Entering Link 1 = C:\G09W\l1.exe PID= 3788. 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 26-Nov-2012 ****************************************** %mem=250MB %chk=H:\desktop\1.PhysComp\hexadiene_anti2_opt_631Gd.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; --------------------- react_anti2_631gd_maw --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.54387 0.16974 -0.5274 H 0.21005 -0.1976 -1.49283 H 0.64951 1.24674 -0.60257 C -0.54387 -0.16974 0.5274 H -0.21004 0.1976 1.49283 H -0.64951 -1.24674 0.60257 C 1.8702 -0.45418 -0.16909 C 2.95624 0.21895 0.14653 H 1.89026 -1.53091 -0.16535 H 3.87296 -0.27455 0.40776 H 2.97488 1.29341 0.15382 C -1.8702 0.45418 0.16908 C -2.95624 -0.21895 -0.14653 H -1.89026 1.53091 0.16535 H -3.87296 0.27455 -0.40774 H -2.97488 -1.29341 -0.15381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 estimate D2E/DX2 ! ! R2 R(1,3) 1.0848 estimate D2E/DX2 ! ! R3 R(1,4) 1.5528 estimate D2E/DX2 ! ! R4 R(1,7) 1.5089 estimate D2E/DX2 ! ! R5 R(4,5) 1.0856 estimate D2E/DX2 ! ! R6 R(4,6) 1.0848 estimate D2E/DX2 ! ! R7 R(4,12) 1.5089 estimate D2E/DX2 ! ! R8 R(7,8) 1.3161 estimate D2E/DX2 ! ! R9 R(7,9) 1.0769 estimate D2E/DX2 ! ! R10 R(8,10) 1.0734 estimate D2E/DX2 ! ! R11 R(8,11) 1.0746 estimate D2E/DX2 ! ! R12 R(12,13) 1.3161 estimate D2E/DX2 ! ! R13 R(12,14) 1.0769 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.7151 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.3445 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.9726 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4122 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.9612 estimate D2E/DX2 ! ! A6 A(4,1,7) 111.3488 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.3445 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4121 estimate D2E/DX2 ! ! A9 A(1,4,12) 111.3488 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.7151 estimate D2E/DX2 ! ! A11 A(5,4,12) 109.9726 estimate D2E/DX2 ! ! A12 A(6,4,12) 109.9612 estimate D2E/DX2 ! ! A13 A(1,7,8) 124.8057 estimate D2E/DX2 ! ! A14 A(1,7,9) 115.5065 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.6797 estimate D2E/DX2 ! ! A16 A(7,8,10) 121.8674 estimate D2E/DX2 ! ! A17 A(7,8,11) 121.8228 estimate D2E/DX2 ! ! A18 A(10,8,11) 116.3095 estimate D2E/DX2 ! ! A19 A(4,12,13) 124.8058 estimate D2E/DX2 ! ! A20 A(4,12,14) 115.5066 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6796 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8674 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8227 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3096 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 62.8228 estimate D2E/DX2 ! ! D3 D(2,1,4,12) -58.9374 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -62.8227 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,12) 58.2398 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 58.9375 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -58.2397 estimate D2E/DX2 ! ! D9 D(7,1,4,12) -180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 125.2263 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -55.8155 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 6.7727 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -174.2691 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -114.6683 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 64.2899 estimate D2E/DX2 ! ! D16 D(1,4,12,13) 114.6687 estimate D2E/DX2 ! ! D17 D(1,4,12,14) -64.2904 estimate D2E/DX2 ! ! D18 D(5,4,12,13) -125.2259 estimate D2E/DX2 ! ! D19 D(5,4,12,14) 55.815 estimate D2E/DX2 ! ! D20 D(6,4,12,13) -6.7722 estimate D2E/DX2 ! ! D21 D(6,4,12,14) 174.2687 estimate D2E/DX2 ! ! D22 D(1,7,8,10) 179.1077 estimate D2E/DX2 ! ! D23 D(1,7,8,11) -1.0921 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.1899 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 179.9901 estimate D2E/DX2 ! ! D26 D(4,12,13,15) -179.1085 estimate D2E/DX2 ! ! D27 D(4,12,13,16) 1.0922 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.1899 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9892 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543872 0.169743 -0.527401 2 1 0 0.210045 -0.197601 -1.492832 3 1 0 0.649510 1.246737 -0.602573 4 6 0 -0.543871 -0.169743 0.527398 5 1 0 -0.210044 0.197602 1.492828 6 1 0 -0.649508 -1.246736 0.602570 7 6 0 1.870201 -0.454178 -0.169087 8 6 0 2.956242 0.218951 0.146531 9 1 0 1.890260 -1.530908 -0.165347 10 1 0 3.872956 -0.274548 0.407758 11 1 0 2.974879 1.293410 0.153822 12 6 0 -1.870200 0.454178 0.169083 13 6 0 -2.956243 -0.218951 -0.146528 14 1 0 -1.890262 1.530908 0.165350 15 1 0 -3.872960 0.274548 -0.407743 16 1 0 -2.974881 -1.293411 -0.153811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085559 0.000000 3 H 1.084770 1.752656 0.000000 4 C 1.552751 2.156501 2.169656 0.000000 5 H 2.156500 3.040859 2.496041 1.085559 0.000000 6 H 2.169655 2.496042 3.058958 1.084769 1.752655 7 C 1.508912 2.138750 2.138015 2.528584 2.741204 8 C 2.505222 3.225310 2.634106 3.542165 3.440689 9 H 2.199104 2.522508 3.073425 2.873614 3.185682 10 H 3.486362 4.127358 3.704819 4.419690 4.251022 11 H 2.763420 3.546673 2.445742 3.829096 3.624564 12 C 2.528584 2.741203 2.751825 1.508912 2.138750 13 C 3.542168 3.440693 3.918887 2.505222 3.225308 14 H 2.873618 3.185687 2.668502 2.199105 2.522506 15 H 4.419695 4.251032 4.629886 3.486362 4.127353 16 H 3.829101 3.624573 4.448590 2.763419 3.546669 6 7 8 9 10 6 H 0.000000 7 C 2.751824 0.000000 8 C 3.918883 1.316132 0.000000 9 H 2.668496 1.076923 2.072581 0.000000 10 H 4.629879 2.091900 1.073380 2.416190 0.000000 11 H 4.448584 2.092522 1.074645 3.042210 1.824697 12 C 2.138015 3.863945 4.832223 4.265380 5.794122 13 C 2.634106 4.832225 5.935918 5.020974 6.851882 14 H 3.073424 4.265384 5.020975 4.876107 6.044263 15 H 3.704819 5.794126 6.851884 6.044264 7.808058 16 H 2.445741 4.917252 6.128268 4.870948 6.945957 11 12 13 14 15 11 H 0.000000 12 C 4.917249 0.000000 13 C 6.128267 1.316132 0.000000 14 H 4.870948 1.076923 2.072580 0.000000 15 H 6.945958 2.091899 1.073380 2.416189 0.000000 16 H 6.495069 2.092522 1.074646 3.042210 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543872 -0.169743 0.527401 2 1 0 0.210045 0.197601 1.492832 3 1 0 0.649510 -1.246737 0.602573 4 6 0 -0.543871 0.169743 -0.527398 5 1 0 -0.210044 -0.197602 -1.492828 6 1 0 -0.649508 1.246736 -0.602570 7 6 0 1.870201 0.454178 0.169087 8 6 0 2.956242 -0.218951 -0.146531 9 1 0 1.890260 1.530908 0.165347 10 1 0 3.872956 0.274548 -0.407758 11 1 0 2.974879 -1.293410 -0.153822 12 6 0 -1.870200 -0.454178 -0.169083 13 6 0 -2.956243 0.218951 0.146528 14 1 0 -1.890262 -1.530908 -0.165350 15 1 0 -3.872960 -0.274548 0.407743 16 1 0 -2.974881 1.293411 0.153811 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9052939 1.3639171 1.3466847 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A 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 213.0976865204 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609546950 A.U. after 13 cycles Convg = 0.2464D-08 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18343 -10.18324 -10.18230 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81017 -0.77125 -0.71179 -0.63158 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47883 -0.46004 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40158 -0.38038 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32613 -0.26174 -0.24779 Alpha virt. eigenvalues -- 0.02333 0.03337 0.11079 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15105 0.15612 0.16311 0.19169 0.19232 Alpha virt. eigenvalues -- 0.19683 0.20900 0.24102 0.29672 0.31578 Alpha virt. eigenvalues -- 0.37757 0.38181 0.48662 0.50988 0.53037 Alpha virt. eigenvalues -- 0.53216 0.54912 0.58120 0.60414 0.60608 Alpha virt. eigenvalues -- 0.65290 0.67155 0.68470 0.69644 0.70106 Alpha virt. eigenvalues -- 0.75213 0.76897 0.79560 0.84319 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88792 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 2.21391 2.25221 2.26409 Alpha virt. eigenvalues -- 2.37023 2.38052 2.43405 2.47895 2.51597 Alpha virt. eigenvalues -- 2.61165 2.64069 2.79178 2.80635 2.87305 Alpha virt. eigenvalues -- 2.94869 4.11925 4.14381 4.19010 4.33367 Alpha virt. eigenvalues -- 4.40022 4.51780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051629 0.364679 0.369321 0.355126 -0.043136 -0.038300 2 H 0.364679 0.592129 -0.035778 -0.043136 0.006384 -0.004714 3 H 0.369321 -0.035778 0.594867 -0.038300 -0.004714 0.005537 4 C 0.355126 -0.043136 -0.038300 5.051628 0.364679 0.369321 5 H -0.043136 0.006384 -0.004714 0.364679 0.592129 -0.035778 6 H -0.038300 -0.004714 0.005537 0.369321 -0.035778 0.594866 7 C 0.389218 -0.031323 -0.037343 -0.043179 0.000363 -0.002162 8 C -0.032575 0.001487 -0.007222 -0.002432 0.002029 0.000078 9 H -0.057386 -0.002378 0.005550 -0.001888 -0.000183 0.003953 10 H 0.005339 -0.000224 0.000047 -0.000113 -0.000066 0.000005 11 H -0.013615 0.000174 0.007242 0.000234 0.000101 0.000025 12 C -0.043179 0.000363 -0.002162 0.389218 -0.031323 -0.037343 13 C -0.002432 0.002029 0.000078 -0.032575 0.001487 -0.007222 14 H -0.001888 -0.000183 0.003953 -0.057386 -0.002378 0.005550 15 H -0.000113 -0.000066 0.000005 0.005339 -0.000224 0.000047 16 H 0.000234 0.000101 0.000025 -0.013615 0.000174 0.007242 7 8 9 10 11 12 1 C 0.389218 -0.032575 -0.057386 0.005339 -0.013615 -0.043179 2 H -0.031323 0.001487 -0.002378 -0.000224 0.000174 0.000363 3 H -0.037343 -0.007222 0.005550 0.000047 0.007242 -0.002162 4 C -0.043179 -0.002432 -0.001888 -0.000113 0.000234 0.389218 5 H 0.000363 0.002029 -0.000183 -0.000066 0.000101 -0.031323 6 H -0.002162 0.000078 0.003953 0.000005 0.000025 -0.037343 7 C 4.758324 0.696107 0.368938 -0.024943 -0.035490 0.004245 8 C 0.696107 4.993751 -0.049094 0.366701 0.370518 -0.000024 9 H 0.368938 -0.049094 0.610586 -0.008986 0.006652 0.000007 10 H -0.024943 0.366701 -0.008986 0.570552 -0.045748 0.000002 11 H -0.035490 0.370518 0.006652 -0.045748 0.575951 -0.000013 12 C 0.004245 -0.000024 0.000007 0.000002 -0.000013 4.758324 13 C -0.000024 -0.000002 0.000001 0.000000 0.000000 0.696107 14 H 0.000007 0.000001 0.000006 0.000000 0.000000 0.368938 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024943 16 H -0.000013 0.000000 0.000000 0.000000 0.000000 -0.035490 13 14 15 16 1 C -0.002432 -0.001888 -0.000113 0.000234 2 H 0.002029 -0.000183 -0.000066 0.000101 3 H 0.000078 0.003953 0.000005 0.000025 4 C -0.032575 -0.057386 0.005339 -0.013615 5 H 0.001487 -0.002378 -0.000224 0.000174 6 H -0.007222 0.005550 0.000047 0.007242 7 C -0.000024 0.000007 0.000002 -0.000013 8 C -0.000002 0.000001 0.000000 0.000000 9 H 0.000001 0.000006 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.696107 0.368938 -0.024943 -0.035490 13 C 4.993751 -0.049094 0.366701 0.370518 14 H -0.049094 0.610586 -0.008986 0.006652 15 H 0.366701 -0.008986 0.570552 -0.045748 16 H 0.370518 0.006652 -0.045748 0.575951 Mulliken atomic charges: 1 1 C -0.302923 2 H 0.150456 3 H 0.138893 4 C -0.302923 5 H 0.150457 6 H 0.138894 7 C -0.042728 8 C -0.339323 9 H 0.124223 10 H 0.137432 11 H 0.133969 12 C -0.042728 13 C -0.339323 14 H 0.124223 15 H 0.137432 16 H 0.133969 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013573 4 C -0.013573 7 C 0.081495 8 C -0.067922 12 C 0.081495 13 C -0.067922 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.1604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4335 YY= -35.6269 ZZ= -40.3330 XY= 0.1192 XZ= -1.2060 YZ= 0.2610 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3024 YY= 2.5042 ZZ= -2.2019 XY= 0.1192 XZ= -1.2060 YZ= 0.2610 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0002 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.9042 YYYY= -98.7788 ZZZZ= -86.3316 XXXY= 6.2958 XXXZ= -27.8051 YYYX= -0.9405 YYYZ= 0.2304 ZZZX= 0.1012 ZZZY= 1.1442 XXYY= -182.6308 XXZZ= -209.6560 YYZZ= -33.1645 XXYZ= -1.1651 YYXZ= -0.2582 ZZXY= 0.1614 N-N= 2.130976865204D+02 E-N=-9.683960465929D+02 KE= 2.325014256903D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.003641809 -0.008506172 0.012489970 2 1 -0.002843628 -0.002113286 -0.007755180 3 1 0.000975735 0.008107983 -0.001376209 4 6 -0.003641643 0.008506920 -0.012490904 5 1 0.002843627 0.002113398 0.007755527 6 1 -0.000975892 -0.008108692 0.001376292 7 6 -0.019034535 0.001575226 -0.007179650 8 6 0.010377169 0.004741772 0.002937982 9 1 0.000419880 -0.010248662 0.000314217 10 1 0.008663683 -0.004420404 0.002541589 11 1 0.000128108 0.010017882 -0.000022185 12 6 0.019034309 -0.001575209 0.007180530 13 6 -0.010377008 -0.004742643 -0.002937217 14 1 -0.000419637 0.010248634 -0.000314638 15 1 -0.008663851 0.004420429 -0.002541914 16 1 -0.000128127 -0.010017174 0.000021789 ------------------------------------------------------------------- Cartesian Forces: Max 0.019034535 RMS 0.007201878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022416004 RMS 0.005336266 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=-4.27044815D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02358258 RMS(Int)= 0.00008669 Iteration 2 RMS(Cart)= 0.00008922 RMS(Int)= 0.00001699 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05141 0.00849 0.00000 0.02373 0.02373 2.07514 R2 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R3 2.93427 0.00011 0.00000 0.00039 0.00039 2.93466 R4 2.85143 -0.00053 0.00000 -0.00166 -0.00166 2.84977 R5 2.05141 0.00849 0.00000 0.02373 0.02373 2.07514 R6 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R7 2.85143 -0.00053 0.00000 -0.00166 -0.00166 2.84977 R8 2.48713 0.02242 0.00000 0.03539 0.03539 2.52252 R9 2.03509 0.01026 0.00000 0.02787 0.02787 2.06296 R10 2.02839 0.01005 0.00000 0.02699 0.02699 2.05539 R11 2.03079 0.01002 0.00000 0.02702 0.02702 2.05780 R12 2.48713 0.02242 0.00000 0.03539 0.03539 2.52252 R13 2.03509 0.01026 0.00000 0.02787 0.02787 2.06296 R14 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R15 2.03079 0.01002 0.00000 0.02702 0.02702 2.05780 A1 1.87998 -0.00007 0.00000 -0.00961 -0.00963 1.87035 A2 1.89097 -0.00107 0.00000 -0.00497 -0.00499 1.88598 A3 1.91938 -0.00056 0.00000 -0.00058 -0.00059 1.91879 A4 1.90960 -0.00026 0.00000 0.00220 0.00217 1.91177 A5 1.91918 -0.00119 0.00000 -0.00421 -0.00428 1.91491 A6 1.94340 0.00305 0.00000 0.01633 0.01630 1.95970 A7 1.89097 -0.00107 0.00000 -0.00497 -0.00499 1.88598 A8 1.90960 -0.00026 0.00000 0.00220 0.00217 1.91177 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 1.91938 -0.00056 0.00000 -0.00058 -0.00059 1.91879 A12 1.91919 -0.00119 0.00000 -0.00421 -0.00428 1.91491 A13 2.17827 0.00158 0.00000 0.00703 0.00703 2.18530 A14 2.01597 -0.00049 0.00000 -0.00171 -0.00171 2.01426 A15 2.08880 -0.00109 0.00000 -0.00536 -0.00537 2.08344 A16 2.12699 0.00035 0.00000 0.00214 0.00214 2.12913 A17 2.12621 -0.00025 0.00000 -0.00149 -0.00149 2.12472 A18 2.02998 -0.00011 0.00000 -0.00065 -0.00065 2.02933 A19 2.17827 0.00158 0.00000 0.00703 0.00703 2.18530 A20 2.01597 -0.00049 0.00000 -0.00171 -0.00171 2.01426 A21 2.08880 -0.00109 0.00000 -0.00536 -0.00536 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 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 1.09647 0.00083 0.00000 0.01309 0.01311 1.10957 D3 -1.02865 0.00050 0.00000 0.00618 0.00616 -1.02249 D4 -1.09646 -0.00083 0.00000 -0.01309 -0.01311 -1.10957 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 1.01648 -0.00033 0.00000 -0.00691 -0.00695 1.00953 D7 1.02865 -0.00050 0.00000 -0.00618 -0.00616 1.02249 D8 -1.01648 0.00033 0.00000 0.00691 0.00695 -1.00953 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.18561 -0.00055 0.00000 -0.01536 -0.01536 2.17025 D11 -0.97416 -0.00062 0.00000 -0.01843 -0.01843 -0.99259 D12 0.11821 0.00060 0.00000 -0.00065 -0.00066 0.11755 D13 -3.04157 0.00053 0.00000 -0.00371 -0.00372 -3.04529 D14 -2.00134 -0.00029 0.00000 -0.01141 -0.01140 -2.01274 D15 1.12207 -0.00036 0.00000 -0.01448 -0.01446 1.10761 D16 2.00135 0.00029 0.00000 0.01141 0.01139 2.01274 D17 -1.12208 0.00036 0.00000 0.01449 0.01447 -1.10761 D18 -2.18560 0.00055 0.00000 0.01535 0.01536 -2.17025 D19 0.97416 0.00062 0.00000 0.01844 0.01844 0.99260 D20 -0.11820 -0.00060 0.00000 0.00064 0.00065 -0.11755 D21 3.04156 -0.00053 0.00000 0.00372 0.00373 3.04530 D22 3.12602 -0.00010 0.00000 -0.00335 -0.00334 3.12267 D23 -0.01906 -0.00009 0.00000 -0.00329 -0.00329 -0.02235 D24 0.00331 -0.00003 0.00000 -0.00021 -0.00021 0.00311 D25 3.14142 -0.00003 0.00000 -0.00015 -0.00015 3.14127 D26 -3.12603 0.00010 0.00000 0.00336 0.00336 -3.12267 D27 0.01906 0.00009 0.00000 0.00329 0.00328 0.02235 D28 -0.00331 0.00003 0.00000 0.00021 0.00021 -0.00310 D29 -3.14140 0.00003 0.00000 0.00013 0.00013 -3.14127 Item Value Threshold Converged? Maximum Force 0.022416 0.000450 NO RMS Force 0.005336 0.000300 NO Maximum Displacement 0.078274 0.001800 NO RMS Displacement 0.023548 0.001200 NO Predicted change in Energy=-2.162196D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551265 0.168972 -0.520070 2 1 0 0.216484 -0.193721 -1.501008 3 1 0 0.661033 1.257634 -0.597685 4 6 0 -0.551265 -0.168971 0.520072 5 1 0 -0.216485 0.193722 1.501010 6 1 0 -0.661034 -1.257634 0.597687 7 6 0 1.879407 -0.452448 -0.167886 8 6 0 2.986684 0.224020 0.145455 9 1 0 1.898223 -1.543924 -0.159055 10 1 0 3.914377 -0.279233 0.408401 11 1 0 3.011222 1.312682 0.148673 12 6 0 -1.879408 0.452448 0.167890 13 6 0 -2.986685 -0.224020 -0.145452 14 1 0 -1.898224 1.543924 0.159057 15 1 0 -3.914377 0.279232 -0.408400 16 1 0 -3.011221 -1.312682 -0.148672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098118 0.000000 3 H 1.096931 1.766366 0.000000 4 C 1.552957 2.162132 2.180425 0.000000 5 H 2.162132 3.057726 2.511268 1.098118 0.000000 6 H 2.180425 2.511268 3.082750 1.096931 1.766366 7 C 1.508031 2.146967 2.143255 2.542010 2.755996 8 C 2.525316 3.249517 2.651277 3.579367 3.478324 9 H 2.208765 2.540105 3.093827 2.889932 3.201128 10 H 3.517594 4.162639 3.736096 4.468399 4.299011 11 H 2.794043 3.577884 2.466468 3.876151 3.674095 12 C 2.542011 2.755996 2.772773 1.508031 2.146966 13 C 3.579367 3.478324 3.963037 2.525316 3.249517 14 H 2.889932 3.201128 2.684105 2.208765 2.540105 15 H 4.468398 4.299010 4.682678 3.517594 4.162639 16 H 3.876150 3.674094 4.504840 2.794043 3.577885 6 7 8 9 10 6 H 0.000000 7 C 2.772772 0.000000 8 C 3.963036 1.334861 0.000000 9 H 2.684105 1.091674 2.098356 0.000000 10 H 4.682678 2.122077 1.087665 2.446697 0.000000 11 H 4.504841 2.120589 1.088943 3.081178 1.848605 12 C 2.143255 3.880757 4.871503 4.285195 5.844754 13 C 2.651277 4.871503 5.997209 5.060105 6.923471 14 H 3.093827 4.285195 5.060106 4.903980 6.096918 15 H 3.736096 5.844753 6.923471 6.096917 7.891035 16 H 2.466468 4.965744 6.198616 4.914899 7.024404 11 12 13 14 15 11 H 0.000000 12 C 4.965746 0.000000 13 C 6.198617 1.334861 0.000000 14 H 4.914900 1.091674 2.098356 0.000000 15 H 7.024405 2.122077 1.087665 2.446697 0.000000 16 H 6.576531 2.120589 1.088943 3.081178 1.848605 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551502 -0.169824 0.519542 2 1 0 0.215844 0.188581 1.501756 3 1 0 0.663375 -1.258551 0.593144 4 6 0 -0.551502 0.169824 -0.519542 5 1 0 -0.215845 -0.188582 -1.501755 6 1 0 -0.663375 1.258550 -0.593144 7 6 0 1.878494 0.455479 0.169904 8 6 0 2.987140 -0.217668 -0.145739 9 1 0 1.895188 1.547015 0.165119 10 1 0 3.913898 0.288359 -0.406650 11 1 0 3.013797 -1.306261 -0.152985 12 6 0 -1.878494 -0.455479 -0.169905 13 6 0 -2.987141 0.217668 0.145739 14 1 0 -1.895188 -1.547015 -0.165118 15 1 0 -3.913897 -0.288358 0.406652 16 1 0 -3.013796 1.306261 0.152986 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8635301 1.3408396 1.3227257 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A 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 211.4189023767 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611612708 A.U. after 11 cycles Convg = 0.1793D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001052225 -0.001717370 0.002957148 2 1 0.000040751 0.000277301 -0.000764562 3 1 -0.000188176 0.000442863 -0.000374110 4 6 -0.001052290 0.001717471 -0.002957098 5 1 -0.000040679 -0.000277367 0.000764611 6 1 0.000188185 -0.000442893 0.000374145 7 6 -0.000955956 0.001787062 -0.000348076 8 6 -0.000548696 -0.000959655 -0.000244858 9 1 0.000668260 0.000003805 0.000372031 10 1 -0.000530937 -0.000032515 -0.000320141 11 1 -0.000347986 -0.000287521 -0.000045115 12 6 0.000955906 -0.001787080 0.000347911 13 6 0.000548853 0.000959658 0.000244645 14 1 -0.000668262 -0.000003793 -0.000371973 15 1 0.000530877 0.000032509 0.000320240 16 1 0.000347925 0.000287525 0.000045201 ------------------------------------------------------------------- Cartesian Forces: Max 0.002957148 RMS 0.000924724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001974383 RMS 0.000581517 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 0.30855 0.31460 Eigenvalues --- 0.34862 0.35331 0.35392 0.35424 0.36369 Eigenvalues --- 0.36373 0.36649 0.36699 0.36806 0.37728 Eigenvalues --- 0.62905 0.67105 RFO step: Lambda=-9.80205320D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01841. Iteration 1 RMS(Cart)= 0.00875864 RMS(Int)= 0.00003342 Iteration 2 RMS(Cart)= 0.00004570 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07514 0.00058 -0.00044 0.00252 0.00208 2.07723 R2 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R3 2.93466 -0.00152 -0.00001 -0.00542 -0.00543 2.92923 R4 2.84977 -0.00185 0.00003 -0.00584 -0.00581 2.84395 R5 2.07514 0.00058 -0.00044 0.00252 0.00208 2.07723 R6 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R7 2.84977 -0.00185 0.00003 -0.00584 -0.00581 2.84395 R8 2.52252 -0.00197 -0.00065 -0.00171 -0.00236 2.52016 R9 2.06296 0.00001 -0.00051 0.00110 0.00059 2.06356 R10 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 R11 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05756 R12 2.52252 -0.00197 -0.00065 -0.00171 -0.00236 2.52016 R13 2.06296 0.00001 -0.00051 0.00110 0.00059 2.06356 R14 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 R15 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05756 A1 1.87035 -0.00024 0.00018 -0.00540 -0.00522 1.86513 A2 1.88598 0.00012 0.00009 0.00115 0.00125 1.88723 A3 1.91879 -0.00021 0.00001 -0.00109 -0.00109 1.91771 A4 1.91177 -0.00009 -0.00004 0.00034 0.00030 1.91207 A5 1.91491 0.00003 0.00008 0.00121 0.00129 1.91620 A6 1.95970 0.00036 -0.00030 0.00336 0.00306 1.96276 A7 1.88598 0.00012 0.00009 0.00115 0.00125 1.88723 A8 1.91177 -0.00009 -0.00004 0.00034 0.00030 1.91207 A9 1.95970 0.00036 -0.00030 0.00336 0.00305 1.96276 A10 1.87035 -0.00024 0.00018 -0.00540 -0.00522 1.86513 A11 1.91879 -0.00021 0.00001 -0.00109 -0.00108 1.91771 A12 1.91491 0.00003 0.00008 0.00121 0.00129 1.91620 A13 2.18530 0.00000 -0.00013 0.00026 0.00013 2.18543 A14 2.01426 0.00077 0.00003 0.00467 0.00470 2.01896 A15 2.08344 -0.00076 0.00010 -0.00487 -0.00477 2.07867 A16 2.12913 -0.00018 -0.00004 -0.00105 -0.00110 2.12804 A17 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12310 A18 2.02933 0.00044 0.00001 0.00268 0.00269 2.03203 A19 2.18530 0.00000 -0.00013 0.00026 0.00013 2.18543 A20 2.01426 0.00077 0.00003 0.00467 0.00470 2.01896 A21 2.08344 -0.00076 0.00010 -0.00487 -0.00477 2.07867 A22 2.12913 -0.00018 -0.00004 -0.00105 -0.00110 2.12804 A23 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12310 A24 2.02933 0.00044 0.00001 0.00268 0.00269 2.03203 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 1.10957 0.00027 -0.00024 0.00560 0.00536 1.11493 D3 -1.02249 0.00005 -0.00011 0.00154 0.00143 -1.02106 D4 -1.10957 -0.00027 0.00024 -0.00560 -0.00536 -1.11493 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 1.00953 -0.00022 0.00013 -0.00406 -0.00393 1.00560 D7 1.02249 -0.00005 0.00011 -0.00154 -0.00143 1.02106 D8 -1.00953 0.00022 -0.00013 0.00406 0.00393 -1.00560 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 2.17025 -0.00035 0.00028 -0.02036 -0.02008 2.15017 D11 -0.99259 -0.00029 0.00034 -0.01718 -0.01684 -1.00943 D12 0.11755 0.00005 0.00001 -0.01386 -0.01385 0.10370 D13 -3.04529 0.00011 0.00007 -0.01068 -0.01061 -3.05590 D14 -2.01274 -0.00010 0.00021 -0.01743 -0.01723 -2.02997 D15 1.10761 -0.00005 0.00027 -0.01426 -0.01399 1.09362 D16 2.01274 0.00010 -0.00021 0.01743 0.01723 2.02997 D17 -1.10761 0.00005 -0.00027 0.01425 0.01399 -1.09362 D18 -2.17025 0.00035 -0.00028 0.02036 0.02008 -2.15016 D19 0.99260 0.00029 -0.00034 0.01718 0.01684 1.00943 D20 -0.11755 -0.00005 -0.00001 0.01386 0.01385 -0.10370 D21 3.04530 -0.00011 -0.00007 0.01068 0.01061 3.05590 D22 3.12267 0.00017 0.00006 0.00586 0.00591 3.12859 D23 -0.02235 0.00008 0.00006 0.00302 0.00308 -0.01927 D24 0.00311 0.00010 0.00000 0.00245 0.00246 0.00557 D25 3.14127 0.00001 0.00000 -0.00038 -0.00037 3.14090 D26 -3.12267 -0.00017 -0.00006 -0.00586 -0.00592 -3.12859 D27 0.02235 -0.00008 -0.00006 -0.00302 -0.00308 0.01927 D28 -0.00310 -0.00010 0.00000 -0.00245 -0.00246 -0.00557 D29 -3.14127 -0.00001 0.00000 0.00038 0.00037 -3.14090 Item Value Threshold Converged? Maximum Force 0.001974 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.025183 0.001800 NO RMS Displacement 0.008760 0.001200 NO Predicted change in Energy=-5.059835D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553898 0.171355 -0.514318 2 1 0 0.225561 -0.183386 -1.501557 3 1 0 0.662809 1.261309 -0.587576 4 6 0 -0.553898 -0.171355 0.514320 5 1 0 -0.225562 0.183386 1.501559 6 1 0 -0.662809 -1.261309 0.587577 7 6 0 1.878207 -0.450484 -0.161596 8 6 0 2.987733 0.223910 0.142812 9 1 0 1.899088 -1.542155 -0.145728 10 1 0 3.914944 -0.281392 0.401679 11 1 0 3.013674 1.312407 0.139413 12 6 0 -1.878207 0.450484 0.161598 13 6 0 -2.987733 -0.223910 -0.142810 14 1 0 -1.899089 1.542155 0.145731 15 1 0 -3.914944 0.281392 -0.401676 16 1 0 -3.013675 -1.312407 -0.139410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099221 0.000000 3 H 1.097829 1.764565 0.000000 4 C 1.550083 2.161356 2.178778 0.000000 5 H 2.161356 3.058879 2.513086 1.099221 0.000000 6 H 2.178778 2.513086 3.082507 1.097829 1.764566 7 C 1.504956 2.144312 2.142169 2.539667 2.755670 8 C 2.521534 3.240283 2.648572 3.582932 3.488996 9 H 2.209415 2.546609 3.095647 2.886503 3.194556 10 H 3.512928 4.152524 3.732952 4.471615 4.309239 11 H 2.789241 3.564233 2.461238 3.881968 3.690905 12 C 2.539667 2.755670 2.770462 1.504956 2.144312 13 C 3.582932 3.488997 3.966125 2.521535 3.240283 14 H 2.886503 3.194556 2.679540 2.209415 2.546609 15 H 4.471615 4.309239 4.685149 3.512928 4.152524 16 H 3.881969 3.690906 4.510144 2.789241 3.564232 6 7 8 9 10 6 H 0.000000 7 C 2.770462 0.000000 8 C 3.966125 1.333612 0.000000 9 H 2.679539 1.091987 2.094610 0.000000 10 H 4.685148 2.119945 1.087227 2.439847 0.000000 11 H 4.510144 2.118414 1.088811 3.077683 1.849666 12 C 2.142169 3.876448 4.871249 4.281708 5.844132 13 C 2.648572 4.871249 5.999026 5.061502 6.924357 14 H 3.095647 4.281708 5.061502 4.901436 6.098673 15 H 3.732952 5.844132 6.924357 6.098673 7.891087 16 H 2.461238 4.967284 6.201356 4.918136 7.025776 11 12 13 14 15 11 H 0.000000 12 C 4.967284 0.000000 13 C 6.201356 1.333612 0.000000 14 H 4.918137 1.091987 2.094610 0.000000 15 H 7.025776 2.119945 1.087227 2.439847 0.000000 16 H 6.579995 2.118414 1.088811 3.077683 1.849666 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.554205 -0.182956 0.509974 2 1 0 0.224876 0.146079 1.505748 3 1 0 0.665630 -1.274153 0.555818 4 6 0 -0.554205 0.182956 -0.509974 5 1 0 -0.224876 -0.146080 -1.505748 6 1 0 -0.665630 1.274153 -0.555818 7 6 0 1.877130 0.450621 0.173312 8 6 0 2.988269 -0.213334 -0.147708 9 1 0 1.895482 1.542392 0.184913 10 1 0 3.914350 0.300464 -0.393568 11 1 0 3.016734 -1.301509 -0.171683 12 6 0 -1.877130 -0.450621 -0.173311 13 6 0 -2.988269 0.213334 0.147708 14 1 0 -1.895483 -1.542391 -0.184913 15 1 0 -3.914350 -0.300463 0.393567 16 1 0 -3.016734 1.301509 0.171682 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0033725 1.3411157 1.3222526 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A 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 211.5715721071 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611681427 A.U. after 10 cycles Convg = 0.5092D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000117688 -0.000548236 0.000956291 2 1 0.000044324 0.000187565 -0.000189569 3 1 -0.000017318 -0.000017179 -0.000094039 4 6 -0.000117683 0.000548228 -0.000956328 5 1 -0.000044338 -0.000187567 0.000189564 6 1 0.000017322 0.000017178 0.000094046 7 6 -0.000287155 0.000294414 -0.000191305 8 6 0.000277064 -0.000057100 -0.000120397 9 1 0.000115983 0.000135023 0.000179450 10 1 -0.000231308 0.000049197 -0.000102246 11 1 -0.000071292 -0.000189604 0.000046809 12 6 0.000287129 -0.000294407 0.000191365 13 6 -0.000277040 0.000057121 0.000120444 14 1 -0.000115977 -0.000135023 -0.000179477 15 1 0.000231314 -0.000049201 0.000102220 16 1 0.000071287 0.000189591 -0.000046830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000956328 RMS 0.000272733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000404818 RMS 0.000140992 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= -6.87D-05 DEPred=-5.06D-05 R= 1.36D+00 SS= 1.41D+00 RLast= 5.90D-02 DXNew= 5.6576D-01 1.7697D-01 Trust test= 1.36D+00 RLast= 5.90D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00472 0.00648 0.01704 0.01707 Eigenvalues --- 0.03150 0.03198 0.03198 0.03221 0.04059 Eigenvalues --- 0.04060 0.04986 0.05405 0.09174 0.09291 Eigenvalues --- 0.12813 0.12884 0.15539 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21293 0.21948 Eigenvalues --- 0.22000 0.22035 0.27172 0.31460 0.31900 Eigenvalues --- 0.35069 0.35331 0.35424 0.35485 0.36369 Eigenvalues --- 0.36432 0.36649 0.36713 0.36806 0.37327 Eigenvalues --- 0.62905 0.68188 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.69747126D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50482 -0.50482 Iteration 1 RMS(Cart)= 0.01149908 RMS(Int)= 0.00004696 Iteration 2 RMS(Cart)= 0.00006620 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000284 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07723 0.00010 0.00105 -0.00004 0.00101 2.07824 R2 2.07460 -0.00001 0.00086 -0.00039 0.00047 2.07506 R3 2.92923 -0.00040 -0.00274 -0.00034 -0.00308 2.92616 R4 2.84395 -0.00031 -0.00293 0.00053 -0.00240 2.84155 R5 2.07723 0.00010 0.00105 -0.00004 0.00101 2.07824 R6 2.07460 -0.00001 0.00086 -0.00039 0.00047 2.07506 R7 2.84395 -0.00031 -0.00293 0.00053 -0.00240 2.84155 R8 2.52016 -0.00016 -0.00119 0.00085 -0.00034 2.51982 R9 2.06356 -0.00013 0.00030 -0.00042 -0.00013 2.06343 R10 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R11 2.05756 -0.00019 -0.00013 -0.00040 -0.00052 2.05703 R12 2.52016 -0.00016 -0.00119 0.00085 -0.00034 2.51982 R13 2.06356 -0.00013 0.00030 -0.00042 -0.00013 2.06343 R14 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R15 2.05756 -0.00019 -0.00013 -0.00040 -0.00052 2.05703 A1 1.86513 -0.00006 -0.00264 -0.00138 -0.00402 1.86111 A2 1.88723 -0.00004 0.00063 -0.00018 0.00044 1.88767 A3 1.91771 -0.00010 -0.00055 -0.00008 -0.00063 1.91707 A4 1.91207 -0.00003 0.00015 0.00041 0.00056 1.91263 A5 1.91620 -0.00012 0.00065 -0.00111 -0.00047 1.91573 A6 1.96276 0.00033 0.00154 0.00219 0.00372 1.96648 A7 1.88723 -0.00004 0.00063 -0.00018 0.00044 1.88767 A8 1.91207 -0.00003 0.00015 0.00041 0.00056 1.91263 A9 1.96276 0.00033 0.00154 0.00219 0.00372 1.96648 A10 1.86513 -0.00006 -0.00264 -0.00138 -0.00402 1.86111 A11 1.91771 -0.00010 -0.00055 -0.00008 -0.00063 1.91707 A12 1.91620 -0.00012 0.00065 -0.00111 -0.00047 1.91573 A13 2.18543 0.00015 0.00006 0.00106 0.00112 2.18655 A14 2.01896 0.00009 0.00237 -0.00057 0.00180 2.02075 A15 2.07867 -0.00024 -0.00241 -0.00048 -0.00289 2.07578 A16 2.12804 -0.00006 -0.00055 -0.00019 -0.00075 2.12729 A17 2.12310 -0.00002 -0.00081 0.00035 -0.00046 2.12264 A18 2.03203 0.00008 0.00136 -0.00014 0.00122 2.03325 A19 2.18543 0.00015 0.00006 0.00106 0.00112 2.18655 A20 2.01896 0.00009 0.00237 -0.00057 0.00180 2.02075 A21 2.07867 -0.00024 -0.00241 -0.00048 -0.00289 2.07578 A22 2.12804 -0.00006 -0.00055 -0.00019 -0.00075 2.12729 A23 2.12310 -0.00002 -0.00081 0.00035 -0.00046 2.12264 A24 2.03203 0.00008 0.00136 -0.00014 0.00122 2.03325 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.11493 0.00011 0.00271 0.00153 0.00424 1.11917 D3 -1.02106 0.00006 0.00072 0.00116 0.00189 -1.01918 D4 -1.11493 -0.00011 -0.00271 -0.00153 -0.00424 -1.11917 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.00560 -0.00006 -0.00198 -0.00036 -0.00235 1.00325 D7 1.02106 -0.00006 -0.00072 -0.00116 -0.00189 1.01918 D8 -1.00560 0.00006 0.00198 0.00036 0.00235 -1.00325 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.15017 -0.00019 -0.01014 -0.01404 -0.02418 2.12599 D11 -1.00943 -0.00017 -0.00850 -0.01384 -0.02233 -1.03177 D12 0.10370 0.00002 -0.00699 -0.01165 -0.01864 0.08506 D13 -3.05590 0.00003 -0.00535 -0.01145 -0.01680 -3.07270 D14 -2.02997 -0.00009 -0.00870 -0.01288 -0.02158 -2.05155 D15 1.09362 -0.00007 -0.00706 -0.01268 -0.01974 1.07388 D16 2.02997 0.00009 0.00870 0.01288 0.02158 2.05155 D17 -1.09362 0.00007 0.00706 0.01268 0.01974 -1.07388 D18 -2.15016 0.00019 0.01014 0.01403 0.02417 -2.12599 D19 1.00943 0.00017 0.00850 0.01384 0.02233 1.03177 D20 -0.10370 -0.00002 0.00699 0.01164 0.01864 -0.08506 D21 3.05590 -0.00003 0.00535 0.01145 0.01680 3.07270 D22 3.12859 0.00004 0.00299 -0.00012 0.00286 3.13145 D23 -0.01927 0.00006 0.00156 0.00222 0.00377 -0.01549 D24 0.00557 0.00002 0.00124 -0.00033 0.00092 0.00649 D25 3.14090 0.00005 -0.00019 0.00202 0.00183 -3.14045 D26 -3.12859 -0.00004 -0.00299 0.00012 -0.00286 -3.13145 D27 0.01927 -0.00006 -0.00155 -0.00222 -0.00377 0.01549 D28 -0.00557 -0.00002 -0.00124 0.00033 -0.00092 -0.00649 D29 -3.14090 -0.00005 0.00019 -0.00202 -0.00183 3.14045 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.031483 0.001800 NO RMS Displacement 0.011491 0.001200 NO Predicted change in Energy=-1.665333D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557410 0.174916 -0.508061 2 1 0 0.236052 -0.170095 -1.501619 3 1 0 0.666256 1.265589 -0.574069 4 6 0 -0.557410 -0.174916 0.508063 5 1 0 -0.236052 0.170095 1.501621 6 1 0 -0.666257 -1.265589 0.574071 7 6 0 1.879809 -0.447565 -0.154727 8 6 0 2.993568 0.224488 0.138400 9 1 0 1.899195 -1.539011 -0.129069 10 1 0 3.919427 -0.283137 0.395733 11 1 0 3.023154 1.312565 0.127338 12 6 0 -1.879810 0.447565 0.154730 13 6 0 -2.993569 -0.224488 -0.138398 14 1 0 -1.899195 1.539011 0.129071 15 1 0 -3.919427 0.283138 -0.395731 16 1 0 -3.023155 -1.312565 -0.127336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099755 0.000000 3 H 1.098077 1.762558 0.000000 4 C 1.548455 2.160654 2.177940 0.000000 5 H 2.160654 3.059095 2.514510 1.099755 0.000000 6 H 2.177940 2.514509 3.082316 1.098077 1.762558 7 C 1.503684 2.143139 2.140900 2.540407 2.757148 8 C 2.520959 3.232531 2.647241 3.592440 3.505964 9 H 2.209427 2.554187 3.095795 2.881250 3.184254 10 H 3.511383 4.144873 3.731245 4.479553 4.323935 11 H 2.788884 3.552425 2.459502 3.895894 3.717031 12 C 2.540407 2.757148 2.771779 1.503684 2.143139 13 C 3.592440 3.505964 3.975482 2.520959 3.232531 14 H 2.881250 3.184254 2.674080 2.209427 2.554187 15 H 4.479553 4.323935 4.693133 3.511383 4.144873 16 H 3.895894 3.717031 4.523074 2.788884 3.552425 6 7 8 9 10 6 H 0.000000 7 C 2.771779 0.000000 8 C 3.975482 1.333431 0.000000 9 H 2.674081 1.091920 2.092635 0.000000 10 H 4.693134 2.118981 1.086792 2.435974 0.000000 11 H 4.523074 2.117748 1.088535 3.075795 1.849759 12 C 2.140900 3.877081 4.878508 4.278774 5.850056 13 C 2.647241 4.878508 6.010325 5.066281 6.933847 14 H 3.095795 4.278774 5.066280 4.895777 6.103089 15 H 3.731245 5.850055 6.933847 6.103089 7.899032 16 H 2.459502 4.978758 6.215634 4.927556 7.037951 11 12 13 14 15 11 H 0.000000 12 C 4.978758 0.000000 13 C 6.215634 1.333431 0.000000 14 H 4.927556 1.091920 2.092635 0.000000 15 H 7.037951 2.118981 1.086792 2.435974 0.000000 16 H 6.596516 2.117748 1.088535 3.075795 1.849758 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557982 -0.198811 0.498556 2 1 0 0.235592 0.094144 1.508360 3 1 0 0.670256 -1.291083 0.508948 4 6 0 -0.557982 0.198811 -0.498556 5 1 0 -0.235592 -0.094143 -1.508360 6 1 0 -0.670256 1.291084 -0.508948 7 6 0 1.878402 0.445003 0.177527 8 6 0 2.994252 -0.207751 -0.149322 9 1 0 1.894359 1.536396 0.207486 10 1 0 3.918498 0.315225 -0.380369 11 1 0 3.027255 -1.294881 -0.193682 12 6 0 -1.878402 -0.445003 -0.177527 13 6 0 -2.994252 0.207751 0.149322 14 1 0 -1.894359 -1.536396 -0.207485 15 1 0 -3.918498 -0.315225 0.380369 16 1 0 -3.027256 1.294881 0.193682 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1687585 1.3376195 1.3179256 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A 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 211.5518552030 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611703535 A.U. after 10 cycles Convg = 0.4004D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000340488 0.000224967 -0.000256868 2 1 0.000066797 0.000007286 0.000050346 3 1 0.000024320 -0.000066868 0.000082310 4 6 0.000340486 -0.000224979 0.000256902 5 1 -0.000066792 -0.000007282 -0.000050349 6 1 -0.000024323 0.000066883 -0.000082317 7 6 0.000196451 -0.000253971 0.000143200 8 6 0.000036280 0.000157446 -0.000070527 9 1 -0.000115701 0.000030680 0.000013425 10 1 0.000039327 -0.000000437 -0.000022773 11 1 0.000049514 -0.000000598 0.000031029 12 6 -0.000196426 0.000253965 -0.000143246 13 6 -0.000036302 -0.000157440 0.000070507 14 1 0.000115695 -0.000030682 -0.000013406 15 1 -0.000039327 0.000000436 0.000022785 16 1 -0.000049511 0.000000594 -0.000031019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340488 RMS 0.000133243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000237160 RMS 0.000065794 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= -2.21D-05 DEPred=-1.67D-05 R= 1.33D+00 SS= 1.41D+00 RLast= 7.32D-02 DXNew= 5.6576D-01 2.1967D-01 Trust test= 1.33D+00 RLast= 7.32D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00319 0.00648 0.01694 0.01704 Eigenvalues --- 0.03132 0.03198 0.03198 0.03223 0.04028 Eigenvalues --- 0.04032 0.05394 0.05426 0.09187 0.09334 Eigenvalues --- 0.12841 0.12913 0.15939 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16901 0.21810 0.21943 Eigenvalues --- 0.22000 0.22045 0.27196 0.31460 0.33738 Eigenvalues --- 0.35302 0.35331 0.35424 0.35871 0.36369 Eigenvalues --- 0.36538 0.36649 0.36762 0.36806 0.37489 Eigenvalues --- 0.62905 0.69695 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.42855525D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37159 -0.49673 0.12514 Iteration 1 RMS(Cart)= 0.00632022 RMS(Int)= 0.00001335 Iteration 2 RMS(Cart)= 0.00001967 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 R2 2.07506 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R3 2.92616 0.00000 -0.00046 -0.00038 -0.00084 2.92532 R4 2.84155 0.00024 -0.00017 0.00037 0.00021 2.84176 R5 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 R6 2.07506 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R7 2.84155 0.00024 -0.00017 0.00037 0.00021 2.84176 R8 2.51982 0.00017 0.00017 -0.00003 0.00014 2.51996 R9 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R10 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R11 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R12 2.51982 0.00017 0.00017 -0.00003 0.00014 2.51996 R13 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R14 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R15 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 A1 1.86111 0.00002 -0.00084 0.00066 -0.00018 1.86094 A2 1.88767 0.00003 0.00001 0.00042 0.00043 1.88810 A3 1.91707 -0.00001 -0.00010 -0.00045 -0.00055 1.91652 A4 1.91263 0.00002 0.00017 0.00015 0.00032 1.91295 A5 1.91573 -0.00001 -0.00034 0.00007 -0.00026 1.91546 A6 1.96648 -0.00004 0.00100 -0.00077 0.00023 1.96671 A7 1.88767 0.00003 0.00001 0.00042 0.00043 1.88810 A8 1.91263 0.00002 0.00017 0.00015 0.00032 1.91295 A9 1.96648 -0.00004 0.00100 -0.00077 0.00023 1.96671 A10 1.86111 0.00002 -0.00084 0.00066 -0.00018 1.86094 A11 1.91707 -0.00001 -0.00010 -0.00045 -0.00055 1.91652 A12 1.91573 -0.00001 -0.00034 0.00007 -0.00026 1.91546 A13 2.18655 0.00000 0.00040 -0.00029 0.00011 2.18666 A14 2.02075 -0.00011 0.00008 -0.00035 -0.00027 2.02048 A15 2.07578 0.00011 -0.00048 0.00067 0.00019 2.07597 A16 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A17 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A18 2.03325 -0.00005 0.00011 -0.00014 -0.00003 2.03322 A19 2.18655 0.00000 0.00040 -0.00029 0.00011 2.18666 A20 2.02075 -0.00011 0.00008 -0.00035 -0.00027 2.02048 A21 2.07578 0.00011 -0.00048 0.00067 0.00019 2.07597 A22 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A23 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A24 2.03325 -0.00005 0.00011 -0.00014 -0.00003 2.03322 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.11917 -0.00005 0.00090 -0.00110 -0.00020 1.11897 D3 -1.01918 -0.00003 0.00052 -0.00077 -0.00025 -1.01943 D4 -1.11917 0.00005 -0.00090 0.00110 0.00020 -1.11897 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 1.00325 0.00003 -0.00038 0.00033 -0.00005 1.00320 D7 1.01918 0.00003 -0.00052 0.00077 0.00025 1.01943 D8 -1.00325 -0.00003 0.00038 -0.00033 0.00005 -1.00320 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 2.12599 -0.00004 -0.00647 -0.00623 -0.01270 2.11329 D11 -1.03177 -0.00002 -0.00619 -0.00424 -0.01043 -1.04220 D12 0.08506 -0.00005 -0.00519 -0.00682 -0.01201 0.07305 D13 -3.07270 -0.00003 -0.00491 -0.00482 -0.00973 -3.08243 D14 -2.05155 -0.00005 -0.00586 -0.00653 -0.01239 -2.06393 D15 1.07388 -0.00003 -0.00558 -0.00453 -0.01011 1.06377 D16 2.05155 0.00005 0.00586 0.00653 0.01239 2.06393 D17 -1.07388 0.00003 0.00558 0.00453 0.01011 -1.06377 D18 -2.12599 0.00004 0.00647 0.00623 0.01270 -2.11329 D19 1.03177 0.00002 0.00619 0.00423 0.01043 1.04220 D20 -0.08506 0.00005 0.00519 0.00682 0.01201 -0.07305 D21 3.07270 0.00003 0.00492 0.00482 0.00973 3.08243 D22 3.13145 0.00003 0.00032 0.00239 0.00271 3.13416 D23 -0.01549 0.00003 0.00102 0.00116 0.00218 -0.01332 D24 0.00649 0.00001 0.00003 0.00034 0.00037 0.00686 D25 -3.14045 0.00000 0.00073 -0.00088 -0.00016 -3.14061 D26 -3.13145 -0.00003 -0.00032 -0.00239 -0.00271 -3.13416 D27 0.01549 -0.00003 -0.00102 -0.00116 -0.00218 0.01332 D28 -0.00649 -0.00001 -0.00003 -0.00034 -0.00037 -0.00686 D29 3.14045 0.00000 -0.00073 0.00089 0.00016 3.14061 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.016685 0.001800 NO RMS Displacement 0.006318 0.001200 NO Predicted change in Energy=-2.584579D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558908 0.177383 -0.505213 2 1 0 0.241568 -0.163296 -1.501598 3 1 0 0.667780 1.268334 -0.566155 4 6 0 -0.558908 -0.177383 0.505215 5 1 0 -0.241568 0.163296 1.501600 6 1 0 -0.667780 -1.268334 0.566157 7 6 0 1.880576 -0.446114 -0.150476 8 6 0 2.996647 0.224974 0.136332 9 1 0 1.897648 -1.537464 -0.120239 10 1 0 3.922193 -0.283732 0.392611 11 1 0 3.028797 1.312896 0.120460 12 6 0 -1.880577 0.446114 0.150478 13 6 0 -2.996647 -0.224974 -0.136330 14 1 0 -1.897649 1.537464 0.120241 15 1 0 -3.922193 0.283732 -0.392608 16 1 0 -3.028797 -1.312896 -0.120457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099795 0.000000 3 H 1.098062 1.762462 0.000000 4 C 1.548011 2.160615 2.177773 0.000000 5 H 2.160615 3.059294 2.514683 1.099795 0.000000 6 H 2.177773 2.514683 3.082293 1.098062 1.762462 7 C 1.503793 2.142863 2.140793 2.540321 2.757578 8 C 2.521193 3.228626 2.646830 3.597212 3.514797 9 H 2.209328 2.557165 3.095790 2.876748 3.177923 10 H 3.511467 4.141199 3.730864 4.483777 4.332043 11 H 2.789482 3.546668 2.459233 3.903921 3.731543 12 C 2.540321 2.757577 2.771954 1.503793 2.142863 13 C 3.597212 3.514797 3.980294 2.521193 3.228626 14 H 2.876748 3.177923 2.669268 2.209328 2.557165 15 H 4.483777 4.332043 4.697596 3.511467 4.141199 16 H 3.903921 3.731544 4.530571 2.789482 3.546668 6 7 8 9 10 6 H 0.000000 7 C 2.771954 0.000000 8 C 3.980294 1.333503 0.000000 9 H 2.669268 1.091902 2.092801 0.000000 10 H 4.697596 2.118846 1.086782 2.435906 0.000000 11 H 4.530571 2.118002 1.088512 3.076034 1.849714 12 C 2.140793 3.877230 4.882255 4.275845 5.853498 13 C 2.646830 4.882255 6.016342 5.067249 6.939278 14 H 3.095790 4.275845 5.067249 4.890531 6.104219 15 H 3.730864 5.853498 6.939278 6.104219 7.903985 16 H 2.459233 4.985395 6.223902 4.931561 7.045472 11 12 13 14 15 11 H 0.000000 12 C 4.985395 0.000000 13 C 6.223902 1.333503 0.000000 14 H 4.931561 1.091902 2.092801 0.000000 15 H 7.045472 2.118846 1.086782 2.435906 0.000000 16 H 6.606608 2.118002 1.088512 3.076034 1.849714 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559584 -0.207646 0.492782 2 1 0 0.241055 0.066701 1.509060 3 1 0 0.672457 -1.299847 0.483043 4 6 0 -0.559584 0.207646 -0.492782 5 1 0 -0.241055 -0.066701 -1.509060 6 1 0 -0.672457 1.299847 -0.483043 7 6 0 1.878937 0.442328 0.179358 8 6 0 2.997443 -0.204710 -0.150061 9 1 0 1.892007 1.533404 0.219785 10 1 0 3.921104 0.322894 -0.372730 11 1 0 3.033582 -1.291255 -0.204593 12 6 0 -1.878937 -0.442328 -0.179358 13 6 0 -2.997443 0.204710 0.150061 14 1 0 -1.892007 -1.533404 -0.219785 15 1 0 -3.921104 -0.322894 0.372729 16 1 0 -3.033582 1.291255 0.204592 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2453501 1.3358271 1.3156316 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A 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 211.5177943856 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=19759229. SCF Done: E(RB3LYP) = -234.611708791 A.U. after 8 cycles Convg = 0.6975D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000194429 0.000192831 -0.000231770 2 1 0.000034059 -0.000012974 0.000056331 3 1 0.000016137 -0.000051377 0.000060732 4 6 0.000194442 -0.000192848 0.000231749 5 1 -0.000034073 0.000012984 -0.000056340 6 1 -0.000016136 0.000051377 -0.000060735 7 6 0.000237524 -0.000136686 0.000050045 8 6 -0.000030406 0.000050757 -0.000068038 9 1 -0.000085159 0.000017004 0.000003239 10 1 0.000044621 0.000006759 0.000021825 11 1 0.000025662 0.000005772 0.000022223 12 6 -0.000237528 0.000136692 -0.000049994 13 6 0.000030390 -0.000050756 0.000068076 14 1 0.000085161 -0.000017005 -0.000003257 15 1 -0.000044610 -0.000006758 -0.000021845 16 1 -0.000025653 -0.000005774 -0.000022240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237528 RMS 0.000099328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000205585 RMS 0.000048530 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= -5.26D-06 DEPred=-2.58D-06 R= 2.03D+00 SS= 1.41D+00 RLast= 3.95D-02 DXNew= 5.6576D-01 1.1839D-01 Trust test= 2.03D+00 RLast= 3.95D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.00230 0.00648 0.01704 0.01749 Eigenvalues --- 0.03144 0.03198 0.03198 0.03297 0.04026 Eigenvalues --- 0.04029 0.05347 0.05392 0.09189 0.09338 Eigenvalues --- 0.12843 0.12913 0.15979 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16210 0.21787 0.21943 Eigenvalues --- 0.22000 0.22074 0.27528 0.31460 0.32634 Eigenvalues --- 0.35128 0.35331 0.35424 0.35461 0.36369 Eigenvalues --- 0.36418 0.36649 0.36708 0.36806 0.37818 Eigenvalues --- 0.62905 0.68570 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.51542729D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50339 -0.45583 -0.16092 0.11336 Iteration 1 RMS(Cart)= 0.00314500 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000462 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R2 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R3 2.92532 0.00009 0.00005 0.00009 0.00014 2.92545 R4 2.84176 0.00021 0.00065 0.00013 0.00078 2.84254 R5 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R6 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R7 2.84176 0.00021 0.00065 0.00013 0.00078 2.84254 R8 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R9 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R10 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R11 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R12 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R13 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R14 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R15 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 A1 1.86094 0.00003 0.00031 0.00025 0.00056 1.86150 A2 1.88810 0.00000 0.00010 0.00009 0.00018 1.88828 A3 1.91652 -0.00001 -0.00019 -0.00025 -0.00043 1.91609 A4 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A5 1.91546 -0.00001 -0.00030 0.00007 -0.00023 1.91523 A6 1.96671 -0.00001 -0.00005 -0.00011 -0.00016 1.96655 A7 1.88810 0.00000 0.00010 0.00009 0.00018 1.88828 A8 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A9 1.96671 -0.00001 -0.00005 -0.00011 -0.00016 1.96655 A10 1.86094 0.00003 0.00031 0.00025 0.00056 1.86150 A11 1.91652 -0.00001 -0.00019 -0.00025 -0.00043 1.91609 A12 1.91546 -0.00001 -0.00030 0.00007 -0.00023 1.91523 A13 2.18666 0.00000 0.00009 -0.00010 -0.00001 2.18665 A14 2.02048 -0.00008 -0.00058 -0.00005 -0.00063 2.01985 A15 2.07597 0.00008 0.00050 0.00014 0.00064 2.07661 A16 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12701 A17 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A18 2.03322 -0.00004 -0.00026 -0.00001 -0.00028 2.03294 A19 2.18666 0.00000 0.00009 -0.00010 -0.00001 2.18665 A20 2.02048 -0.00008 -0.00058 -0.00005 -0.00063 2.01985 A21 2.07597 0.00008 0.00050 0.00014 0.00064 2.07661 A22 2.12696 0.00002 -0.00008 0.00013 0.00006 2.12701 A23 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A24 2.03322 -0.00004 -0.00026 -0.00001 -0.00028 2.03294 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.11897 -0.00004 -0.00051 -0.00033 -0.00083 1.11814 D3 -1.01943 -0.00002 -0.00020 -0.00032 -0.00052 -1.01995 D4 -1.11897 0.00004 0.00051 0.00033 0.00083 -1.11814 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.00320 0.00002 0.00031 0.00000 0.00031 1.00351 D7 1.01943 0.00002 0.00020 0.00032 0.00052 1.01995 D8 -1.00320 -0.00002 -0.00031 0.00000 -0.00031 -1.00351 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.11329 0.00000 -0.00527 -0.00038 -0.00565 2.10764 D11 -1.04220 -0.00001 -0.00440 -0.00130 -0.00570 -1.04790 D12 0.07305 -0.00002 -0.00536 -0.00058 -0.00594 0.06711 D13 -3.08243 -0.00003 -0.00450 -0.00150 -0.00599 -3.08843 D14 -2.06393 -0.00001 -0.00531 -0.00052 -0.00582 -2.06976 D15 1.06377 -0.00002 -0.00444 -0.00143 -0.00588 1.05789 D16 2.06393 0.00001 0.00531 0.00052 0.00582 2.06976 D17 -1.06377 0.00002 0.00444 0.00144 0.00588 -1.05789 D18 -2.11329 0.00000 0.00527 0.00038 0.00565 -2.10764 D19 1.04220 0.00001 0.00440 0.00130 0.00570 1.04790 D20 -0.07305 0.00002 0.00536 0.00058 0.00594 -0.06711 D21 3.08243 0.00003 0.00450 0.00150 0.00599 3.08843 D22 3.13416 -0.00002 0.00083 -0.00101 -0.00018 3.13398 D23 -0.01332 0.00001 0.00093 -0.00016 0.00077 -0.01254 D24 0.00686 -0.00001 -0.00005 -0.00006 -0.00011 0.00675 D25 -3.14061 0.00002 0.00005 0.00079 0.00084 -3.13977 D26 -3.13416 0.00002 -0.00083 0.00101 0.00018 -3.13398 D27 0.01332 -0.00001 -0.00093 0.00016 -0.00077 0.01254 D28 -0.00686 0.00001 0.00005 0.00006 0.00011 -0.00675 D29 3.14061 -0.00002 -0.00005 -0.00079 -0.00084 3.13977 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.008295 0.001800 NO RMS Displacement 0.003145 0.001200 NO Predicted change in Energy=-7.927302D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559522 0.178809 -0.504084 2 1 0 0.243998 -0.159911 -1.501618 3 1 0 0.668431 1.269822 -0.562057 4 6 0 -0.559523 -0.178809 0.504087 5 1 0 -0.243999 0.159911 1.501620 6 1 0 -0.668432 -1.269822 0.562059 7 6 0 1.881201 -0.445410 -0.148898 8 6 0 2.998333 0.225191 0.134975 9 1 0 1.896375 -1.536673 -0.115850 10 1 0 3.923601 -0.283842 0.391874 11 1 0 3.031746 1.313035 0.116883 12 6 0 -1.881201 0.445410 0.148900 13 6 0 -2.998334 -0.225191 -0.134972 14 1 0 -1.896375 1.536673 0.115852 15 1 0 -3.923602 0.283842 -0.391871 16 1 0 -3.031747 -1.313035 -0.116881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099709 0.000000 3 H 1.097967 1.762684 0.000000 4 C 1.548083 2.160753 2.177858 0.000000 5 H 2.160753 3.059390 2.514597 1.099709 0.000000 6 H 2.177858 2.514597 3.082310 1.097967 1.762684 7 C 1.504208 2.142847 2.140919 2.540590 2.758097 8 C 2.521576 3.226933 2.646800 3.599694 3.519190 9 H 2.209248 2.558549 3.095700 2.873943 3.174241 10 H 3.511953 4.140066 3.730950 4.485758 4.335591 11 H 2.789975 3.544101 2.459286 3.908035 3.738676 12 C 2.540590 2.758097 2.772317 1.504208 2.142847 13 C 3.599694 3.519190 3.982792 2.521576 3.226933 14 H 2.873943 3.174241 2.666271 2.209248 2.558549 15 H 4.485758 4.335591 4.699775 3.511953 4.140066 16 H 3.908035 3.738676 4.534385 2.789975 3.544101 6 7 8 9 10 6 H 0.000000 7 C 2.772317 0.000000 8 C 3.982792 1.333519 0.000000 9 H 2.666271 1.091868 2.093177 0.000000 10 H 4.699775 2.118947 1.086846 2.436599 0.000000 11 H 4.534385 2.118142 1.088507 3.076373 1.849606 12 C 2.140919 3.877875 4.884521 4.274205 5.855474 13 C 2.646800 4.884521 6.019612 5.067398 6.942204 14 H 3.095700 4.274205 5.067397 4.887135 6.104309 15 H 3.730950 5.855474 6.942203 6.104309 7.906650 16 H 2.459286 4.989073 6.228277 4.933193 7.049464 11 12 13 14 15 11 H 0.000000 12 C 4.989073 0.000000 13 C 6.228277 1.333519 0.000000 14 H 4.933193 1.091868 2.093177 0.000000 15 H 7.049464 2.118947 1.086846 2.436599 0.000000 16 H 6.611871 2.118142 1.088507 3.076373 1.849606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560299 -0.212146 0.490101 2 1 0 0.243597 0.053226 1.509236 3 1 0 0.673512 -1.304077 0.470026 4 6 0 -0.560299 0.212146 -0.490101 5 1 0 -0.243597 -0.053226 -1.509236 6 1 0 -0.673512 1.304077 -0.470026 7 6 0 1.879456 0.441044 0.180569 8 6 0 2.999176 -0.203168 -0.150325 9 1 0 1.890328 1.531932 0.225539 10 1 0 3.922394 0.326552 -0.370097 11 1 0 3.036875 -1.289386 -0.209963 12 6 0 -1.879456 -0.441044 -0.180569 13 6 0 -2.999176 0.203168 0.150325 14 1 0 -1.890328 -1.531932 -0.225539 15 1 0 -3.922394 -0.326552 0.370097 16 1 0 -3.036875 1.289386 0.209963 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773223 1.3347691 1.3143451 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A 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 211.4859780802 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=19759229. SCF Done: E(RB3LYP) = -234.611710350 A.U. after 8 cycles Convg = 0.4441D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000015729 0.000016314 -0.000036444 2 1 -0.000008618 0.000003788 0.000002140 3 1 0.000000830 -0.000003860 0.000009044 4 6 0.000015725 -0.000016309 0.000036454 5 1 0.000008623 -0.000003790 -0.000002137 6 1 -0.000000831 0.000003861 -0.000009044 7 6 0.000022772 0.000006455 0.000027971 8 6 -0.000015076 -0.000013660 0.000005758 9 1 -0.000008800 -0.000001407 -0.000017381 10 1 0.000009789 0.000007618 -0.000010141 11 1 0.000002479 0.000005753 -0.000005328 12 6 -0.000022768 -0.000006458 -0.000027992 13 6 0.000015076 0.000013657 -0.000005773 14 1 0.000008800 0.000001406 0.000017390 15 1 -0.000009791 -0.000007617 0.000010149 16 1 -0.000002480 -0.000005752 0.000005334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036454 RMS 0.000013737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015437 RMS 0.000006674 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= -1.56D-06 DEPred=-7.93D-07 R= 1.97D+00 SS= 1.41D+00 RLast= 2.04D-02 DXNew= 5.6576D-01 6.1304D-02 Trust test= 1.97D+00 RLast= 2.04D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00232 0.00648 0.01705 0.01764 Eigenvalues --- 0.03144 0.03198 0.03198 0.03339 0.04028 Eigenvalues --- 0.04033 0.04860 0.05392 0.09215 0.09336 Eigenvalues --- 0.12842 0.12935 0.14596 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16092 0.21617 0.21944 Eigenvalues --- 0.22000 0.22053 0.27268 0.30142 0.31460 Eigenvalues --- 0.35067 0.35331 0.35424 0.35424 0.36369 Eigenvalues --- 0.36423 0.36649 0.36709 0.36806 0.37871 Eigenvalues --- 0.62905 0.68096 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.23694544D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90345 0.19885 -0.13750 0.03095 0.00424 Iteration 1 RMS(Cart)= 0.00008992 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R2 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R3 2.92545 0.00000 0.00003 0.00000 0.00003 2.92549 R4 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R5 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R6 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R7 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R8 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R9 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R10 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R11 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R12 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R13 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R14 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R15 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 A1 1.86150 0.00000 0.00009 0.00000 0.00009 1.86159 A2 1.88828 0.00000 0.00001 -0.00002 -0.00002 1.88827 A3 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A4 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A5 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A6 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A7 1.88828 0.00000 0.00001 -0.00002 -0.00002 1.88827 A8 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A9 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A10 1.86150 0.00000 0.00009 0.00000 0.00009 1.86159 A11 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A12 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A13 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A14 2.01985 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A15 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A16 2.12701 0.00001 -0.00001 0.00009 0.00008 2.12710 A17 2.12322 0.00000 0.00004 -0.00007 -0.00003 2.12319 A18 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 A19 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A20 2.01985 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A21 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A22 2.12701 0.00001 -0.00001 0.00009 0.00008 2.12710 A23 2.12322 0.00000 0.00004 -0.00007 -0.00003 2.12319 A24 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.11814 0.00000 -0.00011 0.00002 -0.00009 1.11805 D3 -1.01995 0.00000 -0.00005 0.00008 0.00003 -1.01992 D4 -1.11814 0.00000 0.00011 -0.00002 0.00009 -1.11805 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.00351 0.00001 0.00006 0.00005 0.00012 1.00362 D7 1.01995 0.00000 0.00005 -0.00008 -0.00003 1.01992 D8 -1.00351 -0.00001 -0.00006 -0.00005 -0.00012 -1.00362 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.10764 0.00000 0.00018 -0.00006 0.00012 2.10776 D11 -1.04790 0.00001 0.00034 -0.00002 0.00033 -1.04757 D12 0.06711 -0.00001 0.00006 -0.00008 -0.00002 0.06709 D13 -3.08843 0.00000 0.00022 -0.00003 0.00019 -3.08824 D14 -2.06976 0.00000 0.00013 -0.00004 0.00009 -2.06967 D15 1.05789 0.00000 0.00029 0.00001 0.00030 1.05818 D16 2.06976 0.00000 -0.00013 0.00004 -0.00009 2.06967 D17 -1.05789 0.00000 -0.00029 -0.00001 -0.00030 -1.05818 D18 -2.10764 0.00000 -0.00018 0.00006 -0.00012 -2.10776 D19 1.04790 -0.00001 -0.00034 0.00002 -0.00033 1.04757 D20 -0.06711 0.00001 -0.00006 0.00008 0.00002 -0.06709 D21 3.08843 0.00000 -0.00022 0.00003 -0.00019 3.08824 D22 3.13398 0.00001 0.00017 0.00004 0.00021 3.13420 D23 -0.01254 0.00000 0.00000 -0.00005 -0.00004 -0.01259 D24 0.00675 0.00000 0.00001 -0.00001 0.00000 0.00675 D25 -3.13977 -0.00001 -0.00016 -0.00010 -0.00026 -3.14003 D26 -3.13398 -0.00001 -0.00017 -0.00004 -0.00021 -3.13420 D27 0.01254 0.00000 0.00000 0.00005 0.00004 0.01259 D28 -0.00675 0.00000 -0.00001 0.00001 0.00000 -0.00675 D29 3.13977 0.00001 0.00016 0.00010 0.00026 3.14003 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000263 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-1.692523D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0997 -DE/DX = 0.0 ! ! R2 R(1,3) 1.098 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5481 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5042 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0997 -DE/DX = 0.0 ! ! R6 R(4,6) 1.098 -DE/DX = 0.0 ! ! R7 R(4,12) 1.5042 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3335 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0919 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0868 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0885 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3335 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.6559 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.1906 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.7838 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.6109 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.7348 -DE/DX = 0.0 ! ! A6 A(4,1,7) 112.675 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.1906 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6109 -DE/DX = 0.0 ! ! A9 A(1,4,12) 112.675 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.6559 -DE/DX = 0.0 ! ! A11 A(5,4,12) 109.7838 -DE/DX = 0.0 ! ! A12 A(6,4,12) 109.7348 -DE/DX = 0.0 ! ! A13 A(1,7,8) 125.2859 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.7287 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.9808 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.869 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.6515 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.4789 -DE/DX = 0.0 ! ! A19 A(4,12,13) 125.2859 -DE/DX = 0.0 ! ! A20 A(4,12,14) 115.7287 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9808 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.869 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.6515 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4789 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 64.0645 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) -58.4387 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -64.0645 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) 57.4968 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 58.4387 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -57.4968 -DE/DX = 0.0 ! ! D9 D(7,1,4,12) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 120.7589 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -60.0402 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 3.8452 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -176.9539 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -118.5884 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 60.6125 -DE/DX = 0.0 ! ! D16 D(1,4,12,13) 118.5884 -DE/DX = 0.0 ! ! D17 D(1,4,12,14) -60.6125 -DE/DX = 0.0 ! ! D18 D(5,4,12,13) -120.7589 -DE/DX = 0.0 ! ! D19 D(5,4,12,14) 60.0402 -DE/DX = 0.0 ! ! D20 D(6,4,12,13) -3.8452 -DE/DX = 0.0 ! ! D21 D(6,4,12,14) 176.9539 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) 179.5641 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) -0.7187 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.387 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.8958 -DE/DX = 0.0 ! ! D26 D(4,12,13,15) -179.5641 -DE/DX = 0.0 ! ! D27 D(4,12,13,16) 0.7187 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.387 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.8958 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559522 0.178809 -0.504084 2 1 0 0.243998 -0.159911 -1.501618 3 1 0 0.668431 1.269822 -0.562057 4 6 0 -0.559523 -0.178809 0.504087 5 1 0 -0.243999 0.159911 1.501620 6 1 0 -0.668432 -1.269822 0.562059 7 6 0 1.881201 -0.445410 -0.148898 8 6 0 2.998333 0.225191 0.134975 9 1 0 1.896375 -1.536673 -0.115850 10 1 0 3.923601 -0.283842 0.391874 11 1 0 3.031746 1.313035 0.116883 12 6 0 -1.881201 0.445410 0.148900 13 6 0 -2.998334 -0.225191 -0.134972 14 1 0 -1.896375 1.536673 0.115852 15 1 0 -3.923602 0.283842 -0.391871 16 1 0 -3.031747 -1.313035 -0.116881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099709 0.000000 3 H 1.097967 1.762684 0.000000 4 C 1.548083 2.160753 2.177858 0.000000 5 H 2.160753 3.059390 2.514597 1.099709 0.000000 6 H 2.177858 2.514597 3.082310 1.097967 1.762684 7 C 1.504208 2.142847 2.140919 2.540590 2.758097 8 C 2.521576 3.226933 2.646800 3.599694 3.519190 9 H 2.209248 2.558549 3.095700 2.873943 3.174241 10 H 3.511953 4.140066 3.730950 4.485758 4.335591 11 H 2.789975 3.544101 2.459286 3.908035 3.738676 12 C 2.540590 2.758097 2.772317 1.504208 2.142847 13 C 3.599694 3.519190 3.982792 2.521576 3.226933 14 H 2.873943 3.174241 2.666271 2.209248 2.558549 15 H 4.485758 4.335591 4.699775 3.511953 4.140066 16 H 3.908035 3.738676 4.534385 2.789975 3.544101 6 7 8 9 10 6 H 0.000000 7 C 2.772317 0.000000 8 C 3.982792 1.333519 0.000000 9 H 2.666271 1.091868 2.093177 0.000000 10 H 4.699775 2.118947 1.086846 2.436599 0.000000 11 H 4.534385 2.118142 1.088507 3.076373 1.849606 12 C 2.140919 3.877875 4.884521 4.274205 5.855474 13 C 2.646800 4.884521 6.019612 5.067398 6.942204 14 H 3.095700 4.274205 5.067397 4.887135 6.104309 15 H 3.730950 5.855474 6.942203 6.104309 7.906650 16 H 2.459286 4.989073 6.228277 4.933193 7.049464 11 12 13 14 15 11 H 0.000000 12 C 4.989073 0.000000 13 C 6.228277 1.333519 0.000000 14 H 4.933193 1.091868 2.093177 0.000000 15 H 7.049464 2.118947 1.086846 2.436599 0.000000 16 H 6.611871 2.118142 1.088507 3.076373 1.849606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560299 -0.212146 0.490101 2 1 0 0.243597 0.053226 1.509236 3 1 0 0.673512 -1.304077 0.470026 4 6 0 -0.560299 0.212146 -0.490101 5 1 0 -0.243597 -0.053226 -1.509236 6 1 0 -0.673512 1.304077 -0.470026 7 6 0 1.879456 0.441044 0.180569 8 6 0 2.999176 -0.203168 -0.150325 9 1 0 1.890328 1.531932 0.225539 10 1 0 3.922394 0.326552 -0.370097 11 1 0 3.036875 -1.289386 -0.209963 12 6 0 -1.879456 -0.441044 -0.180569 13 6 0 -2.999176 0.203168 0.150325 14 1 0 -1.890328 -1.531932 -0.225539 15 1 0 -3.922394 -0.326552 0.370097 16 1 0 -3.036875 1.289386 0.209963 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773223 1.3347691 1.3143451 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76794 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43915 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38019 -0.35062 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14703 0.15083 0.15795 0.18784 0.18827 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24366 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60560 0.60760 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70383 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83501 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99380 1.10445 Alpha virt. eigenvalues -- 1.17506 1.18920 1.30453 1.30960 1.33667 Alpha virt. eigenvalues -- 1.37832 1.47344 1.48766 1.60933 1.62171 Alpha virt. eigenvalues -- 1.67715 1.71123 1.75447 1.85542 1.90208 Alpha virt. eigenvalues -- 1.91168 1.94121 1.98934 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20150 2.23356 2.25379 Alpha virt. eigenvalues -- 2.34890 2.35739 2.41823 2.46360 2.51944 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78459 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054533 0.363104 0.367802 0.351928 -0.044004 -0.038447 2 H 0.363104 0.596271 -0.035495 -0.044004 0.006301 -0.004591 3 H 0.367802 -0.035495 0.597702 -0.038447 -0.004591 0.005350 4 C 0.351928 -0.044004 -0.038447 5.054533 0.363104 0.367802 5 H -0.044004 0.006301 -0.004591 0.363104 0.596271 -0.035495 6 H -0.038447 -0.004591 0.005350 0.367802 -0.035495 0.597702 7 C 0.388362 -0.032391 -0.037947 -0.041030 0.000502 -0.002065 8 C -0.032343 0.000816 -0.006775 -0.001595 0.001651 0.000082 9 H -0.056899 -0.001951 0.005400 -0.002107 -0.000168 0.004042 10 H 0.004904 -0.000207 0.000054 -0.000103 -0.000051 0.000005 11 H -0.012412 0.000154 0.007093 0.000191 0.000066 0.000020 12 C -0.041030 0.000502 -0.002065 0.388362 -0.032391 -0.037947 13 C -0.001595 0.001651 0.000082 -0.032343 0.000816 -0.006775 14 H -0.002107 -0.000168 0.004042 -0.056899 -0.001951 0.005400 15 H -0.000103 -0.000051 0.000005 0.004904 -0.000207 0.000054 16 H 0.000191 0.000066 0.000020 -0.012412 0.000154 0.007093 7 8 9 10 11 12 1 C 0.388362 -0.032343 -0.056899 0.004904 -0.012412 -0.041030 2 H -0.032391 0.000816 -0.001951 -0.000207 0.000154 0.000502 3 H -0.037947 -0.006775 0.005400 0.000054 0.007093 -0.002065 4 C -0.041030 -0.001595 -0.002107 -0.000103 0.000191 0.388362 5 H 0.000502 0.001651 -0.000168 -0.000051 0.000066 -0.032391 6 H -0.002065 0.000082 0.004042 0.000005 0.000020 -0.037947 7 C 4.770391 0.684987 0.367101 -0.024702 -0.035268 0.003959 8 C 0.684987 5.007051 -0.047489 0.365379 0.368717 -0.000045 9 H 0.367101 -0.047489 0.610144 -0.008201 0.006120 0.000030 10 H -0.024702 0.365379 -0.008201 0.568439 -0.043773 0.000002 11 H -0.035268 0.368717 0.006120 -0.043773 0.574892 -0.000008 12 C 0.003959 -0.000045 0.000030 0.000002 -0.000008 4.770391 13 C -0.000045 -0.000001 0.000000 0.000000 0.000000 0.684987 14 H 0.000030 0.000000 0.000006 0.000000 0.000000 0.367101 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024702 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.035268 13 14 15 16 1 C -0.001595 -0.002107 -0.000103 0.000191 2 H 0.001651 -0.000168 -0.000051 0.000066 3 H 0.000082 0.004042 0.000005 0.000020 4 C -0.032343 -0.056899 0.004904 -0.012412 5 H 0.000816 -0.001951 -0.000207 0.000154 6 H -0.006775 0.005400 0.000054 0.007093 7 C -0.000045 0.000030 0.000002 -0.000008 8 C -0.000001 0.000000 0.000000 0.000000 9 H 0.000000 0.000006 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.684987 0.367101 -0.024702 -0.035268 13 C 5.007051 -0.047489 0.365379 0.368717 14 H -0.047489 0.610144 -0.008201 0.006120 15 H 0.365379 -0.008201 0.568439 -0.043773 16 H 0.368717 0.006120 -0.043773 0.574892 Mulliken atomic charges: 1 1 C -0.301883 2 H 0.149994 3 H 0.137768 4 C -0.301883 5 H 0.149994 6 H 0.137768 7 C -0.041878 8 C -0.340435 9 H 0.123972 10 H 0.138254 11 H 0.134209 12 C -0.041878 13 C -0.340435 14 H 0.123972 15 H 0.138254 16 H 0.134209 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014121 4 C -0.014121 7 C 0.082093 8 C -0.067972 12 C 0.082093 13 C -0.067972 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.2719 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= -38.3820 YY= -35.8018 ZZ= -40.5344 XY= 0.1568 XZ= -1.1432 YZ= 0.4382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= 0.1568 XZ= -1.1432 YZ= 0.4382 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= -1038.5348 YYYY= -100.4546 ZZZZ= -83.7474 XXXY= 8.2920 XXXZ= -27.3125 YYYX= -1.1986 YYYZ= 0.9522 ZZZX= 0.3391 ZZZY= 0.9001 XXYY= -187.1080 XXZZ= -215.9068 YYZZ= -33.4082 XXYZ= 0.2015 YYXZ= -0.4447 ZZXY= 0.0973 N-N= 2.114859780802D+02 E-N=-9.649385392053D+02 KE= 2.322230987862D+02 1|1|UNPC-CHWS-270|FOpt|RB3LYP|6-31G(d)|C6H10|MAW210|26-Nov-2012|0||# o pt b3lyp/6-31g(d) geom=connectivity||react_anti2_631gd_maw||0,1|C,0.55 95224542,0.1788090028,-0.5040843804|H,0.2439983691,-0.1599108868,-1.50 16180265|H,0.6684310727,1.2698221505,-0.5620571335|C,-0.55952297,-0.17 88089831,0.5040866393|H,-0.2439988653,0.1599108631,1.5016202899|H,-0.6 684316414,-1.2698221279,0.5620593552|C,1.8812009336,-0.4454101754,-0.1 488979164|C,2.9983329796,0.2251912229,0.1349747225|H,1.896374742,-1.53 66726625,-0.1158495557|H,3.9236014058,-0.2838422132,0.3918736152|H,3.0 31746242,1.3130353084,0.1168829011|C,-1.8812014183,0.4454103059,0.1489 002615|C,-2.9983335115,-0.2251910035,-0.1349723893|H,-1.8963751038,1.5 366727905,0.1158517421|H,-3.9236018469,0.2838424982,-0.3918714755|H,-3 .0317468418,-1.3130350899,-0.1168806497||Version=EM64W-G09RevC.01|Stat e=1-A|HF=-234.6117104|RMSD=4.441e-009|RMSF=1.374e-005|Dipole=0.,0.,-0. 0000001|Quadrupole=-0.1052861,1.840298,-1.7350119,-0.0631935,0.8555886 ,0.07519|PG=C01 [X(C6H10)]||@ SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 0 hours 3 minutes 4.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 17:07:45 2012.