Entering Link 1 = C:\G09W\l1.exe PID= 4504. 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 04-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\ajg110\3rdyearlab\Physical\Diene anti\321G for calc\diene_ anti_631G.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; --------------- diene_anti_631G --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.95624 -0.21895 0.14653 H 2.97488 -1.29341 0.15382 H 3.87296 0.27455 0.40775 C 1.8702 0.45418 -0.16909 H 1.89026 1.53091 -0.16536 C 0.54387 -0.16975 -0.5274 H 0.64951 -1.24674 -0.60256 H 0.21005 0.19759 -1.49283 C -0.54387 0.16975 0.5274 H -0.64951 1.24674 0.60256 H -0.21005 -0.19759 1.49283 C -1.8702 -0.45418 0.16909 H -1.89026 -1.53091 0.16536 C -2.95624 0.21895 -0.14653 H -3.87296 -0.27455 -0.40775 H -2.97488 1.29341 -0.15382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0848 estimate D2E/DX2 ! ! R7 R(6,8) 1.0856 estimate D2E/DX2 ! ! R8 R(6,9) 1.5528 estimate D2E/DX2 ! ! R9 R(9,10) 1.0848 estimate D2E/DX2 ! ! R10 R(9,11) 1.0856 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0734 estimate D2E/DX2 ! ! R15 R(14,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3095 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8227 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8675 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6796 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8058 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5066 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9612 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9726 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3487 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.715 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4123 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.3445 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4123 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3445 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3487 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.715 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9612 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9726 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5066 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8058 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6796 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8675 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8227 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3095 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9897 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.092 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.1898 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.1082 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -6.7722 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -125.2257 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 114.6688 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 174.269 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 55.8155 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -64.2899 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 58.2397 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -58.9375 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 62.8228 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -58.2397 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -62.8228 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 58.9375 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 64.2899 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -114.6688 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -174.269 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 6.7722 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -55.8155 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 125.2257 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 179.1082 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -1.092 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.1898 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.9897 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956243 -0.218950 0.146530 2 1 0 2.974881 -1.293409 0.153823 3 1 0 3.872959 0.274551 0.407748 4 6 0 1.870200 0.454176 -0.169086 5 1 0 1.890260 1.530907 -0.165355 6 6 0 0.543872 -0.169748 -0.527397 7 1 0 0.649510 -1.246741 -0.602561 8 1 0 0.210047 0.197588 -1.492832 9 6 0 -0.543872 0.169748 0.527397 10 1 0 -0.649510 1.246741 0.602561 11 1 0 -0.210047 -0.197588 1.492832 12 6 0 -1.870200 -0.454176 0.169086 13 1 0 -1.890260 -1.530907 0.165355 14 6 0 -2.956243 0.218950 -0.146530 15 1 0 -3.872959 -0.274551 -0.407748 16 1 0 -2.974881 1.293409 -0.153823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074645 0.000000 3 H 1.073381 1.824697 0.000000 4 C 1.316131 2.092521 2.091900 0.000000 5 H 2.072581 3.042209 2.416190 1.076924 0.000000 6 C 2.505221 2.763418 3.486362 1.508911 2.199105 7 H 2.634105 2.445740 3.704818 2.138014 3.073424 8 H 3.225307 3.546668 4.127354 2.138749 2.522509 9 C 3.542168 3.829100 4.419694 2.528583 2.873614 10 H 3.918886 4.448588 4.629885 2.751824 2.668497 11 H 3.440694 3.624574 4.251031 2.741203 3.185682 12 C 4.832224 4.917251 5.794124 3.863943 4.265380 13 H 5.020974 4.870948 6.044264 4.265380 4.876106 14 C 5.935919 6.128268 6.851884 4.832224 5.020974 15 H 6.851884 6.945959 7.808059 5.794124 6.044264 16 H 6.128268 6.495071 6.945959 4.917251 4.870948 6 7 8 9 10 6 C 0.000000 7 H 1.084769 0.000000 8 H 1.085560 1.752654 0.000000 9 C 1.552751 2.169656 2.156500 0.000000 10 H 2.169656 3.058958 2.496043 1.084769 0.000000 11 H 2.156500 2.496043 3.040860 1.085560 1.752654 12 C 2.528583 2.751824 2.741203 1.508911 2.138014 13 H 2.873614 2.668497 3.185682 2.199105 3.073424 14 C 3.542168 3.918886 3.440694 2.505221 2.634105 15 H 4.419694 4.629885 4.251031 3.486362 3.704818 16 H 3.829100 4.448588 3.624574 2.763418 2.445740 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 H 2.522509 1.076924 0.000000 14 C 3.225307 1.316131 2.072581 0.000000 15 H 4.127354 2.091900 2.416190 1.073381 0.000000 16 H 3.546668 2.092521 3.042209 1.074645 1.824697 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956243 -0.218950 0.146530 2 1 0 2.974881 -1.293409 0.153823 3 1 0 3.872959 0.274551 0.407748 4 6 0 1.870200 0.454176 -0.169086 5 1 0 1.890260 1.530907 -0.165355 6 6 0 0.543872 -0.169748 -0.527397 7 1 0 0.649510 -1.246741 -0.602561 8 1 0 0.210047 0.197588 -1.492832 9 6 0 -0.543872 0.169748 0.527397 10 1 0 -0.649510 1.246741 0.602561 11 1 0 -0.210047 -0.197588 1.492832 12 6 0 -1.870200 -0.454176 0.169086 13 1 0 -1.890260 -1.530907 0.165355 14 6 0 -2.956243 0.218950 -0.146530 15 1 0 -3.872959 -0.274551 -0.407748 16 1 0 -2.974881 1.293409 -0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053300 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 213.0977152373 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) = -234.609546961 A.U. after 13 cycles Convg = 0.2464D-08 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18343 -10.18324 -10.18230 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81017 -0.77125 -0.71179 -0.63158 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47883 -0.46004 -0.44103 Alpha occ. eigenvalues -- -0.40208 -0.40158 -0.38038 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32613 -0.26174 -0.24779 Alpha virt. eigenvalues -- 0.02333 0.03337 0.11079 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15105 0.15612 0.16311 0.19169 0.19232 Alpha virt. eigenvalues -- 0.19683 0.20900 0.24102 0.29672 0.31578 Alpha virt. eigenvalues -- 0.37757 0.38181 0.48662 0.50988 0.53037 Alpha virt. eigenvalues -- 0.53216 0.54912 0.58120 0.60414 0.60608 Alpha virt. eigenvalues -- 0.65290 0.67155 0.68470 0.69644 0.70106 Alpha virt. eigenvalues -- 0.75213 0.76897 0.79560 0.84319 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88792 0.90952 0.91332 0.94481 Alpha virt. eigenvalues -- 0.94559 0.96766 0.97902 1.00197 1.11373 Alpha virt. eigenvalues -- 1.18441 1.19749 1.31240 1.32493 1.34804 Alpha virt. eigenvalues -- 1.37441 1.47136 1.49152 1.60034 1.61919 Alpha virt. eigenvalues -- 1.68260 1.71868 1.75977 1.84561 1.91066 Alpha virt. eigenvalues -- 1.92667 1.95285 2.00604 2.00715 2.02947 Alpha virt. eigenvalues -- 2.10832 2.14557 2.21392 2.25221 2.26409 Alpha virt. eigenvalues -- 2.37023 2.38052 2.43405 2.47895 2.51597 Alpha virt. eigenvalues -- 2.61165 2.64068 2.79178 2.80635 2.87305 Alpha virt. eigenvalues -- 2.94869 4.11925 4.14381 4.19010 4.33367 Alpha virt. eigenvalues -- 4.40022 4.51780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993751 0.370518 0.366701 0.696107 -0.049094 -0.032575 2 H 0.370518 0.575951 -0.045748 -0.035490 0.006652 -0.013615 3 H 0.366701 -0.045748 0.570552 -0.024943 -0.008986 0.005339 4 C 0.696107 -0.035490 -0.024943 4.758324 0.368938 0.389218 5 H -0.049094 0.006652 -0.008986 0.368938 0.610586 -0.057386 6 C -0.032575 -0.013615 0.005339 0.389218 -0.057386 5.051629 7 H -0.007222 0.007242 0.000047 -0.037343 0.005550 0.369321 8 H 0.001487 0.000174 -0.000224 -0.031323 -0.002378 0.364679 9 C -0.002432 0.000234 -0.000113 -0.043179 -0.001888 0.355126 10 H 0.000078 0.000025 0.000005 -0.002162 0.003953 -0.038300 11 H 0.002029 0.000101 -0.000066 0.000363 -0.000183 -0.043136 12 C -0.000024 -0.000013 0.000002 0.004245 0.000007 -0.043179 13 H 0.000001 0.000000 0.000000 0.000007 0.000006 -0.001888 14 C -0.000002 0.000000 0.000000 -0.000024 0.000001 -0.002432 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000113 16 H 0.000000 0.000000 0.000000 -0.000013 0.000000 0.000234 7 8 9 10 11 12 1 C -0.007222 0.001487 -0.002432 0.000078 0.002029 -0.000024 2 H 0.007242 0.000174 0.000234 0.000025 0.000101 -0.000013 3 H 0.000047 -0.000224 -0.000113 0.000005 -0.000066 0.000002 4 C -0.037343 -0.031323 -0.043179 -0.002162 0.000363 0.004245 5 H 0.005550 -0.002378 -0.001888 0.003953 -0.000183 0.000007 6 C 0.369321 0.364679 0.355126 -0.038300 -0.043136 -0.043179 7 H 0.594866 -0.035778 -0.038300 0.005537 -0.004714 -0.002162 8 H -0.035778 0.592129 -0.043136 -0.004714 0.006384 0.000363 9 C -0.038300 -0.043136 5.051629 0.369321 0.364679 0.389218 10 H 0.005537 -0.004714 0.369321 0.594866 -0.035778 -0.037343 11 H -0.004714 0.006384 0.364679 -0.035778 0.592129 -0.031323 12 C -0.002162 0.000363 0.389218 -0.037343 -0.031323 4.758324 13 H 0.003953 -0.000183 -0.057386 0.005550 -0.002378 0.368938 14 C 0.000078 0.002029 -0.032575 -0.007222 0.001487 0.696107 15 H 0.000005 -0.000066 0.005339 0.000047 -0.000224 -0.024943 16 H 0.000025 0.000101 -0.013615 0.007242 0.000174 -0.035490 13 14 15 16 1 C 0.000001 -0.000002 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000007 -0.000024 0.000002 -0.000013 5 H 0.000006 0.000001 0.000000 0.000000 6 C -0.001888 -0.002432 -0.000113 0.000234 7 H 0.003953 0.000078 0.000005 0.000025 8 H -0.000183 0.002029 -0.000066 0.000101 9 C -0.057386 -0.032575 0.005339 -0.013615 10 H 0.005550 -0.007222 0.000047 0.007242 11 H -0.002378 0.001487 -0.000224 0.000174 12 C 0.368938 0.696107 -0.024943 -0.035490 13 H 0.610586 -0.049094 -0.008986 0.006652 14 C -0.049094 4.993751 0.366701 0.370518 15 H -0.008986 0.366701 0.570552 -0.045748 16 H 0.006652 0.370518 -0.045748 0.575951 Mulliken atomic charges: 1 1 C -0.339323 2 H 0.133969 3 H 0.137432 4 C -0.042728 5 H 0.124223 6 C -0.302923 7 H 0.138894 8 H 0.150457 9 C -0.302923 10 H 0.138894 11 H 0.150457 12 C -0.042728 13 H 0.124223 14 C -0.339323 15 H 0.137432 16 H 0.133969 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067922 4 C 0.081495 6 C -0.013573 9 C -0.013573 12 C 0.081495 14 C -0.067922 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.1604 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= -0.2611 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3024 YY= 2.5042 ZZ= -2.2019 XY= 0.1192 XZ= 1.2060 YZ= -0.2611 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.9045 YYYY= -98.7788 ZZZZ= -86.3313 XXXY= 6.2960 XXXZ= 27.8050 YYYX= -0.9405 YYYZ= -0.2305 ZZZX= -0.1013 ZZZY= -1.1442 XXYY= -182.6308 XXZZ= -209.6560 YYZZ= -33.1645 XXYZ= 1.1649 YYXZ= 0.2582 ZZXY= 0.1614 N-N= 2.130977152373D+02 E-N=-9.683961057342D+02 KE= 2.325014283190D+02 Symmetry AG KE= 1.178149151401D+02 Symmetry AU KE= 1.146865131789D+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 0.010377774 -0.004741978 0.002937932 2 1 0.000128183 -0.010017875 -0.000021965 3 1 0.008663360 0.004420261 0.002541592 4 6 -0.019034351 -0.001574227 -0.007180230 5 1 0.000419660 0.010247970 0.000314361 6 6 0.003641601 0.008507534 0.012489928 7 1 0.000975804 -0.008109040 -0.001376036 8 1 -0.002843574 0.002113283 -0.007755062 9 6 -0.003641601 -0.008507534 -0.012489928 10 1 -0.000975804 0.008109040 0.001376036 11 1 0.002843574 -0.002113283 0.007755062 12 6 0.019034351 0.001574227 0.007180230 13 1 -0.000419660 -0.010247970 -0.000314361 14 6 -0.010377774 0.004741978 -0.002937932 15 1 -0.008663360 -0.004420261 -0.002541592 16 1 -0.000128183 0.010017875 0.000021965 ------------------------------------------------------------------- Cartesian Forces: Max 0.019034351 RMS 0.007201886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022416437 RMS 0.005336300 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=-4.27046084D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02358290 RMS(Int)= 0.00008668 Iteration 2 RMS(Cart)= 0.00008921 RMS(Int)= 0.00001698 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001698 ClnCor: largest displacement from symmetrization is 2.89D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 0.01002 0.00000 0.02702 0.02702 2.05780 R2 2.02840 0.01005 0.00000 0.02699 0.02699 2.05539 R3 2.48713 0.02242 0.00000 0.03539 0.03539 2.52252 R4 2.03509 0.01026 0.00000 0.02787 0.02787 2.06296 R5 2.85143 -0.00053 0.00000 -0.00166 -0.00166 2.84977 R6 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R7 2.05141 0.00849 0.00000 0.02373 0.02373 2.07514 R8 2.93427 0.00011 0.00000 0.00039 0.00039 2.93466 R9 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R10 2.05141 0.00849 0.00000 0.02373 0.02373 2.07514 R11 2.85143 -0.00053 0.00000 -0.00166 -0.00166 2.84977 R12 2.03509 0.01026 0.00000 0.02787 0.02787 2.06296 R13 2.48713 0.02242 0.00000 0.03539 0.03539 2.52252 R14 2.02840 0.01005 0.00000 0.02699 0.02699 2.05539 R15 2.03079 0.01002 0.00000 0.02702 0.02702 2.05780 A1 2.02998 -0.00011 0.00000 -0.00065 -0.00065 2.02933 A2 2.12621 -0.00025 0.00000 -0.00149 -0.00149 2.12472 A3 2.12699 0.00035 0.00000 0.00214 0.00214 2.12913 A4 2.08880 -0.00109 0.00000 -0.00536 -0.00536 2.08344 A5 2.17827 0.00158 0.00000 0.00703 0.00703 2.18530 A6 2.01597 -0.00049 0.00000 -0.00171 -0.00171 2.01426 A7 1.91918 -0.00119 0.00000 -0.00421 -0.00428 1.91491 A8 1.91938 -0.00056 0.00000 -0.00058 -0.00059 1.91879 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 1.90960 -0.00026 0.00000 0.00219 0.00217 1.91177 A12 1.89097 -0.00107 0.00000 -0.00497 -0.00499 1.88598 A13 1.90960 -0.00026 0.00000 0.00219 0.00217 1.91177 A14 1.89097 -0.00107 0.00000 -0.00497 -0.00499 1.88598 A15 1.94340 0.00305 0.00000 0.01633 0.01630 1.95970 A16 1.87998 -0.00007 0.00000 -0.00961 -0.00963 1.87035 A17 1.91918 -0.00119 0.00000 -0.00421 -0.00428 1.91491 A18 1.91938 -0.00056 0.00000 -0.00058 -0.00059 1.91879 A19 2.01597 -0.00049 0.00000 -0.00171 -0.00171 2.01426 A20 2.17827 0.00158 0.00000 0.00703 0.00703 2.18530 A21 2.08880 -0.00109 0.00000 -0.00536 -0.00536 2.08344 A22 2.12699 0.00035 0.00000 0.00214 0.00214 2.12913 A23 2.12621 -0.00025 0.00000 -0.00149 -0.00149 2.12472 A24 2.02998 -0.00011 0.00000 -0.00065 -0.00065 2.02933 D1 -3.14141 0.00003 0.00000 0.00014 0.00014 -3.14127 D2 0.01906 0.00009 0.00000 0.00329 0.00329 0.02235 D3 -0.00331 0.00003 0.00000 0.00021 0.00021 -0.00311 D4 -3.12603 0.00010 0.00000 0.00336 0.00335 -3.12267 D5 -0.11820 -0.00060 0.00000 0.00064 0.00065 -0.11754 D6 -2.18560 0.00055 0.00000 0.01536 0.01536 -2.17024 D7 2.00135 0.00029 0.00000 0.01141 0.01139 2.01274 D8 3.04157 -0.00053 0.00000 0.00372 0.00373 3.04530 D9 0.97416 0.00062 0.00000 0.01843 0.01843 0.99260 D10 -1.12207 0.00036 0.00000 0.01448 0.01447 -1.10760 D11 1.01647 -0.00033 0.00000 -0.00691 -0.00695 1.00953 D12 -1.02865 0.00050 0.00000 0.00618 0.00616 -1.02249 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.09646 0.00083 0.00000 0.01309 0.01311 1.10957 D16 -1.01647 0.00033 0.00000 0.00691 0.00695 -1.00953 D17 -1.09646 -0.00083 0.00000 -0.01309 -0.01311 -1.10957 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02865 -0.00050 0.00000 -0.00618 -0.00616 1.02249 D20 1.12207 -0.00036 0.00000 -0.01448 -0.01447 1.10760 D21 -2.00135 -0.00029 0.00000 -0.01141 -0.01139 -2.01274 D22 -3.04157 0.00053 0.00000 -0.00372 -0.00373 -3.04530 D23 0.11820 0.00060 0.00000 -0.00064 -0.00065 0.11754 D24 -0.97416 -0.00062 0.00000 -0.01843 -0.01843 -0.99260 D25 2.18560 -0.00055 0.00000 -0.01536 -0.01536 2.17024 D26 3.12603 -0.00010 0.00000 -0.00336 -0.00335 3.12267 D27 -0.01906 -0.00009 0.00000 -0.00329 -0.00329 -0.02235 D28 0.00331 -0.00003 0.00000 -0.00021 -0.00021 0.00311 D29 3.14141 -0.00003 0.00000 -0.00014 -0.00014 3.14127 Item Value Threshold Converged? Maximum Force 0.022416 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=-2.162202D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.986686 -0.224019 0.145455 2 1 0 3.011224 -1.312681 0.148680 3 1 0 3.914378 0.279236 0.408398 4 6 0 1.879408 0.452447 -0.167890 5 1 0 1.898224 1.543923 -0.159063 6 6 0 0.551266 -0.168976 -0.520069 7 1 0 0.661034 -1.257639 -0.597675 8 1 0 0.216486 0.193709 -1.501010 9 6 0 -0.551266 0.168976 0.520069 10 1 0 -0.661034 1.257639 0.597675 11 1 0 -0.216486 -0.193709 1.501010 12 6 0 -1.879408 -0.452447 0.167890 13 1 0 -1.898224 -1.543923 0.159063 14 6 0 -2.986686 0.224019 -0.145455 15 1 0 -3.914378 -0.279236 -0.408398 16 1 0 -3.011224 1.312681 -0.148680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088943 0.000000 3 H 1.087665 1.848605 0.000000 4 C 1.334861 2.120589 2.122077 0.000000 5 H 2.098356 3.081178 2.446697 1.091674 0.000000 6 C 2.525317 2.794043 3.517594 1.508031 2.208765 7 H 2.651277 2.466468 3.736096 2.143255 3.093827 8 H 3.249515 3.577883 4.162638 2.146966 2.540106 9 C 3.579369 3.876154 4.468400 2.542011 2.889930 10 H 3.963038 4.504843 4.682680 2.772773 2.684103 11 H 3.478327 3.674099 4.299013 2.755997 3.201126 12 C 4.871504 4.965748 5.844755 3.880757 4.285194 13 H 5.060106 4.914901 6.096918 4.285194 4.903979 14 C 5.997211 6.198619 6.923473 4.871504 5.060106 15 H 6.923473 7.024407 7.891037 5.844755 6.096918 16 H 6.198619 6.576535 7.024407 4.965748 4.914901 6 7 8 9 10 6 C 0.000000 7 H 1.096931 0.000000 8 H 1.098118 1.766366 0.000000 9 C 1.552956 2.180424 2.162132 0.000000 10 H 2.180424 3.082750 2.511268 1.096931 0.000000 11 H 2.162132 2.511268 3.057726 1.098118 1.766366 12 C 2.542011 2.772773 2.755997 1.508031 2.143255 13 H 2.889930 2.684103 3.201126 2.208765 3.093827 14 C 3.579369 3.963038 3.478327 2.525317 2.651277 15 H 4.468400 4.682680 4.299013 3.517594 3.736096 16 H 3.876154 4.504843 3.674099 2.794043 2.466468 11 12 13 14 15 11 H 0.000000 12 C 2.146966 0.000000 13 H 2.540106 1.091674 0.000000 14 C 3.249515 1.334861 2.098356 0.000000 15 H 4.162638 2.122077 2.446697 1.087665 0.000000 16 H 3.577883 2.120589 3.081178 1.088943 1.848605 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.986686 -0.224019 0.145455 2 1 0 3.011224 -1.312681 0.148680 3 1 0 3.914378 0.279236 0.408398 4 6 0 1.879408 0.452447 -0.167890 5 1 0 1.898224 1.543923 -0.159063 6 6 0 0.551266 -0.168976 -0.520069 7 1 0 0.661034 -1.257639 -0.597675 8 1 0 0.216486 0.193709 -1.501010 9 6 0 -0.551266 0.168976 0.520069 10 1 0 -0.661034 1.257639 0.597675 11 1 0 -0.216486 -0.193709 1.501010 12 6 0 -1.879408 -0.452447 0.167890 13 1 0 -1.898224 -1.543923 0.159063 14 6 0 -2.986686 0.224019 -0.145455 15 1 0 -3.914378 -0.279236 -0.408398 16 1 0 -3.011224 1.312681 -0.148680 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8635587 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 211.4188866937 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) = -234.611612480 A.U. after 11 cycles Convg = 0.1952D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000548964 0.000960015 -0.000245138 2 1 -0.000348240 0.000287419 -0.000044738 3 1 -0.000530914 0.000032446 -0.000320317 4 6 -0.000956107 -0.001787418 -0.000346617 5 1 0.000668372 -0.000003606 0.000371678 6 6 0.001053411 0.001717915 0.002956283 7 1 -0.000188461 -0.000443062 -0.000374494 8 1 0.000041374 -0.000276919 -0.000764843 9 6 -0.001053411 -0.001717915 -0.002956283 10 1 0.000188461 0.000443062 0.000374494 11 1 -0.000041374 0.000276919 0.000764843 12 6 0.000956107 0.001787418 0.000346617 13 1 -0.000668372 0.000003606 -0.000371678 14 6 0.000548964 -0.000960015 0.000245138 15 1 0.000530914 -0.000032446 0.000320317 16 1 0.000348240 -0.000287419 0.000044738 ------------------------------------------------------------------- Cartesian Forces: Max 0.002956283 RMS 0.000924763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001975009 RMS 0.000581611 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.07D-03 DEPred=-2.16D-03 R= 9.55D-01 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3640D-01 Trust test= 9.55D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04089 0.05360 0.05418 0.09243 0.09253 Eigenvalues --- 0.12787 0.12804 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21839 0.21956 Eigenvalues --- 0.22001 0.22006 0.27327 0.30854 0.31460 Eigenvalues --- 0.34862 0.35331 0.35392 0.35424 0.36369 Eigenvalues --- 0.36372 0.36649 0.36699 0.36806 0.37728 Eigenvalues --- 0.62905 0.67106 RFO step: Lambda=-9.79864374D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01843. Iteration 1 RMS(Cart)= 0.00874292 RMS(Int)= 0.00003333 Iteration 2 RMS(Cart)= 0.00004559 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 ClnCor: largest displacement from symmetrization is 2.55D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05756 R2 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 R3 2.52252 -0.00198 -0.00065 -0.00171 -0.00236 2.52016 R4 2.06296 0.00001 -0.00051 0.00110 0.00059 2.06356 R5 2.84977 -0.00185 0.00003 -0.00584 -0.00581 2.84395 R6 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R7 2.07514 0.00058 -0.00044 0.00252 0.00208 2.07723 R8 2.93466 -0.00152 -0.00001 -0.00542 -0.00543 2.92924 R9 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R10 2.07514 0.00058 -0.00044 0.00252 0.00208 2.07723 R11 2.84977 -0.00185 0.00003 -0.00584 -0.00581 2.84395 R12 2.06296 0.00001 -0.00051 0.00110 0.00059 2.06356 R13 2.52252 -0.00198 -0.00065 -0.00171 -0.00236 2.52016 R14 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 R15 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05756 A1 2.02933 0.00044 0.00001 0.00268 0.00270 2.03203 A2 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12310 A3 2.12913 -0.00018 -0.00004 -0.00105 -0.00109 2.12804 A4 2.08344 -0.00076 0.00010 -0.00487 -0.00477 2.07867 A5 2.18530 -0.00001 -0.00013 0.00026 0.00013 2.18542 A6 2.01426 0.00077 0.00003 0.00467 0.00470 2.01896 A7 1.91491 0.00003 0.00008 0.00122 0.00129 1.91620 A8 1.91879 -0.00021 0.00001 -0.00110 -0.00109 1.91770 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 1.91177 -0.00009 -0.00004 0.00034 0.00029 1.91207 A12 1.88598 0.00012 0.00009 0.00116 0.00125 1.88723 A13 1.91177 -0.00009 -0.00004 0.00034 0.00029 1.91207 A14 1.88598 0.00012 0.00009 0.00116 0.00125 1.88723 A15 1.95970 0.00036 -0.00030 0.00336 0.00306 1.96276 A16 1.87035 -0.00024 0.00018 -0.00540 -0.00522 1.86513 A17 1.91491 0.00003 0.00008 0.00122 0.00129 1.91620 A18 1.91879 -0.00021 0.00001 -0.00110 -0.00109 1.91770 A19 2.01426 0.00077 0.00003 0.00467 0.00470 2.01896 A20 2.18530 -0.00001 -0.00013 0.00026 0.00013 2.18542 A21 2.08344 -0.00076 0.00010 -0.00487 -0.00477 2.07867 A22 2.12913 -0.00018 -0.00004 -0.00105 -0.00109 2.12804 A23 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12310 A24 2.02933 0.00044 0.00001 0.00268 0.00270 2.03203 D1 -3.14127 -0.00001 0.00000 0.00038 0.00037 -3.14090 D2 0.02235 -0.00008 -0.00006 -0.00305 -0.00311 0.01924 D3 -0.00311 -0.00010 0.00000 -0.00245 -0.00246 -0.00556 D4 -3.12267 -0.00017 -0.00006 -0.00588 -0.00594 -3.12861 D5 -0.11754 -0.00005 -0.00001 0.01384 0.01383 -0.10372 D6 -2.17024 0.00035 -0.00028 0.02034 0.02006 -2.15018 D7 2.01274 0.00010 -0.00021 0.01741 0.01721 2.02995 D8 3.04530 -0.00011 -0.00007 0.01063 0.01056 3.05586 D9 0.99260 0.00029 -0.00034 0.01714 0.01679 1.00939 D10 -1.10760 0.00004 -0.00027 0.01421 0.01394 -1.09366 D11 1.00953 -0.00022 0.00013 -0.00406 -0.00394 1.00559 D12 -1.02249 0.00005 -0.00011 0.00154 0.00143 -1.02107 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.10957 0.00027 -0.00024 0.00560 0.00536 1.11493 D16 -1.00953 0.00022 -0.00013 0.00406 0.00394 -1.00559 D17 -1.10957 -0.00027 0.00024 -0.00560 -0.00536 -1.11493 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02249 -0.00005 0.00011 -0.00154 -0.00143 1.02107 D20 1.10760 -0.00004 0.00027 -0.01421 -0.01394 1.09366 D21 -2.01274 -0.00010 0.00021 -0.01741 -0.01721 -2.02995 D22 -3.04530 0.00011 0.00007 -0.01063 -0.01056 -3.05586 D23 0.11754 0.00005 0.00001 -0.01384 -0.01383 0.10372 D24 -0.99260 -0.00029 0.00034 -0.01714 -0.01679 -1.00939 D25 2.17024 -0.00035 0.00028 -0.02034 -0.02006 2.15018 D26 3.12267 0.00017 0.00006 0.00588 0.00594 3.12861 D27 -0.02235 0.00008 0.00006 0.00305 0.00311 -0.01924 D28 0.00311 0.00010 0.00000 0.00245 0.00246 0.00556 D29 3.14127 0.00001 0.00000 -0.00038 -0.00037 3.14090 Item Value Threshold Converged? Maximum Force 0.001975 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.025129 0.001800 NO RMS Displacement 0.008744 0.001200 NO Predicted change in Energy=-5.058609D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.987730 -0.223907 0.142818 2 1 0 3.013660 -1.312405 0.139450 3 1 0 3.914947 0.281393 0.401664 4 6 0 1.878208 0.450488 -0.161599 5 1 0 1.899099 1.542160 -0.145765 6 6 0 0.553898 -0.171349 -0.514322 7 1 0 0.662808 -1.261303 -0.587591 8 1 0 0.225566 0.183402 -1.501559 9 6 0 -0.553898 0.171349 0.514322 10 1 0 -0.662808 1.261303 0.587591 11 1 0 -0.225566 -0.183402 1.501559 12 6 0 -1.878208 -0.450488 0.161599 13 1 0 -1.899099 -1.542160 0.145765 14 6 0 -2.987730 0.223907 -0.142818 15 1 0 -3.914947 -0.281393 -0.401664 16 1 0 -3.013660 1.312405 -0.139450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088811 0.000000 3 H 1.087227 1.849666 0.000000 4 C 1.333611 2.118413 2.119945 0.000000 5 H 2.094610 3.077683 2.439847 1.091987 0.000000 6 C 2.521533 2.789239 3.512927 1.504955 2.209415 7 H 2.648575 2.461241 3.732954 2.142171 3.095647 8 H 3.240282 3.564241 4.152516 2.144307 2.546589 9 C 3.582928 3.881949 4.471619 2.539671 2.886526 10 H 3.966118 4.510124 4.685150 2.770463 2.679563 11 H 3.488995 3.690877 4.309251 2.755680 3.194596 12 C 4.871246 4.967269 5.844135 3.876451 4.281725 13 H 5.061511 4.918132 6.098685 4.281725 4.901462 14 C 5.999020 6.201339 6.924356 4.871246 5.061511 15 H 6.924356 7.025765 7.891090 5.844135 6.098685 16 H 6.201339 6.579969 7.025765 4.967269 4.918132 6 7 8 9 10 6 C 0.000000 7 H 1.097829 0.000000 8 H 1.099221 1.764565 0.000000 9 C 1.550085 2.178779 2.161362 0.000000 10 H 2.178779 3.082507 2.513091 1.097829 0.000000 11 H 2.161362 2.513091 3.058886 1.099221 1.764565 12 C 2.539671 2.770463 2.755680 1.504955 2.142171 13 H 2.886526 2.679563 3.194596 2.209415 3.095647 14 C 3.582928 3.966118 3.488995 2.521533 2.648575 15 H 4.471619 4.685150 4.309251 3.512927 3.732954 16 H 3.881949 4.510124 3.690877 2.789239 2.461241 11 12 13 14 15 11 H 0.000000 12 C 2.144307 0.000000 13 H 2.546589 1.091987 0.000000 14 C 3.240282 1.333611 2.094610 0.000000 15 H 4.152516 2.119945 2.439847 1.087227 0.000000 16 H 3.564241 2.118413 3.077683 1.088811 1.849666 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.987730 -0.223907 0.142818 2 1 0 3.013660 -1.312405 0.139450 3 1 0 3.914947 0.281393 0.401664 4 6 0 1.878208 0.450488 -0.161599 5 1 0 1.899099 1.542160 -0.145765 6 6 0 0.553898 -0.171349 -0.514322 7 1 0 0.662808 -1.261303 -0.587591 8 1 0 0.225566 0.183402 -1.501559 9 6 0 -0.553898 0.171349 0.514322 10 1 0 -0.662808 1.261303 0.587591 11 1 0 -0.225566 -0.183402 1.501559 12 6 0 -1.878208 -0.450488 0.161599 13 1 0 -1.899099 -1.542160 0.145765 14 6 0 -2.987730 0.223907 -0.142818 15 1 0 -3.914947 -0.281393 -0.401664 16 1 0 -3.013660 1.312405 -0.139450 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0032648 1.3411168 1.3222543 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 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 211.5715549466 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 0.000276422 0.000057906 -0.000121463 2 1 -0.000071395 0.000189850 0.000048712 3 1 -0.000231138 -0.000049423 -0.000102011 4 6 -0.000290851 -0.000293854 -0.000188159 5 1 0.000115298 -0.000135402 0.000178347 6 6 0.000127243 0.000549863 0.000952839 7 1 -0.000021243 0.000014013 -0.000095354 8 1 0.000045123 -0.000183685 -0.000192404 9 6 -0.000127243 -0.000549863 -0.000952839 10 1 0.000021243 -0.000014013 0.000095354 11 1 -0.000045123 0.000183685 0.000192404 12 6 0.000290851 0.000293854 0.000188159 13 1 -0.000115298 0.000135402 -0.000178347 14 6 -0.000276422 -0.000057906 0.000121463 15 1 0.000231138 0.000049423 0.000102011 16 1 0.000071395 -0.000189850 -0.000048712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952839 RMS 0.000272570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000399973 RMS 0.000140717 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.68D-05 DEPred=-5.06D-05 R= 1.32D+00 SS= 1.41D+00 RLast= 5.89D-02 DXNew= 5.6575D-01 1.7669D-01 Trust test= 1.32D+00 RLast= 5.89D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00475 0.00648 0.01703 0.01707 Eigenvalues --- 0.03147 0.03198 0.03198 0.03221 0.04059 Eigenvalues --- 0.04059 0.04986 0.05405 0.09176 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=-4.63819978D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50040 -0.50040 Iteration 1 RMS(Cart)= 0.01124729 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 2.75D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05756 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 R2 2.05456 -0.00024 -0.00041 -0.00040 -0.00082 2.05374 R3 2.52016 -0.00016 -0.00118 0.00085 -0.00033 2.51983 R4 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06342 R5 2.84395 -0.00031 -0.00291 0.00053 -0.00238 2.84157 R6 2.07460 -0.00001 0.00085 -0.00038 0.00047 2.07506 R7 2.07723 0.00010 0.00104 -0.00004 0.00101 2.07823 R8 2.92924 -0.00040 -0.00271 -0.00029 -0.00301 2.92623 R9 2.07460 -0.00001 0.00085 -0.00038 0.00047 2.07506 R10 2.07723 0.00010 0.00104 -0.00004 0.00101 2.07823 R11 2.84395 -0.00031 -0.00291 0.00053 -0.00238 2.84157 R12 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06342 R13 2.52016 -0.00016 -0.00118 0.00085 -0.00033 2.51983 R14 2.05456 -0.00024 -0.00041 -0.00040 -0.00082 2.05374 R15 2.05756 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 A1 2.03203 0.00008 0.00135 -0.00016 0.00119 2.03322 A2 2.12310 -0.00002 -0.00081 0.00036 -0.00045 2.12265 A3 2.12804 -0.00006 -0.00055 -0.00019 -0.00074 2.12730 A4 2.07867 -0.00024 -0.00239 -0.00046 -0.00285 2.07582 A5 2.18542 0.00015 0.00006 0.00107 0.00113 2.18656 A6 2.01896 0.00009 0.00235 -0.00060 0.00175 2.02070 A7 1.91620 -0.00011 0.00065 -0.00104 -0.00040 1.91579 A8 1.91770 -0.00010 -0.00055 -0.00011 -0.00066 1.91704 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 1.91207 -0.00003 0.00015 0.00038 0.00052 1.91259 A12 1.88723 -0.00004 0.00063 -0.00017 0.00045 1.88768 A13 1.91207 -0.00003 0.00015 0.00038 0.00052 1.91259 A14 1.88723 -0.00004 0.00063 -0.00017 0.00045 1.88768 A15 1.96276 0.00033 0.00153 0.00215 0.00367 1.96643 A16 1.86513 -0.00006 -0.00261 -0.00136 -0.00397 1.86116 A17 1.91620 -0.00011 0.00065 -0.00104 -0.00040 1.91579 A18 1.91770 -0.00010 -0.00055 -0.00011 -0.00066 1.91704 A19 2.01896 0.00009 0.00235 -0.00060 0.00175 2.02070 A20 2.18542 0.00015 0.00006 0.00107 0.00113 2.18656 A21 2.07867 -0.00024 -0.00239 -0.00046 -0.00285 2.07582 A22 2.12804 -0.00006 -0.00055 -0.00019 -0.00074 2.12730 A23 2.12310 -0.00002 -0.00081 0.00036 -0.00045 2.12265 A24 2.03203 0.00008 0.00135 -0.00016 0.00119 2.03322 D1 -3.14090 -0.00005 0.00019 -0.00206 -0.00187 3.14041 D2 0.01924 -0.00007 -0.00155 -0.00231 -0.00387 0.01538 D3 -0.00556 -0.00002 -0.00123 0.00034 -0.00089 -0.00646 D4 -3.12861 -0.00004 -0.00297 0.00009 -0.00288 -3.13149 D5 -0.10372 -0.00002 0.00692 0.01133 0.01825 -0.08546 D6 -2.15018 0.00019 0.01004 0.01367 0.02371 -2.12647 D7 2.02995 0.00009 0.00861 0.01254 0.02116 2.05110 D8 3.05586 -0.00003 0.00528 0.01108 0.01636 3.07222 D9 1.00939 0.00017 0.00840 0.01342 0.02182 1.03121 D10 -1.09366 0.00007 0.00697 0.01229 0.01927 -1.07440 D11 1.00559 -0.00006 -0.00197 -0.00040 -0.00237 1.00322 D12 -1.02107 0.00006 0.00071 0.00111 0.00182 -1.01924 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.11493 0.00011 0.00268 0.00151 0.00419 1.11913 D16 -1.00559 0.00006 0.00197 0.00040 0.00237 -1.00322 D17 -1.11493 -0.00011 -0.00268 -0.00151 -0.00419 -1.11913 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02107 -0.00006 -0.00071 -0.00111 -0.00182 1.01924 D20 1.09366 -0.00007 -0.00697 -0.01229 -0.01927 1.07440 D21 -2.02995 -0.00009 -0.00861 -0.01254 -0.02116 -2.05110 D22 -3.05586 0.00003 -0.00528 -0.01108 -0.01636 -3.07222 D23 0.10372 0.00002 -0.00692 -0.01133 -0.01825 0.08546 D24 -1.00939 -0.00017 -0.00840 -0.01342 -0.02182 -1.03121 D25 2.15018 -0.00019 -0.01004 -0.01367 -0.02371 2.12647 D26 3.12861 0.00004 0.00297 -0.00009 0.00288 3.13149 D27 -0.01924 0.00007 0.00155 0.00231 0.00387 -0.01538 D28 0.00556 0.00002 0.00123 -0.00034 0.00089 0.00646 D29 3.14090 0.00005 -0.00019 0.00206 0.00187 -3.14041 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.030799 0.001800 NO RMS Displacement 0.011240 0.001200 NO Predicted change in Energy=-1.621315D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.993470 -0.224471 0.138485 2 1 0 3.022961 -1.312552 0.127726 3 1 0 3.919362 0.283124 0.395767 4 6 0 1.879783 0.447617 -0.154852 5 1 0 1.899223 1.539064 -0.129467 6 6 0 0.557351 -0.174820 -0.508188 7 1 0 0.666133 -1.265486 -0.574423 8 1 0 0.235899 0.170450 -1.501625 9 6 0 -0.557351 0.174820 0.508188 10 1 0 -0.666133 1.265486 0.574423 11 1 0 -0.235899 -0.170450 1.501625 12 6 0 -1.879783 -0.447617 0.154852 13 1 0 -1.899223 -1.539064 0.129467 14 6 0 -2.993470 0.224471 -0.138485 15 1 0 -3.919362 -0.283124 -0.395767 16 1 0 -3.022961 1.312552 -0.127726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088535 0.000000 3 H 1.086794 1.849747 0.000000 4 C 1.333435 2.117759 2.118991 0.000000 5 H 2.092661 3.075817 2.436026 1.091916 0.000000 6 C 2.520978 2.788916 3.511405 1.503695 2.209401 7 H 2.647348 2.459648 3.731348 2.140959 3.095803 8 H 3.232665 3.552717 4.144960 2.143122 2.553932 9 C 3.592276 3.895595 4.479434 2.540406 2.881410 10 H 3.975262 4.522746 4.692944 2.771721 2.674203 11 H 3.505694 3.716472 4.323754 2.757178 3.184595 12 C 4.878387 4.978528 5.849966 3.877073 4.278858 13 H 5.066230 4.927394 6.103050 4.278858 4.895929 14 C 6.010135 6.215364 6.933695 4.878387 5.066230 15 H 6.933695 7.037728 7.898909 5.849966 6.103050 16 H 6.215364 6.596181 7.037728 4.978528 4.927394 6 7 8 9 10 6 C 0.000000 7 H 1.098076 0.000000 8 H 1.099754 1.762588 0.000000 9 C 1.548493 2.177944 2.160697 0.000000 10 H 2.177944 3.082304 2.514506 1.098076 0.000000 11 H 2.160697 2.514506 3.059136 1.099754 1.762588 12 C 2.540406 2.771721 2.757178 1.503695 2.140959 13 H 2.881410 2.674203 3.184595 2.209401 3.095803 14 C 3.592276 3.975262 3.505694 2.520978 2.647348 15 H 4.479434 4.692944 4.323754 3.511405 3.731348 16 H 3.895595 4.522746 3.716472 2.788916 2.459648 11 12 13 14 15 11 H 0.000000 12 C 2.143122 0.000000 13 H 2.553932 1.091916 0.000000 14 C 3.232665 1.333435 2.092661 0.000000 15 H 4.144960 2.118991 2.436026 1.086794 0.000000 16 H 3.552717 2.117759 3.075817 1.088535 1.849747 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.993470 -0.224471 0.138485 2 1 0 3.022961 -1.312552 0.127726 3 1 0 3.919362 0.283124 0.395767 4 6 0 1.879783 0.447617 -0.154852 5 1 0 1.899223 1.539064 -0.129467 6 6 0 0.557351 -0.174820 -0.508188 7 1 0 0.666133 -1.265486 -0.574423 8 1 0 0.235899 0.170450 -1.501625 9 6 0 -0.557351 0.174820 0.508188 10 1 0 -0.666133 1.265486 0.574423 11 1 0 -0.235899 -0.170450 1.501625 12 6 0 -1.879783 -0.447617 0.154852 13 1 0 -1.899223 -1.539064 0.129467 14 6 0 -2.993470 0.224471 -0.138485 15 1 0 -3.919362 -0.283124 -0.395767 16 1 0 -3.022961 1.312552 -0.127726 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1656670 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 211.5520320926 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 0.000032472 -0.000150381 -0.000069402 2 1 0.000048048 0.000001176 0.000030674 3 1 0.000037867 0.000000845 -0.000022194 4 6 0.000187493 0.000243044 0.000139027 5 1 -0.000112246 -0.000029094 0.000013909 6 6 -0.000321969 -0.000217869 -0.000245240 7 1 0.000021691 0.000064577 0.000080545 8 1 0.000064962 -0.000003281 0.000044916 9 6 0.000321969 0.000217869 0.000245240 10 1 -0.000021691 -0.000064577 -0.000080545 11 1 -0.000064962 0.000003281 -0.000044916 12 6 -0.000187493 -0.000243044 -0.000139027 13 1 0.000112246 0.000029094 -0.000013909 14 6 -0.000032472 0.000150381 0.000069402 15 1 -0.000037867 -0.000000845 0.000022194 16 1 -0.000048048 -0.000001176 -0.000030674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321969 RMS 0.000127395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000224058 RMS 0.000062747 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=-6.78366174D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35995 -0.47858 0.11863 Iteration 1 RMS(Cart)= 0.00604119 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 6.46D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R2 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R3 2.51983 0.00016 0.00016 -0.00003 0.00013 2.51996 R4 2.06342 -0.00003 -0.00012 0.00008 -0.00003 2.06339 R5 2.84157 0.00022 -0.00017 0.00036 0.00019 2.84176 R6 2.07506 -0.00007 -0.00003 0.00000 -0.00003 2.07503 R7 2.07823 -0.00006 0.00012 -0.00003 0.00008 2.07832 R8 2.92623 0.00000 -0.00044 -0.00035 -0.00079 2.92544 R9 2.07506 -0.00007 -0.00003 0.00000 -0.00003 2.07503 R10 2.07823 -0.00006 0.00012 -0.00003 0.00008 2.07832 R11 2.84157 0.00022 -0.00017 0.00036 0.00019 2.84176 R12 2.06342 -0.00003 -0.00012 0.00008 -0.00003 2.06339 R13 2.51983 0.00016 0.00016 -0.00003 0.00013 2.51996 R14 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R15 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 A1 2.03322 -0.00005 0.00011 -0.00014 -0.00003 2.03319 A2 2.12265 0.00007 0.00003 0.00032 0.00035 2.12300 A3 2.12730 -0.00002 -0.00014 -0.00018 -0.00032 2.12698 A4 2.07582 0.00011 -0.00046 0.00065 0.00019 2.07601 A5 2.18656 0.00000 0.00039 -0.00028 0.00011 2.18667 A6 2.02070 -0.00011 0.00007 -0.00035 -0.00028 2.02043 A7 1.91579 -0.00001 -0.00030 0.00008 -0.00022 1.91557 A8 1.91704 -0.00002 -0.00011 -0.00045 -0.00056 1.91648 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 1.91259 0.00002 0.00015 0.00013 0.00028 1.91287 A12 1.88768 0.00003 0.00001 0.00040 0.00041 1.88810 A13 1.91259 0.00002 0.00015 0.00013 0.00028 1.91287 A14 1.88768 0.00003 0.00001 0.00040 0.00041 1.88810 A15 1.96643 -0.00004 0.00096 -0.00074 0.00021 1.96664 A16 1.86116 0.00002 -0.00081 0.00067 -0.00014 1.86102 A17 1.91579 -0.00001 -0.00030 0.00008 -0.00022 1.91557 A18 1.91704 -0.00002 -0.00011 -0.00045 -0.00056 1.91648 A19 2.02070 -0.00011 0.00007 -0.00035 -0.00028 2.02043 A20 2.18656 0.00000 0.00039 -0.00028 0.00011 2.18667 A21 2.07582 0.00011 -0.00046 0.00065 0.00019 2.07601 A22 2.12730 -0.00002 -0.00014 -0.00018 -0.00032 2.12698 A23 2.12265 0.00007 0.00003 0.00032 0.00035 2.12300 A24 2.03322 -0.00005 0.00011 -0.00014 -0.00003 2.03319 D1 3.14041 0.00000 -0.00072 0.00085 0.00014 3.14055 D2 0.01538 -0.00003 -0.00102 -0.00112 -0.00215 0.01323 D3 -0.00646 -0.00001 -0.00003 -0.00033 -0.00036 -0.00681 D4 -3.13149 -0.00003 -0.00033 -0.00231 -0.00264 -3.13413 D5 -0.08546 0.00005 0.00493 0.00659 0.01152 -0.07395 D6 -2.12647 0.00004 0.00615 0.00599 0.01215 -2.11432 D7 2.05110 0.00005 0.00557 0.00630 0.01187 2.06297 D8 3.07222 0.00003 0.00464 0.00466 0.00930 3.08151 D9 1.03121 0.00002 0.00586 0.00407 0.00993 1.04114 D10 -1.07440 0.00002 0.00528 0.00437 0.00965 -1.06475 D11 1.00322 0.00002 -0.00039 0.00032 -0.00007 1.00316 D12 -1.01924 -0.00003 0.00049 -0.00077 -0.00028 -1.01952 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.11913 -0.00005 0.00087 -0.00109 -0.00021 1.11891 D16 -1.00322 -0.00002 0.00039 -0.00032 0.00007 -1.00316 D17 -1.11913 0.00005 -0.00087 0.00109 0.00021 -1.11891 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.01924 0.00003 -0.00049 0.00077 0.00028 1.01952 D20 1.07440 -0.00002 -0.00528 -0.00437 -0.00965 1.06475 D21 -2.05110 -0.00005 -0.00557 -0.00630 -0.01187 -2.06297 D22 -3.07222 -0.00003 -0.00464 -0.00466 -0.00930 -3.08151 D23 0.08546 -0.00005 -0.00493 -0.00659 -0.01152 0.07395 D24 -1.03121 -0.00002 -0.00586 -0.00407 -0.00993 -1.04114 D25 2.12647 -0.00004 -0.00615 -0.00599 -0.01215 2.11432 D26 3.13149 0.00003 0.00033 0.00231 0.00264 3.13413 D27 -0.01538 0.00003 0.00102 0.00112 0.00215 -0.01323 D28 0.00646 0.00001 0.00003 0.00033 0.00036 0.00681 D29 -3.14041 0.00000 0.00072 -0.00085 -0.00014 -3.14055 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.015941 0.001800 NO RMS Displacement 0.006040 0.001200 NO Predicted change in Energy=-2.414625D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996418 -0.224936 0.136506 2 1 0 3.028368 -1.312872 0.121182 3 1 0 3.922016 0.283697 0.392749 4 6 0 1.880513 0.446224 -0.150773 5 1 0 1.897728 1.537581 -0.121031 6 6 0 0.558788 -0.177182 -0.505467 7 1 0 0.667563 -1.268116 -0.566858 8 1 0 0.241203 0.163990 -1.501609 9 6 0 -0.558788 0.177182 0.505467 10 1 0 -0.667563 1.268116 0.566858 11 1 0 -0.241203 -0.163990 1.501609 12 6 0 -1.880513 -0.446224 0.150773 13 1 0 -1.897728 -1.537581 0.121031 14 6 0 -2.996418 0.224936 -0.136506 15 1 0 -3.922016 -0.283697 -0.392749 16 1 0 -3.028368 1.312872 -0.121182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088512 0.000000 3 H 1.086785 1.849700 0.000000 4 C 1.333503 2.118006 2.118860 0.000000 5 H 2.092824 3.076052 2.435968 1.091898 0.000000 6 C 2.521201 2.789499 3.511482 1.503795 2.209290 7 H 2.646982 2.459432 3.731011 2.140872 3.095803 8 H 3.228916 3.547233 4.141414 2.142837 2.556720 9 C 3.596849 3.903284 4.483487 2.540320 2.877091 10 H 3.979844 4.529904 4.697194 2.771857 2.669554 11 H 3.514172 3.730362 4.331557 2.757609 3.178573 12 C 4.881970 4.984884 5.853263 3.877204 4.276033 13 H 5.067143 4.931219 6.104122 4.276033 4.890879 14 C 6.015897 6.223288 6.938898 4.881970 5.067143 15 H 6.938898 7.044939 7.903657 5.853263 6.104122 16 H 6.223288 6.605855 7.044939 4.984884 4.931219 6 7 8 9 10 6 C 0.000000 7 H 1.098061 0.000000 8 H 1.099799 1.762518 0.000000 9 C 1.548075 2.177774 2.160674 0.000000 10 H 2.177774 3.082262 2.514657 1.098061 0.000000 11 H 2.160674 2.514657 3.059346 1.099799 1.762518 12 C 2.540320 2.771857 2.757609 1.503795 2.140872 13 H 2.877091 2.669554 3.178573 2.209290 3.095803 14 C 3.596849 3.979844 3.514172 2.521201 2.646982 15 H 4.483487 4.697194 4.331557 3.511482 3.731011 16 H 3.903284 4.529904 3.730362 2.789499 2.459432 11 12 13 14 15 11 H 0.000000 12 C 2.142837 0.000000 13 H 2.556720 1.091898 0.000000 14 C 3.228916 1.333503 2.092824 0.000000 15 H 4.141414 2.118860 2.435968 1.086785 0.000000 16 H 3.547233 2.118006 3.076052 1.088512 1.849700 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996418 -0.224936 0.136506 2 1 0 3.028368 -1.312872 0.121182 3 1 0 3.922016 0.283697 0.392749 4 6 0 1.880513 0.446224 -0.150773 5 1 0 1.897728 1.537581 -0.121031 6 6 0 0.558788 -0.177182 -0.505467 7 1 0 0.667563 -1.268116 -0.566858 8 1 0 0.241203 0.163990 -1.501609 9 6 0 -0.558788 0.177182 0.505467 10 1 0 -0.667563 1.268116 0.566858 11 1 0 -0.241203 -0.163990 1.501609 12 6 0 -1.880513 -0.446224 0.150773 13 1 0 -1.897728 -1.537581 0.121031 14 6 0 -2.996418 0.224936 -0.136506 15 1 0 -3.922016 -0.283697 -0.392749 16 1 0 -3.028368 1.312872 -0.121182 --------------------------------------------------------------------- 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 211.5194944819 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 -0.000030550 -0.000046448 -0.000066059 2 1 0.000024966 -0.000005119 0.000021332 3 1 0.000042980 -0.000005907 0.000021389 4 6 0.000226832 0.000129060 0.000047921 5 1 -0.000081317 -0.000015099 0.000004226 6 6 -0.000183618 -0.000186015 -0.000221073 7 1 0.000015311 0.000050315 0.000059166 8 1 0.000032570 0.000013933 0.000053001 9 6 0.000183618 0.000186015 0.000221073 10 1 -0.000015311 -0.000050315 -0.000059166 11 1 -0.000032570 -0.000013933 -0.000053001 12 6 -0.000226832 -0.000129060 -0.000047921 13 1 0.000081317 0.000015099 -0.000004226 14 6 0.000030550 0.000046448 0.000066059 15 1 -0.000042980 0.000005907 -0.000021389 16 1 -0.000024966 0.000005119 -0.000021332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226832 RMS 0.000094799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000195787 RMS 0.000046248 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=-3.23491477D-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 1.07D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R2 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 R3 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R4 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R5 2.84176 0.00020 0.00061 0.00013 0.00074 2.84250 R6 2.07503 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R7 2.07832 -0.00005 -0.00013 -0.00001 -0.00015 2.07817 R8 2.92544 0.00009 0.00004 0.00009 0.00013 2.92557 R9 2.07503 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R10 2.07832 -0.00005 -0.00013 -0.00001 -0.00015 2.07817 R11 2.84176 0.00020 0.00061 0.00013 0.00074 2.84250 R12 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R13 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R14 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 R15 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 A1 2.03319 -0.00004 -0.00025 -0.00001 -0.00027 2.03292 A2 2.12300 0.00002 0.00033 -0.00012 0.00022 2.12322 A3 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A4 2.07601 0.00008 0.00048 0.00013 0.00061 2.07662 A5 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18667 A6 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A7 1.91557 -0.00001 -0.00027 0.00006 -0.00021 1.91536 A8 1.91648 -0.00001 -0.00020 -0.00023 -0.00043 1.91605 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 1.91287 0.00000 0.00014 -0.00003 0.00011 1.91298 A12 1.88810 0.00000 0.00010 0.00007 0.00017 1.88827 A13 1.91287 0.00000 0.00014 -0.00003 0.00011 1.91298 A14 1.88810 0.00000 0.00010 0.00007 0.00017 1.88827 A15 1.96664 -0.00001 -0.00004 -0.00010 -0.00014 1.96650 A16 1.86102 0.00003 0.00030 0.00025 0.00055 1.86157 A17 1.91557 -0.00001 -0.00027 0.00006 -0.00021 1.91536 A18 1.91648 -0.00001 -0.00020 -0.00023 -0.00043 1.91605 A19 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A20 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18667 A21 2.07601 0.00008 0.00048 0.00013 0.00061 2.07662 A22 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A23 2.12300 0.00002 0.00033 -0.00012 0.00022 2.12322 A24 2.03319 -0.00004 -0.00025 -0.00001 -0.00027 2.03292 D1 3.14055 -0.00002 -0.00006 -0.00075 -0.00081 3.13974 D2 0.01323 -0.00001 -0.00095 0.00018 -0.00077 0.01246 D3 -0.00681 0.00001 0.00004 0.00007 0.00011 -0.00671 D4 -3.13413 0.00002 -0.00084 0.00099 0.00015 -3.13398 D5 -0.07395 0.00002 0.00526 0.00058 0.00584 -0.06810 D6 -2.11432 0.00000 0.00517 0.00038 0.00555 -2.10877 D7 2.06297 0.00001 0.00522 0.00052 0.00573 2.06871 D8 3.08151 0.00003 0.00440 0.00148 0.00588 3.08739 D9 1.04114 0.00001 0.00431 0.00128 0.00559 1.04672 D10 -1.06475 0.00002 0.00435 0.00142 0.00577 -1.05899 D11 1.00316 0.00002 0.00028 0.00001 0.00029 1.00345 D12 -1.01952 -0.00002 -0.00021 -0.00031 -0.00052 -1.02004 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.11891 -0.00003 -0.00049 -0.00032 -0.00081 1.11810 D16 -1.00316 -0.00002 -0.00028 -0.00001 -0.00029 -1.00345 D17 -1.11891 0.00003 0.00049 0.00032 0.00081 -1.11810 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.01952 0.00002 0.00021 0.00031 0.00052 1.02004 D20 1.06475 -0.00002 -0.00435 -0.00142 -0.00577 1.05899 D21 -2.06297 -0.00001 -0.00522 -0.00052 -0.00573 -2.06871 D22 -3.08151 -0.00003 -0.00440 -0.00148 -0.00588 -3.08739 D23 0.07395 -0.00002 -0.00526 -0.00058 -0.00584 0.06810 D24 -1.04114 -0.00001 -0.00431 -0.00128 -0.00559 -1.04672 D25 2.11432 0.00000 -0.00517 -0.00038 -0.00555 2.10877 D26 3.13413 -0.00002 0.00084 -0.00099 -0.00015 3.13398 D27 -0.01323 0.00001 0.00095 -0.00018 0.00077 -0.01246 D28 0.00681 -0.00001 -0.00004 -0.00007 -0.00011 0.00671 D29 -3.14055 0.00002 0.00006 0.00075 0.00081 -3.13974 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.008148 0.001800 NO RMS Displacement 0.003090 0.001200 NO Predicted change in Energy=-7.513780D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998074 -0.225148 0.135175 2 1 0 3.031268 -1.313008 0.117672 3 1 0 3.923401 0.283812 0.392010 4 6 0 1.881123 0.445529 -0.149215 5 1 0 1.896494 1.536804 -0.116720 6 6 0 0.559400 -0.178580 -0.504350 7 1 0 0.668198 -1.269577 -0.562826 8 1 0 0.243603 0.160677 -1.501628 9 6 0 -0.559400 0.178580 0.504350 10 1 0 -0.668198 1.269577 0.562826 11 1 0 -0.243603 -0.160677 1.501628 12 6 0 -1.881123 -0.445529 0.149215 13 1 0 -1.896494 -1.536804 0.116720 14 6 0 -2.998074 0.225148 -0.135175 15 1 0 -3.923401 -0.283812 -0.392010 16 1 0 -3.031268 1.313008 -0.117672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088507 0.000000 3 H 1.086846 1.849594 0.000000 4 C 1.333517 2.118140 2.118957 0.000000 5 H 2.093181 3.076374 2.436626 1.091866 0.000000 6 C 2.521566 2.789977 3.511947 1.504189 2.209212 7 H 2.646953 2.459484 3.731095 2.140992 3.095721 8 H 3.227244 3.544708 4.140283 2.142810 2.558075 9 C 3.599293 3.907332 4.485443 2.540582 2.874355 10 H 3.982291 4.533647 4.699329 2.772200 2.666615 11 H 3.518497 3.737376 4.335060 2.758120 3.174981 12 C 4.884192 4.988496 5.855201 3.877826 4.274430 13 H 5.067305 4.932840 6.104228 4.274430 4.887567 14 C 6.019107 6.227585 6.941771 4.884192 5.067305 15 H 6.941771 7.048860 7.906275 5.855201 6.104228 16 H 6.227585 6.611027 7.048860 4.988496 4.932840 6 7 8 9 10 6 C 0.000000 7 H 1.097967 0.000000 8 H 1.099721 1.762741 0.000000 9 C 1.548145 2.177847 2.160806 0.000000 10 H 2.177847 3.082263 2.514560 1.097967 0.000000 11 H 2.160806 2.514560 3.059442 1.099721 1.762741 12 C 2.540582 2.772200 2.758120 1.504189 2.140992 13 H 2.874355 2.666615 3.174981 2.209212 3.095721 14 C 3.599293 3.982291 3.518497 2.521566 2.646953 15 H 4.485443 4.699329 4.335060 3.511947 3.731095 16 H 3.907332 4.533647 3.737376 2.789977 2.459484 11 12 13 14 15 11 H 0.000000 12 C 2.142810 0.000000 13 H 2.558075 1.091866 0.000000 14 C 3.227244 1.333517 2.093181 0.000000 15 H 4.140283 2.118957 2.436626 1.086846 0.000000 16 H 3.544708 2.118140 3.076374 1.088507 1.849594 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998074 -0.225148 0.135175 2 1 0 3.031268 -1.313008 0.117672 3 1 0 3.923401 0.283812 0.392010 4 6 0 1.881123 0.445529 -0.149215 5 1 0 1.896494 1.536804 -0.116720 6 6 0 0.559400 -0.178580 -0.504350 7 1 0 0.668198 -1.269577 -0.562826 8 1 0 0.243603 0.160677 -1.501628 9 6 0 -0.559400 0.178580 0.504350 10 1 0 -0.668198 1.269577 0.562826 11 1 0 -0.243603 -0.160677 1.501628 12 6 0 -1.881123 -0.445529 0.149215 13 1 0 -1.896494 -1.536804 0.116720 14 6 0 -2.998074 0.225148 -0.135175 15 1 0 -3.923401 -0.283812 -0.392010 16 1 0 -3.031268 1.313008 -0.117672 --------------------------------------------------------------------- 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 211.4886144206 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 -0.000014488 0.000014271 0.000005774 2 1 0.000002819 -0.000005126 -0.000005246 3 1 0.000009445 -0.000006616 -0.000009473 4 6 0.000020615 -0.000005998 0.000027303 5 1 -0.000008231 0.000002202 -0.000016258 6 6 -0.000014858 -0.000015746 -0.000035911 7 1 0.000001374 0.000004095 0.000008752 8 1 -0.000008518 -0.000003551 0.000002374 9 6 0.000014858 0.000015746 0.000035911 10 1 -0.000001374 -0.000004095 -0.000008752 11 1 0.000008518 0.000003551 -0.000002374 12 6 -0.000020615 0.000005998 -0.000027303 13 1 0.000008231 -0.000002202 0.000016258 14 6 0.000014488 -0.000014271 -0.000005774 15 1 -0.000009445 0.000006616 0.000009473 16 1 -0.000002819 0.000005126 0.000005246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035911 RMS 0.000013259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015205 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=-8.65180068D-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 3.47D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R2 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R3 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R4 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R5 2.84250 0.00001 0.00005 0.00002 0.00007 2.84258 R6 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R7 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R8 2.92557 0.00000 0.00003 0.00000 0.00003 2.92560 R9 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R10 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R11 2.84250 0.00001 0.00005 0.00002 0.00007 2.84258 R12 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R13 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R14 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R15 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 A1 2.03292 -0.00001 -0.00003 -0.00003 -0.00006 2.03287 A2 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A3 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A4 2.07662 0.00001 0.00008 0.00002 0.00009 2.07671 A5 2.18667 0.00000 -0.00003 0.00002 -0.00001 2.18666 A6 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A7 1.91536 0.00000 0.00001 -0.00004 -0.00003 1.91533 A8 1.91605 0.00001 0.00001 0.00007 0.00008 1.91613 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 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A12 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A13 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A14 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A15 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A16 1.86157 0.00000 0.00009 0.00000 0.00009 1.86166 A17 1.91536 0.00000 0.00001 -0.00004 -0.00003 1.91533 A18 1.91605 0.00001 0.00001 0.00007 0.00008 1.91613 A19 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A20 2.18667 0.00000 -0.00003 0.00002 -0.00001 2.18666 A21 2.07662 0.00001 0.00008 0.00002 0.00009 2.07671 A22 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A23 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A24 2.03292 -0.00001 -0.00003 -0.00003 -0.00006 2.03287 D1 3.13974 0.00001 0.00015 0.00010 0.00025 3.13999 D2 0.01246 0.00000 -0.00001 0.00005 0.00004 0.01251 D3 -0.00671 0.00000 -0.00001 0.00001 0.00000 -0.00671 D4 -3.13398 -0.00001 -0.00017 -0.00004 -0.00021 -3.13419 D5 -0.06810 0.00001 -0.00004 0.00009 0.00005 -0.06806 D6 -2.10877 0.00000 -0.00016 0.00007 -0.00009 -2.10886 D7 2.06871 0.00000 -0.00010 0.00004 -0.00006 2.06864 D8 3.08739 0.00000 -0.00020 0.00004 -0.00016 3.08723 D9 1.04672 -0.00001 -0.00031 0.00002 -0.00029 1.04643 D10 -1.05899 0.00000 -0.00026 -0.00001 -0.00027 -1.05925 D11 1.00345 0.00001 0.00006 0.00006 0.00012 1.00356 D12 -1.02004 0.00000 -0.00005 0.00008 0.00003 -1.02001 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.11810 0.00000 -0.00011 0.00002 -0.00009 1.11802 D16 -1.00345 -0.00001 -0.00006 -0.00006 -0.00012 -1.00356 D17 -1.11810 0.00000 0.00011 -0.00002 0.00009 -1.11802 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02004 0.00000 0.00005 -0.00008 -0.00003 1.02001 D20 1.05899 0.00000 0.00026 0.00001 0.00027 1.05925 D21 -2.06871 0.00000 0.00010 -0.00004 0.00006 -2.06864 D22 -3.08739 0.00000 0.00020 -0.00004 0.00016 -3.08723 D23 0.06810 -0.00001 0.00004 -0.00009 -0.00005 0.06806 D24 -1.04672 0.00001 0.00031 -0.00002 0.00029 -1.04643 D25 2.10877 0.00000 0.00016 -0.00007 0.00009 2.10886 D26 3.13398 0.00001 0.00017 0.00004 0.00021 3.13419 D27 -0.01246 0.00000 0.00001 -0.00005 -0.00004 -0.01251 D28 0.00671 0.00000 0.00001 -0.00001 0.00000 0.00671 D29 -3.13974 -0.00001 -0.00015 -0.00010 -0.00025 -3.13999 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000219 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-1.589030D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.098 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0997 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5481 -DE/DX = 0.0 ! ! R9 R(9,10) 1.098 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0997 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4778 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6516 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8701 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9815 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2867 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7271 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7419 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7814 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.672 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6601 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.6058 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.1899 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.6058 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.1899 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.672 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6601 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7419 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7814 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7271 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2867 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9815 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8701 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.6516 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4778 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.8938 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.714 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.3843 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.564 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -3.9021 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -120.8236 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 118.5281 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 176.8944 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 59.9729 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -60.6754 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 57.4933 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.4441 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 64.0626 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -57.4933 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -64.0626 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.4441 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.6754 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -118.5281 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -176.8944 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 3.9021 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -59.9729 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 120.8236 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.564 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -0.714 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.3843 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.8938 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998074 -0.225148 0.135175 2 1 0 3.031268 -1.313008 0.117672 3 1 0 3.923401 0.283812 0.392010 4 6 0 1.881123 0.445529 -0.149215 5 1 0 1.896494 1.536804 -0.116720 6 6 0 0.559400 -0.178580 -0.504350 7 1 0 0.668198 -1.269577 -0.562826 8 1 0 0.243603 0.160677 -1.501628 9 6 0 -0.559400 0.178580 0.504350 10 1 0 -0.668198 1.269577 0.562826 11 1 0 -0.243603 -0.160677 1.501628 12 6 0 -1.881123 -0.445529 0.149215 13 1 0 -1.896494 -1.536804 0.116720 14 6 0 -2.998074 0.225148 -0.135175 15 1 0 -3.923401 -0.283812 -0.392010 16 1 0 -3.031268 1.313008 -0.117672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088507 0.000000 3 H 1.086846 1.849594 0.000000 4 C 1.333517 2.118140 2.118957 0.000000 5 H 2.093181 3.076374 2.436626 1.091866 0.000000 6 C 2.521566 2.789977 3.511947 1.504189 2.209212 7 H 2.646953 2.459484 3.731095 2.140992 3.095721 8 H 3.227244 3.544708 4.140283 2.142810 2.558075 9 C 3.599293 3.907332 4.485443 2.540582 2.874355 10 H 3.982291 4.533647 4.699329 2.772200 2.666615 11 H 3.518497 3.737376 4.335060 2.758120 3.174981 12 C 4.884192 4.988496 5.855201 3.877826 4.274430 13 H 5.067305 4.932840 6.104228 4.274430 4.887567 14 C 6.019107 6.227585 6.941771 4.884192 5.067305 15 H 6.941771 7.048860 7.906275 5.855201 6.104228 16 H 6.227585 6.611027 7.048860 4.988496 4.932840 6 7 8 9 10 6 C 0.000000 7 H 1.097967 0.000000 8 H 1.099721 1.762741 0.000000 9 C 1.548145 2.177847 2.160806 0.000000 10 H 2.177847 3.082263 2.514560 1.097967 0.000000 11 H 2.160806 2.514560 3.059442 1.099721 1.762741 12 C 2.540582 2.772200 2.758120 1.504189 2.140992 13 H 2.874355 2.666615 3.174981 2.209212 3.095721 14 C 3.599293 3.982291 3.518497 2.521566 2.646953 15 H 4.485443 4.699329 4.335060 3.511947 3.731095 16 H 3.907332 4.533647 3.737376 2.789977 2.459484 11 12 13 14 15 11 H 0.000000 12 C 2.142810 0.000000 13 H 2.558075 1.091866 0.000000 14 C 3.227244 1.333517 2.093181 0.000000 15 H 4.140283 2.118957 2.436626 1.086846 0.000000 16 H 3.544708 2.118140 3.076374 1.088507 1.849594 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998074 -0.225148 0.135175 2 1 0 3.031268 -1.313008 0.117672 3 1 0 3.923401 0.283812 0.392010 4 6 0 1.881123 0.445529 -0.149215 5 1 0 1.896494 1.536804 -0.116720 6 6 0 0.559400 -0.178580 -0.504350 7 1 0 0.668198 -1.269577 -0.562826 8 1 0 0.243603 0.160677 -1.501628 9 6 0 -0.559400 0.178580 0.504350 10 1 0 -0.668198 1.269577 0.562826 11 1 0 -0.243603 -0.160677 1.501628 12 6 0 -1.881123 -0.445529 0.149215 13 1 0 -1.896494 -1.536804 0.116720 14 6 0 -2.998074 0.225148 -0.135175 15 1 0 -3.923401 -0.283812 -0.392010 16 1 0 -3.031268 1.313008 -0.117672 --------------------------------------------------------------------- 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 5.007037 0.368722 0.365378 0.684998 -0.047490 -0.032351 2 H 0.368722 0.574895 -0.043775 -0.035273 0.006120 -0.012410 3 H 0.365378 -0.043775 0.568443 -0.024702 -0.008201 0.004904 4 C 0.684998 -0.035273 -0.024702 4.770363 0.367102 0.388354 5 H -0.047490 0.006120 -0.008201 0.367102 0.610139 -0.056889 6 C -0.032351 -0.012410 0.004904 0.388354 -0.056889 5.054573 7 H -0.006777 0.007090 0.000054 -0.037936 0.005400 0.367797 8 H 0.000825 0.000154 -0.000207 -0.032383 -0.001959 0.363102 9 C -0.001603 0.000191 -0.000103 -0.041045 -0.002103 0.351923 10 H 0.000082 0.000020 0.000005 -0.002063 0.004040 -0.038447 11 H 0.001655 0.000066 -0.000051 0.000499 -0.000168 -0.043998 12 C -0.000045 -0.000008 0.000002 0.003961 0.000030 -0.041045 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002103 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001603 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 16 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 7 8 9 10 11 12 1 C -0.006777 0.000825 -0.001603 0.000082 0.001655 -0.000045 2 H 0.007090 0.000154 0.000191 0.000020 0.000066 -0.000008 3 H 0.000054 -0.000207 -0.000103 0.000005 -0.000051 0.000002 4 C -0.037936 -0.032383 -0.041045 -0.002063 0.000499 0.003961 5 H 0.005400 -0.001959 -0.002103 0.004040 -0.000168 0.000030 6 C 0.367797 0.363102 0.351923 -0.038447 -0.043998 -0.041045 7 H 0.597700 -0.035492 -0.038447 0.005352 -0.004591 -0.002063 8 H -0.035492 0.596267 -0.043998 -0.004591 0.006300 0.000499 9 C -0.038447 -0.043998 5.054573 0.367797 0.363102 0.388354 10 H 0.005352 -0.004591 0.367797 0.597700 -0.035492 -0.037936 11 H -0.004591 0.006300 0.363102 -0.035492 0.596267 -0.032383 12 C -0.002063 0.000499 0.388354 -0.037936 -0.032383 4.770363 13 H 0.004040 -0.000168 -0.056889 0.005400 -0.001959 0.367102 14 C 0.000082 0.001655 -0.032351 -0.006777 0.000825 0.684998 15 H 0.000005 -0.000051 0.004904 0.000054 -0.000207 -0.024702 16 H 0.000020 0.000066 -0.012410 0.007090 0.000154 -0.035273 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 0.000002 -0.000008 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002103 -0.001603 -0.000103 0.000191 7 H 0.004040 0.000082 0.000005 0.000020 8 H -0.000168 0.001655 -0.000051 0.000066 9 C -0.056889 -0.032351 0.004904 -0.012410 10 H 0.005400 -0.006777 0.000054 0.007090 11 H -0.001959 0.000825 -0.000207 0.000154 12 C 0.367102 0.684998 -0.024702 -0.035273 13 H 0.610139 -0.047490 -0.008201 0.006120 14 C -0.047490 5.007037 0.365378 0.368722 15 H -0.008201 0.365378 0.568443 -0.043775 16 H 0.006120 0.368722 -0.043775 0.574895 Mulliken atomic charges: 1 1 C -0.340432 2 H 0.134207 3 H 0.138252 4 C -0.041853 5 H 0.123974 6 C -0.301896 7 H 0.137767 8 H 0.149982 9 C -0.301896 10 H 0.137767 11 H 0.149982 12 C -0.041853 13 H 0.123974 14 C -0.340432 15 H 0.138252 16 H 0.134207 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067973 4 C 0.082121 6 C -0.014148 9 C -0.014148 12 C 0.082121 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= -84.2133 XXXY= 8.1881 XXXZ= 27.9267 YYYX= 0.5153 YYYZ= -0.9528 ZZZX= -0.2340 ZZZY= -2.0403 XXYY= -187.2619 XXZZ= -215.7664 YYZZ= -33.3414 XXYZ= 1.7319 YYXZ= 0.3405 ZZXY= 0.8851 N-N= 2.114886144206D+02 E-N=-9.649438925322D+02 KE= 2.322230967634D+02 Symmetry AG KE= 1.176805842277D+02 Symmetry AU KE= 1.145425125356D+02 1|1|UNPC-CHWS-273|FOpt|RB3LYP|6-31G(d)|C6H10|AJG110|04-Mar-2013|0||# o pt b3lyp/6-31g(d) geom=connectivity||diene_anti_631G||0,1|C,2.99807433 87,-0.2251478914,0.1351754695|H,3.0312675478,-1.3130080174,0.117671560 2|H,3.9234008723,0.2838121624,0.3920098942|C,1.8811225785,0.4455294102 ,-0.1492150217|H,1.8964935668,1.5368038799,-0.1167199249|C,0.559399811 6,-0.1785795017,-0.5043501968|H,0.6681981485,-1.2695766262,-0.56282574 08|H,0.2436026313,0.1606769256,-1.5016283692|C,-0.5593998116,0.1785795 017,0.5043501968|H,-0.6681981485,1.2695766262,0.5628257408|H,-0.243602 6313,-0.1606769256,1.5016283692|C,-1.8811225785,-0.4455294102,0.149215 0217|H,-1.8964935668,-1.5368038799,0.1167199249|C,-2.9980743387,0.2251 478914,-0.1351754695|H,-3.9234008723,-0.2838121624,-0.3920098942|H,-3. 0312675478,1.3130080174,-0.1176715602||Version=EM64W-G09RevC.01|State= 1-AG|HF=-234.6117028|RMSD=7.758e-009|RMSF=1.326e-005|Dipole=0.,0.,0.|Q uadrupole=-0.1058629,1.8406913,-1.7348284,0.0638076,0.8563353,-0.07744 38|PG=CI [X(C6H10)]||@ EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. Job cpu time: 0 days 0 hours 1 minutes 38.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 04 12:36:00 2013.