Entering Link 1 = C:\G09W\l1.exe PID= 4280. 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. 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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 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 27-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\pm1510\Computational lab\Bearpark_Mod3\1-5HEXADIENE_CIB_63 1g.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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.54387 -0.16975 -0.5274 H -0.64951 -1.24674 -0.60256 H -0.21005 0.19759 -1.49283 C 0.54387 0.16975 0.5274 H 0.64951 1.24674 0.60256 H 0.21005 -0.19759 1.49283 C 1.8702 -0.45418 0.16909 H 1.89026 -1.53091 0.16535 C -1.8702 0.45418 -0.16909 H -1.89026 1.53091 -0.16535 C 2.95624 0.21895 -0.14653 H 3.87296 -0.27455 -0.40775 H 2.97488 1.29341 -0.15382 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) 1.0848 estimate D2E/DX2 ! ! R2 R(1,3) 1.0856 estimate D2E/DX2 ! ! R3 R(1,4) 1.5528 estimate D2E/DX2 ! ! R4 R(1,9) 1.5089 estimate D2E/DX2 ! ! R5 R(4,5) 1.0848 estimate D2E/DX2 ! ! R6 R(4,6) 1.0856 estimate D2E/DX2 ! ! R7 R(4,7) 1.5089 estimate D2E/DX2 ! ! R8 R(7,8) 1.0769 estimate D2E/DX2 ! ! R9 R(7,11) 1.3161 estimate D2E/DX2 ! ! R10 R(9,10) 1.0769 estimate D2E/DX2 ! ! R11 R(9,14) 1.3161 estimate D2E/DX2 ! ! R12 R(11,12) 1.0734 estimate D2E/DX2 ! ! R13 R(11,13) 1.0746 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.715 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4122 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.9612 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.3445 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.9726 estimate D2E/DX2 ! ! A6 A(4,1,9) 111.3488 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4122 estimate D2E/DX2 ! ! A8 A(1,4,6) 108.3445 estimate D2E/DX2 ! ! A9 A(1,4,7) 111.3488 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.715 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.9612 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.9726 estimate D2E/DX2 ! ! A13 A(4,7,8) 115.5065 estimate D2E/DX2 ! ! A14 A(4,7,11) 124.8058 estimate D2E/DX2 ! ! A15 A(8,7,11) 119.6796 estimate D2E/DX2 ! ! A16 A(1,9,10) 115.5065 estimate D2E/DX2 ! ! A17 A(1,9,14) 124.8058 estimate D2E/DX2 ! ! A18 A(10,9,14) 119.6796 estimate D2E/DX2 ! ! A19 A(7,11,12) 121.8675 estimate D2E/DX2 ! ! A20 A(7,11,13) 121.8227 estimate D2E/DX2 ! ! A21 A(12,11,13) 116.3095 estimate D2E/DX2 ! ! A22 A(9,14,15) 121.8227 estimate D2E/DX2 ! ! A23 A(9,14,16) 121.8675 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3095 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -62.8228 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 58.2397 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 62.8228 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -58.9374 estimate D2E/DX2 ! ! D7 D(9,1,4,5) -58.2397 estimate D2E/DX2 ! ! D8 D(9,1,4,6) 58.9374 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -174.269 estimate D2E/DX2 ! ! D11 D(2,1,9,14) 6.7723 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -55.8155 estimate D2E/DX2 ! ! D13 D(3,1,9,14) 125.2258 estimate D2E/DX2 ! ! D14 D(4,1,9,10) 64.2899 estimate D2E/DX2 ! ! D15 D(4,1,9,14) -114.6688 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -64.2899 estimate D2E/DX2 ! ! D17 D(1,4,7,11) 114.6688 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 174.269 estimate D2E/DX2 ! ! D19 D(5,4,7,11) -6.7723 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 55.8155 estimate D2E/DX2 ! ! D21 D(6,4,7,11) -125.2258 estimate D2E/DX2 ! ! D22 D(4,7,11,12) -179.1082 estimate D2E/DX2 ! ! D23 D(4,7,11,13) 1.0921 estimate D2E/DX2 ! ! D24 D(8,7,11,12) -0.1899 estimate D2E/DX2 ! ! D25 D(8,7,11,13) -179.9897 estimate D2E/DX2 ! ! D26 D(1,9,14,15) -1.0921 estimate D2E/DX2 ! ! D27 D(1,9,14,16) 179.1082 estimate D2E/DX2 ! ! D28 D(10,9,14,15) 179.9897 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 0.1899 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543872 -0.169747 -0.527397 2 1 0 -0.649510 -1.246740 -0.602562 3 1 0 -0.210047 0.197590 -1.492832 4 6 0 0.543872 0.169747 0.527397 5 1 0 0.649510 1.246740 0.602562 6 1 0 0.210047 -0.197590 1.492832 7 6 0 1.870200 -0.454176 0.169086 8 1 0 1.890260 -1.530907 0.165354 9 6 0 -1.870200 0.454176 -0.169086 10 1 0 -1.890260 1.530907 -0.165354 11 6 0 2.956243 0.218950 -0.146530 12 1 0 3.872959 -0.274551 -0.407748 13 1 0 2.974881 1.293409 -0.153822 14 6 0 -2.956243 -0.218950 0.146530 15 1 0 -2.974881 -1.293409 0.153822 16 1 0 -3.872959 0.274551 0.407748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084769 0.000000 3 H 1.085560 1.752654 0.000000 4 C 1.552750 2.169655 2.156500 0.000000 5 H 2.169655 3.058957 2.496043 1.084769 0.000000 6 H 2.156500 2.496043 3.040861 1.085560 1.752654 7 C 2.528583 2.751824 2.741204 1.508911 2.138013 8 H 2.873614 2.668497 3.185682 2.199104 3.073424 9 C 1.508911 2.138013 2.138749 2.528583 2.751824 10 H 2.199104 3.073424 2.522508 2.873614 2.668497 11 C 3.542167 3.918886 3.440694 2.505221 2.634105 12 H 4.419694 4.629884 4.251031 3.486362 3.704818 13 H 3.829100 4.448588 3.624574 2.763418 2.445740 14 C 2.505221 2.634105 3.225307 3.542167 3.918886 15 H 2.763418 2.445740 3.546668 3.829100 4.448588 16 H 3.486362 3.704818 4.127354 4.419694 4.629884 6 7 8 9 10 6 H 0.000000 7 C 2.138749 0.000000 8 H 2.522508 1.076924 0.000000 9 C 2.741204 3.863943 4.265380 0.000000 10 H 3.185682 4.265380 4.876105 1.076924 0.000000 11 C 3.225307 1.316131 2.072581 4.832224 5.020974 12 H 4.127354 2.091900 2.416189 5.794124 6.044264 13 H 3.546668 2.092521 3.042209 4.917251 4.870948 14 C 3.440694 4.832224 5.020974 1.316131 2.072581 15 H 3.624574 4.917251 4.870948 2.092521 3.042209 16 H 4.251031 5.794124 6.044264 2.091900 2.416189 11 12 13 14 15 11 C 0.000000 12 H 1.073381 0.000000 13 H 1.074645 1.824698 0.000000 14 C 5.935919 6.851884 6.128268 0.000000 15 H 6.128268 6.945959 6.495070 1.074645 0.000000 16 H 6.851884 7.808059 6.945959 1.073381 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543872 -0.169747 -0.527397 2 1 0 -0.649510 -1.246740 -0.602562 3 1 0 -0.210047 0.197590 -1.492832 4 6 0 0.543872 0.169747 0.527397 5 1 0 0.649510 1.246740 0.602562 6 1 0 0.210047 -0.197590 1.492832 7 6 0 1.870200 -0.454176 0.169086 8 1 0 1.890260 -1.530907 0.165354 9 6 0 -1.870200 0.454176 -0.169086 10 1 0 -1.890260 1.530907 -0.165354 11 6 0 2.956243 0.218950 -0.146530 12 1 0 3.872959 -0.274551 -0.407748 13 1 0 2.974881 1.293409 -0.153822 14 6 0 -2.956243 -0.218950 0.146530 15 1 0 -2.974881 -1.293409 0.153822 16 1 0 -3.872959 0.274551 0.407748 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053353 1.3639171 1.3466845 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 213.0977260505 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) = -234.609546985 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 -- -0.40209 -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 0.68470 0.69644 0.70106 Alpha virt. eigenvalues -- 0.75213 0.76897 0.79560 0.84319 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88791 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 5.051629 0.369321 0.364679 0.355126 -0.038300 -0.043136 2 H 0.369321 0.594866 -0.035778 -0.038300 0.005537 -0.004714 3 H 0.364679 -0.035778 0.592129 -0.043136 -0.004714 0.006384 4 C 0.355126 -0.038300 -0.043136 5.051629 0.369321 0.364679 5 H -0.038300 0.005537 -0.004714 0.369321 0.594866 -0.035778 6 H -0.043136 -0.004714 0.006384 0.364679 -0.035778 0.592129 7 C -0.043179 -0.002162 0.000363 0.389219 -0.037343 -0.031323 8 H -0.001888 0.003953 -0.000183 -0.057386 0.005550 -0.002378 9 C 0.389219 -0.037343 -0.031323 -0.043179 -0.002162 0.000363 10 H -0.057386 0.005550 -0.002378 -0.001888 0.003953 -0.000183 11 C -0.002432 0.000078 0.002029 -0.032575 -0.007222 0.001487 12 H -0.000113 0.000005 -0.000066 0.005339 0.000047 -0.000224 13 H 0.000234 0.000025 0.000101 -0.013615 0.007242 0.000174 14 C -0.032575 -0.007222 0.001487 -0.002432 0.000078 0.002029 15 H -0.013615 0.007242 0.000174 0.000234 0.000025 0.000101 16 H 0.005339 0.000047 -0.000224 -0.000113 0.000005 -0.000066 7 8 9 10 11 12 1 C -0.043179 -0.001888 0.389219 -0.057386 -0.002432 -0.000113 2 H -0.002162 0.003953 -0.037343 0.005550 0.000078 0.000005 3 H 0.000363 -0.000183 -0.031323 -0.002378 0.002029 -0.000066 4 C 0.389219 -0.057386 -0.043179 -0.001888 -0.032575 0.005339 5 H -0.037343 0.005550 -0.002162 0.003953 -0.007222 0.000047 6 H -0.031323 -0.002378 0.000363 -0.000183 0.001487 -0.000224 7 C 4.758324 0.368938 0.004245 0.000007 0.696107 -0.024943 8 H 0.368938 0.610586 0.000007 0.000006 -0.049094 -0.008986 9 C 0.004245 0.000007 4.758324 0.368938 -0.000024 0.000002 10 H 0.000007 0.000006 0.368938 0.610586 0.000001 0.000000 11 C 0.696107 -0.049094 -0.000024 0.000001 4.993751 0.366701 12 H -0.024943 -0.008986 0.000002 0.000000 0.366701 0.570552 13 H -0.035490 0.006652 -0.000013 0.000000 0.370518 -0.045748 14 C -0.000024 0.000001 0.696107 -0.049094 -0.000002 0.000000 15 H -0.000013 0.000000 -0.035490 0.006652 0.000000 0.000000 16 H 0.000002 0.000000 -0.024943 -0.008986 0.000000 0.000000 13 14 15 16 1 C 0.000234 -0.032575 -0.013615 0.005339 2 H 0.000025 -0.007222 0.007242 0.000047 3 H 0.000101 0.001487 0.000174 -0.000224 4 C -0.013615 -0.002432 0.000234 -0.000113 5 H 0.007242 0.000078 0.000025 0.000005 6 H 0.000174 0.002029 0.000101 -0.000066 7 C -0.035490 -0.000024 -0.000013 0.000002 8 H 0.006652 0.000001 0.000000 0.000000 9 C -0.000013 0.696107 -0.035490 -0.024943 10 H 0.000000 -0.049094 0.006652 -0.008986 11 C 0.370518 -0.000002 0.000000 0.000000 12 H -0.045748 0.000000 0.000000 0.000000 13 H 0.575951 0.000000 0.000000 0.000000 14 C 0.000000 4.993751 0.370518 0.366701 15 H 0.000000 0.370518 0.575951 -0.045748 16 H 0.000000 0.366701 -0.045748 0.570552 Mulliken atomic charges: 1 1 C -0.302923 2 H 0.138894 3 H 0.150457 4 C -0.302923 5 H 0.138894 6 H 0.150457 7 C -0.042728 8 H 0.124223 9 C -0.042728 10 H 0.124223 11 C -0.339323 12 H 0.137432 13 H 0.133969 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 -0.013573 4 C -0.013573 7 C 0.081495 9 C 0.081495 11 C -0.067922 14 C -0.067922 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.1604 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= -0.2610 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3024 YY= 2.5042 ZZ= -2.2019 XY= -0.1192 XZ= -1.2060 YZ= -0.2610 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= -1014.9044 YYYY= -98.7788 ZZZZ= -86.3313 XXXY= -6.2960 XXXZ= -27.8049 YYYX= 0.9405 YYYZ= -0.2305 ZZZX= 0.1012 ZZZY= -1.1442 XXYY= -182.6308 XXZZ= -209.6560 YYZZ= -33.1645 XXYZ= 1.1649 YYXZ= -0.2582 ZZXY= -0.1614 N-N= 2.130977260505D+02 E-N=-9.683961273871D+02 KE= 2.325014291410D+02 Symmetry AG KE= 1.178149159039D+02 Symmetry AU KE= 1.146865132371D+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 -0.003641495 0.008507169 0.012489530 2 1 -0.000975800 -0.008109018 -0.001376107 3 1 0.002843530 0.002113208 -0.007754858 4 6 0.003641495 -0.008507169 -0.012489530 5 1 0.000975800 0.008109018 0.001376107 6 1 -0.002843530 -0.002113208 0.007754858 7 6 -0.019034249 0.001573981 0.007180046 8 1 0.000419687 -0.010247987 -0.000314354 9 6 0.019034249 -0.001573981 -0.007180046 10 1 -0.000419687 0.010247987 0.000314354 11 6 0.010377738 0.004742021 -0.002937847 12 1 0.008663350 -0.004420249 -0.002541604 13 1 0.000128206 0.010017884 0.000021944 14 6 -0.010377738 -0.004742021 0.002937847 15 1 -0.000128206 -0.010017884 -0.000021944 16 1 -0.008663350 0.004420249 0.002541604 ------------------------------------------------------------------- Cartesian Forces: Max 0.019034249 RMS 0.007201803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022416437 RMS 0.005336285 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=-4.27042414D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02358293 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 1.18D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R2 2.05141 0.00849 0.00000 0.02373 0.02373 2.07514 R3 2.93427 0.00011 0.00000 0.00039 0.00039 2.93466 R4 2.85143 -0.00053 0.00000 -0.00166 -0.00166 2.84977 R5 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R6 2.05141 0.00849 0.00000 0.02373 0.02373 2.07514 R7 2.85143 -0.00053 0.00000 -0.00166 -0.00166 2.84977 R8 2.03509 0.01026 0.00000 0.02787 0.02787 2.06296 R9 2.48713 0.02242 0.00000 0.03539 0.03539 2.52252 R10 2.03509 0.01026 0.00000 0.02787 0.02787 2.06296 R11 2.48713 0.02242 0.00000 0.03539 0.03539 2.52252 R12 2.02840 0.01005 0.00000 0.02699 0.02699 2.05539 R13 2.03079 0.01002 0.00000 0.02702 0.02702 2.05780 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 1.87998 -0.00007 0.00000 -0.00961 -0.00963 1.87035 A2 1.90960 -0.00026 0.00000 0.00219 0.00217 1.91177 A3 1.91918 -0.00119 0.00000 -0.00421 -0.00428 1.91491 A4 1.89097 -0.00107 0.00000 -0.00497 -0.00499 1.88598 A5 1.91938 -0.00056 0.00000 -0.00058 -0.00059 1.91879 A6 1.94340 0.00305 0.00000 0.01633 0.01630 1.95970 A7 1.90960 -0.00026 0.00000 0.00219 0.00217 1.91177 A8 1.89097 -0.00107 0.00000 -0.00497 -0.00499 1.88598 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 1.91918 -0.00119 0.00000 -0.00421 -0.00428 1.91491 A12 1.91938 -0.00056 0.00000 -0.00058 -0.00059 1.91879 A13 2.01597 -0.00049 0.00000 -0.00171 -0.00171 2.01426 A14 2.17827 0.00158 0.00000 0.00703 0.00703 2.18530 A15 2.08880 -0.00109 0.00000 -0.00536 -0.00536 2.08344 A16 2.01597 -0.00049 0.00000 -0.00171 -0.00171 2.01426 A17 2.17827 0.00158 0.00000 0.00703 0.00703 2.18530 A18 2.08880 -0.00109 0.00000 -0.00536 -0.00536 2.08344 A19 2.12699 0.00035 0.00000 0.00214 0.00214 2.12913 A20 2.12621 -0.00025 0.00000 -0.00149 -0.00149 2.12472 A21 2.02998 -0.00011 0.00000 -0.00065 -0.00065 2.02933 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09647 -0.00083 0.00000 -0.01309 -0.01311 -1.10957 D3 1.01648 -0.00033 0.00000 -0.00691 -0.00695 1.00953 D4 1.09647 0.00083 0.00000 0.01309 0.01311 1.10957 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02865 0.00050 0.00000 0.00618 0.00616 -1.02249 D7 -1.01648 0.00033 0.00000 0.00691 0.00695 -1.00953 D8 1.02865 -0.00050 0.00000 -0.00618 -0.00616 1.02249 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.04157 0.00053 0.00000 -0.00372 -0.00373 -3.04530 D11 0.11820 0.00060 0.00000 -0.00064 -0.00065 0.11754 D12 -0.97416 -0.00062 0.00000 -0.01843 -0.01843 -0.99260 D13 2.18560 -0.00055 0.00000 -0.01536 -0.01536 2.17024 D14 1.12207 -0.00036 0.00000 -0.01448 -0.01447 1.10760 D15 -2.00135 -0.00029 0.00000 -0.01141 -0.01139 -2.01274 D16 -1.12207 0.00036 0.00000 0.01448 0.01447 -1.10760 D17 2.00135 0.00029 0.00000 0.01141 0.01139 2.01274 D18 3.04157 -0.00053 0.00000 0.00372 0.00373 3.04530 D19 -0.11820 -0.00060 0.00000 0.00064 0.00065 -0.11754 D20 0.97416 0.00062 0.00000 0.01843 0.01843 0.99260 D21 -2.18560 0.00055 0.00000 0.01536 0.01536 -2.17024 D22 -3.12603 0.00010 0.00000 0.00336 0.00335 -3.12267 D23 0.01906 0.00009 0.00000 0.00329 0.00329 0.02235 D24 -0.00331 0.00003 0.00000 0.00021 0.00021 -0.00311 D25 -3.14141 0.00003 0.00000 0.00014 0.00014 -3.14127 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 0.022416 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=-2.162183D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551266 -0.168975 -0.520069 2 1 0 -0.661034 -1.257638 -0.597676 3 1 0 -0.216486 0.193711 -1.501010 4 6 0 0.551266 0.168975 0.520069 5 1 0 0.661034 1.257638 0.597676 6 1 0 0.216486 -0.193711 1.501010 7 6 0 1.879408 -0.452447 0.167889 8 1 0 1.898224 -1.543923 0.159062 9 6 0 -1.879408 0.452447 -0.167889 10 1 0 -1.898224 1.543923 -0.159062 11 6 0 2.986686 0.224019 -0.145455 12 1 0 3.914378 -0.279235 -0.408398 13 1 0 3.011224 1.312681 -0.148679 14 6 0 -2.986686 -0.224019 0.145455 15 1 0 -3.011224 -1.312681 0.148679 16 1 0 -3.914378 0.279235 0.408398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096931 0.000000 3 H 1.098118 1.766366 0.000000 4 C 1.552956 2.180424 2.162132 0.000000 5 H 2.180424 3.082750 2.511268 1.096931 0.000000 6 H 2.162132 2.511268 3.057725 1.098118 1.766366 7 C 2.542010 2.772773 2.755997 1.508031 2.143255 8 H 2.889930 2.684103 3.201126 2.208765 3.093827 9 C 1.508031 2.143255 2.146966 2.542010 2.772773 10 H 2.208765 3.093827 2.540106 2.889930 2.684103 11 C 3.579369 3.963038 3.478327 2.525317 2.651277 12 H 4.468400 4.682680 4.299014 3.517594 3.736096 13 H 3.876154 4.504843 3.674099 2.794043 2.466469 14 C 2.525317 2.651277 3.249516 3.579369 3.963038 15 H 2.794043 2.466469 3.577883 3.876154 4.504843 16 H 3.517594 3.736096 4.162638 4.468400 4.682680 6 7 8 9 10 6 H 0.000000 7 C 2.146966 0.000000 8 H 2.540106 1.091674 0.000000 9 C 2.755997 3.880757 4.285194 0.000000 10 H 3.201126 4.285194 4.903979 1.091674 0.000000 11 C 3.249516 1.334861 2.098356 4.871504 5.060106 12 H 4.162638 2.122077 2.446696 5.844755 6.096918 13 H 3.577883 2.120589 3.081178 4.965748 4.914901 14 C 3.478327 4.871504 5.060106 1.334861 2.098356 15 H 3.674099 4.965748 4.914901 2.120589 3.081178 16 H 4.299014 5.844755 6.096918 2.122077 2.446696 11 12 13 14 15 11 C 0.000000 12 H 1.087665 0.000000 13 H 1.088943 1.848605 0.000000 14 C 5.997211 6.923473 6.198619 0.000000 15 H 6.198619 7.024407 6.576535 1.088943 0.000000 16 H 6.923473 7.891037 7.024407 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 -0.551266 -0.168975 -0.520069 2 1 0 -0.661034 -1.257638 -0.597676 3 1 0 -0.216486 0.193711 -1.501010 4 6 0 0.551266 0.168975 0.520069 5 1 0 0.661034 1.257638 0.597676 6 1 0 0.216486 -0.193711 1.501010 7 6 0 1.879408 -0.452447 0.167889 8 1 0 1.898224 -1.543923 0.159062 9 6 0 -1.879408 0.452447 -0.167889 10 1 0 -1.898224 1.543923 -0.159062 11 6 0 2.986686 0.224019 -0.145455 12 1 0 3.914378 -0.279235 -0.408398 13 1 0 3.011224 1.312681 -0.148679 14 6 0 -2.986686 -0.224019 0.145455 15 1 0 -3.011224 -1.312681 0.148679 16 1 0 -3.914378 0.279235 0.408398 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8635600 1.3408388 1.3227248 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 211.4188884061 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) = -234.611612482 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 -0.001053397 0.001717865 0.002956192 2 1 0.000188460 -0.000443035 -0.000374473 3 1 -0.000041380 -0.000276916 -0.000764834 4 6 0.001053397 -0.001717865 -0.002956192 5 1 -0.000188460 0.000443035 0.000374473 6 1 0.000041380 0.000276916 0.000764834 7 6 -0.000956071 0.001787369 0.000346594 8 1 0.000668364 0.000003624 -0.000371675 9 6 0.000956071 -0.001787369 -0.000346594 10 1 -0.000668364 -0.000003624 0.000371675 11 6 -0.000548984 -0.000959999 0.000245156 12 1 -0.000530906 -0.000032443 0.000320308 13 1 -0.000348233 -0.000287424 0.000044734 14 6 0.000548984 0.000959999 -0.000245156 15 1 0.000348233 0.000287424 -0.000044734 16 1 0.000530906 0.000032443 -0.000320308 ------------------------------------------------------------------- Cartesian Forces: Max 0.002956192 RMS 0.000924739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001975006 RMS 0.000581603 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=-9.79828659D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01843. Iteration 1 RMS(Cart)= 0.00874285 RMS(Int)= 0.00003333 Iteration 2 RMS(Cart)= 0.00004559 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000279 ClnCor: largest displacement from symmetrization is 2.10D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R2 2.07514 0.00058 -0.00044 0.00252 0.00208 2.07723 R3 2.93466 -0.00152 -0.00001 -0.00542 -0.00543 2.92924 R4 2.84977 -0.00185 0.00003 -0.00584 -0.00581 2.84395 R5 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R6 2.07514 0.00058 -0.00044 0.00252 0.00208 2.07723 R7 2.84977 -0.00185 0.00003 -0.00584 -0.00581 2.84395 R8 2.06296 0.00001 -0.00051 0.00110 0.00059 2.06356 R9 2.52252 -0.00198 -0.00065 -0.00171 -0.00236 2.52016 R10 2.06296 0.00001 -0.00051 0.00110 0.00059 2.06356 R11 2.52252 -0.00198 -0.00065 -0.00171 -0.00236 2.52016 R12 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 R13 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05756 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 1.87035 -0.00024 0.00018 -0.00540 -0.00522 1.86513 A2 1.91177 -0.00009 -0.00004 0.00034 0.00029 1.91207 A3 1.91491 0.00003 0.00008 0.00122 0.00129 1.91620 A4 1.88598 0.00012 0.00009 0.00116 0.00125 1.88723 A5 1.91879 -0.00021 0.00001 -0.00110 -0.00109 1.91770 A6 1.95970 0.00036 -0.00030 0.00336 0.00306 1.96276 A7 1.91177 -0.00009 -0.00004 0.00034 0.00029 1.91207 A8 1.88598 0.00012 0.00009 0.00116 0.00125 1.88723 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 1.91491 0.00003 0.00008 0.00122 0.00129 1.91620 A12 1.91879 -0.00021 0.00001 -0.00110 -0.00109 1.91770 A13 2.01426 0.00077 0.00003 0.00467 0.00470 2.01896 A14 2.18530 -0.00001 -0.00013 0.00026 0.00013 2.18542 A15 2.08344 -0.00076 0.00010 -0.00487 -0.00477 2.07867 A16 2.01426 0.00077 0.00003 0.00467 0.00470 2.01896 A17 2.18530 -0.00001 -0.00013 0.00026 0.00013 2.18542 A18 2.08344 -0.00076 0.00010 -0.00487 -0.00477 2.07867 A19 2.12913 -0.00018 -0.00004 -0.00105 -0.00109 2.12804 A20 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12310 A21 2.02933 0.00044 0.00001 0.00268 0.00270 2.03203 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.10957 -0.00027 0.00024 -0.00560 -0.00536 -1.11493 D3 1.00953 -0.00022 0.00013 -0.00406 -0.00393 1.00559 D4 1.10957 0.00027 -0.00024 0.00560 0.00536 1.11493 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02249 0.00005 -0.00011 0.00154 0.00143 -1.02107 D7 -1.00953 0.00022 -0.00013 0.00406 0.00393 -1.00559 D8 1.02249 -0.00005 0.00011 -0.00154 -0.00143 1.02107 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.04530 0.00011 0.00007 -0.01063 -0.01056 -3.05586 D11 0.11754 0.00005 0.00001 -0.01384 -0.01383 0.10372 D12 -0.99260 -0.00029 0.00034 -0.01714 -0.01679 -1.00939 D13 2.17024 -0.00035 0.00028 -0.02034 -0.02006 2.15018 D14 1.10760 -0.00004 0.00027 -0.01421 -0.01394 1.09367 D15 -2.01274 -0.00010 0.00021 -0.01741 -0.01721 -2.02995 D16 -1.10760 0.00004 -0.00027 0.01421 0.01394 -1.09367 D17 2.01274 0.00010 -0.00021 0.01741 0.01721 2.02995 D18 3.04530 -0.00011 -0.00007 0.01063 0.01056 3.05586 D19 -0.11754 -0.00005 -0.00001 0.01384 0.01383 -0.10372 D20 0.99260 0.00029 -0.00034 0.01714 0.01679 1.00939 D21 -2.17024 0.00035 -0.00028 0.02034 0.02006 -2.15018 D22 -3.12267 -0.00017 -0.00006 -0.00588 -0.00594 -3.12861 D23 0.02235 -0.00008 -0.00006 -0.00305 -0.00311 0.01924 D24 -0.00311 -0.00010 0.00000 -0.00245 -0.00246 -0.00556 D25 -3.14127 -0.00001 0.00000 0.00038 0.00037 -3.14090 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=-5.058453D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553898 -0.171348 -0.514322 2 1 0 -0.662808 -1.261302 -0.587593 3 1 0 -0.225566 0.183404 -1.501559 4 6 0 0.553898 0.171348 0.514322 5 1 0 0.662808 1.261302 0.587593 6 1 0 0.225566 -0.183404 1.501559 7 6 0 1.878208 -0.450488 0.161599 8 1 0 1.899099 -1.542160 0.145764 9 6 0 -1.878208 0.450488 -0.161599 10 1 0 -1.899099 1.542160 -0.145764 11 6 0 2.987729 0.223907 -0.142818 12 1 0 3.914947 -0.281393 -0.401664 13 1 0 3.013660 1.312405 -0.139449 14 6 0 -2.987729 -0.223907 0.142818 15 1 0 -3.013660 -1.312405 0.139449 16 1 0 -3.914947 0.281393 0.401664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097829 0.000000 3 H 1.099221 1.764565 0.000000 4 C 1.550085 2.178779 2.161362 0.000000 5 H 2.178779 3.082507 2.513091 1.097829 0.000000 6 H 2.161362 2.513091 3.058886 1.099221 1.764565 7 C 2.539671 2.770463 2.755680 1.504955 2.142171 8 H 2.886527 2.679563 3.194596 2.209415 3.095647 9 C 1.504955 2.142171 2.144307 2.539671 2.770463 10 H 2.209415 3.095647 2.546588 2.886527 2.679563 11 C 3.582928 3.966118 3.488994 2.521533 2.648575 12 H 4.471619 4.685150 4.309251 3.512927 3.732954 13 H 3.881948 4.510123 3.690876 2.789239 2.461241 14 C 2.521533 2.648575 3.240282 3.582928 3.966118 15 H 2.789239 2.461241 3.564241 3.881948 4.510123 16 H 3.512927 3.732954 4.152516 4.471619 4.685150 6 7 8 9 10 6 H 0.000000 7 C 2.144307 0.000000 8 H 2.546588 1.091987 0.000000 9 C 2.755680 3.876451 4.281725 0.000000 10 H 3.194596 4.281725 4.901462 1.091987 0.000000 11 C 3.240282 1.333611 2.094610 4.871246 5.061511 12 H 4.152516 2.119945 2.439847 5.844135 6.098685 13 H 3.564241 2.118413 3.077683 4.967268 4.918132 14 C 3.488994 4.871246 5.061511 1.333611 2.094610 15 H 3.690876 4.967268 4.918132 2.118413 3.077683 16 H 4.309251 5.844135 6.098685 2.119945 2.439847 11 12 13 14 15 11 C 0.000000 12 H 1.087227 0.000000 13 H 1.088811 1.849666 0.000000 14 C 5.999020 6.924356 6.201339 0.000000 15 H 6.201339 7.025765 6.579969 1.088811 0.000000 16 H 6.924356 7.891090 7.025765 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 -0.553898 -0.171348 -0.514322 2 1 0 -0.662808 -1.261302 -0.587593 3 1 0 -0.225566 0.183404 -1.501559 4 6 0 0.553898 0.171348 0.514322 5 1 0 0.662808 1.261302 0.587593 6 1 0 0.225566 -0.183404 1.501559 7 6 0 1.878208 -0.450488 0.161599 8 1 0 1.899099 -1.542160 0.145764 9 6 0 -1.878208 0.450488 -0.161599 10 1 0 -1.899099 1.542160 -0.145764 11 6 0 2.987729 0.223907 -0.142818 12 1 0 3.914947 -0.281393 -0.401664 13 1 0 3.013660 1.312405 -0.139449 14 6 0 -2.987729 -0.223907 0.142818 15 1 0 -3.013660 -1.312405 0.139449 16 1 0 -3.914947 0.281393 0.401664 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0032634 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 211.5715559543 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 -0.000127247 0.000549848 0.000952833 2 1 0.000021242 0.000014011 -0.000095350 3 1 -0.000045119 -0.000183680 -0.000192403 4 6 0.000127247 -0.000549848 -0.000952833 5 1 -0.000021242 -0.000014011 0.000095350 6 1 0.000045119 0.000183680 0.000192403 7 6 -0.000290853 0.000293846 0.000188159 8 1 0.000115297 0.000135399 -0.000178347 9 6 0.000290853 -0.000293846 -0.000188159 10 1 -0.000115297 -0.000135399 0.000178347 11 6 0.000276416 -0.000057904 0.000121464 12 1 -0.000231130 0.000049422 0.000102009 13 1 -0.000071393 -0.000189845 -0.000048711 14 6 -0.000276416 0.000057904 -0.000121464 15 1 0.000071393 0.000189845 0.000048711 16 1 0.000231130 -0.000049422 -0.000102009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952833 RMS 0.000272566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000399970 RMS 0.000140714 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 1.7668D-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 0.09176 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=-4.63811205D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50041 -0.50041 Iteration 1 RMS(Cart)= 0.01124739 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 1.88D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07460 -0.00001 0.00085 -0.00038 0.00047 2.07506 R2 2.07723 0.00010 0.00104 -0.00004 0.00101 2.07823 R3 2.92924 -0.00040 -0.00271 -0.00029 -0.00301 2.92623 R4 2.84395 -0.00031 -0.00291 0.00053 -0.00238 2.84157 R5 2.07460 -0.00001 0.00085 -0.00038 0.00047 2.07506 R6 2.07723 0.00010 0.00104 -0.00004 0.00101 2.07823 R7 2.84395 -0.00031 -0.00291 0.00053 -0.00238 2.84157 R8 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06342 R9 2.52016 -0.00016 -0.00118 0.00085 -0.00033 2.51983 R10 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06342 R11 2.52016 -0.00016 -0.00118 0.00085 -0.00033 2.51983 R12 2.05456 -0.00024 -0.00041 -0.00040 -0.00082 2.05374 R13 2.05756 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 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 1.86513 -0.00006 -0.00261 -0.00136 -0.00397 1.86116 A2 1.91207 -0.00003 0.00015 0.00038 0.00052 1.91259 A3 1.91620 -0.00011 0.00065 -0.00104 -0.00040 1.91579 A4 1.88723 -0.00004 0.00063 -0.00017 0.00045 1.88768 A5 1.91770 -0.00010 -0.00055 -0.00011 -0.00066 1.91704 A6 1.96276 0.00033 0.00153 0.00215 0.00367 1.96643 A7 1.91207 -0.00003 0.00015 0.00038 0.00052 1.91259 A8 1.88723 -0.00004 0.00063 -0.00017 0.00045 1.88768 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 1.91620 -0.00011 0.00065 -0.00104 -0.00040 1.91579 A12 1.91770 -0.00010 -0.00055 -0.00011 -0.00066 1.91704 A13 2.01896 0.00009 0.00235 -0.00060 0.00175 2.02070 A14 2.18542 0.00015 0.00006 0.00107 0.00113 2.18656 A15 2.07867 -0.00024 -0.00239 -0.00046 -0.00285 2.07582 A16 2.01896 0.00009 0.00235 -0.00060 0.00175 2.02070 A17 2.18542 0.00015 0.00006 0.00107 0.00113 2.18656 A18 2.07867 -0.00024 -0.00239 -0.00046 -0.00285 2.07582 A19 2.12804 -0.00006 -0.00055 -0.00019 -0.00074 2.12730 A20 2.12310 -0.00002 -0.00081 0.00036 -0.00045 2.12265 A21 2.03203 0.00008 0.00135 -0.00016 0.00119 2.03322 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11493 -0.00011 -0.00268 -0.00151 -0.00419 -1.11913 D3 1.00559 -0.00006 -0.00197 -0.00040 -0.00237 1.00322 D4 1.11493 0.00011 0.00268 0.00151 0.00419 1.11913 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02107 0.00006 0.00071 0.00111 0.00182 -1.01924 D7 -1.00559 0.00006 0.00197 0.00040 0.00237 -1.00322 D8 1.02107 -0.00006 -0.00071 -0.00111 -0.00182 1.01924 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.05586 0.00003 -0.00528 -0.01108 -0.01636 -3.07222 D11 0.10372 0.00002 -0.00692 -0.01133 -0.01825 0.08546 D12 -1.00939 -0.00017 -0.00840 -0.01342 -0.02182 -1.03121 D13 2.15018 -0.00019 -0.01004 -0.01367 -0.02371 2.12647 D14 1.09367 -0.00007 -0.00697 -0.01229 -0.01927 1.07440 D15 -2.02995 -0.00009 -0.00861 -0.01254 -0.02116 -2.05110 D16 -1.09367 0.00007 0.00697 0.01229 0.01927 -1.07440 D17 2.02995 0.00009 0.00861 0.01254 0.02116 2.05110 D18 3.05586 -0.00003 0.00528 0.01108 0.01636 3.07222 D19 -0.10372 -0.00002 0.00692 0.01133 0.01825 -0.08546 D20 1.00939 0.00017 0.00840 0.01342 0.02182 1.03121 D21 -2.15018 0.00019 0.01004 0.01367 0.02371 -2.12647 D22 -3.12861 -0.00004 -0.00297 0.00008 -0.00288 -3.13149 D23 0.01924 -0.00007 -0.00155 -0.00231 -0.00386 0.01538 D24 -0.00556 -0.00002 -0.00123 0.00034 -0.00089 -0.00646 D25 -3.14090 -0.00005 0.00019 -0.00206 -0.00187 3.14041 D26 -0.01924 0.00007 0.00155 0.00231 0.00386 -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=-1.621317D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557351 -0.174820 -0.508189 2 1 0 -0.666133 -1.265485 -0.574424 3 1 0 -0.235899 0.170452 -1.501625 4 6 0 0.557351 0.174820 0.508189 5 1 0 0.666133 1.265485 0.574424 6 1 0 0.235899 -0.170452 1.501625 7 6 0 1.879783 -0.447617 0.154852 8 1 0 1.899223 -1.539065 0.129466 9 6 0 -1.879783 0.447617 -0.154852 10 1 0 -1.899223 1.539065 -0.129466 11 6 0 2.993470 0.224471 -0.138485 12 1 0 3.919362 -0.283123 -0.395767 13 1 0 3.022961 1.312552 -0.127725 14 6 0 -2.993470 -0.224471 0.138485 15 1 0 -3.022961 -1.312552 0.127725 16 1 0 -3.919362 0.283123 0.395767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098076 0.000000 3 H 1.099754 1.762588 0.000000 4 C 1.548493 2.177944 2.160697 0.000000 5 H 2.177944 3.082304 2.514506 1.098076 0.000000 6 H 2.160697 2.514506 3.059136 1.099754 1.762588 7 C 2.540406 2.771721 2.757178 1.503695 2.140959 8 H 2.881410 2.674203 3.184596 2.209401 3.095803 9 C 1.503695 2.140959 2.143122 2.540406 2.771721 10 H 2.209401 3.095803 2.553932 2.881410 2.674203 11 C 3.592276 3.975262 3.505694 2.520978 2.647348 12 H 4.479434 4.692944 4.323754 3.511405 3.731348 13 H 3.895595 4.522746 3.716471 2.788916 2.459648 14 C 2.520978 2.647348 3.232665 3.592276 3.975262 15 H 2.788916 2.459648 3.552717 3.895595 4.522746 16 H 3.511405 3.731348 4.144960 4.479434 4.692944 6 7 8 9 10 6 H 0.000000 7 C 2.143122 0.000000 8 H 2.553932 1.091916 0.000000 9 C 2.757178 3.877073 4.278858 0.000000 10 H 3.184596 4.278858 4.895929 1.091916 0.000000 11 C 3.232665 1.333435 2.092661 4.878387 5.066230 12 H 4.144960 2.118991 2.436025 5.849966 6.103050 13 H 3.552717 2.117759 3.075817 4.978528 4.927394 14 C 3.505694 4.878387 5.066230 1.333435 2.092661 15 H 3.716471 4.978528 4.927394 2.117759 3.075817 16 H 4.323754 5.849966 6.103050 2.118991 2.436025 11 12 13 14 15 11 C 0.000000 12 H 1.086794 0.000000 13 H 1.088535 1.849747 0.000000 14 C 6.010135 6.933695 6.215364 0.000000 15 H 6.215364 7.037728 6.596181 1.088535 0.000000 16 H 6.933695 7.898909 7.037728 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 -0.557351 -0.174820 -0.508189 2 1 0 -0.666133 -1.265485 -0.574424 3 1 0 -0.235899 0.170452 -1.501625 4 6 0 0.557351 0.174820 0.508189 5 1 0 0.666133 1.265485 0.574424 6 1 0 0.235899 -0.170452 1.501625 7 6 0 1.879783 -0.447617 0.154852 8 1 0 1.899223 -1.539065 0.129466 9 6 0 -1.879783 0.447617 -0.154852 10 1 0 -1.899223 1.539065 -0.129466 11 6 0 2.993470 0.224471 -0.138485 12 1 0 3.919362 -0.283123 -0.395767 13 1 0 3.022961 1.312552 -0.127725 14 6 0 -2.993470 -0.224471 0.138485 15 1 0 -3.022961 -1.312552 0.127725 16 1 0 -3.919362 0.283123 0.395767 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1656663 1.3376747 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 211.5520333237 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 0.000321971 -0.000217872 -0.000245242 2 1 -0.000021692 0.000064576 0.000080545 3 1 -0.000064962 -0.000003280 0.000044916 4 6 -0.000321971 0.000217872 0.000245242 5 1 0.000021692 -0.000064576 -0.000080545 6 1 0.000064962 0.000003280 -0.000044916 7 6 0.000187492 -0.000243045 -0.000139024 8 1 -0.000112249 0.000029092 -0.000013909 9 6 -0.000187492 0.000243045 0.000139024 10 1 0.000112249 -0.000029092 0.000013909 11 6 0.000032479 0.000150383 0.000069400 12 1 0.000037868 -0.000000844 0.000022193 13 1 0.000048049 -0.000001174 -0.000030674 14 6 -0.000032479 -0.000150383 -0.000069400 15 1 -0.000048049 0.000001174 0.000030674 16 1 -0.000037868 0.000000844 -0.000022193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321971 RMS 0.000127395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000224062 RMS 0.000062749 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 0.35804 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=-6.78384484D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35996 -0.47859 0.11864 Iteration 1 RMS(Cart)= 0.00604126 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 1.70D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07506 -0.00007 -0.00003 0.00000 -0.00003 2.07503 R2 2.07823 -0.00006 0.00012 -0.00003 0.00008 2.07832 R3 2.92623 0.00000 -0.00044 -0.00035 -0.00079 2.92544 R4 2.84157 0.00022 -0.00017 0.00036 0.00019 2.84176 R5 2.07506 -0.00007 -0.00003 0.00000 -0.00003 2.07503 R6 2.07823 -0.00006 0.00012 -0.00003 0.00008 2.07832 R7 2.84157 0.00022 -0.00017 0.00036 0.00019 2.84176 R8 2.06342 -0.00003 -0.00012 0.00008 -0.00003 2.06339 R9 2.51983 0.00016 0.00016 -0.00003 0.00013 2.51996 R10 2.06342 -0.00003 -0.00012 0.00008 -0.00003 2.06339 R11 2.51983 0.00016 0.00016 -0.00003 0.00013 2.51996 R12 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R13 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 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 1.86116 0.00002 -0.00081 0.00067 -0.00014 1.86102 A2 1.91259 0.00002 0.00015 0.00013 0.00028 1.91287 A3 1.91579 -0.00001 -0.00030 0.00008 -0.00022 1.91557 A4 1.88768 0.00003 0.00001 0.00040 0.00041 1.88810 A5 1.91704 -0.00002 -0.00011 -0.00045 -0.00056 1.91648 A6 1.96643 -0.00004 0.00096 -0.00074 0.00021 1.96664 A7 1.91259 0.00002 0.00015 0.00013 0.00028 1.91287 A8 1.88768 0.00003 0.00001 0.00040 0.00041 1.88810 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 1.91579 -0.00001 -0.00030 0.00008 -0.00022 1.91557 A12 1.91704 -0.00002 -0.00011 -0.00045 -0.00056 1.91648 A13 2.02070 -0.00011 0.00007 -0.00035 -0.00028 2.02043 A14 2.18656 0.00000 0.00039 -0.00028 0.00011 2.18667 A15 2.07582 0.00011 -0.00046 0.00065 0.00019 2.07601 A16 2.02070 -0.00011 0.00007 -0.00035 -0.00028 2.02043 A17 2.18656 0.00000 0.00039 -0.00028 0.00011 2.18667 A18 2.07582 0.00011 -0.00046 0.00065 0.00019 2.07601 A19 2.12730 -0.00002 -0.00014 -0.00018 -0.00032 2.12698 A20 2.12265 0.00007 0.00003 0.00032 0.00035 2.12300 A21 2.03322 -0.00005 0.00011 -0.00014 -0.00003 2.03319 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11913 0.00005 -0.00087 0.00109 0.00021 -1.11891 D3 1.00322 0.00002 -0.00039 0.00032 -0.00007 1.00316 D4 1.11913 -0.00005 0.00087 -0.00109 -0.00021 1.11891 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01924 -0.00003 0.00049 -0.00077 -0.00028 -1.01952 D7 -1.00322 -0.00002 0.00039 -0.00032 0.00007 -1.00316 D8 1.01924 0.00003 -0.00049 0.00077 0.00028 1.01952 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.07222 -0.00003 -0.00464 -0.00466 -0.00930 -3.08151 D11 0.08546 -0.00005 -0.00493 -0.00659 -0.01152 0.07395 D12 -1.03121 -0.00002 -0.00586 -0.00407 -0.00993 -1.04114 D13 2.12647 -0.00004 -0.00615 -0.00599 -0.01215 2.11432 D14 1.07440 -0.00002 -0.00528 -0.00437 -0.00965 1.06475 D15 -2.05110 -0.00005 -0.00557 -0.00630 -0.01187 -2.06297 D16 -1.07440 0.00002 0.00528 0.00437 0.00965 -1.06475 D17 2.05110 0.00005 0.00557 0.00630 0.01187 2.06297 D18 3.07222 0.00003 0.00464 0.00466 0.00930 3.08151 D19 -0.08546 0.00005 0.00493 0.00659 0.01152 -0.07395 D20 1.03121 0.00002 0.00586 0.00407 0.00993 1.04114 D21 -2.12647 0.00004 0.00615 0.00599 0.01215 -2.11432 D22 -3.13149 -0.00003 -0.00033 -0.00231 -0.00264 -3.13413 D23 0.01538 -0.00003 -0.00102 -0.00112 -0.00215 0.01323 D24 -0.00646 -0.00001 -0.00003 -0.00033 -0.00036 -0.00681 D25 3.14041 0.00000 -0.00072 0.00085 0.00014 3.14055 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=-2.414663D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558788 -0.177181 -0.505467 2 1 0 -0.667563 -1.268115 -0.566859 3 1 0 -0.241203 0.163992 -1.501608 4 6 0 0.558788 0.177181 0.505467 5 1 0 0.667563 1.268115 0.566859 6 1 0 0.241203 -0.163992 1.501608 7 6 0 1.880513 -0.446224 0.150773 8 1 0 1.897728 -1.537581 0.121030 9 6 0 -1.880513 0.446224 -0.150773 10 1 0 -1.897728 1.537581 -0.121030 11 6 0 2.996418 0.224936 -0.136506 12 1 0 3.922016 -0.283697 -0.392749 13 1 0 3.028368 1.312872 -0.121180 14 6 0 -2.996418 -0.224936 0.136506 15 1 0 -3.028368 -1.312872 0.121180 16 1 0 -3.922016 0.283697 0.392749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098061 0.000000 3 H 1.099799 1.762518 0.000000 4 C 1.548075 2.177774 2.160674 0.000000 5 H 2.177774 3.082262 2.514657 1.098061 0.000000 6 H 2.160674 2.514657 3.059346 1.099799 1.762518 7 C 2.540320 2.771857 2.757609 1.503795 2.140872 8 H 2.877091 2.669554 3.178573 2.209290 3.095803 9 C 1.503795 2.140872 2.142837 2.540320 2.771857 10 H 2.209290 3.095803 2.556720 2.877091 2.669554 11 C 3.596849 3.979844 3.514173 2.521201 2.646982 12 H 4.483487 4.697194 4.331557 3.511482 3.731011 13 H 3.903284 4.529904 3.730362 2.789499 2.459432 14 C 2.521201 2.646982 3.228916 3.596849 3.979844 15 H 2.789499 2.459432 3.547233 3.903284 4.529904 16 H 3.511482 3.731011 4.141414 4.483487 4.697194 6 7 8 9 10 6 H 0.000000 7 C 2.142837 0.000000 8 H 2.556720 1.091898 0.000000 9 C 2.757609 3.877204 4.276033 0.000000 10 H 3.178573 4.276033 4.890879 1.091898 0.000000 11 C 3.228916 1.333503 2.092824 4.881970 5.067143 12 H 4.141414 2.118860 2.435968 5.853263 6.104122 13 H 3.547233 2.118006 3.076052 4.984884 4.931218 14 C 3.514173 4.881970 5.067143 1.333503 2.092824 15 H 3.730362 4.984884 4.931218 2.118006 3.076052 16 H 4.331557 5.853263 6.104122 2.118860 2.435968 11 12 13 14 15 11 C 0.000000 12 H 1.086785 0.000000 13 H 1.088512 1.849700 0.000000 14 C 6.015897 6.938898 6.223288 0.000000 15 H 6.223288 7.044939 6.605855 1.088512 0.000000 16 H 6.938898 7.903657 7.044939 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 -0.558788 -0.177181 -0.505467 2 1 0 -0.667563 -1.268115 -0.566859 3 1 0 -0.241203 0.163992 -1.501608 4 6 0 0.558788 0.177181 0.505467 5 1 0 0.667563 1.268115 0.566859 6 1 0 0.241203 -0.163992 1.501608 7 6 0 1.880513 -0.446224 0.150773 8 1 0 1.897728 -1.537581 0.121030 9 6 0 -1.880513 0.446224 -0.150773 10 1 0 -1.897728 1.537581 -0.121030 11 6 0 2.996418 0.224936 -0.136506 12 1 0 3.922016 -0.283697 -0.392749 13 1 0 3.028368 1.312872 -0.121180 14 6 0 -2.996418 -0.224936 0.136506 15 1 0 -3.028368 -1.312872 0.121180 16 1 0 -3.922016 0.283697 0.392749 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2390042 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 211.5194948492 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 = 0.4976D-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 0.000183622 -0.000186018 -0.000221076 2 1 -0.000015311 0.000050315 0.000059165 3 1 -0.000032570 0.000013933 0.000053002 4 6 -0.000183622 0.000186018 0.000221076 5 1 0.000015311 -0.000050315 -0.000059165 6 1 0.000032570 -0.000013933 -0.000053002 7 6 0.000226836 -0.000129061 -0.000047922 8 1 -0.000081318 0.000015099 -0.000004225 9 6 -0.000226836 0.000129061 0.000047922 10 1 0.000081318 -0.000015099 0.000004225 11 6 -0.000030548 0.000046448 0.000066058 12 1 0.000042979 0.000005907 -0.000021389 13 1 0.000024966 0.000005119 -0.000021332 14 6 0.000030548 -0.000046448 -0.000066058 15 1 -0.000024966 -0.000005119 0.000021332 16 1 -0.000042979 -0.000005907 0.000021389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226836 RMS 0.000094800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000195791 RMS 0.000046249 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 0.27539 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=-3.23499178D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50982 -0.46034 -0.15871 0.10923 Iteration 1 RMS(Cart)= 0.00308992 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 3.09D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07503 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R2 2.07832 -0.00005 -0.00013 -0.00001 -0.00015 2.07817 R3 2.92544 0.00009 0.00004 0.00009 0.00013 2.92557 R4 2.84176 0.00020 0.00061 0.00013 0.00074 2.84250 R5 2.07503 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R6 2.07832 -0.00005 -0.00013 -0.00001 -0.00015 2.07817 R7 2.84176 0.00020 0.00061 0.00013 0.00074 2.84250 R8 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R9 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R10 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R11 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R12 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 R13 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R14 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R15 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 A1 1.86102 0.00003 0.00030 0.00025 0.00055 1.86157 A2 1.91287 0.00000 0.00014 -0.00003 0.00011 1.91298 A3 1.91557 -0.00001 -0.00027 0.00006 -0.00021 1.91536 A4 1.88810 0.00000 0.00010 0.00007 0.00017 1.88827 A5 1.91648 -0.00001 -0.00020 -0.00023 -0.00043 1.91605 A6 1.96664 -0.00001 -0.00004 -0.00010 -0.00014 1.96650 A7 1.91287 0.00000 0.00014 -0.00003 0.00011 1.91298 A8 1.88810 0.00000 0.00010 0.00007 0.00017 1.88827 A9 1.96664 -0.00001 -0.00004 -0.00010 -0.00014 1.96650 A10 1.86102 0.00003 0.00030 0.00025 0.00055 1.86157 A11 1.91557 -0.00001 -0.00027 0.00006 -0.00021 1.91536 A12 1.91648 -0.00001 -0.00020 -0.00023 -0.00043 1.91605 A13 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A14 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18667 A15 2.07601 0.00008 0.00048 0.00013 0.00061 2.07662 A16 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A17 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18667 A18 2.07601 0.00008 0.00048 0.00013 0.00061 2.07662 A19 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A20 2.12300 0.00002 0.00033 -0.00012 0.00022 2.12322 A21 2.03319 -0.00004 -0.00025 -0.00001 -0.00027 2.03292 A22 2.12300 0.00002 0.00033 -0.00012 0.00022 2.12322 A23 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A24 2.03319 -0.00004 -0.00025 -0.00001 -0.00027 2.03292 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11891 0.00003 0.00049 0.00032 0.00081 -1.11810 D3 1.00316 0.00002 0.00028 0.00001 0.00029 1.00345 D4 1.11891 -0.00003 -0.00049 -0.00032 -0.00081 1.11810 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01952 -0.00002 -0.00021 -0.00031 -0.00052 -1.02004 D7 -1.00316 -0.00002 -0.00028 -0.00001 -0.00029 -1.00345 D8 1.01952 0.00002 0.00021 0.00031 0.00052 1.02004 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.08151 -0.00003 -0.00440 -0.00148 -0.00588 -3.08739 D11 0.07395 -0.00002 -0.00526 -0.00058 -0.00584 0.06810 D12 -1.04114 -0.00001 -0.00431 -0.00128 -0.00559 -1.04672 D13 2.11432 0.00000 -0.00517 -0.00038 -0.00555 2.10877 D14 1.06475 -0.00002 -0.00435 -0.00142 -0.00577 1.05899 D15 -2.06297 -0.00001 -0.00522 -0.00052 -0.00573 -2.06871 D16 -1.06475 0.00002 0.00435 0.00142 0.00577 -1.05899 D17 2.06297 0.00001 0.00522 0.00052 0.00573 2.06871 D18 3.08151 0.00003 0.00440 0.00148 0.00588 3.08739 D19 -0.07395 0.00002 0.00526 0.00058 0.00584 -0.06810 D20 1.04114 0.00001 0.00431 0.00128 0.00559 1.04672 D21 -2.11432 0.00000 0.00517 0.00038 0.00555 -2.10877 D22 -3.13413 0.00002 -0.00084 0.00099 0.00015 -3.13398 D23 0.01323 -0.00001 -0.00095 0.00018 -0.00077 0.01246 D24 -0.00681 0.00001 0.00004 0.00007 0.00011 -0.00671 D25 3.14055 -0.00002 -0.00006 -0.00075 -0.00081 3.13974 D26 -0.01323 0.00001 0.00095 -0.00018 0.00077 -0.01246 D27 3.13413 -0.00002 0.00084 -0.00099 -0.00015 3.13398 D28 -3.14055 0.00002 0.00006 0.00075 0.00081 -3.13974 D29 0.00681 -0.00001 -0.00004 -0.00007 -0.00011 0.00671 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.008148 0.001800 NO RMS Displacement 0.003090 0.001200 NO Predicted change in Energy=-7.513817D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559400 -0.178579 -0.504350 2 1 0 -0.668198 -1.269576 -0.562827 3 1 0 -0.243603 0.160678 -1.501628 4 6 0 0.559400 0.178579 0.504350 5 1 0 0.668198 1.269576 0.562827 6 1 0 0.243603 -0.160678 1.501628 7 6 0 1.881123 -0.445530 0.149215 8 1 0 1.896493 -1.536804 0.116719 9 6 0 -1.881123 0.445530 -0.149215 10 1 0 -1.896493 1.536804 -0.116719 11 6 0 2.998074 0.225148 -0.135175 12 1 0 3.923401 -0.283812 -0.392010 13 1 0 3.031268 1.313008 -0.117670 14 6 0 -2.998074 -0.225148 0.135175 15 1 0 -3.031268 -1.313008 0.117670 16 1 0 -3.923401 0.283812 0.392010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097967 0.000000 3 H 1.099721 1.762741 0.000000 4 C 1.548145 2.177847 2.160806 0.000000 5 H 2.177847 3.082263 2.514560 1.097967 0.000000 6 H 2.160806 2.514560 3.059442 1.099721 1.762741 7 C 2.540582 2.772200 2.758120 1.504189 2.140992 8 H 2.874355 2.666615 3.174981 2.209212 3.095721 9 C 1.504189 2.140992 2.142810 2.540582 2.772200 10 H 2.209212 3.095721 2.558075 2.874355 2.666615 11 C 3.599293 3.982291 3.518497 2.521566 2.646953 12 H 4.485443 4.699329 4.335060 3.511947 3.731095 13 H 3.907332 4.533647 3.737376 2.789977 2.459484 14 C 2.521566 2.646953 3.227244 3.599293 3.982291 15 H 2.789977 2.459484 3.544708 3.907332 4.533647 16 H 3.511947 3.731095 4.140283 4.485443 4.699329 6 7 8 9 10 6 H 0.000000 7 C 2.142810 0.000000 8 H 2.558075 1.091866 0.000000 9 C 2.758120 3.877826 4.274430 0.000000 10 H 3.174981 4.274430 4.887567 1.091866 0.000000 11 C 3.227244 1.333517 2.093181 4.884192 5.067305 12 H 4.140283 2.118957 2.436626 5.855201 6.104228 13 H 3.544708 2.118140 3.076374 4.988496 4.932840 14 C 3.518497 4.884192 5.067305 1.333517 2.093181 15 H 3.737376 4.988496 4.932840 2.118140 3.076374 16 H 4.335060 5.855201 6.104228 2.118957 2.436626 11 12 13 14 15 11 C 0.000000 12 H 1.086846 0.000000 13 H 1.088507 1.849594 0.000000 14 C 6.019107 6.941771 6.227585 0.000000 15 H 6.227585 7.048860 6.611027 1.088507 0.000000 16 H 6.941771 7.906275 7.048860 1.086846 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 -0.559400 -0.178579 -0.504350 2 1 0 -0.668198 -1.269576 -0.562827 3 1 0 -0.243603 0.160678 -1.501628 4 6 0 0.559400 0.178579 0.504350 5 1 0 0.668198 1.269576 0.562827 6 1 0 0.243603 -0.160678 1.501628 7 6 0 1.881123 -0.445530 0.149215 8 1 0 1.896493 -1.536804 0.116719 9 6 0 -1.881123 0.445530 -0.149215 10 1 0 -1.896493 1.536804 -0.116719 11 6 0 2.998074 0.225148 -0.135175 12 1 0 3.923401 -0.283812 -0.392010 13 1 0 3.031268 1.313008 -0.117670 14 6 0 -2.998074 -0.225148 0.135175 15 1 0 -3.031268 -1.313008 0.117670 16 1 0 -3.923401 0.283812 0.392010 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706361 1.3349196 1.3145439 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 211.4886143835 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 0.000014859 -0.000015747 -0.000035913 2 1 -0.000001374 0.000004095 0.000008752 3 1 0.000008517 -0.000003551 0.000002375 4 6 -0.000014859 0.000015747 0.000035913 5 1 0.000001374 -0.000004095 -0.000008752 6 1 -0.000008517 0.000003551 -0.000002375 7 6 0.000020616 0.000005997 -0.000027304 8 1 -0.000008231 -0.000002202 0.000016258 9 6 -0.000020616 -0.000005997 0.000027304 10 1 0.000008231 0.000002202 -0.000016258 11 6 -0.000014489 -0.000014271 -0.000005774 12 1 0.000009445 0.000006616 0.000009473 13 1 0.000002819 0.000005126 0.000005246 14 6 0.000014489 0.000014271 0.000005774 15 1 -0.000002819 -0.000005126 -0.000005246 16 1 -0.000009445 -0.000006616 -0.000009473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035913 RMS 0.000013259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015206 RMS 0.000006453 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=-8.65192623D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90430 0.19929 -0.13753 0.03002 0.00392 Iteration 1 RMS(Cart)= 0.00007928 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 8.98D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R2 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R3 2.92557 0.00000 0.00003 0.00000 0.00003 2.92560 R4 2.84250 0.00001 0.00005 0.00002 0.00007 2.84258 R5 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R6 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R7 2.84250 0.00001 0.00005 0.00002 0.00007 2.84258 R8 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R9 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R10 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R11 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R12 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R13 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R14 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R15 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 A1 1.86157 0.00000 0.00009 0.00000 0.00009 1.86166 A2 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A3 1.91536 0.00000 0.00001 -0.00004 -0.00003 1.91533 A4 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A5 1.91605 0.00001 0.00001 0.00007 0.00008 1.91613 A6 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A7 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A8 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A9 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A10 1.86157 0.00000 0.00009 0.00000 0.00009 1.86166 A11 1.91536 0.00000 0.00001 -0.00004 -0.00003 1.91533 A12 1.91605 0.00001 0.00001 0.00007 0.00008 1.91613 A13 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A14 2.18667 0.00000 -0.00003 0.00002 -0.00001 2.18666 A15 2.07662 0.00001 0.00008 0.00002 0.00009 2.07671 A16 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A17 2.18667 0.00000 -0.00003 0.00002 -0.00001 2.18666 A18 2.07662 0.00001 0.00008 0.00002 0.00009 2.07671 A19 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A20 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A21 2.03292 -0.00001 -0.00003 -0.00003 -0.00006 2.03287 A22 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A23 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A24 2.03292 -0.00001 -0.00003 -0.00003 -0.00006 2.03287 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11810 0.00000 0.00011 -0.00002 0.00009 -1.11802 D3 1.00345 0.00001 0.00006 0.00006 0.00012 1.00356 D4 1.11810 0.00000 -0.00011 0.00002 -0.00009 1.11802 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02004 0.00000 -0.00005 0.00008 0.00003 -1.02001 D7 -1.00345 -0.00001 -0.00006 -0.00006 -0.00012 -1.00356 D8 1.02004 0.00000 0.00005 -0.00008 -0.00003 1.02001 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -3.08739 0.00000 0.00020 -0.00004 0.00016 -3.08723 D11 0.06810 -0.00001 0.00004 -0.00009 -0.00005 0.06806 D12 -1.04672 0.00001 0.00031 -0.00002 0.00029 -1.04643 D13 2.10877 0.00000 0.00016 -0.00007 0.00009 2.10886 D14 1.05899 0.00000 0.00026 0.00001 0.00027 1.05925 D15 -2.06871 0.00000 0.00010 -0.00004 0.00006 -2.06864 D16 -1.05899 0.00000 -0.00026 -0.00001 -0.00027 -1.05925 D17 2.06871 0.00000 -0.00010 0.00004 -0.00006 2.06864 D18 3.08739 0.00000 -0.00020 0.00004 -0.00016 3.08723 D19 -0.06810 0.00001 -0.00004 0.00009 0.00005 -0.06806 D20 1.04672 -0.00001 -0.00031 0.00002 -0.00029 1.04643 D21 -2.10877 0.00000 -0.00016 0.00007 -0.00009 -2.10886 D22 -3.13398 -0.00001 -0.00017 -0.00004 -0.00021 -3.13419 D23 0.01246 0.00000 -0.00001 0.00005 0.00004 0.01251 D24 -0.00671 0.00000 -0.00001 0.00001 0.00000 -0.00671 D25 3.13974 0.00001 0.00015 0.00010 0.00025 3.13999 D26 -0.01246 0.00000 0.00001 -0.00005 -0.00004 -0.01251 D27 3.13398 0.00001 0.00017 0.00004 0.00021 3.13419 D28 -3.13974 -0.00001 -0.00015 -0.00010 -0.00025 -3.13999 D29 0.00671 0.00000 0.00001 -0.00001 0.00000 0.00671 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=-1.589052D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.098 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0997 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5481 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5042 -DE/DX = 0.0 ! ! R5 R(4,5) 1.098 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0997 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5042 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0919 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3335 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0919 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3335 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0868 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0885 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.6601 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6058 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.7419 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.1899 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.7814 -DE/DX = 0.0 ! ! A6 A(4,1,9) 112.672 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.6058 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.1899 -DE/DX = 0.0 ! ! A9 A(1,4,7) 112.672 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.6601 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.7419 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.7814 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.7271 -DE/DX = 0.0 ! ! A14 A(4,7,11) 125.2867 -DE/DX = 0.0 ! ! A15 A(8,7,11) 118.9815 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.7271 -DE/DX = 0.0 ! ! A17 A(1,9,14) 125.2867 -DE/DX = 0.0 ! ! A18 A(10,9,14) 118.9815 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.8701 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.6516 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.4778 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.6516 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8701 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4778 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -64.0626 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 57.4933 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 64.0626 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -58.4441 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -57.4933 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 58.4441 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) -180.0 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -176.8944 -DE/DX = 0.0 ! ! D11 D(2,1,9,14) 3.9021 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -59.9729 -DE/DX = 0.0 ! ! D13 D(3,1,9,14) 120.8236 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 60.6754 -DE/DX = 0.0 ! ! D15 D(4,1,9,14) -118.5281 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -60.6754 -DE/DX = 0.0 ! ! D17 D(1,4,7,11) 118.5281 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 176.8944 -DE/DX = 0.0 ! ! D19 D(5,4,7,11) -3.9021 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 59.9729 -DE/DX = 0.0 ! ! D21 D(6,4,7,11) -120.8236 -DE/DX = 0.0 ! ! D22 D(4,7,11,12) -179.564 -DE/DX = 0.0 ! ! D23 D(4,7,11,13) 0.714 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) -0.3843 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) 179.8938 -DE/DX = 0.0 ! ! D26 D(1,9,14,15) -0.714 -DE/DX = 0.0 ! ! D27 D(1,9,14,16) 179.564 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -179.8938 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 0.3843 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559400 -0.178579 -0.504350 2 1 0 -0.668198 -1.269576 -0.562827 3 1 0 -0.243603 0.160678 -1.501628 4 6 0 0.559400 0.178579 0.504350 5 1 0 0.668198 1.269576 0.562827 6 1 0 0.243603 -0.160678 1.501628 7 6 0 1.881123 -0.445530 0.149215 8 1 0 1.896493 -1.536804 0.116719 9 6 0 -1.881123 0.445530 -0.149215 10 1 0 -1.896493 1.536804 -0.116719 11 6 0 2.998074 0.225148 -0.135175 12 1 0 3.923401 -0.283812 -0.392010 13 1 0 3.031268 1.313008 -0.117670 14 6 0 -2.998074 -0.225148 0.135175 15 1 0 -3.031268 -1.313008 0.117670 16 1 0 -3.923401 0.283812 0.392010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097967 0.000000 3 H 1.099721 1.762741 0.000000 4 C 1.548145 2.177847 2.160806 0.000000 5 H 2.177847 3.082263 2.514560 1.097967 0.000000 6 H 2.160806 2.514560 3.059442 1.099721 1.762741 7 C 2.540582 2.772200 2.758120 1.504189 2.140992 8 H 2.874355 2.666615 3.174981 2.209212 3.095721 9 C 1.504189 2.140992 2.142810 2.540582 2.772200 10 H 2.209212 3.095721 2.558075 2.874355 2.666615 11 C 3.599293 3.982291 3.518497 2.521566 2.646953 12 H 4.485443 4.699329 4.335060 3.511947 3.731095 13 H 3.907332 4.533647 3.737376 2.789977 2.459484 14 C 2.521566 2.646953 3.227244 3.599293 3.982291 15 H 2.789977 2.459484 3.544708 3.907332 4.533647 16 H 3.511947 3.731095 4.140283 4.485443 4.699329 6 7 8 9 10 6 H 0.000000 7 C 2.142810 0.000000 8 H 2.558075 1.091866 0.000000 9 C 2.758120 3.877826 4.274430 0.000000 10 H 3.174981 4.274430 4.887567 1.091866 0.000000 11 C 3.227244 1.333517 2.093181 4.884192 5.067305 12 H 4.140283 2.118957 2.436626 5.855201 6.104228 13 H 3.544708 2.118140 3.076374 4.988496 4.932840 14 C 3.518497 4.884192 5.067305 1.333517 2.093181 15 H 3.737376 4.988496 4.932840 2.118140 3.076374 16 H 4.335060 5.855201 6.104228 2.118957 2.436626 11 12 13 14 15 11 C 0.000000 12 H 1.086846 0.000000 13 H 1.088507 1.849594 0.000000 14 C 6.019107 6.941771 6.227585 0.000000 15 H 6.227585 7.048860 6.611027 1.088507 0.000000 16 H 6.941771 7.906275 7.048860 1.086846 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 -0.559400 -0.178579 -0.504350 2 1 0 -0.668198 -1.269576 -0.562827 3 1 0 -0.243603 0.160678 -1.501628 4 6 0 0.559400 0.178579 0.504350 5 1 0 0.668198 1.269576 0.562827 6 1 0 0.243603 -0.160678 1.501628 7 6 0 1.881123 -0.445530 0.149215 8 1 0 1.896493 -1.536804 0.116719 9 6 0 -1.881123 0.445530 -0.149215 10 1 0 -1.896493 1.536804 -0.116719 11 6 0 2.998074 0.225148 -0.135175 12 1 0 3.923401 -0.283812 -0.392010 13 1 0 3.031268 1.313008 -0.117670 14 6 0 -2.998074 -0.225148 0.135175 15 1 0 -3.031268 -1.313008 0.117670 16 1 0 -3.923401 0.283812 0.392010 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706361 1.3349196 1.3145439 ********************************************************************** 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 5.054573 0.367797 0.363102 0.351923 -0.038447 -0.043998 2 H 0.367797 0.597700 -0.035492 -0.038447 0.005352 -0.004591 3 H 0.363102 -0.035492 0.596267 -0.043998 -0.004591 0.006300 4 C 0.351923 -0.038447 -0.043998 5.054573 0.367797 0.363102 5 H -0.038447 0.005352 -0.004591 0.367797 0.597700 -0.035492 6 H -0.043998 -0.004591 0.006300 0.363102 -0.035492 0.596267 7 C -0.041045 -0.002063 0.000499 0.388354 -0.037936 -0.032383 8 H -0.002103 0.004040 -0.000168 -0.056889 0.005400 -0.001959 9 C 0.388354 -0.037936 -0.032383 -0.041045 -0.002063 0.000499 10 H -0.056889 0.005400 -0.001959 -0.002103 0.004040 -0.000168 11 C -0.001603 0.000082 0.001655 -0.032351 -0.006777 0.000825 12 H -0.000103 0.000005 -0.000051 0.004904 0.000054 -0.000207 13 H 0.000191 0.000020 0.000066 -0.012410 0.007090 0.000154 14 C -0.032351 -0.006777 0.000825 -0.001603 0.000082 0.001655 15 H -0.012410 0.007090 0.000154 0.000191 0.000020 0.000066 16 H 0.004904 0.000054 -0.000207 -0.000103 0.000005 -0.000051 7 8 9 10 11 12 1 C -0.041045 -0.002103 0.388354 -0.056889 -0.001603 -0.000103 2 H -0.002063 0.004040 -0.037936 0.005400 0.000082 0.000005 3 H 0.000499 -0.000168 -0.032383 -0.001959 0.001655 -0.000051 4 C 0.388354 -0.056889 -0.041045 -0.002103 -0.032351 0.004904 5 H -0.037936 0.005400 -0.002063 0.004040 -0.006777 0.000054 6 H -0.032383 -0.001959 0.000499 -0.000168 0.000825 -0.000207 7 C 4.770363 0.367102 0.003961 0.000030 0.684998 -0.024702 8 H 0.367102 0.610139 0.000030 0.000006 -0.047490 -0.008201 9 C 0.003961 0.000030 4.770363 0.367102 -0.000045 0.000002 10 H 0.000030 0.000006 0.367102 0.610139 0.000000 0.000000 11 C 0.684998 -0.047490 -0.000045 0.000000 5.007037 0.365378 12 H -0.024702 -0.008201 0.000002 0.000000 0.365378 0.568443 13 H -0.035273 0.006120 -0.000008 0.000000 0.368722 -0.043775 14 C -0.000045 0.000000 0.684998 -0.047490 -0.000001 0.000000 15 H -0.000008 0.000000 -0.035273 0.006120 0.000000 0.000000 16 H 0.000002 0.000000 -0.024702 -0.008201 0.000000 0.000000 13 14 15 16 1 C 0.000191 -0.032351 -0.012410 0.004904 2 H 0.000020 -0.006777 0.007090 0.000054 3 H 0.000066 0.000825 0.000154 -0.000207 4 C -0.012410 -0.001603 0.000191 -0.000103 5 H 0.007090 0.000082 0.000020 0.000005 6 H 0.000154 0.001655 0.000066 -0.000051 7 C -0.035273 -0.000045 -0.000008 0.000002 8 H 0.006120 0.000000 0.000000 0.000000 9 C -0.000008 0.684998 -0.035273 -0.024702 10 H 0.000000 -0.047490 0.006120 -0.008201 11 C 0.368722 -0.000001 0.000000 0.000000 12 H -0.043775 0.000000 0.000000 0.000000 13 H 0.574895 0.000000 0.000000 0.000000 14 C 0.000000 5.007037 0.368722 0.365378 15 H 0.000000 0.368722 0.574895 -0.043775 16 H 0.000000 0.365378 -0.043775 0.568443 Mulliken atomic charges: 1 1 C -0.301896 2 H 0.137767 3 H 0.149982 4 C -0.301896 5 H 0.137767 6 H 0.149982 7 C -0.041853 8 H 0.123974 9 C -0.041853 10 H 0.123974 11 C -0.340432 12 H 0.138252 13 H 0.134207 14 C -0.340432 15 H 0.134207 16 H 0.138252 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014148 4 C -0.014148 7 C 0.082121 9 C 0.082121 11 C -0.067973 14 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= -84.2134 XXXY= -8.1881 XXXZ= -27.9268 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= 2.114886143835D+02 E-N=-9.649438924491D+02 KE= 2.322230967542D+02 Symmetry AG KE= 1.176805842218D+02 Symmetry AU KE= 1.145425125324D+02 1|1|UNPC-CHWS-262|FOpt|RB3LYP|6-31G(d)|C6H10|PM1510|27-Nov-2012|0||# o pt b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,-0.559 3998068,-0.178579013,-0.5043503756|H,-0.6681981932,-1.2695760795,-0.56 28269211|H,-0.2436025782,0.1606783083,-1.5016282303|C,0.5593998068,0.1 78579013,0.5043503756|H,0.6681981932,1.2695760795,0.5628269211|H,0.243 6025782,-0.1606783083,1.5016282303|C,1.8811225513,-0.445529642,0.14921 46717|H,1.8964934877,-1.5368040838,0.1167185908|C,-1.8811225513,0.4455 29642,-0.1492146717|H,-1.8964934877,1.5368040838,-0.1167185908|C,2.998 0743541,0.2251478596,-0.1351751823|H,3.9234008705,-0.2838120081,-0.392 0100398|H,3.0312676173,1.3130079687,-0.1176702908|C,-2.9980743541,-0.2 251478596,0.1351751823|H,-3.0312676173,-1.3130079687,0.1176702908|H,-3 .9234008705,0.2838120081,0.3920100398||Version=EM64W-G09RevC.01|State= 1-AG|HF=-234.6117028|RMSD=7.758e-009|RMSF=1.326e-005|Dipole=0.,0.,0.|Q uadrupole=-0.1058628,1.8406914,-1.7348286,-0.0638067,-0.8563354,-0.077 4405|PG=CI [X(C6H10)]||@ YOU CAN WIPE THE SLATE CLEAN, BUT YOU'LL STILL HAVE TO EAT A LITTLE CHALK DUST. Job cpu time: 0 days 0 hours 1 minutes 36.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 15:49:13 2012.