Entering Link 1 = C:\G09W\l1.exe PID= 3052. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. 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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 B.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: IA32W-G09RevB.01 12-Aug-2010 04-Nov-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\mw1008\Desktop\3rdyearlab-mod3\react_anti(2)HL.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; --------------------- Anti2 optimisation HL --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.95624 -0.21895 0.14653 H 2.97488 -1.29341 0.15382 H 3.87296 0.27455 0.40775 C 1.8702 0.45418 -0.16909 H 1.89026 1.53091 -0.16536 C 0.54387 -0.16975 -0.5274 H 0.21005 0.19759 -1.49283 H 0.64951 -1.24674 -0.60256 C -0.54387 0.16975 0.5274 H -0.21005 -0.19759 1.49283 H -0.64951 1.24674 0.60256 C -1.8702 -0.45418 0.16909 H -1.89026 -1.53091 0.16536 C -2.95624 0.21895 -0.14653 H -2.97488 1.29341 -0.15382 H -3.87296 -0.27455 -0.40775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0856 estimate D2E/DX2 ! ! R7 R(6,8) 1.0848 estimate D2E/DX2 ! ! R8 R(6,9) 1.5528 estimate D2E/DX2 ! ! R9 R(9,10) 1.0856 estimate D2E/DX2 ! ! R10 R(9,11) 1.0848 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3095 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8227 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8675 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6797 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8058 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5065 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9726 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9612 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3488 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.715 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3445 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4122 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.3445 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4122 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3488 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.715 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9726 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9612 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5065 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8058 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6797 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8227 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8675 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3095 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9897 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.0921 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.1899 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.1081 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -125.2258 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -6.7722 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 114.6688 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 55.8156 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 174.2691 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -64.2899 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -58.9374 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 58.2398 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -62.8228 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.9374 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 62.8228 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.2398 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 64.2899 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -114.6688 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -55.8156 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 125.2258 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -174.2691 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 6.7722 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -1.0921 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.1081 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9897 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.1899 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956243 -0.218950 0.146530 2 1 0 2.974881 -1.293409 0.153823 3 1 0 3.872959 0.274552 0.407748 4 6 0 1.870201 0.454176 -0.169086 5 1 0 1.890260 1.530907 -0.165355 6 6 0 0.543872 -0.169748 -0.527397 7 1 0 0.210047 0.197588 -1.492832 8 1 0 0.649511 -1.246742 -0.602560 9 6 0 -0.543872 0.169748 0.527397 10 1 0 -0.210047 -0.197588 1.492832 11 1 0 -0.649511 1.246742 0.602560 12 6 0 -1.870201 -0.454176 0.169086 13 1 0 -1.890260 -1.530907 0.165355 14 6 0 -2.956243 0.218950 -0.146530 15 1 0 -2.974881 1.293409 -0.153823 16 1 0 -3.872959 -0.274552 -0.407748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074646 0.000000 3 H 1.073381 1.824698 0.000000 4 C 1.316131 2.092521 2.091900 0.000000 5 H 2.072581 3.042210 2.416189 1.076924 0.000000 6 C 2.505221 2.763418 3.486361 1.508912 2.199104 7 H 3.225307 3.546668 4.127354 2.138749 2.522508 8 H 2.634105 2.445740 3.704818 2.138014 3.073424 9 C 3.542168 3.829101 4.419694 2.528584 2.873614 10 H 3.440695 3.624575 4.251031 2.741204 3.185682 11 H 3.918887 4.448590 4.629885 2.751825 2.668497 12 C 4.832225 4.917252 5.794125 3.863945 4.265380 13 H 5.020974 4.870948 6.044264 4.265380 4.876105 14 C 5.935919 6.128269 6.851884 4.832225 5.020974 15 H 6.128269 6.495072 6.945959 4.917252 4.870948 16 H 6.851884 6.945959 7.808059 5.794125 6.044264 6 7 8 9 10 6 C 0.000000 7 H 1.085559 0.000000 8 H 1.084769 1.752655 0.000000 9 C 1.552751 2.156501 2.169656 0.000000 10 H 2.156501 3.040860 2.496043 1.085559 0.000000 11 H 2.169656 2.496043 3.058959 1.084769 1.752655 12 C 2.528584 2.741204 2.751825 1.508912 2.138749 13 H 2.873614 3.185682 2.668497 2.199104 2.522508 14 C 3.542168 3.440695 3.918887 2.505221 3.225307 15 H 3.829101 3.624575 4.448590 2.763418 3.546668 16 H 4.419694 4.251031 4.629885 3.486361 4.127354 11 12 13 14 15 11 H 0.000000 12 C 2.138014 0.000000 13 H 3.073424 1.076924 0.000000 14 C 2.634105 1.316131 2.072581 0.000000 15 H 2.445740 2.092521 3.042210 1.074646 0.000000 16 H 3.704818 2.091900 2.416189 1.073380 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 1 0 2.974881 -1.293409 0.153823 3 1 0 3.872959 0.274552 0.407748 4 6 0 1.870201 0.454176 -0.169086 5 1 0 1.890260 1.530907 -0.165355 6 6 0 0.543872 -0.169748 -0.527397 7 1 0 0.210047 0.197588 -1.492832 8 1 0 0.649511 -1.246742 -0.602560 9 6 0 -0.543872 0.169748 0.527397 10 1 0 -0.210047 -0.197588 1.492832 11 1 0 -0.649511 1.246742 0.602560 12 6 0 -1.870201 -0.454176 0.169086 13 1 0 -1.890260 -1.530907 0.165355 14 6 0 -2.956243 0.218950 -0.146530 15 1 0 -2.974881 1.293409 -0.153823 16 1 0 -3.872959 -0.274552 -0.407748 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053256 1.3639166 1.3466840 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 262144 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 213.0976914981 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 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=19752336. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609546958 A.U. after 13 cycles 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 0.370518 0.366701 0.696107 -0.049094 -0.032575 2 H 0.370518 0.575951 -0.045748 -0.035490 0.006652 -0.013615 3 H 0.366701 -0.045748 0.570552 -0.024943 -0.008986 0.005339 4 C 0.696107 -0.035490 -0.024943 4.758324 0.368938 0.389218 5 H -0.049094 0.006652 -0.008986 0.368938 0.610586 -0.057386 6 C -0.032575 -0.013615 0.005339 0.389218 -0.057386 5.051629 7 H 0.001487 0.000174 -0.000224 -0.031323 -0.002378 0.364679 8 H -0.007222 0.007242 0.000047 -0.037343 0.005550 0.369321 9 C -0.002432 0.000234 -0.000113 -0.043179 -0.001888 0.355126 10 H 0.002029 0.000101 -0.000066 0.000363 -0.000183 -0.043136 11 H 0.000078 0.000025 0.000005 -0.002162 0.003953 -0.038300 12 C -0.000024 -0.000013 0.000002 0.004245 0.000007 -0.043179 13 H 0.000001 0.000000 0.000000 0.000007 0.000006 -0.001888 14 C -0.000002 0.000000 0.000000 -0.000024 0.000001 -0.002432 15 H 0.000000 0.000000 0.000000 -0.000013 0.000000 0.000234 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000113 7 8 9 10 11 12 1 C 0.001487 -0.007222 -0.002432 0.002029 0.000078 -0.000024 2 H 0.000174 0.007242 0.000234 0.000101 0.000025 -0.000013 3 H -0.000224 0.000047 -0.000113 -0.000066 0.000005 0.000002 4 C -0.031323 -0.037343 -0.043179 0.000363 -0.002162 0.004245 5 H -0.002378 0.005550 -0.001888 -0.000183 0.003953 0.000007 6 C 0.364679 0.369321 0.355126 -0.043136 -0.038300 -0.043179 7 H 0.592129 -0.035778 -0.043136 0.006384 -0.004714 0.000363 8 H -0.035778 0.594867 -0.038300 -0.004714 0.005537 -0.002162 9 C -0.043136 -0.038300 5.051629 0.364679 0.369321 0.389218 10 H 0.006384 -0.004714 0.364679 0.592129 -0.035778 -0.031323 11 H -0.004714 0.005537 0.369321 -0.035778 0.594867 -0.037343 12 C 0.000363 -0.002162 0.389218 -0.031323 -0.037343 4.758324 13 H -0.000183 0.003953 -0.057386 -0.002378 0.005550 0.368938 14 C 0.002029 0.000078 -0.032575 0.001487 -0.007222 0.696107 15 H 0.000101 0.000025 -0.013615 0.000174 0.007242 -0.035490 16 H -0.000066 0.000005 0.005339 -0.000224 0.000047 -0.024943 13 14 15 16 1 C 0.000001 -0.000002 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000007 -0.000024 -0.000013 0.000002 5 H 0.000006 0.000001 0.000000 0.000000 6 C -0.001888 -0.002432 0.000234 -0.000113 7 H -0.000183 0.002029 0.000101 -0.000066 8 H 0.003953 0.000078 0.000025 0.000005 9 C -0.057386 -0.032575 -0.013615 0.005339 10 H -0.002378 0.001487 0.000174 -0.000224 11 H 0.005550 -0.007222 0.007242 0.000047 12 C 0.368938 0.696107 -0.035490 -0.024943 13 H 0.610586 -0.049094 0.006652 -0.008986 14 C -0.049094 4.993751 0.370518 0.366701 15 H 0.006652 0.370518 0.575951 -0.045748 16 H -0.008986 0.366701 -0.045748 0.570552 Mulliken atomic charges: 1 1 C -0.339323 2 H 0.133969 3 H 0.137432 4 C -0.042728 5 H 0.124223 6 C -0.302923 7 H 0.150457 8 H 0.138894 9 C -0.302923 10 H 0.150457 11 H 0.138894 12 C -0.042728 13 H 0.124223 14 C -0.339323 15 H 0.133969 16 H 0.137432 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067922 4 C 0.081495 6 C -0.013573 9 C -0.013573 12 C 0.081495 14 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= 0.1613 N-N= 2.130976914981D+02 E-N=-9.683960574450D+02 KE= 2.325014269767D+02 Symmetry AG KE= 1.178149136880D+02 Symmetry AU KE= 1.146865132887D+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 0.010377684 -0.004742533 0.002937828 2 1 0.000128188 -0.010017361 -0.000021939 3 1 0.008663555 0.004420309 0.002541658 4 6 -0.019034697 -0.001574726 -0.007180122 5 1 0.000419745 0.010248488 0.000314343 6 6 0.003641572 0.008506738 0.012490311 7 1 -0.002843670 0.002113335 -0.007755331 8 1 0.000975769 -0.008108447 -0.001376092 9 6 -0.003641572 -0.008506738 -0.012490311 10 1 0.002843670 -0.002113335 0.007755331 11 1 -0.000975769 0.008108447 0.001376092 12 6 0.019034697 0.001574726 0.007180122 13 1 -0.000419745 -0.010248488 -0.000314343 14 6 -0.010377684 0.004742533 -0.002937828 15 1 -0.000128188 0.010017361 0.000021939 16 1 -0.008663555 -0.004420309 -0.002541658 ------------------------------------------------------------------- Cartesian Forces: Max 0.019034697 RMS 0.007201920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022416521 RMS 0.005336306 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=-4.27046038D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02358258 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 2.30D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 0.01002 0.00000 0.02702 0.02702 2.05780 R2 2.02840 0.01005 0.00000 0.02699 0.02699 2.05539 R3 2.48713 0.02242 0.00000 0.03540 0.03540 2.52252 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 2.05141 0.00849 0.00000 0.02373 0.02373 2.07514 R7 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R8 2.93427 0.00011 0.00000 0.00039 0.00039 2.93466 R9 2.05141 0.00849 0.00000 0.02373 0.02373 2.07514 R10 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R11 2.85143 -0.00053 0.00000 -0.00166 -0.00166 2.84977 R12 2.03509 0.01026 0.00000 0.02787 0.02787 2.06296 R13 2.48713 0.02242 0.00000 0.03540 0.03540 2.52252 R14 2.03079 0.01002 0.00000 0.02702 0.02702 2.05780 R15 2.02840 0.01005 0.00000 0.02699 0.02699 2.05539 A1 2.02998 -0.00011 0.00000 -0.00065 -0.00065 2.02933 A2 2.12621 -0.00025 0.00000 -0.00149 -0.00149 2.12472 A3 2.12699 0.00035 0.00000 0.00214 0.00214 2.12913 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 1.91938 -0.00056 0.00000 -0.00058 -0.00059 1.91879 A8 1.91918 -0.00119 0.00000 -0.00421 -0.00428 1.91491 A9 1.94340 0.00305 0.00000 0.01633 0.01630 1.95970 A10 1.87998 -0.00007 0.00000 -0.00961 -0.00963 1.87035 A11 1.89097 -0.00107 0.00000 -0.00497 -0.00499 1.88598 A12 1.90960 -0.00026 0.00000 0.00219 0.00217 1.91177 A13 1.89097 -0.00107 0.00000 -0.00497 -0.00499 1.88598 A14 1.90960 -0.00026 0.00000 0.00219 0.00217 1.91177 A15 1.94340 0.00305 0.00000 0.01633 0.01630 1.95970 A16 1.87998 -0.00007 0.00000 -0.00961 -0.00963 1.87035 A17 1.91938 -0.00056 0.00000 -0.00058 -0.00059 1.91879 A18 1.91918 -0.00119 0.00000 -0.00421 -0.00428 1.91491 A19 2.01597 -0.00049 0.00000 -0.00171 -0.00171 2.01426 A20 2.17827 0.00158 0.00000 0.00703 0.00703 2.18530 A21 2.08880 -0.00109 0.00000 -0.00536 -0.00537 2.08344 A22 2.12621 -0.00025 0.00000 -0.00149 -0.00149 2.12472 A23 2.12699 0.00035 0.00000 0.00214 0.00214 2.12913 A24 2.02998 -0.00011 0.00000 -0.00065 -0.00065 2.02933 D1 -3.14141 0.00003 0.00000 0.00014 0.00014 -3.14127 D2 0.01906 0.00009 0.00000 0.00329 0.00329 0.02235 D3 -0.00331 0.00003 0.00000 0.00021 0.00021 -0.00311 D4 -3.12603 0.00010 0.00000 0.00336 0.00335 -3.12267 D5 -2.18560 0.00055 0.00000 0.01536 0.01536 -2.17024 D6 -0.11820 -0.00060 0.00000 0.00064 0.00065 -0.11754 D7 2.00135 0.00029 0.00000 0.01141 0.01139 2.01274 D8 0.97417 0.00062 0.00000 0.01843 0.01843 0.99260 D9 3.04157 -0.00053 0.00000 0.00372 0.00373 3.04530 D10 -1.12207 0.00036 0.00000 0.01448 0.01447 -1.10760 D11 -1.02865 0.00050 0.00000 0.00618 0.00616 -1.02249 D12 1.01648 -0.00033 0.00000 -0.00691 -0.00695 1.00953 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.09646 -0.00083 0.00000 -0.01309 -0.01311 -1.10957 D16 1.02865 -0.00050 0.00000 -0.00618 -0.00616 1.02249 D17 1.09646 0.00083 0.00000 0.01309 0.01311 1.10957 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01648 0.00033 0.00000 0.00691 0.00695 -1.00953 D20 1.12207 -0.00036 0.00000 -0.01448 -0.01447 1.10760 D21 -2.00135 -0.00029 0.00000 -0.01141 -0.01139 -2.01274 D22 -0.97417 -0.00062 0.00000 -0.01843 -0.01843 -0.99260 D23 2.18560 -0.00055 0.00000 -0.01536 -0.01536 2.17024 D24 -3.04157 0.00053 0.00000 -0.00372 -0.00373 -3.04530 D25 0.11820 0.00060 0.00000 -0.00064 -0.00065 0.11754 D26 -0.01906 -0.00009 0.00000 -0.00329 -0.00329 -0.02235 D27 3.12603 -0.00010 0.00000 -0.00336 -0.00335 3.12267 D28 3.14141 -0.00003 0.00000 -0.00014 -0.00014 3.14127 D29 0.00331 -0.00003 0.00000 -0.00021 -0.00021 0.00311 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 -0.224018 0.145455 2 1 0 3.011223 -1.312681 0.148680 3 1 0 3.914378 0.279236 0.408398 4 6 0 1.879408 0.452447 -0.167889 5 1 0 1.898223 1.543923 -0.159063 6 6 0 0.551266 -0.168976 -0.520069 7 1 0 0.216486 0.193709 -1.501010 8 1 0 0.661034 -1.257639 -0.597674 9 6 0 -0.551266 0.168976 0.520069 10 1 0 -0.216486 -0.193709 1.501010 11 1 0 -0.661034 1.257639 0.597674 12 6 0 -1.879408 -0.452447 0.167889 13 1 0 -1.898223 -1.543923 0.159063 14 6 0 -2.986686 0.224018 -0.145455 15 1 0 -3.011223 1.312681 -0.148680 16 1 0 -3.914378 -0.279236 -0.408398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088943 0.000000 3 H 1.087665 1.848605 0.000000 4 C 1.334861 2.120589 2.122077 0.000000 5 H 2.098356 3.081178 2.446697 1.091674 0.000000 6 C 2.525317 2.794043 3.517594 1.508031 2.208765 7 H 3.249516 3.577883 4.162638 2.146966 2.540106 8 H 2.651277 2.466468 3.736096 2.143255 3.093827 9 C 3.579369 3.876153 4.468400 2.542010 2.889930 10 H 3.478327 3.674099 4.299013 2.755996 3.201125 11 H 3.963038 4.504843 4.682680 2.772772 2.684103 12 C 4.871504 4.965747 5.844755 3.880757 4.285194 13 H 5.060106 4.914901 6.096918 4.285194 4.903978 14 C 5.997211 6.198619 6.923473 4.871504 5.060106 15 H 6.198619 6.576535 7.024407 4.965747 4.914901 16 H 6.923473 7.024407 7.891037 5.844755 6.096918 6 7 8 9 10 6 C 0.000000 7 H 1.098118 0.000000 8 H 1.096931 1.766366 0.000000 9 C 1.552957 2.162132 2.180424 0.000000 10 H 2.162132 3.057725 2.511268 1.098118 0.000000 11 H 2.180424 2.511268 3.082750 1.096931 1.766366 12 C 2.542010 2.755996 2.772772 1.508031 2.146966 13 H 2.889930 3.201125 2.684103 2.208765 2.540106 14 C 3.579369 3.478327 3.963038 2.525317 3.249516 15 H 3.876153 3.674099 4.504843 2.794043 3.577883 16 H 4.468400 4.299013 4.682680 3.517594 4.162638 11 12 13 14 15 11 H 0.000000 12 C 2.143255 0.000000 13 H 3.093827 1.091674 0.000000 14 C 2.651277 1.334861 2.098356 0.000000 15 H 2.466468 2.120589 3.081178 1.088943 0.000000 16 H 3.736096 2.122077 2.446697 1.087665 1.848605 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.986686 -0.224018 0.145455 2 1 0 3.011223 -1.312681 0.148680 3 1 0 3.914378 0.279236 0.408398 4 6 0 1.879408 0.452447 -0.167889 5 1 0 1.898223 1.543923 -0.159063 6 6 0 0.551266 -0.168976 -0.520069 7 1 0 0.216486 0.193709 -1.501010 8 1 0 0.661034 -1.257639 -0.597674 9 6 0 -0.551266 0.168976 0.520069 10 1 0 -0.216486 -0.193709 1.501010 11 1 0 -0.661034 1.257639 0.597674 12 6 0 -1.879408 -0.452447 0.167889 13 1 0 -1.898223 -1.543923 0.159063 14 6 0 -2.986686 0.224018 -0.145455 15 1 0 -3.011223 1.312681 -0.148680 16 1 0 -3.914378 -0.279236 -0.408398 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8635575 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 262144 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 211.4188902213 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 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=19752336. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611612480 A.U. after 11 cycles 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 -0.000548965 0.000960031 -0.000245155 2 1 -0.000348230 0.000287412 -0.000044735 3 1 -0.000530914 0.000032441 -0.000320303 4 6 -0.000956119 -0.001787423 -0.000346646 5 1 0.000668389 -0.000003598 0.000371680 6 6 0.001053404 0.001717869 0.002956373 7 1 0.000041380 -0.000276912 -0.000764872 8 1 -0.000188462 -0.000443028 -0.000374510 9 6 -0.001053404 -0.001717869 -0.002956373 10 1 -0.000041380 0.000276912 0.000764872 11 1 0.000188462 0.000443028 0.000374510 12 6 0.000956119 0.001787423 0.000346646 13 1 -0.000668389 0.000003598 -0.000371680 14 6 0.000548965 -0.000960031 0.000245155 15 1 0.000348230 -0.000287412 0.000044735 16 1 0.000530914 -0.000032441 0.000320303 ------------------------------------------------------------------- Cartesian Forces: Max 0.002956373 RMS 0.000924774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001975003 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=-9.79877903D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01843. Iteration 1 RMS(Cart)= 0.00874294 RMS(Int)= 0.00003333 Iteration 2 RMS(Cart)= 0.00004559 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 ClnCor: largest displacement from symmetrization is 1.07D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05756 R2 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 R3 2.52252 -0.00198 -0.00065 -0.00171 -0.00236 2.52016 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 2.07514 0.00058 -0.00044 0.00252 0.00208 2.07723 R7 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R8 2.93466 -0.00152 -0.00001 -0.00542 -0.00543 2.92924 R9 2.07514 0.00058 -0.00044 0.00252 0.00208 2.07723 R10 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R11 2.84977 -0.00185 0.00003 -0.00584 -0.00581 2.84395 R12 2.06296 0.00001 -0.00051 0.00110 0.00059 2.06356 R13 2.52252 -0.00198 -0.00065 -0.00171 -0.00236 2.52016 R14 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05756 R15 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 A1 2.02933 0.00044 0.00001 0.00268 0.00270 2.03203 A2 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12310 A3 2.12913 -0.00018 -0.00004 -0.00105 -0.00109 2.12804 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 1.91879 -0.00021 0.00001 -0.00110 -0.00109 1.91770 A8 1.91491 0.00003 0.00008 0.00122 0.00129 1.91620 A9 1.95970 0.00036 -0.00030 0.00336 0.00306 1.96276 A10 1.87035 -0.00024 0.00018 -0.00540 -0.00522 1.86513 A11 1.88598 0.00012 0.00009 0.00116 0.00125 1.88723 A12 1.91177 -0.00009 -0.00004 0.00034 0.00029 1.91207 A13 1.88598 0.00012 0.00009 0.00116 0.00125 1.88723 A14 1.91177 -0.00009 -0.00004 0.00034 0.00029 1.91207 A15 1.95970 0.00036 -0.00030 0.00336 0.00306 1.96276 A16 1.87035 -0.00024 0.00018 -0.00540 -0.00522 1.86513 A17 1.91879 -0.00021 0.00001 -0.00110 -0.00109 1.91770 A18 1.91491 0.00003 0.00008 0.00122 0.00129 1.91620 A19 2.01426 0.00077 0.00003 0.00467 0.00470 2.01896 A20 2.18530 -0.00001 -0.00013 0.00026 0.00013 2.18542 A21 2.08344 -0.00076 0.00010 -0.00487 -0.00477 2.07867 A22 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12310 A23 2.12913 -0.00018 -0.00004 -0.00105 -0.00109 2.12804 A24 2.02933 0.00044 0.00001 0.00268 0.00270 2.03203 D1 -3.14127 -0.00001 0.00000 0.00038 0.00037 -3.14090 D2 0.02235 -0.00008 -0.00006 -0.00305 -0.00311 0.01924 D3 -0.00311 -0.00010 0.00000 -0.00245 -0.00246 -0.00556 D4 -3.12267 -0.00017 -0.00006 -0.00588 -0.00594 -3.12861 D5 -2.17024 0.00035 -0.00028 0.02034 0.02006 -2.15018 D6 -0.11754 -0.00005 -0.00001 0.01384 0.01383 -0.10372 D7 2.01274 0.00010 -0.00021 0.01741 0.01721 2.02995 D8 0.99260 0.00029 -0.00034 0.01714 0.01679 1.00939 D9 3.04530 -0.00011 -0.00007 0.01063 0.01056 3.05586 D10 -1.10760 0.00004 -0.00027 0.01421 0.01394 -1.09366 D11 -1.02249 0.00005 -0.00011 0.00154 0.00142 -1.02107 D12 1.00953 -0.00022 0.00013 -0.00406 -0.00394 1.00559 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.10957 -0.00027 0.00024 -0.00560 -0.00536 -1.11493 D16 1.02249 -0.00005 0.00011 -0.00154 -0.00142 1.02107 D17 1.10957 0.00027 -0.00024 0.00560 0.00536 1.11493 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.00953 0.00022 -0.00013 0.00406 0.00394 -1.00559 D20 1.10760 -0.00004 0.00027 -0.01421 -0.01394 1.09366 D21 -2.01274 -0.00010 0.00021 -0.01741 -0.01721 -2.02995 D22 -0.99260 -0.00029 0.00034 -0.01714 -0.01679 -1.00939 D23 2.17024 -0.00035 0.00028 -0.02034 -0.02006 2.15018 D24 -3.04530 0.00011 0.00007 -0.01063 -0.01056 -3.05586 D25 0.11754 0.00005 0.00001 -0.01384 -0.01383 0.10372 D26 -0.02235 0.00008 0.00006 0.00305 0.00311 -0.01924 D27 3.12267 0.00017 0.00006 0.00588 0.00594 3.12861 D28 3.14127 0.00001 0.00000 -0.00038 -0.00037 3.14090 D29 0.00311 0.00010 0.00000 0.00245 0.00246 0.00556 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=-5.058662D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.987730 -0.223907 0.142818 2 1 0 3.013660 -1.312404 0.139450 3 1 0 3.914947 0.281393 0.401664 4 6 0 1.878208 0.450488 -0.161600 5 1 0 1.899099 1.542160 -0.145766 6 6 0 0.553898 -0.171349 -0.514322 7 1 0 0.225566 0.183401 -1.501559 8 1 0 0.662808 -1.261303 -0.587591 9 6 0 -0.553898 0.171349 0.514322 10 1 0 -0.225566 -0.183401 1.501559 11 1 0 -0.662808 1.261303 0.587591 12 6 0 -1.878208 -0.450488 0.161600 13 1 0 -1.899099 -1.542160 0.145766 14 6 0 -2.987730 0.223907 -0.142818 15 1 0 -3.013660 1.312404 -0.139450 16 1 0 -3.914947 -0.281393 -0.401664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088811 0.000000 3 H 1.087227 1.849666 0.000000 4 C 1.333611 2.118413 2.119945 0.000000 5 H 2.094610 3.077683 2.439847 1.091987 0.000000 6 C 2.521533 2.789239 3.512927 1.504955 2.209415 7 H 3.240282 3.564241 4.152516 2.144307 2.546589 8 H 2.648575 2.461241 3.732954 2.142171 3.095647 9 C 3.582928 3.881949 4.471619 2.539671 2.886526 10 H 3.488995 3.690877 4.309251 2.755680 3.194596 11 H 3.966118 4.510124 4.685150 2.770463 2.679563 12 C 4.871246 4.967269 5.844135 3.876451 4.281724 13 H 5.061511 4.918132 6.098685 4.281724 4.901462 14 C 5.999020 6.201339 6.924356 4.871246 5.061511 15 H 6.201339 6.579969 7.025765 4.967269 4.918132 16 H 6.924356 7.025765 7.891090 5.844135 6.098685 6 7 8 9 10 6 C 0.000000 7 H 1.099221 0.000000 8 H 1.097829 1.764565 0.000000 9 C 1.550085 2.161362 2.178779 0.000000 10 H 2.161362 3.058886 2.513091 1.099221 0.000000 11 H 2.178779 2.513091 3.082507 1.097829 1.764565 12 C 2.539671 2.755680 2.770463 1.504955 2.144307 13 H 2.886526 3.194596 2.679563 2.209415 2.546589 14 C 3.582928 3.488995 3.966118 2.521533 3.240282 15 H 3.881949 3.690877 4.510124 2.789239 3.564241 16 H 4.471619 4.309251 4.685150 3.512927 4.152516 11 12 13 14 15 11 H 0.000000 12 C 2.142171 0.000000 13 H 3.095647 1.091987 0.000000 14 C 2.648575 1.333611 2.094610 0.000000 15 H 2.461241 2.118413 3.077683 1.088811 0.000000 16 H 3.732954 2.119945 2.439847 1.087227 1.849666 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.987730 -0.223907 0.142818 2 1 0 3.013660 -1.312404 0.139450 3 1 0 3.914947 0.281393 0.401664 4 6 0 1.878208 0.450488 -0.161600 5 1 0 1.899099 1.542160 -0.145766 6 6 0 0.553898 -0.171349 -0.514322 7 1 0 0.225566 0.183401 -1.501559 8 1 0 0.662808 -1.261303 -0.587591 9 6 0 -0.553898 0.171349 0.514322 10 1 0 -0.225566 -0.183401 1.501559 11 1 0 -0.662808 1.261303 0.587591 12 6 0 -1.878208 -0.450488 0.161600 13 1 0 -1.899099 -1.542160 0.145766 14 6 0 -2.987730 0.223907 -0.142818 15 1 0 -3.013660 1.312404 -0.139450 16 1 0 -3.914947 -0.281393 -0.401664 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0032648 1.3411168 1.3222543 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 262144 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 211.5715545905 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 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=19752336. 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 0.000057921 -0.000121460 2 1 -0.000071391 0.000189841 0.000048712 3 1 -0.000231142 -0.000049427 -0.000102017 4 6 -0.000290847 -0.000293844 -0.000188153 5 1 0.000115300 -0.000135414 0.000178345 6 6 0.000127229 0.000549871 0.000952848 7 1 0.000045124 -0.000183684 -0.000192406 8 1 -0.000021242 0.000014010 -0.000095355 9 6 -0.000127229 -0.000549871 -0.000952848 10 1 -0.000045124 0.000183684 0.000192406 11 1 0.000021242 -0.000014010 0.000095355 12 6 0.000290847 0.000293844 0.000188153 13 1 -0.000115300 0.000135414 -0.000178345 14 6 -0.000276416 -0.000057921 0.000121460 15 1 0.000071391 -0.000189841 -0.000048712 16 1 0.000231142 0.000049427 0.000102017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952848 RMS 0.000272571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000399988 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=-4.63825827D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50040 -0.50040 Iteration 1 RMS(Cart)= 0.01124730 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 3.63D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05756 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 R2 2.05456 -0.00024 -0.00041 -0.00040 -0.00082 2.05374 R3 2.52016 -0.00016 -0.00118 0.00085 -0.00033 2.51983 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 2.07723 0.00010 0.00104 -0.00004 0.00101 2.07823 R7 2.07460 -0.00001 0.00085 -0.00038 0.00047 2.07506 R8 2.92924 -0.00040 -0.00271 -0.00029 -0.00301 2.92623 R9 2.07723 0.00010 0.00104 -0.00004 0.00101 2.07823 R10 2.07460 -0.00001 0.00085 -0.00038 0.00047 2.07506 R11 2.84395 -0.00031 -0.00291 0.00053 -0.00238 2.84157 R12 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06342 R13 2.52016 -0.00016 -0.00118 0.00085 -0.00033 2.51983 R14 2.05756 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 R15 2.05456 -0.00024 -0.00041 -0.00040 -0.00082 2.05374 A1 2.03203 0.00008 0.00135 -0.00016 0.00119 2.03322 A2 2.12310 -0.00002 -0.00081 0.00036 -0.00045 2.12265 A3 2.12804 -0.00006 -0.00055 -0.00019 -0.00074 2.12730 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 1.91770 -0.00010 -0.00055 -0.00011 -0.00066 1.91704 A8 1.91620 -0.00011 0.00065 -0.00104 -0.00040 1.91579 A9 1.96276 0.00033 0.00153 0.00215 0.00367 1.96643 A10 1.86513 -0.00006 -0.00261 -0.00136 -0.00397 1.86116 A11 1.88723 -0.00004 0.00063 -0.00017 0.00045 1.88768 A12 1.91207 -0.00003 0.00015 0.00038 0.00052 1.91259 A13 1.88723 -0.00004 0.00063 -0.00017 0.00045 1.88768 A14 1.91207 -0.00003 0.00015 0.00038 0.00052 1.91259 A15 1.96276 0.00033 0.00153 0.00215 0.00367 1.96643 A16 1.86513 -0.00006 -0.00261 -0.00136 -0.00397 1.86116 A17 1.91770 -0.00010 -0.00055 -0.00011 -0.00066 1.91704 A18 1.91620 -0.00011 0.00065 -0.00104 -0.00040 1.91579 A19 2.01896 0.00009 0.00235 -0.00060 0.00175 2.02070 A20 2.18542 0.00015 0.00006 0.00107 0.00113 2.18656 A21 2.07867 -0.00024 -0.00239 -0.00046 -0.00285 2.07582 A22 2.12310 -0.00002 -0.00081 0.00036 -0.00045 2.12265 A23 2.12804 -0.00006 -0.00055 -0.00019 -0.00074 2.12730 A24 2.03203 0.00008 0.00135 -0.00016 0.00119 2.03322 D1 -3.14090 -0.00005 0.00019 -0.00206 -0.00187 3.14041 D2 0.01924 -0.00007 -0.00155 -0.00231 -0.00387 0.01538 D3 -0.00556 -0.00002 -0.00123 0.00034 -0.00089 -0.00646 D4 -3.12861 -0.00004 -0.00297 0.00008 -0.00288 -3.13149 D5 -2.15018 0.00019 0.01004 0.01367 0.02371 -2.12647 D6 -0.10372 -0.00002 0.00692 0.01133 0.01825 -0.08546 D7 2.02995 0.00009 0.00861 0.01254 0.02116 2.05110 D8 1.00939 0.00017 0.00840 0.01342 0.02182 1.03121 D9 3.05586 -0.00003 0.00528 0.01108 0.01636 3.07222 D10 -1.09366 0.00007 0.00698 0.01229 0.01927 -1.07440 D11 -1.02107 0.00006 0.00071 0.00111 0.00182 -1.01924 D12 1.00559 -0.00006 -0.00197 -0.00040 -0.00237 1.00322 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11493 -0.00011 -0.00268 -0.00151 -0.00419 -1.11913 D16 1.02107 -0.00006 -0.00071 -0.00111 -0.00182 1.01924 D17 1.11493 0.00011 0.00268 0.00151 0.00419 1.11913 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.00559 0.00006 0.00197 0.00040 0.00237 -1.00322 D20 1.09366 -0.00007 -0.00698 -0.01229 -0.01927 1.07440 D21 -2.02995 -0.00009 -0.00861 -0.01254 -0.02116 -2.05110 D22 -1.00939 -0.00017 -0.00840 -0.01342 -0.02182 -1.03121 D23 2.15018 -0.00019 -0.01004 -0.01367 -0.02371 2.12647 D24 -3.05586 0.00003 -0.00528 -0.01108 -0.01636 -3.07222 D25 0.10372 0.00002 -0.00692 -0.01133 -0.01825 0.08546 D26 -0.01924 0.00007 0.00155 0.00231 0.00387 -0.01538 D27 3.12861 0.00004 0.00297 -0.00008 0.00288 3.13149 D28 3.14090 0.00005 -0.00019 0.00206 0.00187 -3.14041 D29 0.00556 0.00002 0.00123 -0.00034 0.00089 0.00646 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=-1.621319D-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 1 0 3.022961 -1.312552 0.127726 3 1 0 3.919362 0.283124 0.395767 4 6 0 1.879783 0.447617 -0.154852 5 1 0 1.899223 1.539065 -0.129467 6 6 0 0.557351 -0.174820 -0.508188 7 1 0 0.235899 0.170450 -1.501625 8 1 0 0.666133 -1.265486 -0.574423 9 6 0 -0.557351 0.174820 0.508188 10 1 0 -0.235899 -0.170450 1.501625 11 1 0 -0.666133 1.265486 0.574423 12 6 0 -1.879783 -0.447617 0.154852 13 1 0 -1.899223 -1.539065 0.129467 14 6 0 -2.993470 0.224470 -0.138485 15 1 0 -3.022961 1.312552 -0.127726 16 1 0 -3.919362 -0.283124 -0.395767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088535 0.000000 3 H 1.086794 1.849747 0.000000 4 C 1.333435 2.117759 2.118991 0.000000 5 H 2.092661 3.075818 2.436026 1.091916 0.000000 6 C 2.520978 2.788916 3.511405 1.503695 2.209401 7 H 3.232665 3.552717 4.144960 2.143122 2.553932 8 H 2.647348 2.459648 3.731348 2.140959 3.095803 9 C 3.592276 3.895595 4.479434 2.540406 2.881410 10 H 3.505694 3.716472 4.323754 2.757178 3.184595 11 H 3.975262 4.522746 4.692944 2.771721 2.674203 12 C 4.878387 4.978528 5.849966 3.877073 4.278858 13 H 5.066230 4.927394 6.103051 4.278858 4.895929 14 C 6.010135 6.215364 6.933695 4.878387 5.066230 15 H 6.215364 6.596181 7.037728 4.978528 4.927394 16 H 6.933695 7.037728 7.898909 5.849966 6.103051 6 7 8 9 10 6 C 0.000000 7 H 1.099754 0.000000 8 H 1.098076 1.762588 0.000000 9 C 1.548493 2.160697 2.177944 0.000000 10 H 2.160697 3.059136 2.514506 1.099754 0.000000 11 H 2.177944 2.514506 3.082304 1.098076 1.762588 12 C 2.540406 2.757178 2.771721 1.503695 2.143122 13 H 2.881410 3.184595 2.674203 2.209401 2.553932 14 C 3.592276 3.505694 3.975262 2.520978 3.232665 15 H 3.895595 3.716472 4.522746 2.788916 3.552717 16 H 4.479434 4.323754 4.692944 3.511405 4.144960 11 12 13 14 15 11 H 0.000000 12 C 2.140959 0.000000 13 H 3.095803 1.091916 0.000000 14 C 2.647348 1.333435 2.092661 0.000000 15 H 2.459648 2.117759 3.075818 1.088535 0.000000 16 H 3.731348 2.118991 2.436026 1.086794 1.849747 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.993470 -0.224470 0.138485 2 1 0 3.022961 -1.312552 0.127726 3 1 0 3.919362 0.283124 0.395767 4 6 0 1.879783 0.447617 -0.154852 5 1 0 1.899223 1.539065 -0.129467 6 6 0 0.557351 -0.174820 -0.508188 7 1 0 0.235899 0.170450 -1.501625 8 1 0 0.666133 -1.265486 -0.574423 9 6 0 -0.557351 0.174820 0.508188 10 1 0 -0.235899 -0.170450 1.501625 11 1 0 -0.666133 1.265486 0.574423 12 6 0 -1.879783 -0.447617 0.154852 13 1 0 -1.899223 -1.539065 0.129467 14 6 0 -2.993470 0.224470 -0.138485 15 1 0 -3.022961 1.312552 -0.127726 16 1 0 -3.919362 -0.283124 -0.395767 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1656677 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 262144 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 211.5520309602 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 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=19752336. 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 0.000032467 -0.000150376 -0.000069404 2 1 0.000048046 0.000001176 0.000030675 3 1 0.000037864 0.000000845 -0.000022194 4 6 0.000187501 0.000243042 0.000139024 5 1 -0.000112247 -0.000029098 0.000013911 6 6 -0.000321966 -0.000217857 -0.000245247 7 1 0.000064964 -0.000003281 0.000044923 8 1 0.000021692 0.000064565 0.000080546 9 6 0.000321966 0.000217857 0.000245247 10 1 -0.000064964 0.000003281 -0.000044923 11 1 -0.000021692 -0.000064565 -0.000080546 12 6 -0.000187501 -0.000243042 -0.000139024 13 1 0.000112247 0.000029098 -0.000013911 14 6 -0.000032467 0.000150376 0.000069404 15 1 -0.000048046 -0.000001176 -0.000030675 16 1 -0.000037864 -0.000000845 0.000022194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321966 RMS 0.000127394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000224052 RMS 0.000062745 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS 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=-6.78344456D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35996 -0.47861 0.11864 Iteration 1 RMS(Cart)= 0.00604118 RMS(Int)= 0.00001220 Iteration 2 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 ClnCor: largest displacement from symmetrization is 9.89D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R2 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R3 2.51983 0.00016 0.00016 -0.00003 0.00013 2.51996 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 2.07823 -0.00006 0.00012 -0.00003 0.00008 2.07832 R7 2.07506 -0.00007 -0.00003 0.00000 -0.00003 2.07503 R8 2.92623 0.00000 -0.00044 -0.00035 -0.00079 2.92544 R9 2.07823 -0.00006 0.00012 -0.00003 0.00008 2.07832 R10 2.07506 -0.00007 -0.00003 0.00000 -0.00003 2.07503 R11 2.84157 0.00022 -0.00017 0.00036 0.00019 2.84176 R12 2.06342 -0.00003 -0.00012 0.00008 -0.00003 2.06339 R13 2.51983 0.00016 0.00016 -0.00003 0.00013 2.51996 R14 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R15 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 A1 2.03322 -0.00005 0.00011 -0.00014 -0.00003 2.03319 A2 2.12265 0.00007 0.00003 0.00032 0.00035 2.12300 A3 2.12730 -0.00002 -0.00014 -0.00018 -0.00032 2.12698 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 1.91704 -0.00002 -0.00011 -0.00045 -0.00056 1.91648 A8 1.91579 -0.00001 -0.00030 0.00008 -0.00022 1.91557 A9 1.96643 -0.00004 0.00096 -0.00074 0.00021 1.96664 A10 1.86116 0.00002 -0.00081 0.00067 -0.00014 1.86102 A11 1.88768 0.00003 0.00001 0.00040 0.00041 1.88810 A12 1.91259 0.00002 0.00015 0.00013 0.00028 1.91287 A13 1.88768 0.00003 0.00001 0.00040 0.00041 1.88810 A14 1.91259 0.00002 0.00015 0.00013 0.00028 1.91287 A15 1.96643 -0.00004 0.00096 -0.00074 0.00021 1.96664 A16 1.86116 0.00002 -0.00081 0.00067 -0.00014 1.86102 A17 1.91704 -0.00002 -0.00011 -0.00045 -0.00056 1.91648 A18 1.91579 -0.00001 -0.00030 0.00008 -0.00022 1.91557 A19 2.02070 -0.00011 0.00007 -0.00035 -0.00028 2.02043 A20 2.18656 0.00000 0.00039 -0.00028 0.00011 2.18667 A21 2.07582 0.00011 -0.00046 0.00065 0.00019 2.07601 A22 2.12265 0.00007 0.00003 0.00032 0.00035 2.12300 A23 2.12730 -0.00002 -0.00014 -0.00018 -0.00032 2.12698 A24 2.03322 -0.00005 0.00011 -0.00014 -0.00003 2.03319 D1 3.14041 0.00000 -0.00072 0.00085 0.00014 3.14055 D2 0.01538 -0.00003 -0.00102 -0.00112 -0.00215 0.01323 D3 -0.00646 -0.00001 -0.00003 -0.00033 -0.00036 -0.00681 D4 -3.13149 -0.00003 -0.00033 -0.00231 -0.00264 -3.13413 D5 -2.12647 0.00004 0.00615 0.00599 0.01215 -2.11432 D6 -0.08546 0.00005 0.00493 0.00659 0.01152 -0.07395 D7 2.05110 0.00005 0.00557 0.00630 0.01187 2.06297 D8 1.03121 0.00002 0.00586 0.00407 0.00993 1.04114 D9 3.07222 0.00003 0.00464 0.00466 0.00930 3.08151 D10 -1.07440 0.00002 0.00528 0.00437 0.00965 -1.06475 D11 -1.01924 -0.00003 0.00049 -0.00077 -0.00028 -1.01952 D12 1.00322 0.00002 -0.00039 0.00032 -0.00007 1.00316 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -1.11913 0.00005 -0.00087 0.00109 0.00021 -1.11891 D16 1.01924 0.00003 -0.00049 0.00077 0.00028 1.01952 D17 1.11913 -0.00005 0.00087 -0.00109 -0.00021 1.11891 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.00322 -0.00002 0.00039 -0.00032 0.00007 -1.00316 D20 1.07440 -0.00002 -0.00528 -0.00437 -0.00965 1.06475 D21 -2.05110 -0.00005 -0.00557 -0.00630 -0.01187 -2.06297 D22 -1.03121 -0.00002 -0.00586 -0.00407 -0.00993 -1.04114 D23 2.12647 -0.00004 -0.00615 -0.00599 -0.01215 2.11432 D24 -3.07222 -0.00003 -0.00464 -0.00466 -0.00930 -3.08151 D25 0.08546 -0.00005 -0.00493 -0.00659 -0.01152 0.07395 D26 -0.01538 0.00003 0.00102 0.00112 0.00215 -0.01323 D27 3.13149 0.00003 0.00033 0.00231 0.00264 3.13413 D28 -3.14041 0.00000 0.00072 -0.00085 -0.00014 -3.14055 D29 0.00646 0.00001 0.00003 0.00033 0.00036 0.00681 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=-2.414575D-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 1 0 3.028369 -1.312871 0.121182 3 1 0 3.922016 0.283698 0.392749 4 6 0 1.880513 0.446224 -0.150774 5 1 0 1.897728 1.537581 -0.121032 6 6 0 0.558788 -0.177182 -0.505467 7 1 0 0.241203 0.163990 -1.501609 8 1 0 0.667563 -1.268116 -0.566857 9 6 0 -0.558788 0.177182 0.505467 10 1 0 -0.241203 -0.163990 1.501609 11 1 0 -0.667563 1.268116 0.566857 12 6 0 -1.880513 -0.446224 0.150774 13 1 0 -1.897728 -1.537581 0.121032 14 6 0 -2.996418 0.224936 -0.136507 15 1 0 -3.028368 1.312871 -0.121182 16 1 0 -3.922016 -0.283698 -0.392749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088512 0.000000 3 H 1.086785 1.849700 0.000000 4 C 1.333503 2.118006 2.118860 0.000000 5 H 2.092824 3.076052 2.435968 1.091898 0.000000 6 C 2.521201 2.789499 3.511482 1.503795 2.209290 7 H 3.228916 3.547233 4.141414 2.142837 2.556720 8 H 2.646982 2.459432 3.731011 2.140872 3.095803 9 C 3.596849 3.903284 4.483487 2.540320 2.877091 10 H 3.514173 3.730362 4.331557 2.757609 3.178573 11 H 3.979844 4.529904 4.697194 2.771857 2.669554 12 C 4.881970 4.984884 5.853263 3.877204 4.276033 13 H 5.067143 4.931219 6.104122 4.276033 4.890879 14 C 6.015897 6.223288 6.938898 4.881970 5.067143 15 H 6.223288 6.605856 7.044940 4.984884 4.931219 16 H 6.938898 7.044940 7.903657 5.853263 6.104122 6 7 8 9 10 6 C 0.000000 7 H 1.099799 0.000000 8 H 1.098061 1.762518 0.000000 9 C 1.548075 2.160674 2.177774 0.000000 10 H 2.160674 3.059346 2.514657 1.099799 0.000000 11 H 2.177774 2.514657 3.082262 1.098061 1.762518 12 C 2.540320 2.757609 2.771857 1.503795 2.142837 13 H 2.877091 3.178573 2.669554 2.209290 2.556720 14 C 3.596849 3.514173 3.979844 2.521201 3.228916 15 H 3.903284 3.730362 4.529904 2.789499 3.547233 16 H 4.483487 4.331557 4.697194 3.511482 4.141414 11 12 13 14 15 11 H 0.000000 12 C 2.140872 0.000000 13 H 3.095803 1.091898 0.000000 14 C 2.646982 1.333503 2.092824 0.000000 15 H 2.459432 2.118006 3.076052 1.088512 0.000000 16 H 3.731011 2.118860 2.435968 1.086785 1.849700 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996418 -0.224936 0.136507 2 1 0 3.028369 -1.312871 0.121182 3 1 0 3.922016 0.283698 0.392749 4 6 0 1.880513 0.446224 -0.150774 5 1 0 1.897728 1.537581 -0.121032 6 6 0 0.558788 -0.177182 -0.505467 7 1 0 0.241203 0.163990 -1.501609 8 1 0 0.667563 -1.268116 -0.566857 9 6 0 -0.558788 0.177182 0.505467 10 1 0 -0.241203 -0.163990 1.501609 11 1 0 -0.667563 1.268116 0.566857 12 6 0 -1.880513 -0.446224 0.150774 13 1 0 -1.897728 -1.537581 0.121032 14 6 0 -2.996418 0.224936 -0.136507 15 1 0 -3.028369 1.312871 -0.121182 16 1 0 -3.922016 -0.283698 -0.392749 --------------------------------------------------------------------- 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 262144 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 211.5194938141 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 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=19752336.