Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/tc1309/Desktop/3rdyearlab/Physical Computational/Cope Rearrangement/Optimising the reactants and products/anti2/Gau-11402.inp" -scrdir="/Users/tc1309/Desktop/3rdyearlab/Physical Computational/Cope Rearrangement/Optimising the reactants and products/anti2/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 11426. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 7-Feb-2014 ****************************************** %chk=CR_anti2_opt_621g_d.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=15,26=3/3(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=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-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 -1.86673 0.36844 0.33461 C -0.55621 -0.37737 0.38868 H -1.87199 1.33195 0.8157 H -0.23607 -0.49027 1.41982 H -0.67792 -1.37074 -0.0298 C 0.55621 0.37737 -0.38868 H 0.67792 1.37074 0.0298 H 0.23607 0.49027 -1.41982 C 1.86673 -0.36844 -0.33461 H 1.87199 -1.33195 -0.8157 C -2.95557 -0.06808 -0.26218 H -3.86031 0.50911 -0.28371 H -2.98872 -1.0237 -0.75267 C 2.95557 0.06808 0.26218 H 2.98872 1.0237 0.75267 H 3.86031 -0.50911 0.28371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5088 estimate D2E/DX2 ! ! R2 R(1,3) 1.077 estimate D2E/DX2 ! ! R3 R(1,11) 1.3162 estimate D2E/DX2 ! ! R4 R(2,4) 1.0856 estimate D2E/DX2 ! ! R5 R(2,5) 1.0848 estimate D2E/DX2 ! ! R6 R(2,6) 1.5529 estimate D2E/DX2 ! ! R7 R(6,7) 1.0848 estimate D2E/DX2 ! ! R8 R(6,8) 1.0856 estimate D2E/DX2 ! ! R9 R(6,9) 1.5088 estimate D2E/DX2 ! ! R10 R(9,10) 1.077 estimate D2E/DX2 ! ! R11 R(9,14) 1.3162 estimate D2E/DX2 ! ! R12 R(11,12) 1.0734 estimate D2E/DX2 ! ! R13 R(11,13) 1.0747 estimate D2E/DX2 ! ! R14 R(14,15) 1.0747 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.4968 estimate D2E/DX2 ! ! A2 A(2,1,11) 124.8099 estimate D2E/DX2 ! ! A3 A(3,1,11) 119.6854 estimate D2E/DX2 ! ! A4 A(1,2,4) 109.9734 estimate D2E/DX2 ! ! A5 A(1,2,5) 109.9604 estimate D2E/DX2 ! ! A6 A(1,2,6) 111.3474 estimate D2E/DX2 ! ! A7 A(4,2,5) 107.7147 estimate D2E/DX2 ! ! A8 A(4,2,6) 108.3474 estimate D2E/DX2 ! ! A9 A(5,2,6) 109.4111 estimate D2E/DX2 ! ! A10 A(2,6,7) 109.4111 estimate D2E/DX2 ! ! A11 A(2,6,8) 108.3474 estimate D2E/DX2 ! ! A12 A(2,6,9) 111.3474 estimate D2E/DX2 ! ! A13 A(7,6,8) 107.7147 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.9604 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.9734 estimate D2E/DX2 ! ! A16 A(6,9,10) 115.4968 estimate D2E/DX2 ! ! A17 A(6,9,14) 124.8099 estimate D2E/DX2 ! ! A18 A(10,9,14) 119.6854 estimate D2E/DX2 ! ! A19 A(1,11,12) 121.8747 estimate D2E/DX2 ! ! A20 A(1,11,13) 121.8296 estimate D2E/DX2 ! ! A21 A(12,11,13) 116.2955 estimate D2E/DX2 ! ! A22 A(9,14,15) 121.8296 estimate D2E/DX2 ! ! A23 A(9,14,16) 121.8747 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2955 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 55.7964 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 174.2495 estimate D2E/DX2 ! ! D3 D(3,1,2,6) -64.3123 estimate D2E/DX2 ! ! D4 D(11,1,2,4) -125.2323 estimate D2E/DX2 ! ! D5 D(11,1,2,5) -6.7791 estimate D2E/DX2 ! ! D6 D(11,1,2,6) 114.659 estimate D2E/DX2 ! ! D7 D(2,1,11,12) -179.1058 estimate D2E/DX2 ! ! D8 D(2,1,11,13) 1.0674 estimate D2E/DX2 ! ! D9 D(3,1,11,12) -0.1745 estimate D2E/DX2 ! ! D10 D(3,1,11,13) 179.9987 estimate D2E/DX2 ! ! D11 D(1,2,6,7) 58.2424 estimate D2E/DX2 ! ! D12 D(1,2,6,8) -58.9355 estimate D2E/DX2 ! ! D13 D(1,2,6,9) 180.0 estimate D2E/DX2 ! ! D14 D(4,2,6,7) -62.8222 estimate D2E/DX2 ! ! D15 D(4,2,6,8) 180.0 estimate D2E/DX2 ! ! D16 D(4,2,6,9) 58.9355 estimate D2E/DX2 ! ! D17 D(5,2,6,7) 180.0 estimate D2E/DX2 ! ! D18 D(5,2,6,8) 62.8222 estimate D2E/DX2 ! ! D19 D(5,2,6,9) -58.2424 estimate D2E/DX2 ! ! D20 D(2,6,9,10) 64.3123 estimate D2E/DX2 ! ! D21 D(2,6,9,14) -114.659 estimate D2E/DX2 ! ! D22 D(7,6,9,10) -174.2495 estimate D2E/DX2 ! ! D23 D(7,6,9,14) 6.7791 estimate D2E/DX2 ! ! D24 D(8,6,9,10) -55.7964 estimate D2E/DX2 ! ! D25 D(8,6,9,14) 125.2323 estimate D2E/DX2 ! ! D26 D(6,9,14,15) -1.0674 estimate D2E/DX2 ! ! D27 D(6,9,14,16) 179.1058 estimate D2E/DX2 ! ! D28 D(10,9,14,15) -179.9987 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 0.1745 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 -1.866725 0.368441 0.334607 2 6 0 -0.556212 -0.377372 0.388678 3 1 0 -1.871986 1.331951 0.815704 4 1 0 -0.236072 -0.490272 1.419821 5 1 0 -0.677924 -1.370743 -0.029795 6 6 0 0.556212 0.377372 -0.388678 7 1 0 0.677924 1.370743 0.029795 8 1 0 0.236072 0.490272 -1.419821 9 6 0 1.866725 -0.368441 -0.334607 10 1 0 1.871986 -1.331951 -0.815704 11 6 0 -2.955570 -0.068079 -0.262175 12 1 0 -3.860313 0.509107 -0.283712 13 1 0 -2.988719 -1.023695 -0.752674 14 6 0 2.955570 0.068079 0.262175 15 1 0 2.988719 1.023695 0.752674 16 1 0 3.860313 -0.509107 0.283712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508842 0.000000 3 H 1.076956 2.198954 0.000000 4 H 2.138716 1.085584 2.522235 0.000000 5 H 2.137942 1.084767 3.073306 1.752669 0.000000 6 C 2.528605 1.552871 2.873657 2.156661 2.169745 7 H 2.751864 2.169745 2.668557 2.496185 3.059023 8 H 2.741280 2.156661 3.185891 3.041045 2.496185 9 C 3.863870 2.528605 4.265268 2.741280 2.751864 10 H 4.265268 2.873657 4.875981 3.185891 2.668557 11 C 1.316162 2.505233 2.072694 3.225372 2.634123 12 H 2.092008 3.486407 2.416450 4.127458 3.704849 13 H 2.092628 2.763604 3.042363 3.547018 2.445970 14 C 4.832183 3.542180 5.020863 3.440709 3.918894 15 H 4.917263 3.829101 4.870878 3.624425 4.448580 16 H 5.794104 4.419736 6.044151 4.251055 4.629935 6 7 8 9 10 6 C 0.000000 7 H 1.084767 0.000000 8 H 1.085584 1.752669 0.000000 9 C 1.508842 2.137942 2.138716 0.000000 10 H 2.198954 3.073306 2.522235 1.076956 0.000000 11 C 3.542180 3.918894 3.440709 4.832183 5.020863 12 H 4.419736 4.629935 4.251055 5.794104 6.044151 13 H 3.829101 4.448580 3.624425 4.917263 4.870878 14 C 2.505233 2.634123 3.225372 1.316162 2.072694 15 H 2.763604 2.445970 3.547018 2.092628 3.042363 16 H 3.486407 3.704849 4.127458 2.092008 2.416450 11 12 13 14 15 11 C 0.000000 12 H 1.073391 0.000000 13 H 1.074658 1.824578 0.000000 14 C 5.935913 6.851916 6.128333 0.000000 15 H 6.128333 6.946088 6.495202 1.074658 0.000000 16 H 6.851916 7.808124 6.946088 1.073391 1.824578 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.866725 0.368441 0.334607 2 6 0 -0.556212 -0.377372 0.388678 3 1 0 -1.871986 1.331951 0.815704 4 1 0 -0.236072 -0.490272 1.419821 5 1 0 -0.677924 -1.370743 -0.029795 6 6 0 0.556212 0.377372 -0.388678 7 1 0 0.677924 1.370743 0.029795 8 1 0 0.236072 0.490272 -1.419821 9 6 0 1.866725 -0.368441 -0.334607 10 1 0 1.871986 -1.331951 -0.815704 11 6 0 -2.955570 -0.068079 -0.262175 12 1 0 -3.860313 0.509107 -0.283712 13 1 0 -2.988719 -1.023695 -0.752674 14 6 0 2.955570 0.068079 0.262175 15 1 0 2.988719 1.023695 0.752674 16 1 0 3.860313 -0.509107 0.283712 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9037079 1.3639142 1.3466995 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0958314456 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.43D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609552160 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18343 -10.18325 -10.18231 -10.18231 -10.17030 Alpha occ. eigenvalues -- -10.17030 -0.81017 -0.77125 -0.71178 -0.63160 Alpha occ. eigenvalues -- -0.55832 -0.54967 -0.47883 -0.46002 -0.44103 Alpha occ. eigenvalues -- -0.40210 -0.40158 -0.38039 -0.35148 -0.34130 Alpha occ. eigenvalues -- -0.32614 -0.26174 -0.24778 Alpha virt. eigenvalues -- 0.02332 0.03337 0.11078 0.11818 0.13259 Alpha virt. eigenvalues -- 0.15105 0.15613 0.16311 0.19169 0.19233 Alpha virt. eigenvalues -- 0.19680 0.20900 0.24097 0.29673 0.31580 Alpha virt. eigenvalues -- 0.37760 0.38183 0.48663 0.50988 0.53037 Alpha virt. eigenvalues -- 0.53213 0.54912 0.58118 0.60412 0.60610 Alpha virt. eigenvalues -- 0.65291 0.67157 0.68469 0.69641 0.70104 Alpha virt. eigenvalues -- 0.75212 0.76896 0.79558 0.84317 0.85744 Alpha virt. eigenvalues -- 0.87447 0.88789 0.90953 0.91329 0.94480 Alpha virt. eigenvalues -- 0.94557 0.96766 0.97902 1.00197 1.11370 Alpha virt. eigenvalues -- 1.18433 1.19737 1.31246 1.32491 1.34805 Alpha virt. eigenvalues -- 1.37437 1.47141 1.49150 1.60028 1.61914 Alpha virt. eigenvalues -- 1.68267 1.71872 1.75973 1.84565 1.91068 Alpha virt. eigenvalues -- 1.92665 1.95277 2.00599 2.00717 2.02949 Alpha virt. eigenvalues -- 2.10826 2.14549 2.21390 2.25217 2.26403 Alpha virt. eigenvalues -- 2.37021 2.38054 2.43402 2.47893 2.51590 Alpha virt. eigenvalues -- 2.61162 2.64070 2.79173 2.80634 2.87316 Alpha virt. eigenvalues -- 2.94876 4.11923 4.14381 4.19008 4.33370 Alpha virt. eigenvalues -- 4.40024 4.51779 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.758272 0.389235 0.368934 -0.031327 -0.037351 -0.043180 2 C 0.389235 5.051692 -0.057399 0.364680 0.369320 0.355080 3 H 0.368934 -0.057399 0.610602 -0.002384 0.005552 -0.001887 4 H -0.031327 0.364680 -0.002384 0.592110 -0.035776 -0.043117 5 H -0.037351 0.369320 0.005552 -0.035776 0.594852 -0.038294 6 C -0.043180 0.355080 -0.001887 -0.043117 -0.038294 5.051692 7 H -0.002161 -0.038294 0.003952 -0.004712 0.005535 0.369320 8 H 0.000364 -0.043117 -0.000183 0.006381 -0.004712 0.364680 9 C 0.004245 -0.043180 0.000007 0.000364 -0.002161 0.389235 10 H 0.000007 -0.001887 0.000006 -0.000183 0.003952 -0.057399 11 C 0.696092 -0.032578 -0.049088 0.001490 -0.007222 -0.002434 12 H -0.024935 0.005338 -0.008981 -0.000224 0.000047 -0.000113 13 H -0.035482 -0.013608 0.006650 0.000174 0.007240 0.000234 14 C -0.000024 -0.002434 0.000001 0.002030 0.000078 -0.032578 15 H -0.000013 0.000234 0.000000 0.000101 0.000025 -0.013608 16 H 0.000002 -0.000113 0.000000 -0.000066 0.000005 0.005338 7 8 9 10 11 12 1 C -0.002161 0.000364 0.004245 0.000007 0.696092 -0.024935 2 C -0.038294 -0.043117 -0.043180 -0.001887 -0.032578 0.005338 3 H 0.003952 -0.000183 0.000007 0.000006 -0.049088 -0.008981 4 H -0.004712 0.006381 0.000364 -0.000183 0.001490 -0.000224 5 H 0.005535 -0.004712 -0.002161 0.003952 -0.007222 0.000047 6 C 0.369320 0.364680 0.389235 -0.057399 -0.002434 -0.000113 7 H 0.594852 -0.035776 -0.037351 0.005552 0.000078 0.000005 8 H -0.035776 0.592110 -0.031327 -0.002384 0.002030 -0.000066 9 C -0.037351 -0.031327 4.758272 0.368934 -0.000024 0.000002 10 H 0.005552 -0.002384 0.368934 0.610602 0.000001 0.000000 11 C 0.000078 0.002030 -0.000024 0.000001 4.993795 0.366698 12 H 0.000005 -0.000066 0.000002 0.000000 0.366698 0.570551 13 H 0.000025 0.000101 -0.000013 0.000000 0.370513 -0.045762 14 C -0.007222 0.001490 0.696092 -0.049088 -0.000002 0.000000 15 H 0.007240 0.000174 -0.035482 0.006650 0.000000 0.000000 16 H 0.000047 -0.000224 -0.024935 -0.008981 0.000000 0.000000 13 14 15 16 1 C -0.035482 -0.000024 -0.000013 0.000002 2 C -0.013608 -0.002434 0.000234 -0.000113 3 H 0.006650 0.000001 0.000000 0.000000 4 H 0.000174 0.002030 0.000101 -0.000066 5 H 0.007240 0.000078 0.000025 0.000005 6 C 0.000234 -0.032578 -0.013608 0.005338 7 H 0.000025 -0.007222 0.007240 0.000047 8 H 0.000101 0.001490 0.000174 -0.000224 9 C -0.000013 0.696092 -0.035482 -0.024935 10 H 0.000000 -0.049088 0.006650 -0.008981 11 C 0.370513 -0.000002 0.000000 0.000000 12 H -0.045762 0.000000 0.000000 0.000000 13 H 0.575960 0.000000 0.000000 0.000000 14 C 0.000000 4.993795 0.370513 0.366698 15 H 0.000000 0.370513 0.575960 -0.045762 16 H 0.000000 0.366698 -0.045762 0.570551 Mulliken charges: 1 1 C -0.042678 2 C -0.302970 3 H 0.124219 4 H 0.150462 5 H 0.138908 6 C -0.302970 7 H 0.138908 8 H 0.150462 9 C -0.042678 10 H 0.124219 11 C -0.339349 12 H 0.137438 13 H 0.133969 14 C -0.339349 15 H 0.133969 16 H 0.137438 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.081542 2 C -0.013600 6 C -0.013600 9 C 0.081542 11 C -0.067942 14 C -0.067942 Electronic spatial extent (au): = 908.1633 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= -38.4841 YY= -36.7636 ZZ= -39.1461 XY= -0.6360 XZ= 1.0753 YZ= 2.0173 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3528 YY= 1.3676 ZZ= -1.0148 XY= -0.6360 XZ= 1.0753 YZ= 2.0173 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1016.9156 YYYY= -99.5889 ZZZZ= -89.6969 XXXY= -8.9664 XXXZ= 18.1872 YYYX= 9.9150 YYYZ= -0.2074 ZZZX= -5.9255 ZZZY= -3.7455 XXYY= -186.3828 XXZZ= -204.5099 YYZZ= -31.4689 XXYZ= 9.5242 YYXZ= -1.6293 ZZXY= 4.1847 N-N= 2.130958314456D+02 E-N=-9.683919929739D+02 KE= 2.325010444855D+02 Symmetry AG KE= 1.178145803400D+02 Symmetry AU KE= 1.146864641455D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018825924 -0.005027527 0.005867502 2 6 -0.003244774 0.013311262 -0.007345613 3 1 -0.000292993 0.009293465 0.004309356 4 1 0.002692871 -0.001669047 0.007882153 5 1 -0.001088737 -0.007861057 -0.002419204 6 6 0.003244774 -0.013311262 0.007345613 7 1 0.001088737 0.007861057 0.002419204 8 1 -0.002692871 0.001669047 -0.007882153 9 6 -0.018825924 0.005027527 -0.005867502 10 1 0.000292993 -0.009293465 -0.004309356 11 6 -0.010358727 -0.002685169 -0.004888736 12 1 -0.008538013 0.005282930 -0.000358256 13 1 -0.000256705 -0.008962002 -0.004468552 14 6 0.010358727 0.002685169 0.004888736 15 1 0.000256705 0.008962002 0.004468552 16 1 0.008538013 -0.005282930 0.000358256 ------------------------------------------------------------------- Cartesian Forces: Max 0.018825924 RMS 0.007192356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022353751 RMS 0.005326514 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04206 Eigenvalues --- 0.04206 0.05449 0.05449 0.09093 0.09093 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27409 0.31467 0.31467 Eigenvalues --- 0.35328 0.35328 0.35424 0.35424 0.36365 Eigenvalues --- 0.36365 0.36648 0.36648 0.36805 0.36805 Eigenvalues --- 0.62897 0.62897 RFO step: Lambda=-4.26104539D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02387960 RMS(Int)= 0.00009032 Iteration 2 RMS(Cart)= 0.00009471 RMS(Int)= 0.00001707 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001707 ClnCor: largest displacement from symmetrization is 1.17D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85130 -0.00051 0.00000 -0.00159 -0.00159 2.84971 R2 2.03515 0.01024 0.00000 0.02784 0.02784 2.06299 R3 2.48719 0.02235 0.00000 0.03530 0.03530 2.52249 R4 2.05146 0.00845 0.00000 0.02364 0.02364 2.07510 R5 2.04991 0.00826 0.00000 0.02303 0.02303 2.07294 R6 2.93450 0.00009 0.00000 0.00032 0.00032 2.93482 R7 2.04991 0.00826 0.00000 0.02303 0.02303 2.07294 R8 2.05146 0.00845 0.00000 0.02364 0.02364 2.07510 R9 2.85130 -0.00051 0.00000 -0.00159 -0.00159 2.84971 R10 2.03515 0.01024 0.00000 0.02784 0.02784 2.06299 R11 2.48719 0.02235 0.00000 0.03530 0.03530 2.52249 R12 2.02841 0.01005 0.00000 0.02699 0.02699 2.05540 R13 2.03081 0.01001 0.00000 0.02700 0.02700 2.05781 R14 2.03081 0.01001 0.00000 0.02700 0.02700 2.05781 R15 2.02841 0.01005 0.00000 0.02699 0.02699 2.05540 A1 2.01580 -0.00049 0.00000 -0.00169 -0.00169 2.01411 A2 2.17834 0.00162 0.00000 0.00720 0.00720 2.18555 A3 2.08890 -0.00113 0.00000 -0.00555 -0.00555 2.08335 A4 1.91940 -0.00056 0.00000 -0.00068 -0.00068 1.91871 A5 1.91917 -0.00117 0.00000 -0.00399 -0.00406 1.91512 A6 1.94338 0.00303 0.00000 0.01630 0.01626 1.95964 A7 1.87998 -0.00008 0.00000 -0.00979 -0.00981 1.87017 A8 1.89102 -0.00105 0.00000 -0.00488 -0.00489 1.88612 A9 1.90958 -0.00026 0.00000 0.00218 0.00216 1.91174 A10 1.90958 -0.00026 0.00000 0.00218 0.00216 1.91174 A11 1.89102 -0.00105 0.00000 -0.00488 -0.00489 1.88612 A12 1.94338 0.00303 0.00000 0.01630 0.01626 1.95964 A13 1.87998 -0.00008 0.00000 -0.00979 -0.00981 1.87017 A14 1.91917 -0.00117 0.00000 -0.00399 -0.00406 1.91512 A15 1.91940 -0.00056 0.00000 -0.00068 -0.00068 1.91871 A16 2.01580 -0.00049 0.00000 -0.00169 -0.00169 2.01411 A17 2.17834 0.00162 0.00000 0.00720 0.00720 2.18555 A18 2.08890 -0.00113 0.00000 -0.00555 -0.00555 2.08335 A19 2.12711 0.00031 0.00000 0.00191 0.00191 2.12903 A20 2.12633 -0.00024 0.00000 -0.00146 -0.00146 2.12487 A21 2.02974 -0.00007 0.00000 -0.00046 -0.00046 2.02928 A22 2.12633 -0.00024 0.00000 -0.00146 -0.00146 2.12487 A23 2.12711 0.00031 0.00000 0.00191 0.00191 2.12903 A24 2.02974 -0.00007 0.00000 -0.00046 -0.00046 2.02928 D1 0.97383 0.00063 0.00000 0.01900 0.01900 0.99283 D2 3.04123 -0.00053 0.00000 0.00414 0.00415 3.04538 D3 -1.12246 0.00036 0.00000 0.01502 0.01501 -1.10745 D4 -2.18572 0.00057 0.00000 0.01640 0.01640 -2.16931 D5 -0.11832 -0.00059 0.00000 0.00154 0.00155 -0.11677 D6 2.00118 0.00030 0.00000 0.01242 0.01240 2.01358 D7 -3.12599 0.00008 0.00000 0.00275 0.00275 -3.12323 D8 0.01863 0.00011 0.00000 0.00354 0.00354 0.02217 D9 -0.00305 0.00003 0.00000 0.00009 0.00010 -0.00295 D10 3.14157 0.00005 0.00000 0.00088 0.00088 -3.14073 D11 1.01652 -0.00034 0.00000 -0.00716 -0.00720 1.00933 D12 -1.02862 0.00050 0.00000 0.00611 0.00608 -1.02253 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.09645 -0.00084 0.00000 -0.01327 -0.01328 -1.10973 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02862 -0.00050 0.00000 -0.00611 -0.00608 1.02253 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09645 0.00084 0.00000 0.01327 0.01328 1.10973 D19 -1.01652 0.00034 0.00000 0.00716 0.00720 -1.00933 D20 1.12246 -0.00036 0.00000 -0.01502 -0.01501 1.10745 D21 -2.00118 -0.00030 0.00000 -0.01242 -0.01240 -2.01358 D22 -3.04123 0.00053 0.00000 -0.00414 -0.00415 -3.04538 D23 0.11832 0.00059 0.00000 -0.00154 -0.00155 0.11677 D24 -0.97383 -0.00063 0.00000 -0.01900 -0.01900 -0.99283 D25 2.18572 -0.00057 0.00000 -0.01640 -0.01640 2.16931 D26 -0.01863 -0.00011 0.00000 -0.00354 -0.00354 -0.02217 D27 3.12599 -0.00008 0.00000 -0.00275 -0.00275 3.12323 D28 -3.14157 -0.00005 0.00000 -0.00088 -0.00088 3.14073 D29 0.00305 -0.00003 0.00000 -0.00009 -0.00010 0.00295 Item Value Threshold Converged? Maximum Force 0.022354 0.000450 NO RMS Force 0.005327 0.000300 NO Maximum Displacement 0.078493 0.001800 NO RMS Displacement 0.023844 0.001200 NO Predicted change in Energy=-2.157856D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.876033 0.367624 0.332108 2 6 0 -0.563579 -0.373346 0.382065 3 1 0 -1.879742 1.346616 0.815169 4 1 0 -0.243340 -0.497738 1.425036 5 1 0 -0.689326 -1.378108 -0.039771 6 6 0 0.563579 0.373346 -0.382065 7 1 0 0.689326 1.378108 0.039771 8 1 0 0.243340 0.497738 -1.425036 9 6 0 1.876033 -0.367624 -0.332108 10 1 0 1.879742 -1.346616 -0.815169 11 6 0 -2.986389 -0.072467 -0.263905 12 1 0 -3.901850 0.514582 -0.282200 13 1 0 -3.026150 -1.042787 -0.756556 14 6 0 2.986389 0.072467 0.263905 15 1 0 3.026150 1.042787 0.756556 16 1 0 3.901850 -0.514582 0.282200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508001 0.000000 3 H 1.091690 2.208650 0.000000 4 H 2.146865 1.098096 2.539959 0.000000 5 H 2.143396 1.096952 3.093886 1.766242 0.000000 6 C 2.542003 1.553039 2.889713 2.162295 2.180487 7 H 2.772652 2.180487 2.683718 2.511498 3.082812 8 H 2.756125 2.162295 3.201029 3.057898 2.511498 9 C 3.880692 2.542003 4.284940 2.756125 2.772652 10 H 4.284940 2.889713 4.903593 3.201029 2.683718 11 C 1.334842 2.525434 2.098300 3.249261 2.651685 12 H 2.122005 3.517630 2.446511 4.162228 3.736490 13 H 2.120665 2.794435 3.081203 3.577772 2.467178 14 C 4.871849 3.579802 5.060295 3.479153 3.963239 15 H 4.966628 3.877090 4.915641 3.675547 4.505510 16 H 5.845058 4.468778 6.097124 4.299879 4.682759 6 7 8 9 10 6 C 0.000000 7 H 1.096952 0.000000 8 H 1.098096 1.766242 0.000000 9 C 1.508001 2.143396 2.146865 0.000000 10 H 2.208650 3.093886 2.539959 1.091690 0.000000 11 C 3.579802 3.963239 3.479153 4.871849 5.060295 12 H 4.468778 4.682759 4.299879 5.845058 6.097124 13 H 3.877090 4.505510 3.675547 4.966628 4.915641 14 C 2.525434 2.651685 3.249261 1.334842 2.098300 15 H 2.794435 2.467178 3.577772 2.120665 3.081203 16 H 3.517630 3.736490 4.162228 2.122005 2.446511 11 12 13 14 15 11 C 0.000000 12 H 1.087671 0.000000 13 H 1.088948 1.848584 0.000000 14 C 5.997805 6.923982 6.199658 0.000000 15 H 6.199658 7.025325 6.577952 1.088948 0.000000 16 H 6.923982 7.891480 7.025325 1.087671 1.848584 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.876033 0.367624 0.332108 2 6 0 -0.563579 -0.373346 0.382065 3 1 0 -1.879742 1.346616 0.815169 4 1 0 -0.243340 -0.497738 1.425036 5 1 0 -0.689326 -1.378108 -0.039771 6 6 0 0.563579 0.373346 -0.382065 7 1 0 0.689326 1.378108 0.039771 8 1 0 0.243340 0.497738 -1.425036 9 6 0 1.876033 -0.367624 -0.332108 10 1 0 1.879742 -1.346616 -0.815169 11 6 0 -2.986389 -0.072467 -0.263905 12 1 0 -3.901850 0.514582 -0.282200 13 1 0 -3.026150 -1.042787 -0.756556 14 6 0 2.986389 0.072467 0.263905 15 1 0 3.026150 1.042787 0.756556 16 1 0 3.901850 -0.514582 0.282200 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8693850 1.3406336 1.3225173 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4139790195 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.49D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "CR_anti2_opt_621g_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000089 0.000256 -0.000240 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611615508 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000922956 -0.001782035 -0.000487615 2 6 -0.000953939 0.002914254 -0.001888847 3 1 -0.000655057 0.000187027 -0.000362660 4 1 -0.000070901 -0.000589135 0.000562920 5 1 0.000174894 -0.000567658 0.000137863 6 6 0.000953939 -0.002914254 0.001888847 7 1 -0.000174894 0.000567658 -0.000137863 8 1 0.000070901 0.000589135 -0.000562920 9 6 -0.000922956 0.001782035 0.000487615 10 1 0.000655057 -0.000187027 0.000362660 11 6 0.000544768 0.000717783 0.000658109 12 1 0.000528326 -0.000120796 0.000299892 13 1 0.000352890 0.000225546 0.000172449 14 6 -0.000544768 -0.000717783 -0.000658109 15 1 -0.000352890 -0.000225546 -0.000172449 16 1 -0.000528326 0.000120796 -0.000299892 ------------------------------------------------------------------- Cartesian Forces: Max 0.002914254 RMS 0.000928848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001967807 RMS 0.000582290 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 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.0454D-01 3.3897D-01 Trust test= 9.56D-01 RLast= 1.13D-01 DXMaxT set to 3.39D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00649 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04089 0.05359 0.05418 0.09242 0.09253 Eigenvalues --- 0.12787 0.12804 0.15910 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21833 0.21955 Eigenvalues --- 0.22001 0.22004 0.27314 0.30863 0.31467 Eigenvalues --- 0.34865 0.35328 0.35391 0.35424 0.36365 Eigenvalues --- 0.36370 0.36648 0.36698 0.36805 0.37739 Eigenvalues --- 0.62897 0.67108 RFO step: Lambda=-1.01415303D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01735. Iteration 1 RMS(Cart)= 0.00932833 RMS(Int)= 0.00003715 Iteration 2 RMS(Cart)= 0.00005098 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000279 ClnCor: largest displacement from symmetrization is 1.02D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84971 -0.00186 0.00003 -0.00586 -0.00583 2.84388 R2 2.06299 0.00001 -0.00048 0.00109 0.00061 2.06360 R3 2.52249 -0.00197 -0.00061 -0.00172 -0.00234 2.52015 R4 2.07510 0.00058 -0.00041 0.00251 0.00210 2.07720 R5 2.07294 0.00045 -0.00040 0.00212 0.00172 2.07466 R6 2.93482 -0.00154 -0.00001 -0.00549 -0.00549 2.92932 R7 2.07294 0.00045 -0.00040 0.00212 0.00172 2.07466 R8 2.07510 0.00058 -0.00041 0.00251 0.00210 2.07720 R9 2.84971 -0.00186 0.00003 -0.00586 -0.00583 2.84388 R10 2.06299 0.00001 -0.00048 0.00109 0.00061 2.06360 R11 2.52249 -0.00197 -0.00061 -0.00172 -0.00234 2.52015 R12 2.05540 -0.00051 -0.00047 -0.00034 -0.00081 2.05459 R13 2.05781 -0.00030 -0.00047 0.00023 -0.00024 2.05758 R14 2.05781 -0.00030 -0.00047 0.00023 -0.00024 2.05758 R15 2.05540 -0.00051 -0.00047 -0.00034 -0.00081 2.05459 A1 2.01411 0.00076 0.00003 0.00461 0.00464 2.01874 A2 2.18555 0.00001 -0.00012 0.00034 0.00021 2.18576 A3 2.08335 -0.00077 0.00010 -0.00489 -0.00480 2.07855 A4 1.91871 -0.00021 0.00001 -0.00115 -0.00114 1.91757 A5 1.91512 0.00003 0.00007 0.00120 0.00127 1.91639 A6 1.95964 0.00037 -0.00028 0.00340 0.00311 1.96275 A7 1.87017 -0.00024 0.00017 -0.00542 -0.00525 1.86492 A8 1.88612 0.00013 0.00008 0.00119 0.00128 1.88740 A9 1.91174 -0.00009 -0.00004 0.00035 0.00031 1.91205 A10 1.91174 -0.00009 -0.00004 0.00035 0.00031 1.91205 A11 1.88612 0.00013 0.00008 0.00119 0.00128 1.88740 A12 1.95964 0.00037 -0.00028 0.00340 0.00311 1.96275 A13 1.87017 -0.00024 0.00017 -0.00542 -0.00525 1.86492 A14 1.91512 0.00003 0.00007 0.00120 0.00127 1.91639 A15 1.91871 -0.00021 0.00001 -0.00115 -0.00114 1.91757 A16 2.01411 0.00076 0.00003 0.00461 0.00464 2.01874 A17 2.18555 0.00001 -0.00012 0.00034 0.00021 2.18576 A18 2.08335 -0.00077 0.00010 -0.00489 -0.00480 2.07855 A19 2.12903 -0.00020 -0.00003 -0.00114 -0.00117 2.12785 A20 2.12487 -0.00025 0.00003 -0.00160 -0.00157 2.12330 A21 2.02928 0.00045 0.00001 0.00273 0.00274 2.03202 A22 2.12487 -0.00025 0.00003 -0.00160 -0.00157 2.12330 A23 2.12903 -0.00020 -0.00003 -0.00114 -0.00117 2.12785 A24 2.02928 0.00045 0.00001 0.00273 0.00274 2.03202 D1 0.99283 0.00030 -0.00033 0.01832 0.01799 1.01082 D2 3.04538 -0.00010 -0.00007 0.01175 0.01167 3.05706 D3 -1.10745 0.00005 -0.00026 0.01536 0.01510 -1.09236 D4 -2.16931 0.00036 -0.00028 0.02151 0.02123 -2.14809 D5 -0.11677 -0.00005 -0.00003 0.01494 0.01491 -0.10185 D6 2.01358 0.00010 -0.00022 0.01855 0.01834 2.03192 D7 -3.12323 -0.00017 -0.00005 -0.00585 -0.00589 -3.12913 D8 0.02217 -0.00008 -0.00006 -0.00308 -0.00313 0.01903 D9 -0.00295 -0.00010 0.00000 -0.00244 -0.00245 -0.00540 D10 -3.14073 -0.00001 -0.00002 0.00033 0.00031 -3.14042 D11 1.00933 -0.00022 0.00012 -0.00408 -0.00396 1.00537 D12 -1.02253 0.00005 -0.00011 0.00152 0.00142 -1.02112 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.10973 -0.00027 0.00023 -0.00560 -0.00537 -1.11511 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02253 -0.00005 0.00011 -0.00152 -0.00142 1.02112 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.10973 0.00027 -0.00023 0.00560 0.00537 1.11511 D19 -1.00933 0.00022 -0.00012 0.00408 0.00396 -1.00537 D20 1.10745 -0.00005 0.00026 -0.01536 -0.01510 1.09236 D21 -2.01358 -0.00010 0.00022 -0.01855 -0.01834 -2.03192 D22 -3.04538 0.00010 0.00007 -0.01175 -0.01167 -3.05706 D23 0.11677 0.00005 0.00003 -0.01494 -0.01491 0.10185 D24 -0.99283 -0.00030 0.00033 -0.01832 -0.01799 -1.01082 D25 2.16931 -0.00036 0.00028 -0.02151 -0.02123 2.14809 D26 -0.02217 0.00008 0.00006 0.00308 0.00313 -0.01903 D27 3.12323 0.00017 0.00005 0.00585 0.00589 3.12913 D28 3.14073 0.00001 0.00002 -0.00033 -0.00031 3.14042 D29 0.00295 0.00010 0.00000 0.00244 0.00245 0.00540 Item Value Threshold Converged? Maximum Force 0.001968 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.025627 0.001800 NO RMS Displacement 0.009329 0.001200 NO Predicted change in Energy=-5.227355D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.874821 0.368632 0.325246 2 6 0 -0.566265 -0.372941 0.375480 3 1 0 -1.880189 1.351250 0.801608 4 1 0 -0.253064 -0.507624 1.420479 5 1 0 -0.691035 -1.376739 -0.051275 6 6 0 0.566265 0.372941 -0.375480 7 1 0 0.691035 1.376739 0.051275 8 1 0 0.253064 0.507624 -1.420479 9 6 0 1.874821 -0.368632 -0.325246 10 1 0 1.880189 -1.351250 -0.801608 11 6 0 -2.987825 -0.073694 -0.261333 12 1 0 -3.902730 0.513553 -0.275037 13 1 0 -3.029435 -1.047019 -0.747585 14 6 0 2.987825 0.073694 0.261333 15 1 0 3.029435 1.047019 0.747585 16 1 0 3.902730 -0.513553 0.275037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504916 0.000000 3 H 1.092010 2.209256 0.000000 4 H 2.144167 1.099207 2.546752 0.000000 5 H 2.142298 1.097861 3.095710 1.764438 0.000000 6 C 2.539673 1.550131 2.885786 2.161518 2.178828 7 H 2.770372 2.178828 2.678589 2.513337 3.082576 8 H 2.755861 2.161518 3.193766 3.059073 2.513337 9 C 3.876406 2.539673 4.281109 2.755861 2.770372 10 H 4.281109 2.885786 4.900433 3.193766 2.678589 11 C 1.333605 2.521712 2.094556 3.239707 2.649018 12 H 2.119847 3.512981 2.439584 4.151823 3.733397 13 H 2.118530 2.789778 3.077736 3.563661 2.462048 14 C 4.872002 3.583862 5.061779 3.490689 3.966798 15 H 4.968935 3.883788 4.919338 3.693847 4.511616 16 H 5.844730 4.472335 6.098927 4.310765 4.685536 6 7 8 9 10 6 C 0.000000 7 H 1.097861 0.000000 8 H 1.099207 1.764438 0.000000 9 C 1.504916 2.142298 2.144167 0.000000 10 H 2.209256 3.095710 2.546752 1.092010 0.000000 11 C 3.583862 3.966798 3.490689 4.872002 5.061779 12 H 4.472335 4.685536 4.310765 5.844730 6.098927 13 H 3.883788 4.511616 3.693847 4.968935 4.919338 14 C 2.521712 2.649018 3.239707 1.333605 2.094556 15 H 2.789778 2.462048 3.563661 2.118530 3.077736 16 H 3.512981 3.733397 4.151823 2.119847 2.439584 11 12 13 14 15 11 C 0.000000 12 H 1.087243 0.000000 13 H 1.088822 1.849683 0.000000 14 C 6.000274 6.925381 6.203332 0.000000 15 H 6.203332 7.027464 6.582586 1.088822 0.000000 16 H 6.925381 7.891940 7.027464 1.087243 1.849683 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.874821 0.368632 0.325246 2 6 0 -0.566265 -0.372941 0.375480 3 1 0 -1.880189 1.351250 0.801608 4 1 0 -0.253064 -0.507624 1.420479 5 1 0 -0.691035 -1.376739 -0.051275 6 6 0 0.566265 0.372941 -0.375480 7 1 0 0.691035 1.376739 0.051275 8 1 0 0.253064 0.507624 -1.420479 9 6 0 1.874821 -0.368632 -0.325246 10 1 0 1.880189 -1.351250 -0.801608 11 6 0 -2.987825 -0.073694 -0.261333 12 1 0 -3.902730 0.513553 -0.275037 13 1 0 -3.029435 -1.047019 -0.747585 14 6 0 2.987825 0.073694 0.261333 15 1 0 3.029435 1.047019 0.747585 16 1 0 3.902730 -0.513553 0.275037 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0165937 1.3407098 1.3218059 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5624728512 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.46D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "CR_anti2_opt_621g_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000186 0.000204 0.000004 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611685106 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000270212 -0.000351790 0.000024094 2 6 -0.000084666 0.000932683 -0.000609711 3 1 -0.000110023 -0.000035785 -0.000241451 4 1 -0.000057416 -0.000245524 0.000093568 5 1 0.000021367 -0.000027742 0.000098471 6 6 0.000084666 -0.000932683 0.000609711 7 1 -0.000021367 0.000027742 -0.000098471 8 1 0.000057416 0.000245524 -0.000093568 9 6 -0.000270212 0.000351790 -0.000024094 10 1 0.000110023 0.000035785 0.000241451 11 6 -0.000275688 -0.000002606 0.000135678 12 1 0.000234000 -0.000099511 0.000065646 13 1 0.000074557 0.000191241 0.000045690 14 6 0.000275688 0.000002606 -0.000135678 15 1 -0.000074557 -0.000191241 -0.000045690 16 1 -0.000234000 0.000099511 -0.000065646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932683 RMS 0.000274523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000416842 RMS 0.000143288 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.96D-05 DEPred=-5.23D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 6.25D-02 DXNew= 5.7008D-01 1.8759D-01 Trust test= 1.33D+00 RLast= 6.25D-02 DXMaxT set to 3.39D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00462 0.00649 0.01703 0.01707 Eigenvalues --- 0.03147 0.03198 0.03198 0.03219 0.04059 Eigenvalues --- 0.04059 0.05005 0.05405 0.09177 0.09292 Eigenvalues --- 0.12814 0.12878 0.15605 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16041 0.21285 0.21947 Eigenvalues --- 0.22000 0.22031 0.27159 0.31467 0.31953 Eigenvalues --- 0.35060 0.35328 0.35424 0.35487 0.36365 Eigenvalues --- 0.36433 0.36648 0.36713 0.36805 0.37360 Eigenvalues --- 0.62897 0.68120 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.89437255D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52659 -0.52659 Iteration 1 RMS(Cart)= 0.01214511 RMS(Int)= 0.00005213 Iteration 2 RMS(Cart)= 0.00007376 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000300 ClnCor: largest displacement from symmetrization is 1.12D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84388 -0.00031 -0.00307 0.00062 -0.00245 2.84143 R2 2.06360 -0.00014 0.00032 -0.00046 -0.00014 2.06346 R3 2.52015 -0.00017 -0.00123 0.00088 -0.00035 2.51980 R4 2.07720 0.00010 0.00111 -0.00005 0.00106 2.07826 R5 2.07466 -0.00001 0.00090 -0.00042 0.00049 2.07515 R6 2.92932 -0.00042 -0.00289 -0.00030 -0.00319 2.92613 R7 2.07466 -0.00001 0.00090 -0.00042 0.00049 2.07515 R8 2.07720 0.00010 0.00111 -0.00005 0.00106 2.07826 R9 2.84388 -0.00031 -0.00307 0.00062 -0.00245 2.84143 R10 2.06360 -0.00014 0.00032 -0.00046 -0.00014 2.06346 R11 2.52015 -0.00017 -0.00123 0.00088 -0.00035 2.51980 R12 2.05459 -0.00025 -0.00043 -0.00041 -0.00084 2.05375 R13 2.05758 -0.00020 -0.00012 -0.00041 -0.00054 2.05704 R14 2.05758 -0.00020 -0.00012 -0.00041 -0.00054 2.05704 R15 2.05459 -0.00025 -0.00043 -0.00041 -0.00084 2.05375 A1 2.01874 0.00008 0.00244 -0.00072 0.00172 2.02046 A2 2.18576 0.00016 0.00011 0.00114 0.00125 2.18701 A3 2.07855 -0.00024 -0.00253 -0.00041 -0.00294 2.07562 A4 1.91757 -0.00010 -0.00060 -0.00010 -0.00071 1.91686 A5 1.91639 -0.00011 0.00067 -0.00106 -0.00040 1.91599 A6 1.96275 0.00033 0.00164 0.00212 0.00376 1.96651 A7 1.86492 -0.00007 -0.00276 -0.00133 -0.00410 1.86082 A8 1.88740 -0.00003 0.00067 -0.00018 0.00049 1.88789 A9 1.91205 -0.00003 0.00016 0.00039 0.00055 1.91260 A10 1.91205 -0.00003 0.00016 0.00039 0.00055 1.91260 A11 1.88740 -0.00003 0.00067 -0.00018 0.00049 1.88789 A12 1.96275 0.00033 0.00164 0.00212 0.00376 1.96651 A13 1.86492 -0.00007 -0.00276 -0.00133 -0.00410 1.86082 A14 1.91639 -0.00011 0.00067 -0.00106 -0.00040 1.91599 A15 1.91757 -0.00010 -0.00060 -0.00010 -0.00071 1.91686 A16 2.01874 0.00008 0.00244 -0.00072 0.00172 2.02046 A17 2.18576 0.00016 0.00011 0.00114 0.00125 2.18701 A18 2.07855 -0.00024 -0.00253 -0.00041 -0.00294 2.07562 A19 2.12785 -0.00007 -0.00062 -0.00020 -0.00082 2.12703 A20 2.12330 -0.00002 -0.00083 0.00042 -0.00041 2.12289 A21 2.03202 0.00008 0.00144 -0.00021 0.00123 2.03325 A22 2.12330 -0.00002 -0.00083 0.00042 -0.00041 2.12289 A23 2.12785 -0.00007 -0.00062 -0.00020 -0.00082 2.12703 A24 2.03202 0.00008 0.00144 -0.00021 0.00123 2.03325 D1 1.01082 0.00018 0.00947 0.01398 0.02345 1.03427 D2 3.05706 -0.00003 0.00615 0.01167 0.01781 3.07487 D3 -1.09236 0.00008 0.00795 0.01287 0.02082 -1.07154 D4 -2.14809 0.00019 0.01118 0.01432 0.02550 -2.12259 D5 -0.10185 -0.00002 0.00785 0.01201 0.01986 -0.08199 D6 2.03192 0.00009 0.00966 0.01321 0.02287 2.05479 D7 -3.12913 -0.00004 -0.00310 -0.00002 -0.00312 -3.13224 D8 0.01903 -0.00007 -0.00165 -0.00244 -0.00408 0.01495 D9 -0.00540 -0.00002 -0.00129 0.00033 -0.00096 -0.00636 D10 -3.14042 -0.00005 0.00016 -0.00209 -0.00193 3.14084 D11 1.00537 -0.00006 -0.00208 -0.00037 -0.00246 1.00291 D12 -1.02112 0.00006 0.00075 0.00110 0.00185 -1.01927 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11511 -0.00011 -0.00283 -0.00147 -0.00431 -1.11941 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02112 -0.00006 -0.00075 -0.00110 -0.00185 1.01927 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11511 0.00011 0.00283 0.00147 0.00431 1.11941 D19 -1.00537 0.00006 0.00208 0.00037 0.00246 -1.00291 D20 1.09236 -0.00008 -0.00795 -0.01287 -0.02082 1.07154 D21 -2.03192 -0.00009 -0.00966 -0.01321 -0.02287 -2.05479 D22 -3.05706 0.00003 -0.00615 -0.01167 -0.01781 -3.07487 D23 0.10185 0.00002 -0.00785 -0.01201 -0.01986 0.08199 D24 -1.01082 -0.00018 -0.00947 -0.01398 -0.02345 -1.03427 D25 2.14809 -0.00019 -0.01118 -0.01432 -0.02550 2.12259 D26 -0.01903 0.00007 0.00165 0.00244 0.00408 -0.01495 D27 3.12913 0.00004 0.00310 0.00002 0.00312 3.13224 D28 3.14042 0.00005 -0.00016 0.00209 0.00193 -3.14084 D29 0.00540 0.00002 0.00129 -0.00033 0.00096 0.00636 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000143 0.000300 YES Maximum Displacement 0.032601 0.001800 NO RMS Displacement 0.012137 0.001200 NO Predicted change in Energy=-1.787337D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.876392 0.369129 0.317284 2 6 0 -0.569841 -0.373332 0.367864 3 1 0 -1.879819 1.356123 0.784356 4 1 0 -0.264319 -0.519882 1.414127 5 1 0 -0.694258 -1.374358 -0.066112 6 6 0 0.569841 0.373332 -0.367864 7 1 0 0.694258 1.374358 0.066112 8 1 0 0.264319 0.519882 -1.414127 9 6 0 1.876392 -0.369129 -0.317284 10 1 0 1.879819 -1.356123 -0.784356 11 6 0 -2.994096 -0.076214 -0.257539 12 1 0 -3.907547 0.512528 -0.268629 13 1 0 -3.039833 -1.052686 -0.736417 14 6 0 2.994096 0.076214 0.257539 15 1 0 3.039833 1.052686 0.736417 16 1 0 3.907547 -0.512528 0.268629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503622 0.000000 3 H 1.091937 2.209191 0.000000 4 H 2.142938 1.099767 2.554574 0.000000 5 H 2.141069 1.098120 3.095865 1.762408 0.000000 6 C 2.540374 1.548443 2.879987 2.160820 2.177939 7 H 2.771608 2.177939 2.672467 2.514788 3.082352 8 H 2.757381 2.160820 3.182759 3.059344 2.514788 9 C 3.876994 2.540374 4.277759 2.757381 2.771608 10 H 4.277759 2.879987 4.894080 3.182759 2.672467 11 C 1.333422 2.521194 2.092546 3.231561 2.647843 12 H 2.118833 3.511432 2.435592 4.143748 3.731833 13 H 2.117886 2.789592 3.075833 3.551365 2.460590 14 C 4.879653 3.593871 5.066631 3.508603 3.976539 15 H 4.981184 3.898603 4.929235 3.721517 4.525266 16 H 5.850952 4.480650 6.103396 4.326279 4.693763 6 7 8 9 10 6 C 0.000000 7 H 1.098120 0.000000 8 H 1.099767 1.762408 0.000000 9 C 1.503622 2.141069 2.142938 0.000000 10 H 2.209191 3.095865 2.554574 1.091937 0.000000 11 C 3.593871 3.976539 3.508603 4.879653 5.066631 12 H 4.480650 4.693763 4.326279 5.850952 6.103396 13 H 3.898603 4.525266 3.721517 4.981184 4.929235 14 C 2.521194 2.647843 3.231561 1.333422 2.092546 15 H 2.789592 2.460590 3.551365 2.117886 3.075833 16 H 3.511432 3.731833 4.143748 2.118833 2.435592 11 12 13 14 15 11 C 0.000000 12 H 1.086800 0.000000 13 H 1.088537 1.849770 0.000000 14 C 6.012236 6.935409 6.218574 0.000000 15 H 6.218574 7.040454 6.600317 1.088537 0.000000 16 H 6.935409 7.900322 7.040454 1.086800 1.849770 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.876392 0.369129 0.317284 2 6 0 -0.569841 -0.373332 0.367864 3 1 0 -1.879819 1.356123 0.784356 4 1 0 -0.264319 -0.519882 1.414127 5 1 0 -0.694258 -1.374358 -0.066112 6 6 0 0.569841 0.373332 -0.367864 7 1 0 0.694258 1.374358 0.066112 8 1 0 0.264319 0.519882 -1.414127 9 6 0 1.876392 -0.369129 -0.317284 10 1 0 1.879819 -1.356123 -0.784356 11 6 0 -2.994096 -0.076214 -0.257539 12 1 0 -3.907547 0.512528 -0.268629 13 1 0 -3.039833 -1.052686 -0.736417 14 6 0 2.994096 0.076214 0.257539 15 1 0 3.039833 1.052686 0.736417 16 1 0 3.907547 -0.512528 0.268629 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1910282 1.3370287 1.3172412 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5402633864 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "CR_anti2_opt_621g_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000176 0.000180 -0.000121 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611705998 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205686 0.000301081 -0.000025076 2 6 0.000330329 -0.000337383 0.000139486 3 1 0.000118264 -0.000019367 -0.000037410 4 1 -0.000067802 0.000034041 -0.000042831 5 1 -0.000018273 0.000099986 -0.000033351 6 6 -0.000330329 0.000337383 -0.000139486 7 1 0.000018273 -0.000099986 0.000033351 8 1 0.000067802 -0.000034041 0.000042831 9 6 0.000205686 -0.000301081 0.000025076 10 1 -0.000118264 0.000019367 0.000037410 11 6 -0.000026495 -0.000169157 -0.000005275 12 1 -0.000040289 -0.000012529 0.000009014 13 1 -0.000052080 0.000012232 -0.000024165 14 6 0.000026495 0.000169157 0.000005275 15 1 0.000052080 -0.000012232 0.000024165 16 1 0.000040289 0.000012529 -0.000009014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337383 RMS 0.000136234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242284 RMS 0.000066412 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.09D-05 DEPred=-1.79D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.73D-02 DXNew= 5.7008D-01 2.3193D-01 Trust test= 1.17D+00 RLast= 7.73D-02 DXMaxT set to 3.39D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00320 0.00649 0.01693 0.01704 Eigenvalues --- 0.03130 0.03198 0.03198 0.03221 0.04027 Eigenvalues --- 0.04030 0.05393 0.05421 0.09197 0.09335 Eigenvalues --- 0.12842 0.12905 0.15935 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16909 0.21793 0.21943 Eigenvalues --- 0.22000 0.22028 0.27197 0.31467 0.33741 Eigenvalues --- 0.35279 0.35328 0.35424 0.35835 0.36365 Eigenvalues --- 0.36531 0.36648 0.36758 0.36805 0.37471 Eigenvalues --- 0.62897 0.69542 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.37116607D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36556 -0.50156 0.13600 Iteration 1 RMS(Cart)= 0.00610634 RMS(Int)= 0.00001246 Iteration 2 RMS(Cart)= 0.00001837 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 ClnCor: largest displacement from symmetrization is 4.43D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84143 0.00024 -0.00010 0.00037 0.00027 2.84171 R2 2.06346 -0.00003 -0.00013 0.00009 -0.00004 2.06342 R3 2.51980 0.00016 0.00019 -0.00006 0.00013 2.51993 R4 2.07826 -0.00007 0.00010 -0.00004 0.00006 2.07832 R5 2.07515 -0.00007 -0.00005 0.00000 -0.00005 2.07510 R6 2.92613 0.00000 -0.00042 -0.00034 -0.00076 2.92537 R7 2.07515 -0.00007 -0.00005 0.00000 -0.00005 2.07510 R8 2.07826 -0.00007 0.00010 -0.00004 0.00006 2.07832 R9 2.84143 0.00024 -0.00010 0.00037 0.00027 2.84171 R10 2.06346 -0.00003 -0.00013 0.00009 -0.00004 2.06342 R11 2.51980 0.00016 0.00019 -0.00006 0.00013 2.51993 R12 2.05375 0.00003 -0.00020 0.00019 -0.00001 2.05374 R13 2.05704 0.00000 -0.00016 0.00012 -0.00004 2.05699 R14 2.05704 0.00000 -0.00016 0.00012 -0.00004 2.05699 R15 2.05375 0.00003 -0.00020 0.00019 -0.00001 2.05374 A1 2.02046 -0.00011 0.00000 -0.00037 -0.00037 2.02009 A2 2.18701 0.00000 0.00043 -0.00029 0.00014 2.18715 A3 2.07562 0.00011 -0.00042 0.00068 0.00026 2.07587 A4 1.91686 -0.00001 -0.00011 -0.00048 -0.00058 1.91628 A5 1.91599 0.00000 -0.00032 0.00012 -0.00020 1.91579 A6 1.96651 -0.00005 0.00095 -0.00081 0.00014 1.96665 A7 1.86082 0.00002 -0.00078 0.00071 -0.00007 1.86075 A8 1.88789 0.00003 0.00001 0.00041 0.00042 1.88832 A9 1.91260 0.00002 0.00016 0.00013 0.00029 1.91289 A10 1.91260 0.00002 0.00016 0.00013 0.00029 1.91289 A11 1.88789 0.00003 0.00001 0.00041 0.00042 1.88832 A12 1.96651 -0.00005 0.00095 -0.00081 0.00014 1.96665 A13 1.86082 0.00002 -0.00078 0.00071 -0.00007 1.86075 A14 1.91599 0.00000 -0.00032 0.00012 -0.00020 1.91579 A15 1.91686 -0.00001 -0.00011 -0.00048 -0.00058 1.91628 A16 2.02046 -0.00011 0.00000 -0.00037 -0.00037 2.02009 A17 2.18701 0.00000 0.00043 -0.00029 0.00014 2.18715 A18 2.07562 0.00011 -0.00042 0.00068 0.00026 2.07587 A19 2.12703 -0.00002 -0.00014 -0.00018 -0.00032 2.12672 A20 2.12289 0.00007 0.00006 0.00034 0.00041 2.12329 A21 2.03325 -0.00005 0.00008 -0.00017 -0.00009 2.03316 A22 2.12289 0.00007 0.00006 0.00034 0.00041 2.12329 A23 2.12703 -0.00002 -0.00014 -0.00018 -0.00032 2.12672 A24 2.03325 -0.00005 0.00008 -0.00017 -0.00009 2.03316 D1 1.03427 0.00002 0.00612 0.00389 0.01001 1.04428 D2 3.07487 0.00003 0.00492 0.00454 0.00947 3.08434 D3 -1.07154 0.00002 0.00556 0.00424 0.00979 -1.06175 D4 -2.12259 0.00004 0.00643 0.00578 0.01221 -2.11037 D5 -0.08199 0.00006 0.00523 0.00644 0.01167 -0.07032 D6 2.05479 0.00005 0.00587 0.00613 0.01199 2.06678 D7 -3.13224 -0.00003 -0.00034 -0.00228 -0.00262 -3.13486 D8 0.01495 -0.00003 -0.00107 -0.00109 -0.00215 0.01280 D9 -0.00636 -0.00001 -0.00002 -0.00034 -0.00036 -0.00672 D10 3.14084 0.00000 -0.00075 0.00085 0.00011 3.14095 D11 1.00291 0.00002 -0.00036 0.00031 -0.00005 1.00286 D12 -1.01927 -0.00003 0.00048 -0.00084 -0.00035 -1.01962 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11941 0.00005 -0.00084 0.00115 0.00030 -1.11911 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.01927 0.00003 -0.00048 0.00084 0.00035 1.01962 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11941 -0.00005 0.00084 -0.00115 -0.00030 1.11911 D19 -1.00291 -0.00002 0.00036 -0.00031 0.00005 -1.00286 D20 1.07154 -0.00002 -0.00556 -0.00424 -0.00979 1.06175 D21 -2.05479 -0.00005 -0.00587 -0.00613 -0.01199 -2.06678 D22 -3.07487 -0.00003 -0.00492 -0.00454 -0.00947 -3.08434 D23 0.08199 -0.00006 -0.00523 -0.00644 -0.01167 0.07032 D24 -1.03427 -0.00002 -0.00612 -0.00389 -0.01001 -1.04428 D25 2.12259 -0.00004 -0.00643 -0.00578 -0.01221 2.11037 D26 -0.01495 0.00003 0.00107 0.00109 0.00215 -0.01280 D27 3.13224 0.00003 0.00034 0.00228 0.00262 3.13486 D28 -3.14084 0.00000 0.00075 -0.00085 -0.00011 -3.14095 D29 0.00636 0.00001 0.00002 0.00034 0.00036 0.00672 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.015676 0.001800 NO RMS Displacement 0.006105 0.001200 NO Predicted change in Energy=-2.461348D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.877077 0.369702 0.312959 2 6 0 -0.571236 -0.374245 0.364329 3 1 0 -1.878080 1.358545 0.776061 4 1 0 -0.269729 -0.525571 1.411112 5 1 0 -0.695499 -1.373294 -0.074156 6 6 0 0.571236 0.374245 -0.364329 7 1 0 0.695499 1.373294 0.074156 8 1 0 0.269729 0.525571 -1.411112 9 6 0 1.877077 -0.369702 -0.312959 10 1 0 1.878080 -1.358545 -0.776061 11 6 0 -2.997129 -0.077476 -0.255997 12 1 0 -3.910268 0.511765 -0.265711 13 1 0 -3.045512 -1.055825 -0.730716 14 6 0 2.997129 0.077476 0.255997 15 1 0 3.045512 1.055825 0.730716 16 1 0 3.910268 -0.511765 0.265711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503767 0.000000 3 H 1.091914 2.209055 0.000000 4 H 2.142667 1.099800 2.557338 0.000000 5 H 2.141033 1.098094 3.095855 1.762366 0.000000 6 C 2.540271 1.548039 2.875498 2.160806 2.177777 7 H 2.771709 2.177777 2.667620 2.514917 3.082308 8 H 2.757805 2.160806 3.176579 3.059553 2.514917 9 C 3.877133 2.540271 4.274811 2.757805 2.771709 10 H 4.274811 2.875498 4.888804 3.176579 2.667620 11 C 1.333490 2.521474 2.092743 3.227809 2.647586 12 H 2.118704 3.511566 2.435593 4.140208 3.731606 13 H 2.118165 2.790289 3.076111 3.545922 2.460573 14 C 4.883290 3.598474 5.067471 3.517146 3.981110 15 H 4.987701 3.906431 4.933098 3.735582 4.532505 16 H 5.854278 4.484698 6.104383 4.334110 4.697960 6 7 8 9 10 6 C 0.000000 7 H 1.098094 0.000000 8 H 1.099800 1.762366 0.000000 9 C 1.503767 2.141033 2.142667 0.000000 10 H 2.209055 3.095855 2.557338 1.091914 0.000000 11 C 3.598474 3.981110 3.517146 4.883290 5.067471 12 H 4.484698 4.697960 4.334110 5.854278 6.104383 13 H 3.906431 4.532505 3.735582 4.987701 4.933098 14 C 2.521474 2.647586 3.227809 1.333490 2.092743 15 H 2.790289 2.460573 3.545922 2.118165 3.076111 16 H 3.511566 3.731606 4.140208 2.118704 2.435593 11 12 13 14 15 11 C 0.000000 12 H 1.086795 0.000000 13 H 1.088515 1.849695 0.000000 14 C 6.018079 6.940671 6.226675 0.000000 15 H 6.226675 7.047818 6.610251 1.088515 0.000000 16 H 6.940671 7.905113 7.047818 1.086795 1.849695 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.877077 0.369702 0.312959 2 6 0 -0.571236 -0.374245 0.364329 3 1 0 -1.878080 1.358545 0.776061 4 1 0 -0.269729 -0.525571 1.411112 5 1 0 -0.695499 -1.373294 -0.074156 6 6 0 0.571236 0.374245 -0.364329 7 1 0 0.695499 1.373294 0.074156 8 1 0 0.269729 0.525571 -1.411112 9 6 0 1.877077 -0.369702 -0.312959 10 1 0 1.878080 -1.358545 -0.776061 11 6 0 -2.997129 -0.077476 -0.255997 12 1 0 -3.910268 0.511765 -0.265711 13 1 0 -3.045512 -1.055825 -0.730716 14 6 0 2.997129 0.077476 0.255997 15 1 0 3.045512 1.055825 0.730716 16 1 0 3.910268 -0.511765 0.265711 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2647957 1.3352916 1.3150173 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5061775281 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "CR_anti2_opt_621g_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000093 0.000122 -0.000058 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. SCF Done: E(RB3LYP) = -234.611709687 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000224674 0.000138467 0.000006376 2 6 0.000172808 -0.000260318 0.000115616 3 1 0.000078820 -0.000007648 -0.000022674 4 1 -0.000031165 0.000048086 -0.000036809 5 1 -0.000012391 0.000070410 -0.000017147 6 6 -0.000172808 0.000260318 -0.000115616 7 1 0.000012391 -0.000070410 0.000017147 8 1 0.000031165 -0.000048086 0.000036809 9 6 0.000224674 -0.000138467 -0.000006376 10 1 -0.000078820 0.000007648 0.000022674 11 6 0.000032181 -0.000068762 0.000037502 12 1 -0.000041651 0.000001842 -0.000031424 13 1 -0.000024887 0.000000484 -0.000015327 14 6 -0.000032181 0.000068762 -0.000037502 15 1 0.000024887 -0.000000484 0.000015327 16 1 0.000041651 -0.000001842 0.000031424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260318 RMS 0.000093155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193716 RMS 0.000045553 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.69D-06 DEPred=-2.46D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-02 DXNew= 5.7008D-01 1.1451D-01 Trust test= 1.50D+00 RLast= 3.82D-02 DXMaxT set to 3.39D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00234 0.00649 0.01704 0.01748 Eigenvalues --- 0.03144 0.03198 0.03198 0.03292 0.04026 Eigenvalues --- 0.04028 0.05297 0.05392 0.09200 0.09338 Eigenvalues --- 0.12843 0.12900 0.15953 0.15999 0.16000 Eigenvalues --- 0.16000 0.16017 0.16111 0.21743 0.21942 Eigenvalues --- 0.22000 0.22045 0.27505 0.31467 0.32345 Eigenvalues --- 0.35092 0.35328 0.35424 0.35447 0.36365 Eigenvalues --- 0.36414 0.36648 0.36705 0.36805 0.37767 Eigenvalues --- 0.62897 0.68532 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.13503044D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45888 -0.40829 -0.15647 0.10588 Iteration 1 RMS(Cart)= 0.00278288 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000362 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 ClnCor: largest displacement from symmetrization is 2.20D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84171 0.00019 0.00062 0.00012 0.00074 2.84245 R2 2.06342 -0.00002 -0.00009 0.00003 -0.00006 2.06336 R3 2.51993 0.00005 0.00029 -0.00027 0.00002 2.51995 R4 2.07832 -0.00005 -0.00014 -0.00001 -0.00015 2.07817 R5 2.07510 -0.00005 -0.00018 0.00000 -0.00018 2.07492 R6 2.92537 0.00009 0.00007 0.00008 0.00016 2.92553 R7 2.07510 -0.00005 -0.00018 0.00000 -0.00018 2.07492 R8 2.07832 -0.00005 -0.00014 -0.00001 -0.00015 2.07817 R9 2.84171 0.00019 0.00062 0.00012 0.00074 2.84245 R10 2.06342 -0.00002 -0.00009 0.00003 -0.00006 2.06336 R11 2.51993 0.00005 0.00029 -0.00027 0.00002 2.51995 R12 2.05374 0.00004 0.00004 0.00007 0.00011 2.05386 R13 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05699 R14 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05699 R15 2.05374 0.00004 0.00004 0.00007 0.00011 2.05386 A1 2.02009 -0.00008 -0.00057 -0.00004 -0.00062 2.01948 A2 2.18715 0.00000 0.00010 -0.00008 0.00002 2.18717 A3 2.07587 0.00008 0.00048 0.00012 0.00059 2.07647 A4 1.91628 -0.00001 -0.00018 -0.00022 -0.00040 1.91588 A5 1.91579 -0.00001 -0.00025 0.00006 -0.00019 1.91560 A6 1.96665 -0.00001 -0.00008 -0.00009 -0.00017 1.96648 A7 1.86075 0.00002 0.00032 0.00023 0.00055 1.86129 A8 1.88832 0.00000 0.00008 0.00007 0.00015 1.88847 A9 1.91289 0.00000 0.00013 -0.00003 0.00010 1.91298 A10 1.91289 0.00000 0.00013 -0.00003 0.00010 1.91298 A11 1.88832 0.00000 0.00008 0.00007 0.00015 1.88847 A12 1.96665 -0.00001 -0.00008 -0.00009 -0.00017 1.96648 A13 1.86075 0.00002 0.00032 0.00023 0.00055 1.86129 A14 1.91579 -0.00001 -0.00025 0.00006 -0.00019 1.91560 A15 1.91628 -0.00001 -0.00018 -0.00022 -0.00040 1.91588 A16 2.02009 -0.00008 -0.00057 -0.00004 -0.00062 2.01948 A17 2.18715 0.00000 0.00010 -0.00008 0.00002 2.18717 A18 2.07587 0.00008 0.00048 0.00012 0.00059 2.07647 A19 2.12672 0.00002 -0.00006 0.00013 0.00007 2.12678 A20 2.12329 0.00002 0.00033 -0.00011 0.00023 2.12352 A21 2.03316 -0.00004 -0.00027 -0.00002 -0.00029 2.03287 A22 2.12329 0.00002 0.00033 -0.00011 0.00023 2.12352 A23 2.12672 0.00002 -0.00006 0.00013 0.00007 2.12678 A24 2.03316 -0.00004 -0.00027 -0.00002 -0.00029 2.03287 D1 1.04428 0.00001 0.00388 0.00117 0.00505 1.04933 D2 3.08434 0.00003 0.00401 0.00135 0.00537 3.08970 D3 -1.06175 0.00002 0.00395 0.00129 0.00524 -1.05650 D4 -2.11037 0.00000 0.00465 0.00029 0.00493 -2.10544 D5 -0.07032 0.00002 0.00478 0.00047 0.00525 -0.06507 D6 2.06678 0.00001 0.00472 0.00041 0.00513 2.07191 D7 -3.13486 0.00002 -0.00074 0.00098 0.00024 -3.13462 D8 0.01280 -0.00001 -0.00086 0.00019 -0.00067 0.01213 D9 -0.00672 0.00001 0.00005 0.00007 0.00011 -0.00660 D10 3.14095 -0.00002 -0.00008 -0.00072 -0.00080 3.14015 D11 1.00286 0.00002 0.00027 0.00001 0.00028 1.00314 D12 -1.01962 -0.00002 -0.00022 -0.00029 -0.00051 -1.02013 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11911 0.00003 0.00049 0.00030 0.00079 -1.11832 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.01962 0.00002 0.00022 0.00029 0.00051 1.02013 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11911 -0.00003 -0.00049 -0.00030 -0.00079 1.11832 D19 -1.00286 -0.00002 -0.00027 -0.00001 -0.00028 -1.00314 D20 1.06175 -0.00002 -0.00395 -0.00129 -0.00524 1.05650 D21 -2.06678 -0.00001 -0.00472 -0.00041 -0.00513 -2.07191 D22 -3.08434 -0.00003 -0.00401 -0.00135 -0.00537 -3.08970 D23 0.07032 -0.00002 -0.00478 -0.00047 -0.00525 0.06507 D24 -1.04428 -0.00001 -0.00388 -0.00117 -0.00505 -1.04933 D25 2.11037 0.00000 -0.00465 -0.00029 -0.00493 2.10544 D26 -0.01280 0.00001 0.00086 -0.00019 0.00067 -0.01213 D27 3.13486 -0.00002 0.00074 -0.00098 -0.00024 3.13462 D28 -3.14095 0.00002 0.00008 0.00072 0.00080 -3.14015 D29 0.00672 -0.00001 -0.00005 -0.00007 -0.00011 0.00660 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.007248 0.001800 NO RMS Displacement 0.002783 0.001200 NO Predicted change in Energy=-6.898482D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.877631 0.369752 0.311442 2 6 0 -0.571763 -0.374938 0.362875 3 1 0 -1.876852 1.359615 0.772285 4 1 0 -0.271893 -0.528185 1.409765 5 1 0 -0.695969 -1.372841 -0.077991 6 6 0 0.571763 0.374938 -0.362875 7 1 0 0.695969 1.372841 0.077991 8 1 0 0.271893 0.528185 -1.409765 9 6 0 1.877631 -0.369752 -0.311442 10 1 0 1.876852 -1.359615 -0.772285 11 6 0 -2.998668 -0.078161 -0.255013 12 1 0 -3.911533 0.511610 -0.265140 13 1 0 -3.048250 -1.057290 -0.727983 14 6 0 2.998668 0.078161 0.255013 15 1 0 3.048250 1.057290 0.727983 16 1 0 3.911533 -0.511610 0.265140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504161 0.000000 3 H 1.091881 2.208970 0.000000 4 H 2.142661 1.099720 2.558527 0.000000 5 H 2.141171 1.097999 3.095766 1.762584 0.000000 6 C 2.540524 1.548121 2.872959 2.160935 2.177851 7 H 2.772022 2.177851 2.664888 2.514812 3.082303 8 H 2.758280 2.160935 3.173283 3.059636 2.514812 9 C 3.877737 2.540524 4.273327 2.758280 2.772022 10 H 4.273327 2.872959 4.885714 3.173283 2.664888 11 C 1.333500 2.521851 2.093087 3.226346 2.647632 12 H 2.118804 3.512041 2.436245 4.139258 3.731759 13 H 2.118302 2.790799 3.076427 3.543737 2.460749 14 C 4.885336 3.600682 5.067583 3.521034 3.983296 15 H 4.991043 3.910124 4.934571 3.741912 4.535891 16 H 5.856053 4.486443 6.104431 4.337222 4.699844 6 7 8 9 10 6 C 0.000000 7 H 1.097999 0.000000 8 H 1.099720 1.762584 0.000000 9 C 1.504161 2.141171 2.142661 0.000000 10 H 2.208970 3.095766 2.558527 1.091881 0.000000 11 C 3.600682 3.983296 3.521034 4.885336 5.067583 12 H 4.486443 4.699844 4.337222 5.856053 6.104431 13 H 3.910124 4.535891 3.741912 4.991043 4.934571 14 C 2.521851 2.647632 3.226346 1.333500 2.093087 15 H 2.790799 2.460749 3.543737 2.118302 3.076427 16 H 3.512041 3.731759 4.139258 2.118804 2.436245 11 12 13 14 15 11 C 0.000000 12 H 1.086855 0.000000 13 H 1.088510 1.849575 0.000000 14 C 6.021014 6.943293 6.230630 0.000000 15 H 6.230630 7.051428 6.615028 1.088510 0.000000 16 H 6.943293 7.907499 7.051428 1.086855 1.849575 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.877631 0.369752 0.311442 2 6 0 -0.571763 -0.374938 0.362875 3 1 0 -1.876852 1.359615 0.772285 4 1 0 -0.271893 -0.528185 1.409765 5 1 0 -0.695969 -1.372841 -0.077991 6 6 0 0.571763 0.374938 -0.362875 7 1 0 0.695969 1.372841 0.077991 8 1 0 0.271893 0.528185 -1.409765 9 6 0 1.877631 -0.369752 -0.311442 10 1 0 1.876852 -1.359615 -0.772285 11 6 0 -2.998668 -0.078161 -0.255013 12 1 0 -3.911533 0.511610 -0.265140 13 1 0 -3.048250 -1.057290 -0.727983 14 6 0 2.998668 0.078161 0.255013 15 1 0 3.048250 1.057290 0.727983 16 1 0 3.911533 -0.511610 0.265140 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2929133 1.3343367 1.3138623 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4768403133 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "CR_anti2_opt_621g_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000015 -0.000050 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. SCF Done: E(RB3LYP) = -234.611710457 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016909 0.000007265 -0.000031691 2 6 0.000011675 -0.000021639 0.000024971 3 1 0.000006105 0.000001744 0.000001462 4 1 0.000006833 0.000009272 0.000001335 5 1 -0.000000809 0.000005531 0.000005998 6 6 -0.000011675 0.000021639 -0.000024971 7 1 0.000000809 -0.000005531 -0.000005998 8 1 -0.000006833 -0.000009272 -0.000001335 9 6 0.000016909 -0.000007265 0.000031691 10 1 -0.000006105 -0.000001744 -0.000001462 11 6 0.000014416 0.000013095 -0.000000847 12 1 -0.000008538 -0.000011869 -0.000002484 13 1 -0.000002273 -0.000012628 0.000008684 14 6 -0.000014416 -0.000013095 0.000000847 15 1 0.000002273 0.000012628 -0.000008684 16 1 0.000008538 0.000011869 0.000002484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031691 RMS 0.000012341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000014485 RMS 0.000005876 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.70D-07 DEPred=-6.90D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.81D-02 DXMaxT set to 3.39D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00238 0.00649 0.01705 0.01765 Eigenvalues --- 0.03143 0.03198 0.03198 0.03340 0.04028 Eigenvalues --- 0.04032 0.04842 0.05392 0.09221 0.09336 Eigenvalues --- 0.12842 0.12925 0.14569 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.16085 0.21592 0.21944 Eigenvalues --- 0.22000 0.22039 0.27262 0.30150 0.31467 Eigenvalues --- 0.35053 0.35328 0.35415 0.35424 0.36365 Eigenvalues --- 0.36423 0.36648 0.36709 0.36805 0.37848 Eigenvalues --- 0.62897 0.68098 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.32389555D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89182 0.20670 -0.12748 0.02499 0.00397 Iteration 1 RMS(Cart)= 0.00007925 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 1.88D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84245 0.00001 0.00004 0.00002 0.00006 2.84251 R2 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 R3 2.51995 0.00000 0.00003 -0.00004 -0.00001 2.51994 R4 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R5 2.07492 0.00000 -0.00001 -0.00001 -0.00002 2.07490 R6 2.92553 0.00000 0.00002 0.00000 0.00002 2.92555 R7 2.07492 0.00000 -0.00001 -0.00001 -0.00002 2.07490 R8 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R9 2.84245 0.00001 0.00004 0.00002 0.00006 2.84251 R10 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 R11 2.51995 0.00000 0.00003 -0.00004 -0.00001 2.51994 R12 2.05386 0.00000 0.00001 0.00000 0.00001 2.05387 R13 2.05699 0.00000 0.00001 0.00000 0.00001 2.05700 R14 2.05699 0.00000 0.00001 0.00000 0.00001 2.05700 R15 2.05386 0.00000 0.00001 0.00000 0.00001 2.05387 A1 2.01948 -0.00001 -0.00004 -0.00003 -0.00007 2.01941 A2 2.18717 0.00000 -0.00003 0.00002 0.00000 2.18716 A3 2.07647 0.00001 0.00007 0.00001 0.00008 2.07655 A4 1.91588 0.00001 0.00001 0.00007 0.00008 1.91596 A5 1.91560 0.00000 0.00001 -0.00003 -0.00003 1.91558 A6 1.96648 -0.00001 -0.00009 0.00000 -0.00009 1.96639 A7 1.86129 0.00000 0.00007 0.00000 0.00007 1.86136 A8 1.88847 0.00000 0.00001 -0.00002 -0.00001 1.88846 A9 1.91298 0.00000 0.00000 -0.00001 -0.00001 1.91297 A10 1.91298 0.00000 0.00000 -0.00001 -0.00001 1.91297 A11 1.88847 0.00000 0.00001 -0.00002 -0.00001 1.88846 A12 1.96648 -0.00001 -0.00009 0.00000 -0.00009 1.96639 A13 1.86129 0.00000 0.00007 0.00000 0.00007 1.86136 A14 1.91560 0.00000 0.00001 -0.00003 -0.00003 1.91558 A15 1.91588 0.00001 0.00001 0.00007 0.00008 1.91596 A16 2.01948 -0.00001 -0.00004 -0.00003 -0.00007 2.01941 A17 2.18717 0.00000 -0.00003 0.00002 0.00000 2.18716 A18 2.07647 0.00001 0.00007 0.00001 0.00008 2.07655 A19 2.12678 0.00001 -0.00001 0.00008 0.00007 2.12686 A20 2.12352 0.00000 0.00003 -0.00006 -0.00002 2.12350 A21 2.03287 -0.00001 -0.00002 -0.00003 -0.00005 2.03282 A22 2.12352 0.00000 0.00003 -0.00006 -0.00002 2.12350 A23 2.12678 0.00001 -0.00001 0.00008 0.00007 2.12686 A24 2.03287 -0.00001 -0.00002 -0.00003 -0.00005 2.03282 D1 1.04933 -0.00001 -0.00031 0.00002 -0.00029 1.04903 D2 3.08970 0.00000 -0.00021 0.00003 -0.00018 3.08953 D3 -1.05650 0.00000 -0.00026 -0.00001 -0.00027 -1.05678 D4 -2.10544 0.00000 -0.00015 0.00006 -0.00009 -2.10553 D5 -0.06507 0.00001 -0.00005 0.00008 0.00002 -0.06504 D6 2.07191 0.00000 -0.00011 0.00004 -0.00007 2.07184 D7 -3.13462 -0.00001 -0.00017 -0.00004 -0.00021 -3.13483 D8 0.01213 0.00000 -0.00001 0.00005 0.00004 0.01217 D9 -0.00660 0.00000 -0.00001 0.00001 0.00000 -0.00660 D10 3.14015 0.00001 0.00015 0.00009 0.00024 3.14039 D11 1.00314 0.00001 0.00005 0.00005 0.00010 1.00324 D12 -1.02013 0.00000 -0.00004 0.00007 0.00003 -1.02010 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11832 0.00000 0.00009 -0.00002 0.00007 -1.11825 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02013 0.00000 0.00004 -0.00007 -0.00003 1.02010 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11832 0.00000 -0.00009 0.00002 -0.00007 1.11825 D19 -1.00314 -0.00001 -0.00005 -0.00005 -0.00010 -1.00324 D20 1.05650 0.00000 0.00026 0.00001 0.00027 1.05678 D21 -2.07191 0.00000 0.00011 -0.00004 0.00007 -2.07184 D22 -3.08970 0.00000 0.00021 -0.00003 0.00018 -3.08953 D23 0.06507 -0.00001 0.00005 -0.00008 -0.00002 0.06504 D24 -1.04933 0.00001 0.00031 -0.00002 0.00029 -1.04903 D25 2.10544 0.00000 0.00015 -0.00006 0.00009 2.10553 D26 -0.01213 0.00000 0.00001 -0.00005 -0.00004 -0.01217 D27 3.13462 0.00001 0.00017 0.00004 0.00021 3.13483 D28 -3.14015 -0.00001 -0.00015 -0.00009 -0.00024 -3.14039 D29 0.00660 0.00000 0.00001 -0.00001 0.00000 0.00660 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000231 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-1.386780D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5042 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0919 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3335 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0997 -DE/DX = 0.0 ! ! R5 R(2,5) 1.098 -DE/DX = 0.0 ! ! R6 R(2,6) 1.5481 -DE/DX = 0.0 ! ! R7 R(6,7) 1.098 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0997 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5042 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0919 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3335 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0869 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0885 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.7076 -DE/DX = 0.0 ! ! A2 A(2,1,11) 125.3153 -DE/DX = 0.0 ! ! A3 A(3,1,11) 118.9729 -DE/DX = 0.0 ! ! A4 A(1,2,4) 109.7717 -DE/DX = 0.0 ! ! A5 A(1,2,5) 109.7561 -DE/DX = 0.0 ! ! A6 A(1,2,6) 112.671 -DE/DX = 0.0 ! ! A7 A(4,2,5) 106.6442 -DE/DX = 0.0 ! ! A8 A(4,2,6) 108.2013 -DE/DX = 0.0 ! ! A9 A(5,2,6) 109.6059 -DE/DX = 0.0 ! ! A10 A(2,6,7) 109.6059 -DE/DX = 0.0 ! ! A11 A(2,6,8) 108.2013 -DE/DX = 0.0 ! ! A12 A(2,6,9) 112.671 -DE/DX = 0.0 ! ! A13 A(7,6,8) 106.6442 -DE/DX = 0.0 ! ! A14 A(7,6,9) 109.7561 -DE/DX = 0.0 ! ! A15 A(8,6,9) 109.7717 -DE/DX = 0.0 ! ! A16 A(6,9,10) 115.7076 -DE/DX = 0.0 ! ! A17 A(6,9,14) 125.3153 -DE/DX = 0.0 ! ! A18 A(10,9,14) 118.9729 -DE/DX = 0.0 ! ! A19 A(1,11,12) 121.8557 -DE/DX = 0.0 ! ! A20 A(1,11,13) 121.6688 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.4749 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.6688 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8557 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4749 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 60.1221 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 177.0269 -DE/DX = 0.0 ! ! D3 D(3,1,2,6) -60.5332 -DE/DX = 0.0 ! ! D4 D(11,1,2,4) -120.6328 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) -3.728 -DE/DX = 0.0 ! ! D6 D(11,1,2,6) 118.7119 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -179.6008 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 0.6948 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) -0.3782 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) 179.9173 -DE/DX = 0.0 ! ! D11 D(1,2,6,7) 57.4758 -DE/DX = 0.0 ! ! D12 D(1,2,6,8) -58.4491 -DE/DX = 0.0 ! ! D13 D(1,2,6,9) 180.0 -DE/DX = 0.0 ! ! D14 D(4,2,6,7) -64.0751 -DE/DX = 0.0 ! ! D15 D(4,2,6,8) 180.0 -DE/DX = 0.0 ! ! D16 D(4,2,6,9) 58.4491 -DE/DX = 0.0 ! ! D17 D(5,2,6,7) 180.0 -DE/DX = 0.0 ! ! D18 D(5,2,6,8) 64.0751 -DE/DX = 0.0 ! ! D19 D(5,2,6,9) -57.4758 -DE/DX = 0.0 ! ! D20 D(2,6,9,10) 60.5332 -DE/DX = 0.0 ! ! D21 D(2,6,9,14) -118.7119 -DE/DX = 0.0 ! ! D22 D(7,6,9,10) -177.0269 -DE/DX = 0.0 ! ! D23 D(7,6,9,14) 3.728 -DE/DX = 0.0 ! ! D24 D(8,6,9,10) -60.1221 -DE/DX = 0.0 ! ! D25 D(8,6,9,14) 120.6328 -DE/DX = 0.0 ! ! D26 D(6,9,14,15) -0.6948 -DE/DX = 0.0 ! ! D27 D(6,9,14,16) 179.6008 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -179.9173 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 0.3782 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.877631 0.369752 0.311442 2 6 0 -0.571763 -0.374938 0.362875 3 1 0 -1.876852 1.359615 0.772285 4 1 0 -0.271893 -0.528185 1.409765 5 1 0 -0.695969 -1.372841 -0.077991 6 6 0 0.571763 0.374938 -0.362875 7 1 0 0.695969 1.372841 0.077991 8 1 0 0.271893 0.528185 -1.409765 9 6 0 1.877631 -0.369752 -0.311442 10 1 0 1.876852 -1.359615 -0.772285 11 6 0 -2.998668 -0.078161 -0.255013 12 1 0 -3.911533 0.511610 -0.265140 13 1 0 -3.048250 -1.057290 -0.727983 14 6 0 2.998668 0.078161 0.255013 15 1 0 3.048250 1.057290 0.727983 16 1 0 3.911533 -0.511610 0.265140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504161 0.000000 3 H 1.091881 2.208970 0.000000 4 H 2.142661 1.099720 2.558527 0.000000 5 H 2.141171 1.097999 3.095766 1.762584 0.000000 6 C 2.540524 1.548121 2.872959 2.160935 2.177851 7 H 2.772022 2.177851 2.664888 2.514812 3.082303 8 H 2.758280 2.160935 3.173283 3.059636 2.514812 9 C 3.877737 2.540524 4.273327 2.758280 2.772022 10 H 4.273327 2.872959 4.885714 3.173283 2.664888 11 C 1.333500 2.521851 2.093087 3.226346 2.647632 12 H 2.118804 3.512041 2.436245 4.139258 3.731759 13 H 2.118302 2.790799 3.076427 3.543737 2.460749 14 C 4.885336 3.600682 5.067583 3.521034 3.983296 15 H 4.991043 3.910124 4.934571 3.741912 4.535891 16 H 5.856053 4.486443 6.104431 4.337222 4.699844 6 7 8 9 10 6 C 0.000000 7 H 1.097999 0.000000 8 H 1.099720 1.762584 0.000000 9 C 1.504161 2.141171 2.142661 0.000000 10 H 2.208970 3.095766 2.558527 1.091881 0.000000 11 C 3.600682 3.983296 3.521034 4.885336 5.067583 12 H 4.486443 4.699844 4.337222 5.856053 6.104431 13 H 3.910124 4.535891 3.741912 4.991043 4.934571 14 C 2.521851 2.647632 3.226346 1.333500 2.093087 15 H 2.790799 2.460749 3.543737 2.118302 3.076427 16 H 3.512041 3.731759 4.139258 2.118804 2.436245 11 12 13 14 15 11 C 0.000000 12 H 1.086855 0.000000 13 H 1.088510 1.849575 0.000000 14 C 6.021014 6.943293 6.230630 0.000000 15 H 6.230630 7.051428 6.615028 1.088510 0.000000 16 H 6.943293 7.907499 7.051428 1.086855 1.849575 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.877631 0.369752 0.311442 2 6 0 -0.571763 -0.374938 0.362875 3 1 0 -1.876852 1.359615 0.772285 4 1 0 -0.271893 -0.528185 1.409765 5 1 0 -0.695969 -1.372841 -0.077991 6 6 0 0.571763 0.374938 -0.362875 7 1 0 0.695969 1.372841 0.077991 8 1 0 0.271893 0.528185 -1.409765 9 6 0 1.877631 -0.369752 -0.311442 10 1 0 1.876852 -1.359615 -0.772285 11 6 0 -2.998668 -0.078161 -0.255013 12 1 0 -3.911533 0.511610 -0.265140 13 1 0 -3.048250 -1.057290 -0.727983 14 6 0 2.998668 0.078161 0.255013 15 1 0 3.048250 1.057290 0.727983 16 1 0 3.911533 -0.511610 0.265140 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2929133 1.3343367 1.3138623 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18737 -10.18722 -10.18699 -10.18695 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70915 -0.63052 Alpha occ. eigenvalues -- -0.55584 -0.54727 -0.47480 -0.45811 -0.43918 Alpha occ. eigenvalues -- -0.40106 -0.39954 -0.38020 -0.35057 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25908 -0.24666 Alpha virt. eigenvalues -- 0.01999 0.02737 0.10999 0.11367 0.12808 Alpha virt. eigenvalues -- 0.14706 0.15078 0.15791 0.18784 0.18829 Alpha virt. eigenvalues -- 0.19134 0.20596 0.24365 0.29685 0.31245 Alpha virt. eigenvalues -- 0.37525 0.37739 0.48794 0.51652 0.53038 Alpha virt. eigenvalues -- 0.53183 0.54838 0.58051 0.60557 0.60768 Alpha virt. eigenvalues -- 0.65088 0.66980 0.67845 0.68782 0.70384 Alpha virt. eigenvalues -- 0.74658 0.76276 0.79377 0.83501 0.84895 Alpha virt. eigenvalues -- 0.86697 0.87546 0.90046 0.90133 0.93154 Alpha virt. eigenvalues -- 0.93338 0.95929 0.96569 0.99389 1.10448 Alpha virt. eigenvalues -- 1.17497 1.18889 1.30448 1.30929 1.33661 Alpha virt. eigenvalues -- 1.37831 1.47358 1.48775 1.60950 1.62193 Alpha virt. eigenvalues -- 1.67711 1.71127 1.75448 1.85546 1.90210 Alpha virt. eigenvalues -- 1.91168 1.94115 1.98910 1.99914 2.01710 Alpha virt. eigenvalues -- 2.08910 2.13619 2.20159 2.23345 2.25385 Alpha virt. eigenvalues -- 2.34883 2.35731 2.41842 2.46348 2.51962 Alpha virt. eigenvalues -- 2.59861 2.61688 2.78489 2.78802 2.85137 Alpha virt. eigenvalues -- 2.93655 4.10561 4.12825 4.18613 4.32131 Alpha virt. eigenvalues -- 4.39378 4.51485 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770231 0.388383 0.367095 -0.032415 -0.037920 -0.041012 2 C 0.388383 5.054599 -0.056934 0.363130 0.367798 0.351886 3 H 0.367095 -0.056934 0.610219 -0.001945 0.005400 -0.002119 4 H -0.032415 0.363130 -0.001945 0.596212 -0.035502 -0.043981 5 H -0.037920 0.367798 0.005400 -0.035502 0.597678 -0.038457 6 C -0.041012 0.351886 -0.002119 -0.043981 -0.038457 5.054599 7 H -0.002065 -0.038457 0.004051 -0.004589 0.005349 0.367798 8 H 0.000502 -0.043981 -0.000168 0.006296 -0.004589 0.363130 9 C 0.003955 -0.041012 0.000031 0.000502 -0.002065 0.388383 10 H 0.000031 -0.002119 0.000006 -0.000168 0.004051 -0.056934 11 C 0.684996 -0.032342 -0.047489 0.000801 -0.006761 -0.001574 12 H -0.024683 0.004904 -0.008210 -0.000207 0.000054 -0.000103 13 H -0.035256 -0.012396 0.006120 0.000154 0.007077 0.000190 14 C -0.000046 -0.001574 0.000000 0.001640 0.000083 -0.032342 15 H -0.000007 0.000190 0.000000 0.000065 0.000019 -0.012396 16 H 0.000002 -0.000103 0.000000 -0.000050 0.000005 0.004904 7 8 9 10 11 12 1 C -0.002065 0.000502 0.003955 0.000031 0.684996 -0.024683 2 C -0.038457 -0.043981 -0.041012 -0.002119 -0.032342 0.004904 3 H 0.004051 -0.000168 0.000031 0.000006 -0.047489 -0.008210 4 H -0.004589 0.006296 0.000502 -0.000168 0.000801 -0.000207 5 H 0.005349 -0.004589 -0.002065 0.004051 -0.006761 0.000054 6 C 0.367798 0.363130 0.388383 -0.056934 -0.001574 -0.000103 7 H 0.597678 -0.035502 -0.037920 0.005400 0.000083 0.000005 8 H -0.035502 0.596212 -0.032415 -0.001945 0.001640 -0.000050 9 C -0.037920 -0.032415 4.770231 0.367095 -0.000046 0.000002 10 H 0.005400 -0.001945 0.367095 0.610219 0.000000 0.000000 11 C 0.000083 0.001640 -0.000046 0.000000 5.007089 0.365365 12 H 0.000005 -0.000050 0.000002 0.000000 0.365365 0.568458 13 H 0.000019 0.000065 -0.000007 0.000000 0.368717 -0.043780 14 C -0.006761 0.000801 0.684996 -0.047489 -0.000001 0.000000 15 H 0.007077 0.000154 -0.035256 0.006120 0.000000 0.000000 16 H 0.000054 -0.000207 -0.024683 -0.008210 0.000000 0.000000 13 14 15 16 1 C -0.035256 -0.000046 -0.000007 0.000002 2 C -0.012396 -0.001574 0.000190 -0.000103 3 H 0.006120 0.000000 0.000000 0.000000 4 H 0.000154 0.001640 0.000065 -0.000050 5 H 0.007077 0.000083 0.000019 0.000005 6 C 0.000190 -0.032342 -0.012396 0.004904 7 H 0.000019 -0.006761 0.007077 0.000054 8 H 0.000065 0.000801 0.000154 -0.000207 9 C -0.000007 0.684996 -0.035256 -0.024683 10 H 0.000000 -0.047489 0.006120 -0.008210 11 C 0.368717 -0.000001 0.000000 0.000000 12 H -0.043780 0.000000 0.000000 0.000000 13 H 0.574879 0.000000 0.000000 0.000000 14 C 0.000000 5.007089 0.368717 0.365365 15 H 0.000000 0.368717 0.574879 -0.043780 16 H 0.000000 0.365365 -0.043780 0.568458 Mulliken charges: 1 1 C -0.041792 2 C -0.301973 3 H 0.123942 4 H 0.150059 5 H 0.137779 6 C -0.301973 7 H 0.137779 8 H 0.150059 9 C -0.041792 10 H 0.123942 11 C -0.340478 12 H 0.138245 13 H 0.134218 14 C -0.340478 15 H 0.134218 16 H 0.138245 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082151 2 C -0.014135 6 C -0.014135 9 C 0.082151 11 C -0.068016 14 C -0.068016 Electronic spatial extent (au): = 926.5193 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= -38.4278 YY= -36.7916 ZZ= -39.4991 XY= -0.5792 XZ= 1.0386 YZ= 1.9616 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1883 YY= 1.4479 ZZ= -1.2596 XY= -0.5792 XZ= 1.0386 YZ= 1.9616 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1040.9047 YYYY= -101.7120 ZZZZ= -87.0529 XXXY= -10.5122 XXXZ= 17.2718 YYYX= 8.5840 YYYZ= -0.1855 ZZZX= -7.2131 ZZZY= -4.1925 XXYY= -190.9012 XXZZ= -210.9101 YYZZ= -31.4102 XXYZ= 9.7807 YYXZ= -1.7661 ZZXY= 3.8924 N-N= 2.114768403133D+02 E-N=-9.649200422099D+02 KE= 2.322230063603D+02 Symmetry AG KE= 1.176806918675D+02 Symmetry AU KE= 1.145423144928D+02 1\1\GINC-DYN1182-221\FOpt\RB3LYP\6-31G(d)\C6H10\TC1309\07-Feb-2014\0\\ # opt b3lyp/6-31g(d) geom=connectivity\\Title Card Required\\0,1\C,-1. 8776309476,0.3697523364,0.3114424185\C,-0.5717631231,-0.3749379467,0.3 628751916\H,-1.8768523241,1.3596148583,0.7722848146\H,-0.2718933276,-0 .5281846792,1.4097650868\H,-0.6959693545,-1.3728409211,-0.0779912126\C ,0.5717631231,0.3749379467,-0.3628751916\H,0.6959693545,1.3728409211,0 .0779912126\H,0.2718933276,0.5281846792,-1.4097650868\C,1.8776309476,- 0.3697523364,-0.3114424185\H,1.8768523241,-1.3596148583,-0.7722848146\ C,-2.9986682745,-0.0781607376,-0.2550133534\H,-3.9115329625,0.51160969 71,-0.2651404652\H,-3.0482495206,-1.0572902803,-0.7279832537\C,2.99866 82745,0.0781607376,0.2550133534\H,3.0482495206,1.0572902803,0.72798325 37\H,3.9115329625,-0.5116096971,0.2651404652\\Version=EM64M-G09RevD.01 \State=1-AG\HF=-234.6117105\RMSD=7.366e-09\RMSF=1.234e-05\Dipole=0.,0. ,0.\Quadrupole=-0.1400062,1.0764716,-0.9364655,-0.4305866,0.7721964,1. 458405\PG=CI [X(C6H10)]\\@ MAN IS THE MEASURE OF ALL THINGS. -- PROTAGORAS (5TH CENTURY B.C.) Job cpu time: 0 days 0 hours 2 minutes 39.5 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 7 14:29:03 2014.