.00009 0.00004 0.00009 0.00013 2.92557 R7 2.07503 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R8 2.07832 -0.00005 -0.00013 -0.00001 -0.00015 2.07817 R9 2.84176 0.00020 0.00061 0.00013 0.00074 2.84250 R10 2.07832 -0.00005 -0.00013 -0.00001 -0.00015 2.07817 R11 2.07503 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R12 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R13 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R14 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 R15 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 A1 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A2 2.12300 0.00002 0.00033 -0.00012 0.00022 2.12322 A3 2.03319 -0.00004 -0.00025 -0.00001 -0.00027 2.03292 A4 2.07601 0.00008 0.00048 0.00013 0.00061 2.07662 A5 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18667 A6 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A7 1.96664 -0.00001 -0.00004 -0.00010 -0.00014 1.96650 A8 1.91557 -0.00001 -0.00027 0.00006 -0.00021 1.91536 A9 1.91648 -0.00001 -0.00020 -0.00023 -0.00043 1.91605 A10 1.91287 0.00000 0.00014 -0.00003 0.00011 1.91298 A11 1.88810 0.00000 0.00010 0.00007 0.00017 1.88827 A12 1.86102 0.00003 0.00030 0.00025 0.00055 1.86157 A13 1.96664 -0.00001 -0.00004 -0.00010 -0.00014 1.96650 A14 1.88810 0.00000 0.00010 0.00007 0.00017 1.88827 A15 1.91287 0.00000 0.00014 -0.00003 0.00011 1.91298 A16 1.91648 -0.00001 -0.00020 -0.00023 -0.00043 1.91605 A17 1.91557 -0.00001 -0.00027 0.00006 -0.00021 1.91536 A18 1.86102 0.00003 0.00030 0.00025 0.00055 1.86157 A19 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18667 A20 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A21 2.07601 0.00008 0.00048 0.00013 0.00061 2.07662 A22 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A23 2.12300 0.00002 0.00033 -0.00012 0.00022 2.12322 A24 2.03319 -0.00004 -0.00025 -0.00001 -0.00027 2.03292 D1 -0.00681 0.00001 0.00004 0.00007 0.00011 -0.00671 D2 -3.13413 0.00002 -0.00084 0.00099 0.00015 -3.13398 D3 3.14055 -0.00002 -0.00006 -0.00075 -0.00081 3.13974 D4 0.01323 -0.00001 -0.00095 0.00018 -0.00077 0.01246 D5 2.06297 0.00001 0.00522 0.00052 0.00573 2.06871 D6 -0.07395 0.00002 0.00526 0.00058 0.00584 -0.06810 D7 -2.11432 0.00000 0.00517 0.00038 0.00555 -2.10877 D8 -1.06475 0.00002 0.00435 0.00141 0.00577 -1.05899 D9 3.08151 0.00003 0.00440 0.00148 0.00588 3.08739 D10 1.04114 0.00001 0.00431 0.00128 0.00559 1.04672 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.01952 -0.00002 -0.00021 -0.00031 -0.00052 -1.02004 D13 1.00316 0.00002 0.00028 0.00001 0.00029 1.00345 D14 -1.00316 -0.00002 -0.00028 -0.00001 -0.00029 -1.00345 D15 1.11891 -0.00003 -0.00049 -0.00032 -0.00081 1.11810 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.01952 0.00002 0.00021 0.00031 0.00052 1.02004 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.11891 0.00003 0.00049 0.00032 0.00081 -1.11810 D20 -2.06297 -0.00001 -0.00522 -0.00052 -0.00573 -2.06871 D21 1.06475 -0.00002 -0.00435 -0.00141 -0.00577 1.05899 D22 2.11432 0.00000 -0.00517 -0.00038 -0.00555 2.10877 D23 -1.04114 -0.00001 -0.00431 -0.00128 -0.00559 -1.04672 D24 0.07395 -0.00002 -0.00526 -0.00058 -0.00584 0.06810 D25 -3.08151 -0.00003 -0.00440 -0.00148 -0.00588 -3.08739 D26 3.13413 -0.00002 0.00084 -0.00099 -0.00015 3.13398 D27 -0.01323 0.00001 0.00095 -0.00018 0.00077 -0.01246 D28 0.00681 -0.00001 -0.00004 -0.00007 -0.00011 0.00671 D29 -3.14055 0.00002 0.00006 0.00075 0.00081 -3.13974 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.008147 0.001800 NO RMS Displacement 0.003090 0.001200 NO Predicted change in Energy=-7.513524D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998074 0.225148 -0.135176 2 6 0 1.881123 -0.445530 0.149215 3 1 0 3.923401 -0.283812 -0.392010 4 1 0 3.031268 1.313008 -0.117672 5 1 0 1.896493 -1.536804 0.116720 6 6 0 0.559400 0.178579 0.504350 7 6 0 -0.559400 -0.178579 -0.504350 8 1 0 0.668198 1.269577 0.562826 9 1 0 0.243603 -0.160677 1.501628 10 6 0 -1.881123 0.445530 -0.149215 11 1 0 -0.243603 0.160677 -1.501628 12 1 0 -0.668198 -1.269577 -0.562826 13 6 0 -2.998074 -0.225148 0.135176 14 1 0 -1.896493 1.536804 -0.116720 15 1 0 -3.923401 0.283812 0.392010 16 1 0 -3.031268 -1.313008 0.117672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333517 0.000000 3 H 1.086846 2.118957 0.000000 4 H 1.088507 2.118140 1.849594 0.000000 5 H 2.093181 1.091866 2.436626 3.076374 0.000000 6 C 2.521566 1.504189 3.511947 2.789977 2.209212 7 C 3.599293 2.540582 4.485443 3.907332 2.874355 8 H 2.646953 2.140992 3.731095 2.459484 3.095721 9 H 3.227244 2.142810 4.140283 3.544708 2.558075 10 C 4.884192 3.877826 5.855201 4.988496 4.274430 11 H 3.518497 2.758120 4.335060 3.737376 3.174981 12 H 3.982291 2.772200 4.699329 4.533647 2.666615 13 C 6.019107 4.884192 6.941771 6.227585 5.067305 14 H 5.067305 4.274430 6.104228 4.932840 4.887567 15 H 6.941771 5.855201 7.906275 7.048860 6.104228 16 H 6.227585 4.988496 7.048860 6.611027 4.932840 6 7 8 9 10 6 C 0.000000 7 C 1.548145 0.000000 8 H 1.097967 2.177847 0.000000 9 H 1.099721 2.160806 1.762741 0.000000 10 C 2.540582 1.504189 2.772200 2.758120 0.000000 11 H 2.160806 1.099721 2.514560 3.059442 2.142810 12 H 2.177847 1.097967 3.082263 2.514560 2.140992 13 C 3.599293 2.521566 3.982291 3.518497 1.333517 14 H 2.874355 2.209212 2.666615 3.174981 1.091866 15 H 4.485443 3.511947 4.699329 4.335060 2.118957 16 H 3.907332 2.789977 4.533647 3.737376 2.118140 11 12 13 14 15 11 H 0.000000 12 H 1.762741 0.000000 13 C 3.227244 2.646953 0.000000 14 H 2.558075 3.095721 2.093181 0.000000 15 H 4.140283 3.731095 1.086846 2.436626 0.000000 16 H 3.544708 2.459484 1.088507 3.076374 1.849594 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998074 0.225148 -0.135176 2 6 0 1.881123 -0.445530 0.149215 3 1 0 3.923401 -0.283812 -0.392010 4 1 0 3.031268 1.313008 -0.117672 5 1 0 1.896493 -1.536804 0.116720 6 6 0 0.559400 0.178579 0.504350 7 6 0 -0.559400 -0.178579 -0.504350 8 1 0 0.668198 1.269577 0.562826 9 1 0 0.243603 -0.160677 1.501628 10 6 0 -1.881123 0.445530 -0.149215 11 1 0 -0.243603 0.160677 -1.501628 12 1 0 -0.668198 -1.269577 -0.562826 13 6 0 -2.998074 -0.225148 0.135176 14 1 0 -1.896493 1.536804 -0.116720 15 1 0 -3.923401 0.283812 0.392010 16 1 0 -3.031268 -1.313008 0.117672 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706360 1.3349196 1.3145438 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4886140863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759383. SCF Done: E(RB3LYP) = -234.611702795 A.U. after 7 cycles Convg = 0.7758D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014486 -0.000014270 -0.000005774 2 6 0.000020609 0.000005999 -0.000027302 3 1 0.000009444 0.000006615 0.000009474 4 1 0.000002818 0.000005126 0.000005246 5 1 -0.000008230 -0.000002203 0.000016258 6 6 -0.000014855 0.000015744 0.000035908 7 6 0.000014855 -0.000015744 -0.000035908 8 1 0.000001374 -0.000004094 -0.000008751 9 1 -0.000008517 0.000003551 -0.000002373 10 6 -0.000020609 -0.000005999 0.000027302 11 1 0.000008517 -0.000003551 0.000002373 12 1 -0.000001374 0.000004094 0.000008751 13 6 0.000014486 0.000014270 0.000005774 14 1 0.000008230 0.000002203 -0.000016258 15 1 -0.000009444 -0.000006615 -0.000009474 16 1 -0.000002818 -0.000005126 -0.000005246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035908 RMS 0.000013257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015206 RMS 0.000006452 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.55D-07 DEPred=-7.51D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.01D-02 DXMaxT set to 3.36D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00231 0.00648 0.01705 0.01764 Eigenvalues --- 0.03142 0.03198 0.03198 0.03339 0.04029 Eigenvalues --- 0.04033 0.04856 0.05392 0.09217 0.09336 Eigenvalues --- 0.12841 0.12928 0.14630 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16096 0.21621 0.21944 Eigenvalues --- 0.22000 0.22054 0.27272 0.30147 0.31460 Eigenvalues --- 0.35054 0.35331 0.35416 0.35424 0.36369 Eigenvalues --- 0.36425 0.36649 0.36709 0.36806 0.37870 Eigenvalues --- 0.62905 0.68088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.65070406D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90428 0.19932 -0.13754 0.03002 0.00392 Iteration 1 RMS(Cart)= 0.00007927 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 2.68D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R2 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R3 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R4 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R5 2.84250 0.00001 0.00005 0.00002 0.00007 2.84258 R6 2.92557 0.00000 0.00003 0.00000 0.00003 2.92560 R7 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R8 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R9 2.84250 0.00001 0.00005 0.00002 0.00007 2.84258 R10 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R11 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R12 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R13 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R14 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R15 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 A1 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A2 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A3 2.03292 -0.00001 -0.00003 -0.00003 -0.00006 2.03287 A4 2.07662 0.00001 0.00008 0.00002 0.00009 2.07671 A5 2.18667 0.00000 -0.00003 0.00002 -0.00001 2.18666 A6 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A7 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A8 1.91536 0.00000 0.00001 -0.00004 -0.00003 1.91533 A9 1.91605 0.00001 0.00001 0.00007 0.00008 1.91613 A10 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A11 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A12 1.86157 0.00000 0.00009 0.00000 0.00009 1.86166 A13 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A14 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A15 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A16 1.91605 0.00001 0.00001 0.00007 0.00008 1.91613 A17 1.91536 0.00000 0.00001 -0.00004 -0.00003 1.91533 A18 1.86157 0.00000 0.00009 0.00000 0.00009 1.86166 A19 2.18667 0.00000 -0.00003 0.00002 -0.00001 2.18666 A20 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A21 2.07662 0.00001 0.00008 0.00002 0.00009 2.07671 A22 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A23 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A24 2.03292 -0.00001 -0.00003 -0.00003 -0.00006 2.03287 D1 -0.00671 0.00000 -0.00001 0.00001 0.00000 -0.00671 D2 -3.13398 -0.00001 -0.00017 -0.00004 -0.00021 -3.13419 D3 3.13974 0.00001 0.00015 0.00010 0.00025 3.13999 D4 0.01246 0.00000 -0.00001 0.00005 0.00004 0.01251 D5 2.06871 0.00000 -0.00010 0.00004 -0.00006 2.06864 D6 -0.06810 0.00001 -0.00004 0.00009 0.00005 -0.06806 D7 -2.10877 0.00000 -0.00016 0.00007 -0.00009 -2.10886 D8 -1.05899 0.00000 -0.00026 -0.00001 -0.00027 -1.05925 D9 3.08739 0.00000 -0.00020 0.00004 -0.00016 3.08723 D10 1.04672 -0.00001 -0.00031 0.00002 -0.00029 1.04643 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.02004 0.00000 -0.00005 0.00008 0.00003 -1.02001 D13 1.00345 0.00001 0.00006 0.00006 0.00012 1.00356 D14 -1.00345 -0.00001 -0.00006 -0.00006 -0.00012 -1.00356 D15 1.11810 0.00000 -0.00011 0.00002 -0.00009 1.11802 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.02004 0.00000 0.00005 -0.00008 -0.00003 1.02001 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.11810 0.00000 0.00011 -0.00002 0.00009 -1.11802 D20 -2.06871 0.00000 0.00010 -0.00004 0.00006 -2.06864 D21 1.05899 0.00000 0.00026 0.00001 0.00027 1.05925 D22 2.10877 0.00000 0.00016 -0.00007 0.00009 2.10886 D23 -1.04672 0.00001 0.00031 -0.00002 0.00029 -1.04643 D24 0.06810 -0.00001 0.00004 -0.00009 -0.00005 0.06806 D25 -3.08739 0.00000 0.00020 -0.00004 0.00016 -3.08723 D26 3.13398 0.00001 0.00017 0.00004 0.00021 3.13419 D27 -0.01246 0.00000 0.00001 -0.00005 -0.00004 -0.01251 D28 0.00671 0.00000 0.00001 -0.00001 0.00000 0.00671 D29 -3.13974 -0.00001 -0.00015 -0.00010 -0.00025 -3.13999 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000219 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-1.588886D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3335 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5481 -DE/DX = 0.0 ! ! R7 R(6,8) 1.098 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0997 -DE/DX = 0.0 ! ! R9 R(7,10) 1.5042 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0997 -DE/DX = 0.0 ! ! R11 R(7,12) 1.098 -DE/DX = 0.0 ! ! R12 R(10,13) 1.3335 -DE/DX = 0.0 ! ! R13 R(10,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8701 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6516 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.4778 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.9815 -DE/DX = 0.0 ! ! A5 A(1,2,6) 125.2867 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.7271 -DE/DX = 0.0 ! ! A7 A(2,6,7) 112.672 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.7419 -DE/DX = 0.0 ! ! A9 A(2,6,9) 109.7814 -DE/DX = 0.0 ! ! A10 A(7,6,8) 109.6058 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.1899 -DE/DX = 0.0 ! ! A12 A(8,6,9) 106.6601 -DE/DX = 0.0 ! ! A13 A(6,7,10) 112.672 -DE/DX = 0.0 ! ! A14 A(6,7,11) 108.1899 -DE/DX = 0.0 ! ! A15 A(6,7,12) 109.6058 -DE/DX = 0.0 ! ! A16 A(10,7,11) 109.7814 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.7419 -DE/DX = 0.0 ! ! A18 A(11,7,12) 106.6601 -DE/DX = 0.0 ! ! A19 A(7,10,13) 125.2867 -DE/DX = 0.0 ! ! A20 A(7,10,14) 115.7271 -DE/DX = 0.0 ! ! A21 A(13,10,14) 118.9815 -DE/DX = 0.0 ! ! A22 A(10,13,15) 121.8701 -DE/DX = 0.0 ! ! A23 A(10,13,16) 121.6516 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4778 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -0.3843 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -179.564 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 179.8938 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 0.714 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 118.5281 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -3.9021 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) -120.8236 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) -60.6754 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) 176.8944 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) 59.9729 -DE/DX = 0.0 ! ! D11 D(2,6,7,10) 180.0 -DE/DX = 0.0 ! ! D12 D(2,6,7,11) -58.4441 -DE/DX = 0.0 ! ! D13 D(2,6,7,12) 57.4933 -DE/DX = 0.0 ! ! D14 D(8,6,7,10) -57.4933 -DE/DX = 0.0 ! ! D15 D(8,6,7,11) 64.0626 -DE/DX = 0.0 ! ! D16 D(8,6,7,12) 180.0 -DE/DX = 0.0 ! ! D17 D(9,6,7,10) 58.4441 -DE/DX = 0.0 ! ! D18 D(9,6,7,11) 180.0 -DE/DX = 0.0 ! ! D19 D(9,6,7,12) -64.0626 -DE/DX = 0.0 ! ! D20 D(6,7,10,13) -118.5281 -DE/DX = 0.0 ! ! D21 D(6,7,10,14) 60.6754 -DE/DX = 0.0 ! ! D22 D(11,7,10,13) 120.8236 -DE/DX = 0.0 ! ! D23 D(11,7,10,14) -59.9729 -DE/DX = 0.0 ! ! D24 D(12,7,10,13) 3.9021 -DE/DX = 0.0 ! ! D25 D(12,7,10,14) -176.8944 -DE/DX = 0.0 ! ! D26 D(7,10,13,15) 179.564 -DE/DX = 0.0 ! ! D27 D(7,10,13,16) -0.714 -DE/DX = 0.0 ! ! D28 D(14,10,13,15) 0.3843 -DE/DX = 0.0 ! ! D29 D(14,10,13,16) -179.8938 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998074 0.225148 -0.135176 2 6 0 1.881123 -0.445530 0.149215 3 1 0 3.923401 -0.283812 -0.392010 4 1 0 3.031268 1.313008 -0.117672 5 1 0 1.896493 -1.536804 0.116720 6 6 0 0.559400 0.178579 0.504350 7 6 0 -0.559400 -0.178579 -0.504350 8 1 0 0.668198 1.269577 0.562826 9 1 0 0.243603 -0.160677 1.501628 10 6 0 -1.881123 0.445530 -0.149215 11 1 0 -0.243603 0.160677 -1.501628 12 1 0 -0.668198 -1.269577 -0.562826 13 6 0 -2.998074 -0.225148 0.135176 14 1 0 -1.896493 1.536804 -0.116720 15 1 0 -3.923401 0.283812 0.392010 16 1 0 -3.031268 -1.313008 0.117672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333517 0.000000 3 H 1.086846 2.118957 0.000000 4 H 1.088507 2.118140 1.849594 0.000000 5 H 2.093181 1.091866 2.436626 3.076374 0.000000 6 C 2.521566 1.504189 3.511947 2.789977 2.209212 7 C 3.599293 2.540582 4.485443 3.907332 2.874355 8 H 2.646953 2.140992 3.731095 2.459484 3.095721 9 H 3.227244 2.142810 4.140283 3.544708 2.558075 10 C 4.884192 3.877826 5.855201 4.988496 4.274430 11 H 3.518497 2.758120 4.335060 3.737376 3.174981 12 H 3.982291 2.772200 4.699329 4.533647 2.666615 13 C 6.019107 4.884192 6.941771 6.227585 5.067305 14 H 5.067305 4.274430 6.104228 4.932840 4.887567 15 H 6.941771 5.855201 7.906275 7.048860 6.104228 16 H 6.227585 4.988496 7.048860 6.611027 4.932840 6 7 8 9 10 6 C 0.000000 7 C 1.548145 0.000000 8 H 1.097967 2.177847 0.000000 9 H 1.099721 2.160806 1.762741 0.000000 10 C 2.540582 1.504189 2.772200 2.758120 0.000000 11 H 2.160806 1.099721 2.514560 3.059442 2.142810 12 H 2.177847 1.097967 3.082263 2.514560 2.140992 13 C 3.599293 2.521566 3.982291 3.518497 1.333517 14 H 2.874355 2.209212 2.666615 3.174981 1.091866 15 H 4.485443 3.511947 4.699329 4.335060 2.118957 16 H 3.907332 2.789977 4.533647 3.737376 2.118140 11 12 13 14 15 11 H 0.000000 12 H 1.762741 0.000000 13 C 3.227244 2.646953 0.000000 14 H 2.558075 3.095721 2.093181 0.000000 15 H 4.140283 3.731095 1.086846 2.436626 0.000000 16 H 3.544708 2.459484 1.088507 3.076374 1.849594 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998074 0.225148 -0.135176 2 6 0 1.881123 -0.445530 0.149215 3 1 0 3.923401 -0.283812 -0.392010 4 1 0 3.031268 1.313008 -0.117672 5 1 0 1.896493 -1.536804 0.116720 6 6 0 0.559400 0.178579 0.504350 7 6 0 -0.559400 -0.178579 -0.504350 8 1 0 0.668198 1.269577 0.562826 9 1 0 0.243603 -0.160677 1.501628 10 6 0 -1.881123 0.445530 -0.149215 11 1 0 -0.243603 0.160677 -1.501628 12 1 0 -0.668198 -1.269577 -0.562826 13 6 0 -2.998074 -0.225148 0.135176 14 1 0 -1.896493 1.536804 -0.116720 15 1 0 -3.923401 0.283812 0.392010 16 1 0 -3.031268 -1.313008 0.117672 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706360 1.3349196 1.3145438 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63051 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47486 -0.45811 -0.43915 Alpha occ. eigenvalues -- -0.40099 -0.39954 -0.38019 -0.35063 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18783 0.18829 Alpha virt. eigenvalues -- 0.19137 0.20590 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37743 0.48796 0.51644 0.53033 Alpha virt. eigenvalues -- 0.53182 0.54847 0.58045 0.60564 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66974 0.67848 0.68782 0.70381 Alpha virt. eigenvalues -- 0.74650 0.76293 0.79363 0.83500 0.84899 Alpha virt. eigenvalues -- 0.86693 0.87554 0.90041 0.90130 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95921 0.96569 0.99380 1.10446 Alpha virt. eigenvalues -- 1.17509 1.18920 1.30465 1.30975 1.33681 Alpha virt. eigenvalues -- 1.37829 1.47345 1.48764 1.60917 1.62160 Alpha virt. eigenvalues -- 1.67723 1.71127 1.75443 1.85539 1.90204 Alpha virt. eigenvalues -- 1.91171 1.94119 1.98940 1.99924 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13630 2.20150 2.23359 2.25374 Alpha virt. eigenvalues -- 2.34895 2.35735 2.41820 2.46366 2.51928 Alpha virt. eigenvalues -- 2.59881 2.61735 2.78447 2.78811 2.85132 Alpha virt. eigenvalues -- 2.93619 4.10563 4.12836 4.18607 4.32167 Alpha virt. eigenvalues -- 4.39387 4.51475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007037 0.684998 0.365378 0.368722 -0.047490 -0.032351 2 C 0.684998 4.770363 -0.024702 -0.035273 0.367102 0.388354 3 H 0.365378 -0.024702 0.568443 -0.043775 -0.008201 0.004904 4 H 0.368722 -0.035273 -0.043775 0.574895 0.006120 -0.012410 5 H -0.047490 0.367102 -0.008201 0.006120 0.610139 -0.056889 6 C -0.032351 0.388354 0.004904 -0.012410 -0.056889 5.054573 7 C -0.001603 -0.041045 -0.000103 0.000191 -0.002103 0.351923 8 H -0.006777 -0.037936 0.000054 0.007090 0.005400 0.367797 9 H 0.000825 -0.032383 -0.000207 0.000154 -0.001959 0.363102 10 C -0.000045 0.003961 0.000002 -0.000008 0.000030 -0.041045 11 H 0.001655 0.000499 -0.000051 0.000066 -0.000168 -0.043998 12 H 0.000082 -0.002063 0.000005 0.000020 0.004040 -0.038447 13 C -0.000001 -0.000045 0.000000 0.000000 0.000000 -0.001603 14 H 0.000000 0.000030 0.000000 0.000000 0.000006 -0.002103 15 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.000103 16 H 0.000000 -0.000008 0.000000 0.000000 0.000000 0.000191 7 8 9 10 11 12 1 C -0.001603 -0.006777 0.000825 -0.000045 0.001655 0.000082 2 C -0.041045 -0.037936 -0.032383 0.003961 0.000499 -0.002063 3 H -0.000103 0.000054 -0.000207 0.000002 -0.000051 0.000005 4 H 0.000191 0.007090 0.000154 -0.000008 0.000066 0.000020 5 H -0.002103 0.005400 -0.001959 0.000030 -0.000168 0.004040 6 C 0.351923 0.367797 0.363102 -0.041045 -0.043998 -0.038447 7 C 5.054573 -0.038447 -0.043998 0.388354 0.363102 0.367797 8 H -0.038447 0.597700 -0.035492 -0.002063 -0.004591 0.005352 9 H -0.043998 -0.035492 0.596267 0.000499 0.006300 -0.004591 10 C 0.388354 -0.002063 0.000499 4.770363 -0.032383 -0.037936 11 H 0.363102 -0.004591 0.006300 -0.032383 0.596267 -0.035492 12 H 0.367797 0.005352 -0.004591 -0.037936 -0.035492 0.597700 13 C -0.032351 0.000082 0.001655 0.684998 0.000825 -0.006777 14 H -0.056889 0.004040 -0.000168 0.367102 -0.001959 0.005400 15 H 0.004904 0.000005 -0.000051 -0.024702 -0.000207 0.000054 16 H -0.012410 0.000020 0.000066 -0.035273 0.000154 0.007090 13 14 15 16 1 C -0.000001 0.000000 0.000000 0.000000 2 C -0.000045 0.000030 0.000002 -0.000008 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000006 0.000000 0.000000 6 C -0.001603 -0.002103 -0.000103 0.000191 7 C -0.032351 -0.056889 0.004904 -0.012410 8 H 0.000082 0.004040 0.000005 0.000020 9 H 0.001655 -0.000168 -0.000051 0.000066 10 C 0.684998 0.367102 -0.024702 -0.035273 11 H 0.000825 -0.001959 -0.000207 0.000154 12 H -0.006777 0.005400 0.000054 0.007090 13 C 5.007037 -0.047490 0.365378 0.368722 14 H -0.047490 0.610139 -0.008201 0.006120 15 H 0.365378 -0.008201 0.568443 -0.043775 16 H 0.368722 0.006120 -0.043775 0.574895 Mulliken atomic charges: 1 1 C -0.340432 2 C -0.041853 3 H 0.138252 4 H 0.134207 5 H 0.123974 6 C -0.301896 7 C -0.301896 8 H 0.137767 9 H 0.149982 10 C -0.041853 11 H 0.149982 12 H 0.137767 13 C -0.340432 14 H 0.123974 15 H 0.138252 16 H 0.134207 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067973 2 C 0.082121 6 C -0.014148 7 C -0.014148 10 C 0.082121 13 C -0.067973 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.1820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3818 YY= -35.7636 ZZ= -40.5728 XY= -0.0858 XZ= -1.1518 YZ= -0.1042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1424 YY= 2.4758 ZZ= -2.3334 XY= -0.0858 XZ= -1.1518 YZ= -0.1042 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.2672 YYYY= -100.1729 ZZZZ= -84.2133 XXXY= -8.1881 XXXZ= -27.9267 YYYX= -0.5153 YYYZ= -0.9528 ZZZX= 0.2340 ZZZY= -2.0404 XXYY= -187.2619 XXZZ= -215.7664 YYZZ= -33.3414 XXYZ= 1.7319 YYXZ= -0.3405 ZZXY= -0.8851 N-N= 2.114886140863D+02 E-N=-9.649438918481D+02 KE= 2.322230967405D+02 Symmetry AG KE= 1.176805842125D+02 Symmetry AU KE= 1.145425125280D+02 1|1|UNPC-CHWS-LAP89|FOpt|RB3LYP|6-31G(d)|C6H10|XT810|23-Oct-2012|0||# opt b3lyp/6-31g(d) geom=connectivity||hex_anti_2reopt||0,1|C,2.9980743 511,0.2251476948,-0.1351755846|C,1.8811225613,-0.4455295548,0.14921490 81|H,3.9234008426,-0.283812394,-0.3920100984|H,3.0312676358,1.31300781 74,-0.1176715899|H,1.896493464,-1.536804022,0.116719728|C,0.5593998432 ,0.1785794194,0.5043501932|C,-0.5593998432,-0.178579422,-0.5043501924| H,0.6681982596,1.2695765306,0.5628258203|H,0.2436026765,-0.1606770764, 1.501628344|C,-1.8811225613,0.4455295522,-0.1492149073|H,-0.2436026765 ,0.1606770738,-1.5016283431|H,-0.6681982596,-1.2695765332,-0.562825819 4|C,-2.9980743511,-0.2251476974,0.1351755854|H,-1.896493464,1.53680401 93,-0.1167197272|H,-3.9234008426,0.2838123914,0.3920100993|H,-3.031267 6358,-1.31300782,0.1176715908||Version=EM64W-G09RevC.01|State=1-AG|HF= -234.6117028|RMSD=7.758e-009|RMSF=1.326e-005|Dipole=0.,0.,0.|Quadrupol e=-0.1058629,1.8406913,-1.7348284,-0.0638073,-0.8563355,-0.0774435|PG= CI [X(C6H10)]||@ PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 4 minutes 49.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 23 13:11:44 2012.