Entering Link 1 = C:\G09W\l1.exe PID= 2052. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 12-Feb-2010 ****************************************** %chk=C:\Documents and Settings\lw507\My Documents\physical comp\DFT_anti2.chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.95637 0.2189 0.14658 C 1.87024 -0.45406 -0.16924 C 0.54396 0.17004 -0.52725 C -0.54397 -0.17019 0.52729 C -1.87024 0.45406 0.16935 C -2.95637 -0.21876 -0.14672 H 3.87301 -0.27478 0.40771 H 2.97522 1.29337 0.15387 H 1.89022 -1.53081 -0.16577 H 0.64949 1.2471 -0.60167 H 0.21025 -0.19666 -1.49296 H -0.64957 -1.24724 0.6017 H -0.21025 0.19647 1.49301 H -1.89016 1.53081 0.16626 H -3.87295 0.27504 -0.40783 H -2.97525 -1.29322 -0.15437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3162 estimate D2E/DX2 ! ! R2 R(1,7) 1.0734 estimate D2E/DX2 ! ! R3 R(1,8) 1.0747 estimate D2E/DX2 ! ! R4 R(2,3) 1.5089 estimate D2E/DX2 ! ! R5 R(2,9) 1.0769 estimate D2E/DX2 ! ! R6 R(3,4) 1.5529 estimate D2E/DX2 ! ! R7 R(3,10) 1.0848 estimate D2E/DX2 ! ! R8 R(3,11) 1.0856 estimate D2E/DX2 ! ! R9 R(4,5) 1.5089 estimate D2E/DX2 ! ! R10 R(4,12) 1.0848 estimate D2E/DX2 ! ! R11 R(4,13) 1.0856 estimate D2E/DX2 ! ! R12 R(5,6) 1.3162 estimate D2E/DX2 ! ! R13 R(5,14) 1.0769 estimate D2E/DX2 ! ! R14 R(6,15) 1.0734 estimate D2E/DX2 ! ! R15 R(6,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,7) 121.8655 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.8244 estimate D2E/DX2 ! ! A3 A(7,1,8) 116.3098 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.8066 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.6786 estimate D2E/DX2 ! ! A6 A(3,2,9) 115.5066 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.35 estimate D2E/DX2 ! ! A8 A(2,3,10) 109.965 estimate D2E/DX2 ! ! A9 A(2,3,11) 109.9719 estimate D2E/DX2 ! ! A10 A(4,3,10) 109.4076 estimate D2E/DX2 ! ! A11 A(4,3,11) 108.3453 estimate D2E/DX2 ! ! A12 A(10,3,11) 107.7142 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.3496 estimate D2E/DX2 ! ! A14 A(3,4,12) 109.4102 estimate D2E/DX2 ! ! A15 A(3,4,13) 108.3453 estimate D2E/DX2 ! ! A16 A(5,4,12) 109.9668 estimate D2E/DX2 ! ! A17 A(5,4,13) 109.9685 estimate D2E/DX2 ! ! A18 A(12,4,13) 107.7138 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.8079 estimate D2E/DX2 ! ! A20 A(4,5,14) 115.5045 estimate D2E/DX2 ! ! A21 A(6,5,14) 119.6795 estimate D2E/DX2 ! ! A22 A(5,6,15) 121.8659 estimate D2E/DX2 ! ! A23 A(5,6,16) 121.8241 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.3097 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 179.0988 estimate D2E/DX2 ! ! D2 D(7,1,2,9) 0.1885 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -1.1188 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 179.971 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -114.688 estimate D2E/DX2 ! ! D6 D(1,2,3,10) 6.7507 estimate D2E/DX2 ! ! D7 D(1,2,3,11) 125.2052 estimate D2E/DX2 ! ! D8 D(9,2,3,4) 64.263 estimate D2E/DX2 ! ! D9 D(9,2,3,10) -174.2984 estimate D2E/DX2 ! ! D10 D(9,2,3,11) -55.8438 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 179.9933 estimate D2E/DX2 ! ! D12 D(2,3,4,12) -58.2402 estimate D2E/DX2 ! ! D13 D(2,3,4,13) 58.9349 estimate D2E/DX2 ! ! D14 D(10,3,4,5) 58.2305 estimate D2E/DX2 ! ! D15 D(10,3,4,12) 179.997 estimate D2E/DX2 ! ! D16 D(10,3,4,13) -62.8279 estimate D2E/DX2 ! ! D17 D(11,3,4,5) -58.9437 estimate D2E/DX2 ! ! D18 D(11,3,4,12) 62.8228 estimate D2E/DX2 ! ! D19 D(11,3,4,13) 179.9979 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 114.6762 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -64.2804 estimate D2E/DX2 ! ! D22 D(12,4,5,6) -6.7666 estimate D2E/DX2 ! ! D23 D(12,4,5,14) 174.2768 estimate D2E/DX2 ! ! D24 D(13,4,5,6) -125.2196 estimate D2E/DX2 ! ! D25 D(13,4,5,14) 55.8238 estimate D2E/DX2 ! ! D26 D(4,5,6,15) -179.0949 estimate D2E/DX2 ! ! D27 D(4,5,6,16) 1.1137 estimate D2E/DX2 ! ! D28 D(14,5,6,15) -0.1789 estimate D2E/DX2 ! ! D29 D(14,5,6,16) -179.9703 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956370 0.218901 0.146580 2 6 0 1.870245 -0.454061 -0.169237 3 6 0 0.543959 0.170039 -0.527248 4 6 0 -0.543970 -0.170193 0.527287 5 6 0 -1.870237 0.454057 0.169346 6 6 0 -2.956370 -0.218755 -0.146718 7 1 0 3.873007 -0.274781 0.407707 8 1 0 2.975221 1.293368 0.153865 9 1 0 1.890223 -1.530805 -0.165771 10 1 0 0.649488 1.247096 -0.601670 11 1 0 0.210255 -0.196663 -1.492964 12 1 0 -0.649569 -1.247241 0.601704 13 1 0 -0.210248 0.196474 1.493008 14 1 0 -1.890164 1.530807 0.166261 15 1 0 -3.872949 0.275041 -0.407833 16 1 0 -2.975252 -1.293218 -0.154368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316163 0.000000 3 C 2.505226 1.508875 0.000000 4 C 3.542416 2.528667 1.552865 0.000000 5 C 4.832386 3.864003 2.528686 1.508905 0.000000 6 C 5.936166 4.832400 3.542354 2.505258 1.316153 7 H 1.073374 2.091904 3.486340 4.419832 5.794210 8 H 1.074657 2.092576 2.763480 3.829642 4.917636 9 H 2.072608 1.076936 2.199082 2.873480 4.265329 10 H 2.634155 2.138032 1.084770 2.169699 2.751797 11 H 3.225205 2.138708 1.085558 2.156611 2.741379 12 H 3.919121 2.751899 2.169729 1.084767 2.138077 13 H 3.441053 2.741296 2.156608 1.085557 2.138689 14 H 5.020994 4.265318 2.873604 2.199086 1.076939 15 H 6.852016 5.794203 4.419770 3.486371 2.091898 16 H 6.128721 4.917647 3.829492 2.763507 2.092563 6 7 8 9 10 6 C 0.000000 7 H 6.852074 0.000000 8 H 6.128674 1.824704 0.000000 9 H 5.021085 2.416176 3.042260 0.000000 10 H 3.918917 3.704865 2.445815 3.073462 0.000000 11 H 3.440986 4.127276 3.546446 2.522632 1.752646 12 H 2.634245 4.630011 4.449085 2.668327 3.058982 13 H 3.225260 4.251227 3.625423 3.185439 2.496122 14 H 2.072611 6.044219 4.871192 4.875966 2.668341 15 H 1.073375 7.808152 6.946217 6.044322 4.629783 16 H 1.074656 6.946351 6.495658 4.871286 4.448821 11 12 13 14 15 11 H 0.000000 12 H 2.496127 0.000000 13 H 3.040955 1.752638 0.000000 14 H 3.185740 3.073473 2.522463 0.000000 15 H 4.251185 3.704954 4.127317 2.416188 0.000000 16 H 3.625152 2.445927 3.546587 3.042258 1.824703 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 2.956370 0.218901 0.146580 2 6 0 1.870245 -0.454061 -0.169237 3 6 0 0.543959 0.170039 -0.527248 4 6 0 -0.543970 -0.170193 0.527287 5 6 0 -1.870237 0.454057 0.169346 6 6 0 -2.956370 -0.218755 -0.146718 7 1 0 3.873007 -0.274781 0.407707 8 1 0 2.975221 1.293368 0.153865 9 1 0 1.890223 -1.530805 -0.165771 10 1 0 0.649488 1.247096 -0.601670 11 1 0 0.210255 -0.196663 -1.492964 12 1 0 -0.649569 -1.247241 0.601704 13 1 0 -0.210248 0.196474 1.493008 14 1 0 -1.890164 1.530807 0.166261 15 1 0 -3.872949 0.275041 -0.407833 16 1 0 -2.975252 -1.293218 -0.154368 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9061469 1.3638171 1.3465841 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0933824070 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=19752259. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609550604 A.U. after 13 cycles Convg = 0.2497D-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 -10.18325 -10.18231 -10.18231 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81016 -0.77125 -0.71178 -0.63159 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47881 -0.46003 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40158 -0.38037 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32614 -0.26174 -0.24779 Alpha virt. eigenvalues -- 0.02332 0.03337 0.11080 0.11817 0.13257 Alpha virt. eigenvalues -- 0.15105 0.15610 0.16311 0.19168 0.19233 Alpha virt. eigenvalues -- 0.19684 0.20900 0.24099 0.29672 0.31577 Alpha virt. eigenvalues -- 0.37757 0.38181 0.48662 0.50991 0.53036 Alpha virt. eigenvalues -- 0.53214 0.54913 0.58119 0.60416 0.60608 Alpha virt. eigenvalues -- 0.65291 0.67153 0.68469 0.69643 0.70103 Alpha virt. eigenvalues -- 0.75213 0.76893 0.79561 0.84320 0.85744 Alpha virt. eigenvalues -- 0.87449 0.88791 0.90953 0.91331 0.94480 Alpha virt. eigenvalues -- 0.94558 0.96766 0.97901 1.00196 1.11371 Alpha virt. eigenvalues -- 1.18442 1.19748 1.31230 1.32483 1.34800 Alpha virt. eigenvalues -- 1.37446 1.47134 1.49153 1.60040 1.61920 Alpha virt. eigenvalues -- 1.68260 1.71873 1.75976 1.84556 1.91068 Alpha virt. eigenvalues -- 1.92664 1.95280 2.00601 2.00711 2.02947 Alpha virt. eigenvalues -- 2.10829 2.14556 2.21389 2.25218 2.26405 Alpha virt. eigenvalues -- 2.37021 2.38050 2.43404 2.47893 2.51600 Alpha virt. eigenvalues -- 2.61158 2.64060 2.79178 2.80632 2.87304 Alpha virt. eigenvalues -- 2.94867 4.11922 4.14379 4.19008 4.33365 Alpha virt. eigenvalues -- 4.40022 4.51778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993772 0.696092 -0.032577 -0.002428 -0.000024 -0.000002 2 C 0.696092 4.758315 0.389225 -0.043168 0.004242 -0.000024 3 C -0.032577 0.389225 5.051627 0.355121 -0.043167 -0.002430 4 C -0.002428 -0.043168 0.355121 5.051635 0.389224 -0.032579 5 C -0.000024 0.004242 -0.043167 0.389224 4.758316 0.696098 6 C -0.000002 -0.000024 -0.002430 -0.032579 0.696098 4.993761 7 H 0.366700 -0.024943 0.005340 -0.000113 0.000002 0.000000 8 H 0.370517 -0.035485 -0.013613 0.000233 -0.000013 0.000000 9 H -0.049092 0.368938 -0.057392 -0.001892 0.000008 0.000001 10 H -0.007221 -0.037339 0.369319 -0.038302 -0.002160 0.000078 11 H 0.001485 -0.031331 0.364669 -0.043128 0.000365 0.002028 12 H 0.000078 -0.002161 -0.038297 0.369317 -0.037334 -0.007221 13 H 0.002028 0.000366 -0.043130 0.364670 -0.031331 0.001487 14 H 0.000001 0.000008 -0.001891 -0.057388 0.368938 -0.049092 15 H 0.000000 0.000002 -0.000113 0.005340 -0.024942 0.366700 16 H 0.000000 -0.000013 0.000233 -0.013612 -0.035487 0.370517 7 8 9 10 11 12 1 C 0.366700 0.370517 -0.049092 -0.007221 0.001485 0.000078 2 C -0.024943 -0.035485 0.368938 -0.037339 -0.031331 -0.002161 3 C 0.005340 -0.013613 -0.057392 0.369319 0.364669 -0.038297 4 C -0.000113 0.000233 -0.001892 -0.038302 -0.043128 0.369317 5 C 0.000002 -0.000013 0.000008 -0.002160 0.000365 -0.037334 6 C 0.000000 0.000000 0.000001 0.000078 0.002028 -0.007221 7 H 0.570550 -0.045747 -0.008985 0.000047 -0.000224 0.000005 8 H -0.045747 0.575944 0.006651 0.007241 0.000174 0.000025 9 H -0.008985 0.006651 0.610588 0.005550 -0.002374 0.003954 10 H 0.000047 0.007241 0.005550 0.594864 -0.035777 0.005536 11 H -0.000224 0.000174 -0.002374 -0.035777 0.592129 -0.004713 12 H 0.000005 0.000025 0.003954 0.005536 -0.004713 0.594859 13 H -0.000066 0.000100 -0.000183 -0.004712 0.006383 -0.035779 14 H 0.000000 0.000000 0.000006 0.003954 -0.000183 0.005550 15 H 0.000000 0.000000 0.000000 0.000005 -0.000066 0.000047 16 H 0.000000 0.000000 0.000000 0.000025 0.000100 0.007240 13 14 15 16 1 C 0.002028 0.000001 0.000000 0.000000 2 C 0.000366 0.000008 0.000002 -0.000013 3 C -0.043130 -0.001891 -0.000113 0.000233 4 C 0.364670 -0.057388 0.005340 -0.013612 5 C -0.031331 0.368938 -0.024942 -0.035487 6 C 0.001487 -0.049092 0.366700 0.370517 7 H -0.000066 0.000000 0.000000 0.000000 8 H 0.000100 0.000000 0.000000 0.000000 9 H -0.000183 0.000006 0.000000 0.000000 10 H -0.004712 0.003954 0.000005 0.000025 11 H 0.006383 -0.000183 -0.000066 0.000100 12 H -0.035779 0.005550 0.000047 0.007240 13 H 0.592135 -0.002376 -0.000224 0.000174 14 H -0.002376 0.610587 -0.008986 0.006651 15 H -0.000224 -0.008986 0.570550 -0.045748 16 H 0.000174 0.006651 -0.045748 0.575945 Mulliken atomic charges: 1 1 C -0.339328 2 C -0.042725 3 C -0.302926 4 C -0.302931 5 C -0.042735 6 C -0.339323 7 H 0.137433 8 H 0.133972 9 H 0.124223 10 H 0.138893 11 H 0.150463 12 H 0.138895 13 H 0.150459 14 H 0.124224 15 H 0.137433 16 H 0.133972 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067922 2 C 0.081498 3 C -0.013570 4 C -0.013577 5 C 0.081489 6 C -0.067917 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.2156 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= -38.4334 YY= -35.6272 ZZ= -40.3327 XY= -0.1195 XZ= 1.2053 YZ= 0.2623 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3024 YY= 2.5039 ZZ= -2.2016 XY= -0.1195 XZ= 1.2053 YZ= 0.2623 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0012 YYY= 0.0001 ZZZ= 0.0001 XYY= -0.0001 XXY= 0.0009 XXZ= -0.0015 XZZ= -0.0006 YZZ= -0.0002 YYZ= 0.0001 XYZ= -0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.9914 YYYY= -98.7794 ZZZZ= -86.3229 XXXY= -6.3002 XXXZ= 27.8057 YYYX= 0.9418 YYYZ= 0.2352 ZZZX= -0.1026 ZZZY= 1.1430 XXYY= -182.6387 XXZZ= -209.6702 YYZZ= -33.1657 XXYZ= -1.1594 YYXZ= 0.2568 ZZXY= -0.1623 N-N= 2.130933824070D+02 E-N=-9.683871583565D+02 KE= 2.325010865668D+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 0.010348816 0.004727894 0.002912059 2 6 -0.018996753 0.001590365 -0.007147142 3 6 0.003592645 -0.008510573 0.012501082 4 6 -0.003606989 0.008521382 -0.012498991 5 6 0.019017415 -0.001590121 0.007160154 6 6 -0.010355172 -0.004732869 -0.002925412 7 1 0.008668695 -0.004423008 0.002537824 8 1 0.000122586 0.010007799 -0.000006353 9 1 0.000417965 -0.010239856 0.000315906 10 1 0.000982097 0.008107538 -0.001371787 11 1 -0.002851503 -0.002110385 -0.007755057 12 1 -0.000983116 -0.008109351 0.001367457 13 1 0.002854012 0.002108865 0.007756084 14 1 -0.000417756 0.010237577 -0.000317327 15 1 -0.008668920 0.004424070 -0.002533316 16 1 -0.000124022 -0.010009327 0.000004818 ------------------------------------------------------------------- Cartesian Forces: Max 0.019017415 RMS 0.007195275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022387441 RMS 0.005331032 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. Eigenvalues --- 0.00230 0.00648 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09093 0.09093 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 0.27409 0.31461 0.31464 Eigenvalues --- 0.35331 0.35331 0.35424 0.35424 0.36367 Eigenvalues --- 0.36367 0.36648 0.36648 0.36807 0.36807 Eigenvalues --- 0.62897 0.629001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.26295371D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02349780 RMS(Int)= 0.00008589 Iteration 2 RMS(Cart)= 0.00008823 RMS(Int)= 0.00001696 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48719 0.02238 0.00000 0.03534 0.03534 2.52252 R2 2.02838 0.01006 0.00000 0.02701 0.02701 2.05539 R3 2.03081 0.01001 0.00000 0.02699 0.02699 2.05780 R4 2.85136 -0.00052 0.00000 -0.00163 -0.00163 2.84974 R5 2.03511 0.01025 0.00000 0.02785 0.02785 2.06297 R6 2.93449 0.00005 0.00000 0.00019 0.00019 2.93468 R7 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R8 2.05141 0.00849 0.00000 0.02374 0.02374 2.07515 R9 2.85142 -0.00053 0.00000 -0.00167 -0.00167 2.84974 R10 2.04991 0.00824 0.00000 0.02298 0.02298 2.07290 R11 2.05140 0.00849 0.00000 0.02374 0.02374 2.07515 R12 2.48717 0.02239 0.00000 0.03535 0.03535 2.52252 R13 2.03512 0.01025 0.00000 0.02785 0.02785 2.06297 R14 2.02838 0.01006 0.00000 0.02701 0.02701 2.05539 R15 2.03081 0.01001 0.00000 0.02700 0.02700 2.05780 A1 2.12696 0.00036 0.00000 0.00217 0.00217 2.12912 A2 2.12624 -0.00025 0.00000 -0.00152 -0.00152 2.12472 A3 2.02999 -0.00011 0.00000 -0.00064 -0.00064 2.02934 A4 2.17829 0.00158 0.00000 0.00703 0.00703 2.18531 A5 2.08879 -0.00109 0.00000 -0.00537 -0.00537 2.08342 A6 2.01597 -0.00049 0.00000 -0.00171 -0.00171 2.01426 A7 1.94342 0.00304 0.00000 0.01628 0.01625 1.95967 A8 1.91925 -0.00119 0.00000 -0.00425 -0.00431 1.91494 A9 1.91937 -0.00055 0.00000 -0.00052 -0.00053 1.91884 A10 1.90952 -0.00025 0.00000 0.00225 0.00222 1.91175 A11 1.89098 -0.00108 0.00000 -0.00502 -0.00504 1.88595 A12 1.87997 -0.00007 0.00000 -0.00959 -0.00960 1.87036 A13 1.94342 0.00304 0.00000 0.01628 0.01625 1.95966 A14 1.90957 -0.00025 0.00000 0.00221 0.00219 1.91176 A15 1.89098 -0.00108 0.00000 -0.00501 -0.00503 1.88595 A16 1.91928 -0.00119 0.00000 -0.00428 -0.00435 1.91494 A17 1.91931 -0.00054 0.00000 -0.00047 -0.00048 1.91883 A18 1.87996 -0.00007 0.00000 -0.00957 -0.00959 1.87037 A19 2.17831 0.00157 0.00000 0.00701 0.00701 2.18532 A20 2.01593 -0.00049 0.00000 -0.00169 -0.00169 2.01424 A21 2.08880 -0.00109 0.00000 -0.00537 -0.00537 2.08343 A22 2.12696 0.00035 0.00000 0.00216 0.00216 2.12912 A23 2.12623 -0.00025 0.00000 -0.00152 -0.00152 2.12472 A24 2.02999 -0.00011 0.00000 -0.00065 -0.00065 2.02934 D1 3.12586 -0.00009 0.00000 -0.00318 -0.00318 3.12269 D2 0.00329 -0.00003 0.00000 -0.00017 -0.00017 0.00312 D3 -0.01953 -0.00008 0.00000 -0.00281 -0.00281 -0.02234 D4 3.14109 -0.00002 0.00000 0.00020 0.00020 3.14128 D5 -2.00168 -0.00029 0.00000 -0.01136 -0.01135 -2.01303 D6 0.11782 0.00060 0.00000 -0.00059 -0.00060 0.11722 D7 2.18524 -0.00055 0.00000 -0.01526 -0.01526 2.16998 D8 1.12160 -0.00036 0.00000 -0.01430 -0.01429 1.10731 D9 -3.04208 0.00053 0.00000 -0.00353 -0.00354 -3.04562 D10 -0.97466 -0.00061 0.00000 -0.01820 -0.01820 -0.99286 D11 3.14148 0.00000 0.00000 0.00007 0.00007 3.14154 D12 -1.01648 0.00032 0.00000 0.00687 0.00691 -1.00958 D13 1.02861 -0.00051 0.00000 -0.00619 -0.00617 1.02244 D14 1.01631 -0.00032 0.00000 -0.00680 -0.00684 1.00948 D15 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D16 -1.09655 -0.00083 0.00000 -0.01306 -0.01307 -1.10963 D17 -1.02876 0.00051 0.00000 0.00627 0.00624 -1.02252 D18 1.09647 0.00083 0.00000 0.01307 0.01308 1.10955 D19 3.14156 0.00000 0.00000 0.00001 0.00001 3.14156 D20 2.00148 0.00029 0.00000 0.01135 0.01134 2.01282 D21 -1.12190 0.00036 0.00000 0.01438 0.01436 -1.10754 D22 -0.11810 -0.00060 0.00000 0.00065 0.00066 -0.11744 D23 3.04170 -0.00053 0.00000 0.00367 0.00368 3.04539 D24 -2.18549 0.00055 0.00000 0.01529 0.01529 -2.17020 D25 0.97431 0.00061 0.00000 0.01831 0.01832 0.99263 D26 -3.12580 0.00009 0.00000 0.00312 0.00311 -3.12268 D27 0.01944 0.00008 0.00000 0.00291 0.00290 0.02234 D28 -0.00312 0.00003 0.00000 0.00002 0.00002 -0.00310 D29 -3.14107 0.00002 0.00000 -0.00019 -0.00019 -3.14127 Item Value Threshold Converged? Maximum Force 0.022387 0.000450 NO RMS Force 0.005331 0.000300 NO Maximum Displacement 0.078236 0.001800 NO RMS Displacement 0.023463 0.001200 NO Predicted change in Energy=-2.158284D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.986734 0.223912 0.145487 2 6 0 1.879382 -0.452361 -0.168016 3 6 0 0.551277 0.169259 -0.519916 4 6 0 -0.551299 -0.169316 0.519984 5 6 0 -1.879386 0.452366 0.168106 6 6 0 -2.986705 -0.223845 -0.145641 7 1 0 3.914398 -0.279514 0.408201 8 1 0 3.011358 1.312570 0.149076 9 1 0 1.898129 -1.543841 -0.159539 10 1 0 0.661012 1.257972 -0.596862 11 1 0 0.216500 -0.192852 -1.501073 12 1 0 -0.661075 -1.258026 0.596902 13 1 0 -0.216515 0.192763 1.501150 14 1 0 -1.898130 1.543849 0.159887 15 1 0 -3.914349 0.279631 -0.408326 16 1 0 -3.011322 -1.312502 -0.149469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334862 0.000000 3 C 2.525312 1.508015 0.000000 4 C 3.579462 2.541981 1.552964 0.000000 5 C 4.871532 3.880702 2.541977 1.508020 0.000000 6 C 5.997267 4.871501 3.579375 2.525318 1.334861 7 H 1.087665 2.122072 3.517581 4.468454 5.844760 8 H 1.088942 2.120589 2.794049 3.876349 4.965852 9 H 2.098345 1.091674 2.208754 2.889770 4.285069 10 H 2.651291 2.143262 1.096931 2.180411 2.772688 11 H 3.249468 2.146989 1.098120 2.162115 2.755940 12 H 3.963134 2.772746 2.180418 1.096930 2.143266 13 H 3.478447 2.755918 2.162120 1.098120 2.146984 14 H 5.060072 4.285087 2.889848 2.208746 1.091674 15 H 6.923493 5.844732 4.468384 3.517588 2.122071 16 H 6.198729 4.965801 3.876204 2.794057 2.120588 6 7 8 9 10 6 C 0.000000 7 H 6.923514 0.000000 8 H 6.198724 1.848609 0.000000 9 H 5.060058 2.446669 3.081170 0.000000 10 H 3.962981 3.736112 2.466481 3.093843 0.000000 11 H 3.478316 4.162605 3.577781 2.540229 1.766373 12 H 2.651311 4.682739 4.505028 2.683920 3.082731 13 H 3.249528 4.299072 3.674402 3.200844 2.511250 14 H 2.098352 6.096867 4.914944 4.903820 2.683953 15 H 1.087666 7.891048 7.024463 6.096873 4.682588 16 H 1.088942 7.024504 6.576686 4.914909 4.504834 11 12 13 14 15 11 H 0.000000 12 H 2.511222 0.000000 13 H 3.057702 1.766376 0.000000 14 H 3.201027 3.093830 2.540128 0.000000 15 H 4.298983 3.736129 4.162646 2.446682 0.000000 16 H 3.674138 2.466515 3.577892 3.081175 1.848608 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 2.987187 0.217631 0.145693 2 6 0 1.878473 -0.455410 -0.169941 3 6 0 0.551507 0.169992 -0.519431 4 6 0 -0.551530 -0.170056 0.519500 5 6 0 -1.878478 0.455409 0.170033 6 6 0 -2.987159 -0.217569 -0.145846 7 1 0 3.913924 -0.288495 0.406483 8 1 0 3.013916 1.306220 0.153052 9 1 0 1.895111 -1.546947 -0.165253 10 1 0 0.663332 1.258751 -0.592623 11 1 0 0.215850 -0.188067 -1.501773 12 1 0 -0.663397 -1.258811 0.592663 13 1 0 -0.215866 0.187971 1.501851 14 1 0 -1.895113 1.546947 0.165601 15 1 0 -3.913877 0.288606 -0.406607 16 1 0 -3.013882 -1.306157 -0.153444 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8645958 1.3408307 1.3227133 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4192760023 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=19752259. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611612985 A.U. after 11 cycles Convg = 0.1802D-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 -0.000550059 -0.000960070 -0.000244829 2 6 -0.000947511 0.001784729 -0.000349099 3 6 0.001039660 -0.001719084 0.002960751 4 6 -0.001042501 0.001720445 -0.002960547 5 6 0.000951159 -0.001784408 0.000351541 6 6 0.000548971 0.000959454 0.000245027 7 1 -0.000530788 -0.000031412 -0.000319703 8 1 -0.000347356 -0.000286727 -0.000045197 9 1 0.000667267 0.000003481 0.000370013 10 1 -0.000184759 0.000442738 -0.000376236 11 1 0.000045381 0.000277498 -0.000764837 12 1 0.000185821 -0.000443352 0.000375483 13 1 -0.000045110 -0.000278271 0.000764703 14 1 -0.000668608 -0.000003404 -0.000372096 15 1 0.000530877 0.000031465 0.000319705 16 1 0.000347556 0.000286918 0.000045319 ------------------------------------------------------------------- Cartesian Forces: Max 0.002960751 RMS 0.000924404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001973963 RMS 0.000580982 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= -2.06D-03 DEPred=-2.16D-03 R= 9.56D-01 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3568D-01 Trust test= 9.56D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03199 0.04088 Eigenvalues --- 0.04090 0.05360 0.05418 0.09242 0.09252 Eigenvalues --- 0.12787 0.12804 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21837 0.21956 Eigenvalues --- 0.22001 0.22006 0.27314 0.30859 0.31462 Eigenvalues --- 0.34862 0.35331 0.35392 0.35424 0.36367 Eigenvalues --- 0.36371 0.36648 0.36698 0.36807 0.37729 Eigenvalues --- 0.62898 0.671011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.78427444D-05 EMin= 2.30000001D-03 Quartic linear search produced a step of -0.01831. Iteration 1 RMS(Cart)= 0.00872668 RMS(Int)= 0.00003327 Iteration 2 RMS(Cart)= 0.00004544 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52252 -0.00197 -0.00065 -0.00172 -0.00236 2.52016 R2 2.05539 -0.00051 -0.00049 -0.00033 -0.00083 2.05456 R3 2.05780 -0.00030 -0.00049 0.00025 -0.00025 2.05755 R4 2.84974 -0.00185 0.00003 -0.00582 -0.00579 2.84394 R5 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06356 R6 2.93468 -0.00152 0.00000 -0.00543 -0.00543 2.92925 R7 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R8 2.07515 0.00058 -0.00043 0.00252 0.00208 2.07723 R9 2.84974 -0.00185 0.00003 -0.00583 -0.00580 2.84395 R10 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R11 2.07515 0.00058 -0.00043 0.00252 0.00208 2.07723 R12 2.52252 -0.00197 -0.00065 -0.00171 -0.00236 2.52016 R13 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06356 R14 2.05539 -0.00051 -0.00049 -0.00033 -0.00083 2.05456 R15 2.05780 -0.00030 -0.00049 0.00025 -0.00025 2.05755 A1 2.12912 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A2 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12311 A3 2.02934 0.00044 0.00001 0.00268 0.00269 2.03203 A4 2.18531 -0.00001 -0.00013 0.00025 0.00012 2.18543 A5 2.08342 -0.00076 0.00010 -0.00486 -0.00476 2.07866 A6 2.01426 0.00077 0.00003 0.00466 0.00469 2.01896 A7 1.95967 0.00036 -0.00030 0.00338 0.00308 1.96275 A8 1.91494 0.00003 0.00008 0.00119 0.00126 1.91620 A9 1.91884 -0.00021 0.00001 -0.00113 -0.00113 1.91772 A10 1.91175 -0.00009 -0.00004 0.00036 0.00032 1.91207 A11 1.88595 0.00013 0.00009 0.00118 0.00127 1.88722 A12 1.87036 -0.00024 0.00018 -0.00541 -0.00523 1.86513 A13 1.95966 0.00036 -0.00030 0.00339 0.00308 1.96275 A14 1.91176 -0.00009 -0.00004 0.00035 0.00031 1.91206 A15 1.88595 0.00012 0.00009 0.00118 0.00127 1.88723 A16 1.91494 0.00003 0.00008 0.00119 0.00126 1.91620 A17 1.91883 -0.00021 0.00001 -0.00112 -0.00112 1.91771 A18 1.87037 -0.00024 0.00018 -0.00541 -0.00523 1.86514 A19 2.18532 -0.00001 -0.00013 0.00025 0.00012 2.18543 A20 2.01424 0.00077 0.00003 0.00468 0.00471 2.01895 A21 2.08343 -0.00076 0.00010 -0.00487 -0.00477 2.07866 A22 2.12912 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A23 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12310 A24 2.02934 0.00044 0.00001 0.00268 0.00269 2.03203 D1 3.12269 0.00017 0.00006 0.00586 0.00591 3.12860 D2 0.00312 0.00010 0.00000 0.00244 0.00245 0.00557 D3 -0.02234 0.00008 0.00005 0.00304 0.00309 -0.01925 D4 3.14128 0.00001 0.00000 -0.00038 -0.00037 3.14091 D5 -2.01303 -0.00010 0.00021 -0.01732 -0.01712 -2.03015 D6 0.11722 0.00006 0.00001 -0.01372 -0.01371 0.10351 D7 2.16998 -0.00035 0.00028 -0.02028 -0.02000 2.14998 D8 1.10731 -0.00004 0.00026 -0.01413 -0.01387 1.09344 D9 -3.04562 0.00011 0.00006 -0.01053 -0.01046 -3.05608 D10 -0.99286 -0.00030 0.00033 -0.01708 -0.01675 -1.00961 D11 3.14154 0.00000 0.00000 0.00004 0.00004 3.14158 D12 -1.00958 0.00022 -0.00013 0.00409 0.00397 -1.00561 D13 1.02244 -0.00005 0.00011 -0.00150 -0.00139 1.02105 D14 1.00948 -0.00022 0.00013 -0.00402 -0.00389 1.00559 D15 3.14154 0.00000 0.00000 0.00004 0.00004 3.14158 D16 -1.10963 -0.00027 0.00024 -0.00555 -0.00532 -1.11494 D17 -1.02252 0.00005 -0.00011 0.00157 0.00145 -1.02107 D18 1.10955 0.00027 -0.00024 0.00562 0.00538 1.11493 D19 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D20 2.01282 0.00010 -0.00021 0.01739 0.01719 2.03000 D21 -1.10754 0.00005 -0.00026 0.01423 0.01397 -1.09357 D22 -0.11744 -0.00006 -0.00001 0.01380 0.01379 -0.10365 D23 3.04539 -0.00011 -0.00007 0.01064 0.01057 3.05596 D24 -2.17020 0.00035 -0.00028 0.02035 0.02007 -2.15013 D25 0.99263 0.00030 -0.00034 0.01719 0.01685 1.00948 D26 -3.12268 -0.00017 -0.00006 -0.00584 -0.00589 -3.12857 D27 0.02234 -0.00008 -0.00005 -0.00302 -0.00307 0.01927 D28 -0.00310 -0.00010 0.00000 -0.00246 -0.00247 -0.00557 D29 -3.14127 -0.00001 0.00000 0.00036 0.00036 -3.14091 Item Value Threshold Converged? Maximum Force 0.001974 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.025212 0.001800 NO RMS Displacement 0.008728 0.001200 NO Predicted change in Energy=-5.049014D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.987778 0.223778 0.142873 2 6 0 1.878195 -0.450417 -0.161769 3 6 0 0.553912 0.171641 -0.514176 4 6 0 -0.553929 -0.171647 0.514233 5 6 0 -1.878206 0.450425 0.161825 6 6 0 -2.987752 -0.223757 -0.142979 7 1 0 3.914967 -0.281697 0.401482 8 1 0 3.013787 1.312274 0.139942 9 1 0 1.899016 -1.542097 -0.146360 10 1 0 0.662839 1.261636 -0.586801 11 1 0 0.225595 -0.182524 -1.501629 12 1 0 -0.662862 -1.261642 0.586848 13 1 0 -0.225615 0.182512 1.501689 14 1 0 -1.899045 1.542107 0.146545 15 1 0 -3.914933 0.281728 -0.401598 16 1 0 -3.013738 -1.312254 -0.140177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333612 0.000000 3 C 2.521535 1.504950 0.000000 4 C 3.583010 2.539669 1.550091 0.000000 5 C 4.871297 3.876440 2.539665 1.504951 0.000000 6 C 5.999081 4.871260 3.582948 2.521536 1.333611 7 H 1.087227 2.119943 3.512924 4.471672 5.844168 8 H 1.088811 2.118414 2.789247 3.882101 4.967380 9 H 2.094606 1.091987 2.209410 2.886426 4.281651 10 H 2.648569 2.142165 1.097829 2.178784 2.770454 11 H 3.240235 2.144313 1.099222 2.161360 2.755664 12 H 3.966203 2.770467 2.178782 1.097829 2.142167 13 H 3.489123 2.755668 2.161363 1.099221 2.144312 14 H 5.061527 4.281677 2.886473 2.209408 1.091987 15 H 6.924394 5.844133 4.471618 3.512926 2.119943 16 H 6.201428 4.967318 3.882003 2.789247 2.118414 6 7 8 9 10 6 C 0.000000 7 H 6.924401 0.000000 8 H 6.201444 1.849668 0.000000 9 H 5.061476 2.439836 3.077681 0.000000 10 H 3.966130 3.732951 2.461235 3.095649 0.000000 11 H 3.489016 4.152485 3.564153 2.546671 1.764565 12 H 2.648578 4.685208 4.510268 2.679453 3.082510 13 H 3.240276 4.309335 3.691131 3.194433 2.513095 14 H 2.094608 6.098688 4.918210 4.901365 2.679498 15 H 1.087227 7.891117 7.025842 6.098646 4.685137 16 H 1.088811 7.025838 6.580097 4.918132 4.510166 11 12 13 14 15 11 H 0.000000 12 H 2.513084 0.000000 13 H 3.058882 1.764567 0.000000 14 H 3.194515 3.095645 2.546622 0.000000 15 H 4.309243 3.732959 4.152519 2.439840 0.000000 16 H 3.690952 2.461249 3.564222 3.077682 1.849668 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 2.988311 0.213305 0.147670 2 6 0 1.877125 -0.450585 -0.173323 3 6 0 0.554214 0.183053 -0.509895 4 6 0 -0.554230 -0.183068 0.509953 5 6 0 -1.877136 0.450584 0.173379 6 6 0 -2.988285 -0.213289 -0.147775 7 1 0 3.914381 -0.300550 0.393455 8 1 0 3.016824 1.301477 0.171705 9 1 0 1.895437 -1.542357 -0.184974 10 1 0 0.665635 1.274260 -0.555515 11 1 0 0.224906 -0.145780 -1.505744 12 1 0 -0.665658 -1.274275 0.555563 13 1 0 -0.224926 0.145759 1.505804 14 1 0 -1.895466 1.542354 0.185160 15 1 0 -3.914346 0.300576 -0.393570 16 1 0 -3.016775 -1.301459 -0.171939 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0040268 1.3410998 1.3222340 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5713184809 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=19752259. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611681549 A.U. after 10 cycles Convg = 0.5070D-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 0.000276255 -0.000057096 -0.000119614 2 6 -0.000284514 0.000292404 -0.000190771 3 6 0.000112435 -0.000548208 0.000958454 4 6 -0.000113312 0.000548888 -0.000958241 5 6 0.000285805 -0.000292509 0.000190484 6 6 -0.000276747 0.000056856 0.000119954 7 1 -0.000231241 0.000049655 -0.000102340 8 1 -0.000071027 -0.000189445 0.000046593 9 1 0.000115848 0.000135123 0.000178575 10 1 -0.000017065 -0.000017145 -0.000094529 11 1 0.000044833 0.000187214 -0.000189081 12 1 0.000017191 0.000017063 0.000094357 13 1 -0.000044571 -0.000187651 0.000189279 14 1 -0.000116186 -0.000135056 -0.000179070 15 1 0.000231220 -0.000049602 0.000102547 16 1 0.000071075 0.000189510 -0.000046597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000958454 RMS 0.000272715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000408430 RMS 0.000140978 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= -6.86D-05 DEPred=-5.05D-05 R= 1.36D+00 SS= 1.41D+00 RLast= 5.88D-02 DXNew= 5.6455D-01 1.7633D-01 Trust test= 1.36D+00 RLast= 5.88D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00230 0.00473 0.00648 0.01704 0.01707 Eigenvalues --- 0.03149 0.03198 0.03198 0.03220 0.04059 Eigenvalues --- 0.04060 0.04984 0.05406 0.09171 0.09291 Eigenvalues --- 0.12813 0.12885 0.15539 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21285 0.21948 Eigenvalues --- 0.22000 0.22036 0.27146 0.31462 0.31910 Eigenvalues --- 0.35069 0.35331 0.35424 0.35486 0.36367 Eigenvalues --- 0.36430 0.36648 0.36712 0.36807 0.37330 Eigenvalues --- 0.62898 0.681861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.69041990D-06. DIIS coeffs: 1.50441 -0.50441 Iteration 1 RMS(Cart)= 0.01145233 RMS(Int)= 0.00004660 Iteration 2 RMS(Cart)= 0.00006571 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000285 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52016 -0.00016 -0.00119 0.00085 -0.00034 2.51982 R2 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R3 2.05755 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 R4 2.84394 -0.00030 -0.00292 0.00054 -0.00238 2.84156 R5 2.06356 -0.00013 0.00030 -0.00042 -0.00013 2.06343 R6 2.92925 -0.00041 -0.00274 -0.00036 -0.00310 2.92615 R7 2.07460 -0.00001 0.00086 -0.00039 0.00047 2.07506 R8 2.07723 0.00010 0.00105 -0.00004 0.00101 2.07824 R9 2.84395 -0.00031 -0.00293 0.00054 -0.00239 2.84156 R10 2.07460 -0.00001 0.00086 -0.00039 0.00047 2.07506 R11 2.07723 0.00010 0.00105 -0.00004 0.00101 2.07823 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 2.05755 -0.00019 -0.00013 -0.00040 -0.00052 2.05703 A1 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12729 A2 2.12311 -0.00002 -0.00081 0.00035 -0.00046 2.12264 A3 2.03203 0.00008 0.00136 -0.00015 0.00121 2.03324 A4 2.18543 0.00015 0.00006 0.00105 0.00111 2.18655 A5 2.07866 -0.00024 -0.00240 -0.00048 -0.00288 2.07578 A6 2.01896 0.00009 0.00237 -0.00057 0.00179 2.02075 A7 1.96275 0.00033 0.00155 0.00218 0.00373 1.96648 A8 1.91620 -0.00012 0.00064 -0.00110 -0.00048 1.91572 A9 1.91772 -0.00010 -0.00057 -0.00008 -0.00065 1.91707 A10 1.91207 -0.00003 0.00016 0.00041 0.00056 1.91263 A11 1.88722 -0.00004 0.00064 -0.00019 0.00045 1.88767 A12 1.86513 -0.00006 -0.00264 -0.00138 -0.00402 1.86112 A13 1.96275 0.00033 0.00156 0.00218 0.00373 1.96648 A14 1.91206 -0.00003 0.00016 0.00041 0.00056 1.91263 A15 1.88723 -0.00004 0.00064 -0.00019 0.00045 1.88767 A16 1.91620 -0.00012 0.00064 -0.00111 -0.00048 1.91572 A17 1.91771 -0.00010 -0.00056 -0.00007 -0.00064 1.91707 A18 1.86514 -0.00006 -0.00264 -0.00138 -0.00402 1.86112 A19 2.18543 0.00015 0.00006 0.00105 0.00111 2.18655 A20 2.01895 0.00009 0.00237 -0.00057 0.00180 2.02075 A21 2.07866 -0.00024 -0.00241 -0.00048 -0.00288 2.07578 A22 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12729 A23 2.12310 -0.00002 -0.00081 0.00035 -0.00046 2.12264 A24 2.03203 0.00008 0.00136 -0.00015 0.00121 2.03324 D1 3.12860 0.00004 0.00298 -0.00011 0.00287 3.13146 D2 0.00557 0.00002 0.00124 -0.00032 0.00092 0.00649 D3 -0.01925 0.00006 0.00156 0.00222 0.00377 -0.01548 D4 3.14091 0.00005 -0.00019 0.00201 0.00182 -3.14045 D5 -2.03015 -0.00009 -0.00864 -0.01280 -0.02144 -2.05159 D6 0.10351 0.00002 -0.00692 -0.01158 -0.01850 0.08501 D7 2.14998 -0.00019 -0.01009 -0.01395 -0.02404 2.12594 D8 1.09344 -0.00007 -0.00700 -0.01260 -0.01960 1.07385 D9 -3.05608 0.00004 -0.00528 -0.01137 -0.01665 -3.07273 D10 -1.00961 -0.00017 -0.00845 -0.01375 -0.02219 -1.03180 D11 3.14158 0.00000 0.00002 -0.00001 0.00001 -3.14159 D12 -1.00561 0.00006 0.00200 0.00036 0.00236 -1.00325 D13 1.02105 -0.00006 -0.00070 -0.00117 -0.00187 1.01918 D14 1.00559 -0.00006 -0.00196 -0.00037 -0.00234 1.00325 D15 3.14158 0.00000 0.00002 -0.00001 0.00001 3.14159 D16 -1.11494 -0.00011 -0.00268 -0.00154 -0.00422 -1.11917 D17 -1.02107 0.00006 0.00073 0.00115 0.00189 -1.01918 D18 1.11493 0.00011 0.00271 0.00152 0.00424 1.11916 D19 3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D20 2.03000 0.00009 0.00867 0.01287 0.02154 2.05155 D21 -1.09357 0.00007 0.00705 0.01264 0.01968 -1.07389 D22 -0.10365 -0.00002 0.00695 0.01164 0.01860 -0.08506 D23 3.05596 -0.00003 0.00533 0.01141 0.01674 3.07269 D24 -2.15013 0.00019 0.01012 0.01402 0.02414 -2.12599 D25 1.00948 0.00017 0.00850 0.01379 0.02228 1.03176 D26 -3.12857 -0.00004 -0.00297 0.00009 -0.00288 -3.13146 D27 0.01927 -0.00006 -0.00155 -0.00223 -0.00378 0.01549 D28 -0.00557 -0.00002 -0.00124 0.00032 -0.00092 -0.00649 D29 -3.14091 -0.00005 0.00018 -0.00199 -0.00182 3.14046 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.031474 0.001800 NO RMS Displacement 0.011445 0.001200 NO Predicted change in Energy=-1.657587D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.993588 0.224346 0.138514 2 6 0 1.879803 -0.447522 -0.154939 3 6 0 0.557418 0.175183 -0.507950 4 6 0 -0.557424 -0.175171 0.507967 5 6 0 -1.879807 0.447532 0.154951 6 6 0 -2.993577 -0.224340 -0.138554 7 1 0 3.919436 -0.283441 0.395571 8 1 0 3.023210 1.312427 0.128011 9 1 0 1.899150 -1.538982 -0.129842 10 1 0 0.666296 1.265888 -0.573368 11 1 0 0.236070 -0.169284 -1.501699 12 1 0 -0.666298 -1.265877 0.573381 13 1 0 -0.236076 0.169294 1.501717 14 1 0 -1.899169 1.538992 0.129890 15 1 0 -3.919424 0.283443 -0.395619 16 1 0 -3.023187 -1.312422 -0.128083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333432 0.000000 3 C 2.520964 1.503688 0.000000 4 C 3.592464 2.540412 1.548453 0.000000 5 C 4.878531 3.877089 2.540409 1.503688 0.000000 6 C 6.010344 4.878515 3.592442 2.520962 1.333432 7 H 1.086793 2.118983 3.511388 4.479579 5.850080 8 H 1.088535 2.117750 2.788889 3.895928 4.978790 9 H 2.092639 1.091920 2.209428 2.881238 4.278768 10 H 2.647240 2.140900 1.098076 2.177941 2.771786 11 H 3.232515 2.143137 1.099755 2.160653 2.757152 12 H 3.975506 2.771784 2.177938 1.098076 2.140901 13 H 3.506007 2.757156 2.160654 1.099754 2.143139 14 H 5.066305 4.278784 2.881256 2.209430 1.091920 15 H 6.933869 5.850066 4.479560 3.511387 2.118983 16 H 6.215651 4.978763 3.895895 2.788886 2.117750 6 7 8 9 10 6 C 0.000000 7 H 6.933868 0.000000 8 H 6.215661 1.849758 0.000000 9 H 5.066274 2.435980 3.075799 0.000000 10 H 3.975489 3.731244 2.459501 3.095794 0.000000 11 H 3.505968 4.144858 3.552405 2.554192 1.762558 12 H 2.647240 4.693160 4.523105 2.674067 3.082316 13 H 3.232530 4.323980 3.717091 3.184239 2.514512 14 H 2.092638 6.103115 4.927591 4.895775 2.674092 15 H 1.086793 7.899055 7.037981 6.103087 4.693146 16 H 1.088535 7.037970 6.596540 4.927548 4.523079 11 12 13 14 15 11 H 0.000000 12 H 2.514506 0.000000 13 H 3.059095 1.762559 0.000000 14 H 3.184264 3.095795 2.554185 0.000000 15 H 4.323945 3.731244 4.144872 2.435979 0.000000 16 H 3.717034 2.459500 3.552424 3.075798 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 -2.994267 -0.207746 0.149305 2 6 0 -1.878405 0.445001 -0.177517 3 6 0 -0.557982 -0.198825 -0.498535 4 6 0 0.557989 0.198823 0.498557 5 6 0 1.878410 -0.445001 0.177534 6 6 0 2.994256 0.207748 -0.149340 7 1 0 -3.918516 0.315235 0.380330 8 1 0 -3.027281 -1.294876 0.193663 9 1 0 -1.894348 1.536393 -0.207476 10 1 0 -0.670262 -1.291096 -0.508899 11 1 0 -0.235603 0.094105 -1.508349 12 1 0 0.670265 1.291095 0.508916 13 1 0 0.235610 -0.094105 1.508371 14 1 0 1.894368 -1.536392 0.207529 15 1 0 3.918505 -0.315231 -0.380373 16 1 0 3.027258 1.294877 -0.193730 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1689120 1.3376125 1.3179175 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5516020527 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=19752259. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611703554 A.U. after 14 cycles Convg = 0.2288D-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 0.000035883 0.000157039 -0.000070251 2 6 0.000195122 -0.000253027 0.000142301 3 6 -0.000337823 0.000224495 -0.000256220 4 6 0.000338440 -0.000224513 0.000255943 5 6 -0.000195785 0.000252767 -0.000142543 6 6 -0.000035836 -0.000156952 0.000070881 7 1 0.000039016 -0.000000508 -0.000022632 8 1 0.000049290 -0.000000825 0.000030830 9 1 -0.000115210 0.000030824 0.000013570 10 1 0.000023961 -0.000066705 0.000082183 11 1 0.000066407 0.000007325 0.000050051 12 1 -0.000024171 0.000066772 -0.000082083 13 1 -0.000066558 -0.000007250 -0.000049879 14 1 0.000115533 -0.000030782 -0.000013682 15 1 -0.000039015 0.000000518 0.000022628 16 1 -0.000049254 0.000000822 -0.000031098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338440 RMS 0.000132647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000235477 RMS 0.000065431 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= -2.20D-05 DEPred=-1.66D-05 R= 1.33D+00 SS= 1.41D+00 RLast= 7.29D-02 DXNew= 5.6455D-01 2.1873D-01 Trust test= 1.33D+00 RLast= 7.29D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00230 0.00319 0.00648 0.01694 0.01704 Eigenvalues --- 0.03131 0.03198 0.03198 0.03222 0.04028 Eigenvalues --- 0.04032 0.05394 0.05426 0.09185 0.09334 Eigenvalues --- 0.12841 0.12914 0.15939 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16901 0.21807 0.21943 Eigenvalues --- 0.22000 0.22047 0.27175 0.31462 0.33732 Eigenvalues --- 0.35301 0.35331 0.35424 0.35866 0.36367 Eigenvalues --- 0.36535 0.36648 0.36761 0.36807 0.37489 Eigenvalues --- 0.62898 0.696931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.36934968D-07. DIIS coeffs: 1.37268 -0.49835 0.12567 Iteration 1 RMS(Cart)= 0.00630467 RMS(Int)= 0.00001329 Iteration 2 RMS(Cart)= 0.00001957 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 2.51982 0.00017 0.00017 -0.00003 0.00014 2.51996 R2 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R3 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R4 2.84156 0.00024 -0.00016 0.00036 0.00020 2.84176 R5 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R6 2.92615 0.00000 -0.00047 -0.00037 -0.00084 2.92531 R7 2.07506 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R8 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 R9 2.84156 0.00024 -0.00016 0.00037 0.00020 2.84176 R10 2.07506 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R11 2.07823 -0.00007 0.00011 -0.00004 0.00008 2.07831 R12 2.51982 0.00017 0.00017 -0.00004 0.00013 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 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A2 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A3 2.03324 -0.00005 0.00011 -0.00014 -0.00003 2.03321 A4 2.18655 0.00000 0.00040 -0.00029 0.00011 2.18666 A5 2.07578 0.00011 -0.00047 0.00067 0.00019 2.07597 A6 2.02075 -0.00011 0.00008 -0.00035 -0.00027 2.02048 A7 1.96648 -0.00004 0.00100 -0.00077 0.00023 1.96671 A8 1.91572 -0.00001 -0.00034 0.00007 -0.00026 1.91546 A9 1.91707 -0.00001 -0.00010 -0.00045 -0.00055 1.91651 A10 1.91263 0.00002 0.00017 0.00015 0.00032 1.91295 A11 1.88767 0.00003 0.00001 0.00042 0.00043 1.88810 A12 1.86112 0.00002 -0.00084 0.00066 -0.00018 1.86094 A13 1.96648 -0.00004 0.00100 -0.00077 0.00023 1.96671 A14 1.91263 0.00002 0.00017 0.00015 0.00032 1.91295 A15 1.88767 0.00003 0.00001 0.00042 0.00043 1.88810 A16 1.91572 -0.00001 -0.00034 0.00007 -0.00027 1.91546 A17 1.91707 -0.00001 -0.00010 -0.00046 -0.00056 1.91652 A18 1.86112 0.00002 -0.00084 0.00066 -0.00018 1.86094 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 2.03324 -0.00005 0.00011 -0.00014 -0.00003 2.03321 D1 3.13146 0.00003 0.00033 0.00237 0.00270 3.13416 D2 0.00649 0.00001 0.00003 0.00034 0.00037 0.00686 D3 -0.01548 0.00003 0.00102 0.00115 0.00217 -0.01331 D4 -3.14045 0.00000 0.00073 -0.00088 -0.00016 -3.14061 D5 -2.05159 -0.00005 -0.00584 -0.00650 -0.01233 -2.06393 D6 0.08501 -0.00005 -0.00517 -0.00679 -0.01196 0.07306 D7 2.12594 -0.00004 -0.00645 -0.00621 -0.01265 2.11329 D8 1.07385 -0.00003 -0.00556 -0.00452 -0.01007 1.06377 D9 -3.07273 -0.00003 -0.00489 -0.00481 -0.00970 -3.08242 D10 -1.03180 -0.00002 -0.00617 -0.00422 -0.01039 -1.04219 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -1.00325 -0.00003 0.00038 -0.00033 0.00005 -1.00319 D13 1.01918 0.00003 -0.00052 0.00078 0.00025 1.01943 D14 1.00325 0.00002 -0.00038 0.00033 -0.00005 1.00320 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -1.11917 0.00005 -0.00091 0.00111 0.00020 -1.11896 D17 -1.01918 -0.00003 0.00052 -0.00077 -0.00025 -1.01943 D18 1.11916 -0.00005 0.00090 -0.00110 -0.00020 1.11897 D19 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 2.05155 0.00005 0.00587 0.00651 0.01238 2.06392 D21 -1.07389 0.00003 0.00558 0.00454 0.01012 -1.06377 D22 -0.08506 0.00005 0.00520 0.00680 0.01200 -0.07306 D23 3.07269 0.00003 0.00491 0.00482 0.00973 3.08243 D24 -2.12599 0.00004 0.00648 0.00622 0.01269 -2.11329 D25 1.03176 0.00002 0.00619 0.00424 0.01043 1.04219 D26 -3.13146 -0.00003 -0.00033 -0.00236 -0.00270 -3.13415 D27 0.01549 -0.00003 -0.00102 -0.00115 -0.00218 0.01332 D28 -0.00649 -0.00001 -0.00003 -0.00034 -0.00037 -0.00686 D29 3.14046 0.00000 -0.00072 0.00087 0.00015 3.14061 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.016701 0.001800 NO RMS Displacement 0.006303 0.001200 NO Predicted change in Energy=-2.571226D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996653 0.224831 0.136465 2 6 0 1.880569 -0.446078 -0.150709 3 6 0 0.558914 0.177644 -0.505118 4 6 0 -0.558915 -0.177631 0.505116 5 6 0 -1.880569 0.446086 0.150705 6 6 0 -2.996650 -0.224827 -0.136473 7 1 0 3.922187 -0.284032 0.392475 8 1 0 3.028827 1.312761 0.121180 9 1 0 1.897611 -1.537444 -0.121060 10 1 0 0.667820 1.268623 -0.565479 11 1 0 0.241577 -0.162498 -1.501686 12 1 0 -0.667817 -1.268611 0.565478 13 1 0 -0.241577 0.162511 1.501683 14 1 0 -1.897616 1.537453 0.121052 15 1 0 -3.922184 0.284033 -0.392490 16 1 0 -3.028820 -1.312756 -0.121189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333503 0.000000 3 C 2.521194 1.503796 0.000000 4 C 3.597212 2.540324 1.548009 0.000000 5 C 4.882259 3.877237 2.540324 1.503796 0.000000 6 C 6.016341 4.882255 3.597209 2.521193 1.333503 7 H 1.086783 2.118847 3.511469 4.483779 5.853503 8 H 1.088512 2.118002 2.789482 3.903917 4.985396 9 H 2.092803 1.091902 2.209329 2.876752 4.275850 10 H 2.646826 2.140792 1.098062 2.177774 2.771962 11 H 3.228622 2.142860 1.099794 2.160617 2.757585 12 H 3.980296 2.771958 2.177773 1.098062 2.140792 13 H 3.514803 2.757587 2.160617 1.099794 2.142861 14 H 5.067256 4.275854 2.876754 2.209330 1.091902 15 H 6.939279 5.853499 4.483776 3.511468 2.118847 16 H 6.223896 4.985389 3.903913 2.789480 2.118002 6 7 8 9 10 6 C 0.000000 7 H 6.939278 0.000000 8 H 6.223900 1.849713 0.000000 9 H 5.067246 2.435912 3.076036 0.000000 10 H 3.980298 3.730860 2.459229 3.095788 0.000000 11 H 3.514797 4.141196 3.546667 2.557157 1.762462 12 H 2.646825 4.697601 4.530569 2.669274 3.082295 13 H 3.228624 4.332052 3.731542 3.177935 2.514686 14 H 2.092802 6.104226 4.931565 4.890537 2.669280 15 H 1.086783 7.903987 7.045473 6.104217 4.697603 16 H 1.088512 7.045468 6.606601 4.931552 4.530569 11 12 13 14 15 11 H 0.000000 12 H 2.514686 0.000000 13 H 3.059297 1.762462 0.000000 14 H 3.177933 3.095789 2.557161 0.000000 15 H 4.332044 3.730859 4.141198 2.435911 0.000000 16 H 3.731536 2.459226 3.546668 3.076035 1.849713 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 -2.997444 -0.204711 0.150058 2 6 0 -1.878939 0.442332 -0.179354 3 6 0 -0.559582 -0.207639 -0.492783 4 6 0 0.559583 0.207635 0.492787 5 6 0 1.878941 -0.442333 0.179355 6 6 0 2.997442 0.204715 -0.150061 7 1 0 -3.921106 0.322887 0.372731 8 1 0 -3.033580 -1.291257 0.204581 9 1 0 -1.892006 1.533408 -0.219771 10 1 0 -0.672462 -1.299840 -0.483063 11 1 0 -0.241059 0.066723 -1.509058 12 1 0 0.672460 1.299837 0.483067 13 1 0 0.241060 -0.066728 1.509062 14 1 0 1.892012 -1.533408 0.219769 15 1 0 3.921104 -0.322880 -0.372741 16 1 0 3.033574 1.291261 -0.204584 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2452978 1.3358265 1.3156311 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5177250153 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=19752259. SCF Done: E(RB3LYP) = -234.611708792 A.U. after 8 cycles Convg = 0.6912D-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 -0.000029910 0.000050709 -0.000067676 2 6 0.000235734 -0.000136033 0.000050028 3 6 -0.000192141 0.000192419 -0.000231742 4 6 0.000192524 -0.000192493 0.000231746 5 6 -0.000236264 0.000135866 -0.000050443 6 6 0.000030080 -0.000050597 0.000067660 7 1 0.000044504 0.000006636 0.000021730 8 1 0.000025523 0.000005720 0.000022074 9 1 -0.000084738 0.000016898 0.000003328 10 1 0.000015687 -0.000051218 0.000060794 11 1 0.000033329 -0.000012889 0.000056257 12 1 -0.000015776 0.000051279 -0.000060719 13 1 -0.000033371 0.000012929 -0.000056174 14 1 0.000084916 -0.000016857 -0.000003176 15 1 -0.000044549 -0.000006642 -0.000021627 16 1 -0.000025548 -0.000005726 -0.000022059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236264 RMS 0.000098878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000204751 RMS 0.000048339 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= -5.24D-06 DEPred=-2.57D-06 R= 2.04D+00 SS= 1.41D+00 RLast= 3.94D-02 DXNew= 5.6455D-01 1.1812D-01 Trust test= 2.04D+00 RLast= 3.94D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00226 0.00230 0.00648 0.01704 0.01748 Eigenvalues --- 0.03144 0.03198 0.03198 0.03295 0.04026 Eigenvalues --- 0.04029 0.05347 0.05392 0.09189 0.09338 Eigenvalues --- 0.12843 0.12914 0.15979 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16210 0.21783 0.21943 Eigenvalues --- 0.22000 0.22075 0.27509 0.31462 0.32634 Eigenvalues --- 0.35127 0.35331 0.35424 0.35461 0.36367 Eigenvalues --- 0.36416 0.36648 0.36707 0.36807 0.37822 Eigenvalues --- 0.62898 0.685731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.52940519D-07. DIIS coeffs: 1.50622 -0.45983 -0.15916 0.11277 Iteration 1 RMS(Cart)= 0.00314699 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000463 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 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R2 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R3 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R4 2.84176 0.00020 0.00065 0.00013 0.00078 2.84254 R5 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R6 2.92531 0.00009 0.00004 0.00009 0.00014 2.92545 R7 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R8 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R9 2.84176 0.00020 0.00065 0.00013 0.00078 2.84254 R10 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R11 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 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 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702 A2 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A3 2.03321 -0.00004 -0.00026 -0.00001 -0.00027 2.03294 A4 2.18666 0.00000 0.00009 -0.00010 -0.00001 2.18665 A5 2.07597 0.00008 0.00050 0.00014 0.00064 2.07661 A6 2.02048 -0.00008 -0.00058 -0.00005 -0.00063 2.01985 A7 1.96671 -0.00001 -0.00006 -0.00010 -0.00016 1.96655 A8 1.91546 -0.00001 -0.00030 0.00007 -0.00023 1.91523 A9 1.91651 -0.00001 -0.00018 -0.00024 -0.00043 1.91609 A10 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A11 1.88810 0.00000 0.00010 0.00008 0.00018 1.88828 A12 1.86094 0.00003 0.00031 0.00024 0.00056 1.86150 A13 1.96671 -0.00001 -0.00006 -0.00011 -0.00016 1.96655 A14 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A15 1.88810 0.00000 0.00010 0.00008 0.00018 1.88828 A16 1.91546 -0.00001 -0.00030 0.00007 -0.00023 1.91523 A17 1.91652 -0.00001 -0.00018 -0.00024 -0.00043 1.91609 A18 1.86094 0.00003 0.00031 0.00024 0.00056 1.86150 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 0.00014 0.00006 2.12702 A23 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A24 2.03321 -0.00004 -0.00026 -0.00001 -0.00027 2.03294 D1 3.13416 -0.00002 0.00083 -0.00101 -0.00018 3.13398 D2 0.00686 -0.00001 -0.00004 -0.00006 -0.00011 0.00675 D3 -0.01331 0.00001 0.00092 -0.00016 0.00077 -0.01255 D4 -3.14061 0.00002 0.00005 0.00079 0.00083 -3.13977 D5 -2.06393 -0.00001 -0.00531 -0.00051 -0.00582 -2.06975 D6 0.07306 -0.00002 -0.00536 -0.00057 -0.00594 0.06712 D7 2.11329 0.00000 -0.00526 -0.00038 -0.00564 2.10765 D8 1.06377 -0.00002 -0.00444 -0.00143 -0.00588 1.05790 D9 -3.08242 -0.00003 -0.00450 -0.00149 -0.00599 -3.08842 D10 -1.04219 -0.00001 -0.00440 -0.00130 -0.00570 -1.04789 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -1.00319 -0.00002 -0.00031 0.00000 -0.00031 -1.00351 D13 1.01943 0.00002 0.00020 0.00032 0.00052 1.01995 D14 1.00320 0.00002 0.00031 0.00001 0.00031 1.00351 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -1.11896 0.00004 0.00051 0.00032 0.00083 -1.11813 D17 -1.01943 -0.00002 -0.00020 -0.00032 -0.00052 -1.01995 D18 1.11897 -0.00004 -0.00051 -0.00032 -0.00083 1.11814 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 2.06392 0.00001 0.00533 0.00051 0.00584 2.06976 D21 -1.06377 0.00002 0.00446 0.00143 0.00589 -1.05789 D22 -0.07306 0.00002 0.00538 0.00057 0.00595 -0.06711 D23 3.08243 0.00003 0.00451 0.00149 0.00600 3.08843 D24 -2.11329 0.00000 0.00528 0.00038 0.00566 -2.10764 D25 1.04219 0.00001 0.00441 0.00129 0.00571 1.04790 D26 -3.13415 0.00002 -0.00083 0.00101 0.00017 -3.13399 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 -0.00078 -0.00083 3.13977 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.008316 0.001800 NO RMS Displacement 0.003147 0.001200 NO Predicted change in Energy=-7.901351D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998337 0.225050 0.135114 2 6 0 1.881193 -0.445373 -0.149132 3 6 0 0.559531 0.179069 -0.503993 4 6 0 -0.559528 -0.179059 0.503981 5 6 0 -1.881191 0.445381 0.149120 6 6 0 -2.998338 -0.225043 -0.135112 7 1 0 3.923592 -0.284142 0.391748 8 1 0 3.031775 1.312903 0.117610 9 1 0 1.896341 -1.536653 -0.116673 10 1 0 0.668468 1.270110 -0.561382 11 1 0 0.244005 -0.159111 -1.501709 12 1 0 -0.668465 -1.270100 0.561372 13 1 0 -0.244002 0.159121 1.501697 14 1 0 -1.896337 1.536661 0.116651 15 1 0 -3.923594 0.284148 -0.391744 16 1 0 -3.031777 -1.312896 -0.117598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333519 0.000000 3 C 2.521576 1.504209 0.000000 4 C 3.599691 2.540591 1.548083 0.000000 5 C 4.884520 3.877877 2.540591 1.504209 0.000000 6 C 6.019611 4.884523 3.599696 2.521576 1.333519 7 H 1.086846 2.118948 3.511954 4.485756 5.855474 8 H 1.088507 2.118141 2.789975 3.908029 4.989070 9 H 2.093177 1.091868 2.209249 2.873946 4.274208 10 H 2.646799 2.140919 1.097967 2.177858 2.772319 11 H 3.226936 2.142848 1.099709 2.160753 2.758098 12 H 3.982789 2.772318 2.177858 1.097967 2.140919 13 H 3.519184 2.758098 2.160753 1.099709 2.142848 14 H 5.067396 4.274206 2.873943 2.209249 1.091868 15 H 6.942204 5.855477 4.485761 3.511954 2.118948 16 H 6.228276 4.989075 3.908037 2.789975 2.118142 6 7 8 9 10 6 C 0.000000 7 H 6.942203 0.000000 8 H 6.228274 1.849606 0.000000 9 H 5.067400 2.436601 3.076373 0.000000 10 H 3.982795 3.730950 2.459284 3.095700 0.000000 11 H 3.519193 4.140069 3.544105 2.558546 1.762684 12 H 2.646799 4.699774 4.534380 2.666275 3.082310 13 H 3.226932 4.335587 3.738665 3.174247 2.514596 14 H 2.093177 6.104308 4.933189 4.887137 2.666272 15 H 1.086846 7.906652 7.049463 6.104312 4.699780 16 H 1.088507 7.049463 6.611868 4.933195 4.534388 11 12 13 14 15 11 H 0.000000 12 H 2.514597 0.000000 13 H 3.059390 1.762684 0.000000 14 H 3.174240 3.095700 2.558550 0.000000 15 H 4.335594 3.730950 4.140066 2.436601 0.000000 16 H 3.738680 2.459284 3.544099 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 -2.999175 0.203168 -0.150329 2 6 0 -1.879457 -0.441046 0.180571 3 6 0 -0.560300 0.212144 0.490105 4 6 0 0.560298 -0.212143 -0.490100 5 6 0 1.879456 0.441046 -0.180566 6 6 0 2.999177 -0.203170 0.150321 7 1 0 -3.922393 -0.326550 -0.370104 8 1 0 -3.036871 1.289386 -0.209968 9 1 0 -1.890330 -1.531933 0.225542 10 1 0 -0.673513 1.304074 0.470035 11 1 0 -0.243597 -0.053233 1.509239 12 1 0 0.673511 -1.304073 -0.470032 13 1 0 0.243595 0.053235 -1.509234 14 1 0 1.890328 1.531934 -0.225527 15 1 0 3.922396 0.326547 0.370094 16 1 0 3.036875 -1.289389 0.209949 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773032 1.3347690 1.3143450 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4859587415 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=19752259. SCF Done: E(RB3LYP) = -234.611710350 A.U. after 12 cycles Convg = 0.3154D-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 -0.000014869 -0.000013630 0.000005798 2 6 0.000022094 0.000006659 0.000027905 3 6 -0.000015052 0.000016102 -0.000036514 4 6 0.000015075 -0.000016142 0.000036481 5 6 -0.000022169 -0.000006662 -0.000027830 6 6 0.000014896 0.000013652 -0.000005780 7 1 0.000009694 0.000007580 -0.000010205 8 1 0.000002453 0.000005776 -0.000005324 9 1 -0.000008690 -0.000001470 -0.000017330 10 1 0.000000755 -0.000003783 0.000009041 11 1 -0.000008649 0.000003822 0.000002114 12 1 -0.000000745 0.000003783 -0.000009037 13 1 0.000008623 -0.000003799 -0.000002141 14 1 0.000008711 0.000001477 0.000017348 15 1 -0.000009678 -0.000007588 0.000010159 16 1 -0.000002450 -0.000005779 0.000005312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036514 RMS 0.000013635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015536 RMS 0.000006627 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=-7.90D-07 R= 1.97D+00 SS= 1.41D+00 RLast= 2.04D-02 DXNew= 5.6455D-01 6.1329D-02 Trust test= 1.97D+00 RLast= 2.04D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00230 0.00232 0.00648 0.01705 0.01763 Eigenvalues --- 0.03144 0.03198 0.03198 0.03336 0.04028 Eigenvalues --- 0.04033 0.04859 0.05392 0.09212 0.09337 Eigenvalues --- 0.12842 0.12935 0.14600 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16092 0.21608 0.21944 Eigenvalues --- 0.22000 0.22055 0.27239 0.30170 0.31462 Eigenvalues --- 0.35066 0.35331 0.35424 0.35424 0.36367 Eigenvalues --- 0.36422 0.36648 0.36708 0.36807 0.37874 Eigenvalues --- 0.62898 0.680951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 0.90207 0.20108 -0.13834 0.03090 0.00428 Iteration 1 RMS(Cart)= 0.00008895 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 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R2 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R3 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R4 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R5 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R6 2.92545 0.00000 0.00003 0.00000 0.00003 2.92549 R7 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R8 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R9 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R10 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R11 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 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 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A2 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A3 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 A4 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A5 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A6 2.01985 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A7 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A8 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A9 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A10 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A11 1.88828 0.00000 0.00001 -0.00002 -0.00002 1.88827 A12 1.86150 0.00000 0.00009 0.00000 0.00009 1.86159 A13 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A14 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A15 1.88828 0.00000 0.00001 -0.00002 -0.00002 1.88827 A16 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A17 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A18 1.86150 0.00000 0.00009 0.00000 0.00009 1.86158 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 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A23 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A24 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 D1 3.13398 0.00001 0.00017 0.00005 0.00021 3.13420 D2 0.00675 0.00000 0.00001 -0.00001 0.00000 0.00675 D3 -0.01255 0.00000 0.00000 -0.00005 -0.00004 -0.01259 D4 -3.13977 -0.00001 -0.00016 -0.00010 -0.00026 -3.14003 D5 -2.06975 0.00000 0.00013 -0.00004 0.00008 -2.06967 D6 0.06712 -0.00001 0.00006 -0.00008 -0.00003 0.06709 D7 2.10765 0.00000 0.00018 -0.00007 0.00011 2.10776 D8 1.05790 0.00000 0.00029 0.00001 0.00029 1.05819 D9 -3.08842 0.00000 0.00022 -0.00004 0.00018 -3.08824 D10 -1.04789 0.00001 0.00034 -0.00002 0.00032 -1.04757 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -1.00351 -0.00001 -0.00006 -0.00005 -0.00012 -1.00362 D13 1.01995 0.00000 0.00005 -0.00008 -0.00003 1.01992 D14 1.00351 0.00001 0.00006 0.00005 0.00011 1.00362 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -1.11813 0.00000 0.00011 -0.00002 0.00009 -1.11805 D17 -1.01995 0.00000 -0.00005 0.00008 0.00003 -1.01992 D18 1.11814 0.00000 -0.00011 0.00002 -0.00009 1.11805 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 2.06976 0.00000 -0.00013 0.00004 -0.00009 2.06967 D21 -1.05789 0.00000 -0.00029 -0.00001 -0.00030 -1.05818 D22 -0.06711 0.00001 -0.00006 0.00008 0.00002 -0.06709 D23 3.08843 0.00000 -0.00022 0.00003 -0.00019 3.08824 D24 -2.10764 0.00000 -0.00018 0.00006 -0.00012 -2.10775 D25 1.04790 -0.00001 -0.00034 0.00001 -0.00032 1.04758 D26 -3.13399 -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 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000265 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-1.680350D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3335 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5042 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5481 -DE/DX = 0.0 ! ! R7 R(3,10) 1.098 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0997 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5042 -DE/DX = 0.0 ! ! R10 R(4,12) 1.098 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0997 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3335 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.869 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6515 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.4789 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.2858 -DE/DX = 0.0 ! ! A5 A(1,2,9) 118.9809 -DE/DX = 0.0 ! ! A6 A(3,2,9) 115.7286 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.675 -DE/DX = 0.0 ! ! A8 A(2,3,10) 109.7347 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.7837 -DE/DX = 0.0 ! ! A10 A(4,3,10) 109.6109 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.1906 -DE/DX = 0.0 ! ! A12 A(10,3,11) 106.6559 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.675 -DE/DX = 0.0 ! ! A14 A(3,4,12) 109.6109 -DE/DX = 0.0 ! ! A15 A(3,4,13) 108.1906 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.7347 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.7837 -DE/DX = 0.0 ! ! A18 A(12,4,13) 106.6559 -DE/DX = 0.0 ! ! A19 A(4,5,6) 125.2858 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.7286 -DE/DX = 0.0 ! ! A21 A(6,5,14) 118.9809 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.869 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.6515 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.4789 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.564 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) 0.387 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -0.7188 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -179.8958 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -118.5879 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) 3.8457 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) 120.7594 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) 60.613 -DE/DX = 0.0 ! ! D9 D(9,2,3,10) -176.9534 -DE/DX = 0.0 ! ! D10 D(9,2,3,11) -60.0398 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -179.9999 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) -57.4968 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) 58.4388 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) 57.4969 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) -179.9999 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -64.0644 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -58.4387 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) 64.0645 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) -180.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 118.5886 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -60.6124 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -3.8451 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 176.954 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) -120.7587 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 60.0404 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) -179.5641 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 0.7187 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -0.387 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 179.8959 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998337 0.225050 0.135114 2 6 0 1.881193 -0.445373 -0.149132 3 6 0 0.559531 0.179069 -0.503993 4 6 0 -0.559528 -0.179059 0.503981 5 6 0 -1.881191 0.445381 0.149120 6 6 0 -2.998338 -0.225043 -0.135112 7 1 0 3.923592 -0.284142 0.391748 8 1 0 3.031775 1.312903 0.117610 9 1 0 1.896341 -1.536653 -0.116673 10 1 0 0.668468 1.270110 -0.561382 11 1 0 0.244005 -0.159111 -1.501709 12 1 0 -0.668465 -1.270100 0.561372 13 1 0 -0.244002 0.159121 1.501697 14 1 0 -1.896337 1.536661 0.116651 15 1 0 -3.923594 0.284148 -0.391744 16 1 0 -3.031777 -1.312896 -0.117598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333519 0.000000 3 C 2.521576 1.504209 0.000000 4 C 3.599691 2.540591 1.548083 0.000000 5 C 4.884520 3.877877 2.540591 1.504209 0.000000 6 C 6.019611 4.884523 3.599696 2.521576 1.333519 7 H 1.086846 2.118948 3.511954 4.485756 5.855474 8 H 1.088507 2.118141 2.789975 3.908029 4.989070 9 H 2.093177 1.091868 2.209249 2.873946 4.274208 10 H 2.646799 2.140919 1.097967 2.177858 2.772319 11 H 3.226936 2.142848 1.099709 2.160753 2.758098 12 H 3.982789 2.772318 2.177858 1.097967 2.140919 13 H 3.519184 2.758098 2.160753 1.099709 2.142848 14 H 5.067396 4.274206 2.873943 2.209249 1.091868 15 H 6.942204 5.855477 4.485761 3.511954 2.118948 16 H 6.228276 4.989075 3.908037 2.789975 2.118142 6 7 8 9 10 6 C 0.000000 7 H 6.942203 0.000000 8 H 6.228274 1.849606 0.000000 9 H 5.067400 2.436601 3.076373 0.000000 10 H 3.982795 3.730950 2.459284 3.095700 0.000000 11 H 3.519193 4.140069 3.544105 2.558546 1.762684 12 H 2.646799 4.699774 4.534380 2.666275 3.082310 13 H 3.226932 4.335587 3.738665 3.174247 2.514596 14 H 2.093177 6.104308 4.933189 4.887137 2.666272 15 H 1.086846 7.906652 7.049463 6.104312 4.699780 16 H 1.088507 7.049463 6.611868 4.933195 4.534388 11 12 13 14 15 11 H 0.000000 12 H 2.514597 0.000000 13 H 3.059390 1.762684 0.000000 14 H 3.174240 3.095700 2.558550 0.000000 15 H 4.335594 3.730950 4.140066 2.436601 0.000000 16 H 3.738680 2.459284 3.544099 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 -2.999175 0.203168 -0.150329 2 6 0 -1.879457 -0.441046 0.180571 3 6 0 -0.560300 0.212144 0.490105 4 6 0 0.560298 -0.212143 -0.490100 5 6 0 1.879456 0.441046 -0.180566 6 6 0 2.999177 -0.203170 0.150321 7 1 0 -3.922393 -0.326550 -0.370104 8 1 0 -3.036871 1.289386 -0.209968 9 1 0 -1.890330 -1.531933 0.225542 10 1 0 -0.673513 1.304074 0.470035 11 1 0 -0.243597 -0.053233 1.509239 12 1 0 0.673511 -1.304073 -0.470032 13 1 0 0.243595 0.053235 -1.509234 14 1 0 1.890328 1.531934 -0.225527 15 1 0 3.922396 0.326547 0.370094 16 1 0 3.036875 -1.289389 0.209949 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773032 1.3347690 1.3143450 ********************************************************************** 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 -0.76793 -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 5.007050 0.684987 -0.032343 -0.001595 -0.000045 -0.000001 2 C 0.684987 4.770391 0.388361 -0.041030 0.003959 -0.000045 3 C -0.032343 0.388361 5.054533 0.351928 -0.041030 -0.001595 4 C -0.001595 -0.041030 0.351928 5.054533 0.388361 -0.032343 5 C -0.000045 0.003959 -0.041030 0.388361 4.770391 0.684987 6 C -0.000001 -0.000045 -0.001595 -0.032343 0.684987 5.007050 7 H 0.365379 -0.024702 0.004904 -0.000103 0.000002 0.000000 8 H 0.368717 -0.035268 -0.012412 0.000191 -0.000008 0.000000 9 H -0.047489 0.367101 -0.056899 -0.002107 0.000030 0.000000 10 H -0.006775 -0.037947 0.367802 -0.038447 -0.002065 0.000082 11 H 0.000816 -0.032391 0.363104 -0.044004 0.000502 0.001651 12 H 0.000082 -0.002065 -0.038447 0.367802 -0.037947 -0.006775 13 H 0.001651 0.000502 -0.044004 0.363104 -0.032391 0.000816 14 H 0.000000 0.000030 -0.002107 -0.056899 0.367101 -0.047489 15 H 0.000000 0.000002 -0.000103 0.004904 -0.024702 0.365379 16 H 0.000000 -0.000008 0.000191 -0.012413 -0.035268 0.368717 7 8 9 10 11 12 1 C 0.365379 0.368717 -0.047489 -0.006775 0.000816 0.000082 2 C -0.024702 -0.035268 0.367101 -0.037947 -0.032391 -0.002065 3 C 0.004904 -0.012412 -0.056899 0.367802 0.363104 -0.038447 4 C -0.000103 0.000191 -0.002107 -0.038447 -0.044004 0.367802 5 C 0.000002 -0.000008 0.000030 -0.002065 0.000502 -0.037947 6 C 0.000000 0.000000 0.000000 0.000082 0.001651 -0.006775 7 H 0.568439 -0.043773 -0.008201 0.000054 -0.000207 0.000005 8 H -0.043773 0.574892 0.006120 0.007093 0.000154 0.000020 9 H -0.008201 0.006120 0.610143 0.005400 -0.001951 0.004042 10 H 0.000054 0.007093 0.005400 0.597702 -0.035495 0.005350 11 H -0.000207 0.000154 -0.001951 -0.035495 0.596271 -0.004591 12 H 0.000005 0.000020 0.004042 0.005350 -0.004591 0.597702 13 H -0.000051 0.000066 -0.000168 -0.004591 0.006301 -0.035495 14 H 0.000000 0.000000 0.000006 0.004042 -0.000168 0.005400 15 H 0.000000 0.000000 0.000000 0.000005 -0.000051 0.000054 16 H 0.000000 0.000000 0.000000 0.000020 0.000066 0.007093 13 14 15 16 1 C 0.001651 0.000000 0.000000 0.000000 2 C 0.000502 0.000030 0.000002 -0.000008 3 C -0.044004 -0.002107 -0.000103 0.000191 4 C 0.363104 -0.056899 0.004904 -0.012413 5 C -0.032391 0.367101 -0.024702 -0.035268 6 C 0.000816 -0.047489 0.365379 0.368717 7 H -0.000051 0.000000 0.000000 0.000000 8 H 0.000066 0.000000 0.000000 0.000000 9 H -0.000168 0.000006 0.000000 0.000000 10 H -0.004591 0.004042 0.000005 0.000020 11 H 0.006301 -0.000168 -0.000051 0.000066 12 H -0.035495 0.005400 0.000054 0.007093 13 H 0.596271 -0.001951 -0.000207 0.000154 14 H -0.001951 0.610144 -0.008201 0.006120 15 H -0.000207 -0.008201 0.568439 -0.043773 16 H 0.000154 0.006120 -0.043773 0.574892 Mulliken atomic charges: 1 1 C -0.340435 2 C -0.041879 3 C -0.301883 4 C -0.301883 5 C -0.041879 6 C -0.340435 7 H 0.138254 8 H 0.134209 9 H 0.123972 10 H 0.137768 11 H 0.149993 12 H 0.137768 13 H 0.149994 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 -0.067972 2 C 0.082093 3 C -0.014121 4 C -0.014121 5 C 0.082093 6 C -0.067972 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.2720 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= 0.1567 XZ= 1.1432 YZ= -0.4382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= 0.1567 XZ= 1.1432 YZ= -0.4382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5346 YYYY= -100.4546 ZZZZ= -83.7475 XXXY= 8.2918 XXXZ= 27.3127 YYYX= -1.1986 YYYZ= -0.9522 ZZZX= -0.3391 ZZZY= -0.9001 XXYY= -187.1080 XXZZ= -215.9068 YYZZ= -33.4082 XXYZ= -0.2014 YYXZ= 0.4446 ZZXY= 0.0973 N-N= 2.114859587415D+02 E-N=-9.649384984021D+02 KE= 2.322230967937D+02 1|1|UNPC-CH-LAPTOP-04|FOpt|RB3LYP|6-31G(d)|C6H10|LW507|12-Feb-2010|0|| # opt b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,2.9 983371133,0.225049947,0.1351139826|C,1.8811930543,-0.4453730353,-0.149 1318671|C,0.5595310075,0.1790687738,-0.50399255|C,-0.5595283322,-0.179 059275,0.5039809879|C,-1.8811910007,0.4453811037,0.1491201589|C,-2.998 3378904,-0.2250428858,-0.1351123294|H,3.9235921361,-0.2841419222,0.391 7475723|H,3.0317745624,1.3129028891,0.1176100791|H,1.8963406536,-1.536 653458,-0.1166733214|H,0.6684679201,1.2701097887,-0.5613822593|H,0.244 0047108,-0.1591110189,-1.5017086608|H,-0.6684646796,-1.2701002879,0.56 1371934|H,-0.2440019705,0.1591214581,1.5016968336|H,-1.8963374166,1.53 66612454,0.1166514464|H,-3.9235938713,0.2841480757,-0.3917442816|H,-3. 0317770168,-1.3128955884,-0.1175976453||Version=IA32W-G09RevA.02|State =1-A|HF=-234.6117104|RMSD=3.154e-009|RMSF=1.364e-005|Dipole=0.,-0.0000 001,0.0000002|Quadrupole=-0.1052953,1.8402177,-1.7349224,-0.0635994,0. 8555692,0.0770854|PG=C01 [X(C6H10)]||@ TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 0 hours 12 minutes 16.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 12 14:38:55 2010.