Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64278/Gau-20917.inp -scrdir=/home/scan-user-1/run/64278/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 20918. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 23-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2796262.cx1b/rwf -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.32703 0.74239 1.68599 C -1.02875 0.71212 1.4721 H -2.78548 1.50845 2.28191 H -2.98635 -0.00064 1.27602 C -0.31816 -0.32016 0.63169 H -0.3999 1.47448 1.90003 H 0.47065 -0.79043 1.21055 H -1.01427 -1.09589 0.33104 C 0.31816 0.32016 -0.63169 C 1.02875 -0.71212 -1.4721 H 1.01427 1.09589 -0.33104 H -0.47065 0.79043 -1.21055 C 2.32703 -0.74239 -1.68599 H 0.3999 -1.47448 -1.90003 H 2.78548 -1.50845 -2.28191 H 2.98635 0.00064 -1.27602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.0746 estimate D2E/DX2 ! ! R4 R(2,5) 1.5089 estimate D2E/DX2 ! ! R5 R(2,6) 1.0769 estimate D2E/DX2 ! ! R6 R(5,7) 1.0856 estimate D2E/DX2 ! ! R7 R(5,8) 1.0848 estimate D2E/DX2 ! ! R8 R(5,9) 1.5528 estimate D2E/DX2 ! ! R9 R(9,10) 1.5089 estimate D2E/DX2 ! ! R10 R(9,11) 1.0848 estimate D2E/DX2 ! ! R11 R(9,12) 1.0856 estimate D2E/DX2 ! ! R12 R(10,13) 1.3161 estimate D2E/DX2 ! ! R13 R(10,14) 1.0769 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.8674 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8228 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.3096 estimate D2E/DX2 ! ! A4 A(1,2,5) 124.8057 estimate D2E/DX2 ! ! A5 A(1,2,6) 119.6797 estimate D2E/DX2 ! ! A6 A(5,2,6) 115.5065 estimate D2E/DX2 ! ! A7 A(2,5,7) 109.9726 estimate D2E/DX2 ! ! A8 A(2,5,8) 109.9611 estimate D2E/DX2 ! ! A9 A(2,5,9) 111.3487 estimate D2E/DX2 ! ! A10 A(7,5,8) 107.715 estimate D2E/DX2 ! ! A11 A(7,5,9) 108.3446 estimate D2E/DX2 ! ! A12 A(8,5,9) 109.4122 estimate D2E/DX2 ! ! A13 A(5,9,10) 111.3487 estimate D2E/DX2 ! ! A14 A(5,9,11) 109.4122 estimate D2E/DX2 ! ! A15 A(5,9,12) 108.3446 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.9611 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9726 estimate D2E/DX2 ! ! A18 A(11,9,12) 107.715 estimate D2E/DX2 ! ! A19 A(9,10,13) 124.8057 estimate D2E/DX2 ! ! A20 A(9,10,14) 115.5065 estimate D2E/DX2 ! ! A21 A(13,10,14) 119.6797 estimate D2E/DX2 ! ! A22 A(10,13,15) 121.8674 estimate D2E/DX2 ! ! A23 A(10,13,16) 121.8228 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3096 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.1082 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -0.1899 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 1.0921 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -179.9896 estimate D2E/DX2 ! ! D5 D(1,2,5,7) -125.2257 estimate D2E/DX2 ! ! D6 D(1,2,5,8) -6.7722 estimate D2E/DX2 ! ! D7 D(1,2,5,9) 114.6688 estimate D2E/DX2 ! ! D8 D(6,2,5,7) 55.8156 estimate D2E/DX2 ! ! D9 D(6,2,5,8) 174.2691 estimate D2E/DX2 ! ! D10 D(6,2,5,9) -64.2899 estimate D2E/DX2 ! ! D11 D(2,5,9,10) 180.0 estimate D2E/DX2 ! ! D12 D(2,5,9,11) 58.2398 estimate D2E/DX2 ! ! D13 D(2,5,9,12) -58.9374 estimate D2E/DX2 ! ! D14 D(7,5,9,10) 58.9374 estimate D2E/DX2 ! ! D15 D(7,5,9,11) -62.8228 estimate D2E/DX2 ! ! D16 D(7,5,9,12) 180.0 estimate D2E/DX2 ! ! D17 D(8,5,9,10) -58.2398 estimate D2E/DX2 ! ! D18 D(8,5,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,5,9,12) 62.8228 estimate D2E/DX2 ! ! D20 D(5,9,10,13) -114.6688 estimate D2E/DX2 ! ! D21 D(5,9,10,14) 64.2899 estimate D2E/DX2 ! ! D22 D(11,9,10,13) 6.7722 estimate D2E/DX2 ! ! D23 D(11,9,10,14) -174.2691 estimate D2E/DX2 ! ! D24 D(12,9,10,13) 125.2257 estimate D2E/DX2 ! ! D25 D(12,9,10,14) -55.8156 estimate D2E/DX2 ! ! D26 D(9,10,13,15) 179.1082 estimate D2E/DX2 ! ! D27 D(9,10,13,16) -1.0921 estimate D2E/DX2 ! ! D28 D(14,10,13,15) 0.1899 estimate D2E/DX2 ! ! D29 D(14,10,13,16) 179.9896 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.327034 0.742392 1.685986 2 6 0 -1.028752 0.712115 1.472100 3 1 0 -2.785481 1.508451 2.281910 4 1 0 -2.986346 -0.000640 1.276018 5 6 0 -0.318157 -0.320157 0.631692 6 1 0 -0.399904 1.474476 1.900025 7 1 0 0.470645 -0.790432 1.210545 8 1 0 -1.014269 -1.095891 0.331043 9 6 0 0.318157 0.320157 -0.631692 10 6 0 1.028752 -0.712115 -1.472100 11 1 0 1.014269 1.095891 -0.331043 12 1 0 -0.470645 0.790432 -1.210545 13 6 0 2.327034 -0.742392 -1.685986 14 1 0 0.399904 -1.474476 -1.900025 15 1 0 2.785481 -1.508451 -2.281910 16 1 0 2.986346 0.000640 -1.276018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316131 0.000000 3 H 1.073380 2.091899 0.000000 4 H 1.074645 2.092521 1.824698 0.000000 5 C 2.505221 1.508912 3.486361 2.763418 0.000000 6 H 2.072580 1.076923 2.416189 3.042209 2.199104 7 H 3.225306 2.138750 4.127353 3.546667 1.085559 8 H 2.634105 2.138015 3.704817 2.445739 1.084770 9 C 3.542167 2.528584 4.419693 3.829100 1.552751 10 C 4.832225 3.863945 5.794124 4.917251 2.528584 11 H 3.918887 2.751825 4.629884 4.448589 2.169657 12 H 3.440695 2.741204 4.251030 3.624575 2.156501 13 C 5.935918 4.832225 6.851883 6.128268 3.542167 14 H 5.020973 4.265380 6.044263 4.870948 2.873614 15 H 6.851883 5.794124 7.808058 6.945958 4.419693 16 H 6.128268 4.917251 6.945958 6.495070 3.829100 6 7 8 9 10 6 H 0.000000 7 H 2.522508 0.000000 8 H 3.073424 1.752655 0.000000 9 C 2.873614 2.156501 2.169657 0.000000 10 C 4.265380 2.741204 2.751825 1.508912 0.000000 11 H 2.668497 2.496044 3.058959 1.084770 2.138015 12 H 3.185681 3.040861 2.496044 1.085559 2.138750 13 C 5.020973 3.440695 3.918887 2.505221 1.316131 14 H 4.876104 3.185681 2.668497 2.199104 1.076923 15 H 6.044263 4.251030 4.629884 3.486361 2.091899 16 H 4.870948 3.624575 4.448589 2.763418 2.092521 11 12 13 14 15 11 H 0.000000 12 H 1.752655 0.000000 13 C 2.634105 3.225306 0.000000 14 H 3.073424 2.522508 2.072580 0.000000 15 H 3.704817 4.127353 1.073380 2.416189 0.000000 16 H 2.445739 3.546667 1.074645 3.042209 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.327034 0.742392 1.685986 2 6 0 -1.028752 0.712115 1.472100 3 1 0 -2.785481 1.508451 2.281910 4 1 0 -2.986346 -0.000640 1.276018 5 6 0 -0.318157 -0.320157 0.631692 6 1 0 -0.399904 1.474476 1.900025 7 1 0 0.470645 -0.790432 1.210545 8 1 0 -1.014269 -1.095891 0.331043 9 6 0 0.318157 0.320157 -0.631692 10 6 0 1.028752 -0.712115 -1.472100 11 1 0 1.014269 1.095891 -0.331043 12 1 0 -0.470645 0.790432 -1.210545 13 6 0 2.327034 -0.742392 -1.685986 14 1 0 0.399904 -1.474476 -1.900025 15 1 0 2.785481 -1.508451 -2.281910 16 1 0 2.986346 0.000640 -1.276018 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053209 1.3639169 1.3466844 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0977086387 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759603. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609552094 A.U. after 13 cycles Convg = 0.2505D-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 -10.18230 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81017 -0.77125 -0.71180 -0.63158 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47883 -0.46004 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40158 -0.38038 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32613 -0.26174 -0.24779 Alpha virt. eigenvalues -- 0.02333 0.03337 0.11079 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15106 0.15611 0.16311 0.19169 0.19232 Alpha virt. eigenvalues -- 0.19683 0.20900 0.24102 0.29671 0.31577 Alpha virt. eigenvalues -- 0.37757 0.38180 0.48661 0.50988 0.53037 Alpha virt. eigenvalues -- 0.53215 0.54912 0.58120 0.60414 0.60608 Alpha virt. eigenvalues -- 0.65290 0.67155 0.68470 0.69643 0.70107 Alpha virt. eigenvalues -- 0.75212 0.76897 0.79560 0.84320 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88792 0.90952 0.91332 0.94481 Alpha virt. eigenvalues -- 0.94559 0.96767 0.97902 1.00198 1.11373 Alpha virt. eigenvalues -- 1.18441 1.19749 1.31240 1.32494 1.34805 Alpha virt. eigenvalues -- 1.37441 1.47135 1.49152 1.60034 1.61918 Alpha virt. eigenvalues -- 1.68260 1.71869 1.75977 1.84561 1.91066 Alpha virt. eigenvalues -- 1.92667 1.95285 2.00604 2.00715 2.02947 Alpha virt. eigenvalues -- 2.10832 2.14557 2.21392 2.25220 2.26409 Alpha virt. eigenvalues -- 2.37023 2.38052 2.43405 2.47895 2.51597 Alpha virt. eigenvalues -- 2.61165 2.64069 2.79178 2.80636 2.87305 Alpha virt. eigenvalues -- 2.94869 4.11925 4.14382 4.19010 4.33368 Alpha virt. eigenvalues -- 4.40023 4.51780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993788 0.696108 0.366702 0.370520 -0.032569 -0.049096 2 C 0.696108 4.758271 -0.024940 -0.035494 0.389204 0.368931 3 H 0.366702 -0.024940 0.570544 -0.045746 0.005339 -0.008986 4 H 0.370520 -0.035494 -0.045746 0.575946 -0.013614 0.006652 5 C -0.032569 0.389204 0.005339 -0.013614 5.051667 -0.057388 6 H -0.049096 0.368931 -0.008986 0.006652 -0.057388 0.610597 7 H 0.001488 -0.031326 -0.000224 0.000174 0.364681 -0.002378 8 H -0.007221 -0.037341 0.000047 0.007242 0.369325 0.005550 9 C -0.002431 -0.043166 -0.000113 0.000234 0.355122 -0.001888 10 C -0.000024 0.004245 0.000002 -0.000013 -0.043166 0.000007 11 H 0.000078 -0.002161 0.000005 0.000025 -0.038303 0.003952 12 H 0.002030 0.000362 -0.000066 0.000100 -0.043138 -0.000183 13 C -0.000002 -0.000024 0.000000 0.000000 -0.002431 0.000001 14 H 0.000001 0.000007 0.000000 0.000000 -0.001888 0.000006 15 H 0.000000 0.000002 0.000000 0.000000 -0.000113 0.000000 16 H 0.000000 -0.000013 0.000000 0.000000 0.000234 0.000000 7 8 9 10 11 12 1 C 0.001488 -0.007221 -0.002431 -0.000024 0.000078 0.002030 2 C -0.031326 -0.037341 -0.043166 0.004245 -0.002161 0.000362 3 H -0.000224 0.000047 -0.000113 0.000002 0.000005 -0.000066 4 H 0.000174 0.007242 0.000234 -0.000013 0.000025 0.000100 5 C 0.364681 0.369325 0.355122 -0.043166 -0.038303 -0.043138 6 H -0.002378 0.005550 -0.001888 0.000007 0.003952 -0.000183 7 H 0.592126 -0.035776 -0.043138 0.000362 -0.004714 0.006385 8 H -0.035776 0.594845 -0.038303 -0.002161 0.005537 -0.004714 9 C -0.043138 -0.038303 5.051667 0.389204 0.369325 0.364681 10 C 0.000362 -0.002161 0.389204 4.758271 -0.037341 -0.031326 11 H -0.004714 0.005537 0.369325 -0.037341 0.594845 -0.035776 12 H 0.006385 -0.004714 0.364681 -0.031326 -0.035776 0.592126 13 C 0.002030 0.000078 -0.032569 0.696108 -0.007221 0.001488 14 H -0.000183 0.003952 -0.057388 0.368931 0.005550 -0.002378 15 H -0.000066 0.000005 0.005339 -0.024940 0.000047 -0.000224 16 H 0.000100 0.000025 -0.013614 -0.035494 0.007242 0.000174 13 14 15 16 1 C -0.000002 0.000001 0.000000 0.000000 2 C -0.000024 0.000007 0.000002 -0.000013 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C -0.002431 -0.001888 -0.000113 0.000234 6 H 0.000001 0.000006 0.000000 0.000000 7 H 0.002030 -0.000183 -0.000066 0.000100 8 H 0.000078 0.003952 0.000005 0.000025 9 C -0.032569 -0.057388 0.005339 -0.013614 10 C 0.696108 0.368931 -0.024940 -0.035494 11 H -0.007221 0.005550 0.000047 0.007242 12 H 0.001488 -0.002378 -0.000224 0.000174 13 C 4.993788 -0.049096 0.366702 0.370520 14 H -0.049096 0.610597 -0.008986 0.006652 15 H 0.366702 -0.008986 0.570544 -0.045746 16 H 0.370520 0.006652 -0.045746 0.575946 Mulliken atomic charges: 1 1 C -0.339370 2 C -0.042666 3 H 0.137435 4 H 0.133973 5 C -0.302963 6 H 0.124224 7 H 0.150460 8 H 0.138908 9 C -0.302963 10 C -0.042666 11 H 0.138908 12 H 0.150460 13 C -0.339370 14 H 0.124224 15 H 0.137435 16 H 0.133973 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067962 2 C 0.081557 5 C -0.013595 9 C -0.013595 10 C 0.081557 13 C -0.067962 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.1604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0504 YY= -37.6494 ZZ= -39.6935 XY= 0.8306 XZ= 0.7010 YZ= 2.0099 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0807 YY= 0.4817 ZZ= -1.5624 XY= 0.8306 XZ= 0.7010 YZ= 2.0099 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= -578.8711 YYYY= -166.4154 ZZZZ= -504.7817 XXXY= 90.9604 XXXZ= 206.0121 YYYX= 90.9399 YYYZ= -78.9989 ZZZX= 233.0903 ZZZY= -72.9857 XXYY= -126.3666 XXZZ= -177.9606 YYZZ= -96.0976 XXYZ= -18.6230 YYXZ= 67.4650 ZZXY= 17.8739 N-N= 2.130977086387D+02 E-N=-9.683960783250D+02 KE= 2.325014175632D+02 Symmetry AG KE= 1.178149207225D+02 Symmetry AU KE= 1.146864968406D+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 -0.011352445 0.001429124 0.002752824 2 6 0.015297052 -0.011003179 -0.007907640 3 1 -0.004501458 0.007120695 0.005487474 4 1 -0.006102609 -0.006986495 -0.003754130 5 6 -0.001737247 0.015163866 -0.002772203 6 1 0.005723008 0.007514261 0.004046211 7 1 0.005942143 -0.004395927 0.004214689 8 1 -0.005105784 -0.006330261 -0.001581631 9 6 0.001737247 -0.015163866 0.002772203 10 6 -0.015297052 0.011003179 0.007907640 11 1 0.005105784 0.006330261 0.001581631 12 1 -0.005942143 0.004395927 -0.004214689 13 6 0.011352445 -0.001429124 -0.002752824 14 1 -0.005723008 -0.007514261 -0.004046211 15 1 0.004501458 -0.007120695 -0.005487474 16 1 0.006102609 0.006986495 0.003754130 ------------------------------------------------------------------- Cartesian Forces: Max 0.015297052 RMS 0.007201272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022432898 RMS 0.005338246 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00648 0.00648 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12676 0.12676 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27419 0.31460 0.31460 Eigenvalues --- 0.35331 0.35331 0.35424 0.35424 0.36369 Eigenvalues --- 0.36369 0.36649 0.36649 0.36806 0.36806 Eigenvalues --- 0.62905 0.62905 RFO step: Lambda=-4.27424402D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02387740 RMS(Int)= 0.00008855 Iteration 2 RMS(Cart)= 0.00009215 RMS(Int)= 0.00001724 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001724 ClnCor: largest displacement from symmetrization is 8.52D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48713 0.02243 0.00000 0.03542 0.03542 2.52255 R2 2.02839 0.01005 0.00000 0.02699 0.02699 2.05538 R3 2.03079 0.01001 0.00000 0.02700 0.02700 2.05779 R4 2.85143 -0.00054 0.00000 -0.00168 -0.00168 2.84975 R5 2.03509 0.01026 0.00000 0.02790 0.02790 2.06299 R6 2.05141 0.00847 0.00000 0.02368 0.02368 2.07509 R7 2.04992 0.00824 0.00000 0.02300 0.02300 2.07291 R8 2.93427 0.00011 0.00000 0.00041 0.00041 2.93468 R9 2.85143 -0.00054 0.00000 -0.00168 -0.00168 2.84975 R10 2.04992 0.00824 0.00000 0.02300 0.02300 2.07291 R11 2.05141 0.00847 0.00000 0.02368 0.02368 2.07509 R12 2.48713 0.02243 0.00000 0.03542 0.03542 2.52255 R13 2.03509 0.01026 0.00000 0.02790 0.02790 2.06299 R14 2.02839 0.01005 0.00000 0.02699 0.02699 2.05538 R15 2.03079 0.01001 0.00000 0.02700 0.02700 2.05779 A1 2.12699 0.00033 0.00000 0.00202 0.00202 2.12901 A2 2.12621 -0.00020 0.00000 -0.00122 -0.00122 2.12499 A3 2.02998 -0.00013 0.00000 -0.00081 -0.00081 2.02918 A4 2.17827 0.00165 0.00000 0.00735 0.00735 2.18562 A5 2.08880 -0.00114 0.00000 -0.00561 -0.00561 2.08320 A6 2.01597 -0.00051 0.00000 -0.00178 -0.00178 2.01418 A7 1.91938 -0.00055 0.00000 -0.00057 -0.00058 1.91880 A8 1.91918 -0.00119 0.00000 -0.00427 -0.00434 1.91485 A9 1.94340 0.00302 0.00000 0.01621 0.01618 1.95958 A10 1.87998 -0.00007 0.00000 -0.00963 -0.00964 1.87034 A11 1.89097 -0.00107 0.00000 -0.00500 -0.00502 1.88595 A12 1.90960 -0.00023 0.00000 0.00242 0.00240 1.91200 A13 1.94340 0.00302 0.00000 0.01621 0.01618 1.95958 A14 1.90960 -0.00023 0.00000 0.00242 0.00240 1.91200 A15 1.89097 -0.00107 0.00000 -0.00500 -0.00502 1.88595 A16 1.91918 -0.00119 0.00000 -0.00427 -0.00434 1.91485 A17 1.91938 -0.00055 0.00000 -0.00057 -0.00058 1.91880 A18 1.87998 -0.00007 0.00000 -0.00963 -0.00964 1.87034 A19 2.17827 0.00165 0.00000 0.00735 0.00735 2.18562 A20 2.01597 -0.00051 0.00000 -0.00178 -0.00178 2.01418 A21 2.08880 -0.00114 0.00000 -0.00561 -0.00561 2.08320 A22 2.12699 0.00033 0.00000 0.00202 0.00202 2.12901 A23 2.12621 -0.00020 0.00000 -0.00122 -0.00122 2.12499 A24 2.02998 -0.00013 0.00000 -0.00081 -0.00081 2.02918 D1 -3.12603 0.00009 0.00000 0.00301 0.00301 -3.12302 D2 -0.00331 0.00004 0.00000 0.00047 0.00047 -0.00284 D3 0.01906 0.00010 0.00000 0.00332 0.00332 0.02238 D4 -3.14141 0.00005 0.00000 0.00079 0.00079 -3.14062 D5 -2.18560 0.00056 0.00000 0.01603 0.01603 -2.16957 D6 -0.11820 -0.00059 0.00000 0.00127 0.00128 -0.11692 D7 2.00135 0.00031 0.00000 0.01220 0.01218 2.01353 D8 0.97417 0.00061 0.00000 0.01852 0.01852 0.99269 D9 3.04157 -0.00054 0.00000 0.00375 0.00377 3.04534 D10 -1.12207 0.00036 0.00000 0.01468 0.01467 -1.10740 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 1.01648 -0.00032 0.00000 -0.00691 -0.00695 1.00953 D13 -1.02865 0.00050 0.00000 0.00610 0.00607 -1.02258 D14 1.02865 -0.00050 0.00000 -0.00610 -0.00607 1.02258 D15 -1.09646 -0.00082 0.00000 -0.01301 -0.01302 -1.10948 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.01648 0.00032 0.00000 0.00691 0.00695 -1.00953 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.09646 0.00082 0.00000 0.01301 0.01302 1.10948 D20 -2.00135 -0.00031 0.00000 -0.01220 -0.01218 -2.01353 D21 1.12207 -0.00036 0.00000 -0.01468 -0.01467 1.10740 D22 0.11820 0.00059 0.00000 -0.00127 -0.00128 0.11692 D23 -3.04157 0.00054 0.00000 -0.00375 -0.00377 -3.04534 D24 2.18560 -0.00056 0.00000 -0.01603 -0.01603 2.16957 D25 -0.97417 -0.00061 0.00000 -0.01852 -0.01852 -0.99269 D26 3.12603 -0.00009 0.00000 -0.00301 -0.00301 3.12302 D27 -0.01906 -0.00010 0.00000 -0.00332 -0.00332 -0.02238 D28 0.00331 -0.00004 0.00000 -0.00047 -0.00047 0.00284 D29 3.14141 -0.00005 0.00000 -0.00079 -0.00079 3.14062 Item Value Threshold Converged? Maximum Force 0.022433 0.000450 NO RMS Force 0.005338 0.000300 NO Maximum Displacement 0.069577 0.001800 NO RMS Displacement 0.023843 0.001200 NO Predicted change in Energy=-2.164332D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.352094 0.746385 1.704143 2 6 0 -1.037238 0.714187 1.476094 3 1 0 -2.812895 1.523469 2.309793 4 1 0 -3.023165 -0.007760 1.295842 5 6 0 -0.325759 -0.312839 0.631616 6 1 0 -0.400382 1.489906 1.905574 7 1 0 0.465999 -0.796895 1.218652 8 1 0 -1.031046 -1.097211 0.330608 9 6 0 0.325759 0.312839 -0.631616 10 6 0 1.037238 -0.714187 -1.476094 11 1 0 1.031046 1.097211 -0.330608 12 1 0 -0.465999 0.796895 -1.218652 13 6 0 2.352094 -0.746385 -1.704143 14 1 0 0.400382 -1.489906 -1.905574 15 1 0 2.812895 -1.523469 -2.309793 16 1 0 3.023165 0.007760 -1.295842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334875 0.000000 3 H 1.087662 2.122015 0.000000 4 H 1.088935 2.120756 1.848505 0.000000 5 C 2.525531 1.508022 3.517691 2.794686 0.000000 6 H 2.098232 1.091685 2.446372 3.081195 2.208716 7 H 3.249471 2.146943 4.162430 3.578121 1.098090 8 H 2.651530 2.143208 3.736324 2.467208 1.096939 9 C 3.579752 2.541905 4.468630 3.877262 1.552966 10 C 4.871832 3.880608 5.844961 4.966843 2.541905 11 H 3.963449 2.772847 4.682873 4.505877 2.180605 12 H 3.478884 2.755868 4.299506 3.675493 2.162098 13 C 5.997846 4.871832 6.923946 6.199910 3.579752 14 H 5.060353 4.284910 6.097122 4.915942 2.889653 15 H 6.923946 5.844961 7.891382 7.025494 4.468630 16 H 6.199910 4.966843 7.025494 6.578386 3.877262 6 7 8 9 10 6 H 0.000000 7 H 2.540066 0.000000 8 H 3.093773 1.766339 0.000000 9 C 2.889653 2.162098 2.180605 0.000000 10 C 4.284910 2.755868 2.772847 1.508022 0.000000 11 H 2.683972 2.511399 3.083005 1.096939 2.143208 12 H 3.200836 3.057651 2.511399 1.098090 2.146943 13 C 5.060353 3.478884 3.963449 2.525531 1.334875 14 H 4.903606 3.200836 2.683972 2.208716 1.091685 15 H 6.097122 4.299506 4.682873 3.517691 2.122015 16 H 4.915942 3.675493 4.505877 2.794686 2.120756 11 12 13 14 15 11 H 0.000000 12 H 1.766339 0.000000 13 C 2.651530 3.249471 0.000000 14 H 3.093773 2.540066 2.098232 0.000000 15 H 3.736324 4.162430 1.087662 2.446372 0.000000 16 H 2.467208 3.578121 1.088935 3.081195 1.848505 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.352094 0.746385 1.704143 2 6 0 -1.037238 0.714187 1.476094 3 1 0 -2.812895 1.523469 2.309793 4 1 0 -3.023165 -0.007760 1.295842 5 6 0 -0.325759 -0.312839 0.631616 6 1 0 -0.400382 1.489906 1.905574 7 1 0 0.465999 -0.796895 1.218652 8 1 0 -1.031046 -1.097211 0.330608 9 6 0 0.325759 0.312839 -0.631616 10 6 0 1.037238 -0.714187 -1.476094 11 1 0 1.031046 1.097211 -0.330608 12 1 0 -0.465999 0.796895 -1.218652 13 6 0 2.352094 -0.746385 -1.704143 14 1 0 0.400382 -1.489906 -1.905574 15 1 0 2.812895 -1.523469 -2.309793 16 1 0 3.023165 0.007760 -1.295842 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8697249 1.3406304 1.3225202 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4139360324 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759603. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611619797 A.U. after 11 cycles Convg = 0.2946D-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 0.001081828 0.000358398 0.000198883 2 6 -0.000271201 -0.001750531 -0.001071418 3 1 0.000515005 -0.000322025 -0.000110662 4 1 0.000433777 0.000084150 -0.000072632 5 6 -0.000726474 0.003458693 -0.000639537 6 1 -0.000614496 0.000441354 0.000164644 7 1 0.000063807 -0.000683180 0.000437209 8 1 0.000008878 -0.000606930 -0.000043780 9 6 0.000726474 -0.003458693 0.000639537 10 6 0.000271201 0.001750531 0.001071418 11 1 -0.000008878 0.000606930 0.000043780 12 1 -0.000063807 0.000683180 -0.000437209 13 6 -0.001081828 -0.000358398 -0.000198883 14 1 0.000614496 -0.000441354 -0.000164644 15 1 -0.000515005 0.000322025 0.000110662 16 1 -0.000433777 -0.000084150 0.000072632 ------------------------------------------------------------------- Cartesian Forces: Max 0.003458693 RMS 0.000929540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001987104 RMS 0.000583635 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.07D-03 DEPred=-2.16D-03 R= 9.55D-01 SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.0454D-01 3.3775D-01 Trust test= 9.55D-01 RLast= 1.13D-01 DXMaxT set to 3.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01713 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04089 Eigenvalues --- 0.04090 0.05360 0.05417 0.09242 0.09252 Eigenvalues --- 0.12787 0.12805 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21836 0.21956 Eigenvalues --- 0.22001 0.22003 0.27327 0.30854 0.31460 Eigenvalues --- 0.34865 0.35331 0.35392 0.35424 0.36369 Eigenvalues --- 0.36371 0.36649 0.36699 0.36806 0.37722 Eigenvalues --- 0.62905 0.67136 RFO step: Lambda=-9.92853316D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01827. Iteration 1 RMS(Cart)= 0.00890233 RMS(Int)= 0.00003431 Iteration 2 RMS(Cart)= 0.00004705 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000277 ClnCor: largest displacement from symmetrization is 8.78D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52255 -0.00199 -0.00065 -0.00173 -0.00238 2.52017 R2 2.05538 -0.00051 -0.00049 -0.00032 -0.00082 2.05457 R3 2.05779 -0.00029 -0.00049 0.00025 -0.00024 2.05755 R4 2.84975 -0.00185 0.00003 -0.00585 -0.00582 2.84393 R5 2.06299 0.00002 -0.00051 0.00112 0.00061 2.06359 R6 2.07509 0.00058 -0.00043 0.00252 0.00209 2.07718 R7 2.07291 0.00044 -0.00042 0.00211 0.00169 2.07461 R8 2.93468 -0.00153 -0.00001 -0.00545 -0.00546 2.92922 R9 2.84975 -0.00185 0.00003 -0.00585 -0.00582 2.84393 R10 2.07291 0.00044 -0.00042 0.00211 0.00169 2.07461 R11 2.07509 0.00058 -0.00043 0.00252 0.00209 2.07718 R12 2.52255 -0.00199 -0.00065 -0.00173 -0.00238 2.52017 R13 2.06299 0.00002 -0.00051 0.00112 0.00061 2.06359 R14 2.05538 -0.00051 -0.00049 -0.00032 -0.00082 2.05457 R15 2.05779 -0.00029 -0.00049 0.00025 -0.00024 2.05755 A1 2.12901 -0.00019 -0.00004 -0.00111 -0.00115 2.12786 A2 2.12499 -0.00024 0.00002 -0.00154 -0.00152 2.12347 A3 2.02918 0.00044 0.00001 0.00264 0.00266 2.03184 A4 2.18562 0.00002 -0.00013 0.00037 0.00023 2.18586 A5 2.08320 -0.00078 0.00010 -0.00497 -0.00486 2.07833 A6 2.01418 0.00076 0.00003 0.00465 0.00468 2.01887 A7 1.91880 -0.00021 0.00001 -0.00111 -0.00110 1.91770 A8 1.91485 0.00004 0.00008 0.00129 0.00137 1.91621 A9 1.95958 0.00036 -0.00030 0.00337 0.00307 1.96265 A10 1.87034 -0.00024 0.00018 -0.00541 -0.00523 1.86511 A11 1.88595 0.00013 0.00009 0.00118 0.00127 1.88722 A12 1.91200 -0.00010 -0.00004 0.00025 0.00020 1.91220 A13 1.95958 0.00036 -0.00030 0.00337 0.00307 1.96265 A14 1.91200 -0.00010 -0.00004 0.00025 0.00020 1.91220 A15 1.88595 0.00013 0.00009 0.00118 0.00127 1.88722 A16 1.91485 0.00004 0.00008 0.00129 0.00137 1.91621 A17 1.91880 -0.00021 0.00001 -0.00111 -0.00110 1.91770 A18 1.87034 -0.00024 0.00018 -0.00541 -0.00523 1.86511 A19 2.18562 0.00002 -0.00013 0.00037 0.00023 2.18586 A20 2.01418 0.00076 0.00003 0.00465 0.00468 2.01887 A21 2.08320 -0.00078 0.00010 -0.00497 -0.00486 2.07833 A22 2.12901 -0.00019 -0.00004 -0.00111 -0.00115 2.12786 A23 2.12499 -0.00024 0.00002 -0.00154 -0.00152 2.12347 A24 2.02918 0.00044 0.00001 0.00264 0.00266 2.03184 D1 -3.12302 -0.00017 -0.00005 -0.00576 -0.00581 -3.12883 D2 -0.00284 -0.00010 -0.00001 -0.00240 -0.00241 -0.00525 D3 0.02238 -0.00008 -0.00006 -0.00313 -0.00319 0.01919 D4 -3.14062 -0.00001 -0.00001 0.00023 0.00021 -3.14041 D5 -2.16957 0.00035 -0.00029 0.02068 0.02039 -2.14918 D6 -0.11692 -0.00005 -0.00002 0.01420 0.01418 -0.10274 D7 2.01353 0.00010 -0.00022 0.01772 0.01750 2.03103 D8 0.99269 0.00030 -0.00034 0.01753 0.01719 1.00988 D9 3.04534 -0.00010 -0.00007 0.01106 0.01098 3.05632 D10 -1.10740 0.00004 -0.00027 0.01458 0.01431 -1.09310 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.00953 -0.00022 0.00013 -0.00410 -0.00398 1.00555 D13 -1.02258 0.00005 -0.00011 0.00154 0.00143 -1.02115 D14 1.02258 -0.00005 0.00011 -0.00154 -0.00143 1.02115 D15 -1.10948 -0.00027 0.00024 -0.00564 -0.00541 -1.11489 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.00953 0.00022 -0.00013 0.00410 0.00398 -1.00555 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.10948 0.00027 -0.00024 0.00564 0.00541 1.11489 D20 -2.01353 -0.00010 0.00022 -0.01772 -0.01750 -2.03103 D21 1.10740 -0.00004 0.00027 -0.01458 -0.01431 1.09310 D22 0.11692 0.00005 0.00002 -0.01420 -0.01418 0.10274 D23 -3.04534 0.00010 0.00007 -0.01106 -0.01098 -3.05632 D24 2.16957 -0.00035 0.00029 -0.02068 -0.02039 2.14918 D25 -0.99269 -0.00030 0.00034 -0.01753 -0.01719 -1.00988 D26 3.12302 0.00017 0.00005 0.00576 0.00581 3.12883 D27 -0.02238 0.00008 0.00006 0.00313 0.00319 -0.01919 D28 0.00284 0.00010 0.00001 0.00240 0.00241 0.00525 D29 3.14062 0.00001 0.00001 -0.00023 -0.00021 3.14041 Item Value Threshold Converged? Maximum Force 0.001987 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.024107 0.001800 NO RMS Displacement 0.008903 0.001200 NO Predicted change in Energy=-5.125728D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.351958 0.744948 1.706761 2 6 0 -1.039778 0.716608 1.470294 3 1 0 -2.809694 1.520768 2.315570 4 1 0 -3.021838 -0.013032 1.303984 5 6 0 -0.331111 -0.310007 0.628448 6 1 0 -0.406725 1.497801 1.896275 7 1 0 0.453242 -0.802121 1.220769 8 1 0 -1.037968 -1.092608 0.323280 9 6 0 0.331111 0.310007 -0.628448 10 6 0 1.039778 -0.716608 -1.470294 11 1 0 1.037968 1.092608 -0.323280 12 1 0 -0.453242 0.802121 -1.220769 13 6 0 2.351958 -0.744948 -1.706761 14 1 0 0.406725 -1.497801 -1.896275 15 1 0 2.809694 -1.520768 -2.315570 16 1 0 3.021838 0.013032 -1.303984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333617 0.000000 3 H 1.087229 2.119851 0.000000 4 H 1.088808 2.118631 1.849555 0.000000 5 C 2.521807 1.504942 3.513046 2.790082 0.000000 6 H 2.094429 1.092007 2.439384 3.077701 2.209361 7 H 3.240178 2.144273 4.152247 3.564515 1.099194 8 H 2.649000 2.142173 3.733359 2.462317 1.097834 9 C 3.583466 2.539562 4.471894 3.883415 1.550078 10 C 4.871724 3.876302 5.844403 4.968739 2.539562 11 H 3.966551 2.770435 4.685227 4.511370 2.178874 12 H 3.489816 2.755568 4.309874 3.692768 2.161330 13 C 5.999895 4.871724 6.924974 6.203061 3.583466 14 H 5.061830 4.281327 6.098914 4.919476 2.886084 15 H 6.924974 5.844403 7.891509 7.027176 4.471894 16 H 6.203061 4.968739 7.027176 6.582416 3.883415 6 7 8 9 10 6 H 0.000000 7 H 2.546663 0.000000 8 H 3.095643 1.764533 0.000000 9 C 2.886084 2.161330 2.178874 0.000000 10 C 4.281327 2.755568 2.770435 1.504942 0.000000 11 H 2.679131 2.513163 3.082648 1.097834 2.142173 12 H 3.194072 3.058824 2.513163 1.099194 2.144273 13 C 5.061830 3.489816 3.966551 2.521807 1.333617 14 H 4.900895 3.194072 2.679131 2.209361 1.092007 15 H 6.098914 4.309874 4.685227 3.513046 2.119851 16 H 4.919476 3.692768 4.511370 2.790082 2.118631 11 12 13 14 15 11 H 0.000000 12 H 1.764533 0.000000 13 C 2.649000 3.240178 0.000000 14 H 3.095643 2.546663 2.094429 0.000000 15 H 3.733359 4.152247 1.087229 2.439384 0.000000 16 H 2.462317 3.564515 1.088808 3.077701 1.849555 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.351958 0.744948 1.706761 2 6 0 -1.039778 0.716608 1.470294 3 1 0 -2.809694 1.520768 2.315570 4 1 0 -3.021838 -0.013032 1.303984 5 6 0 -0.331111 -0.310007 0.628448 6 1 0 -0.406725 1.497801 1.896275 7 1 0 0.453242 -0.802121 1.220769 8 1 0 -1.037968 -1.092608 0.323280 9 6 0 0.331111 0.310007 -0.628448 10 6 0 1.039778 -0.716608 -1.470294 11 1 0 1.037968 1.092608 -0.323280 12 1 0 -0.453242 0.802121 -1.220769 13 6 0 2.351958 -0.744948 -1.706761 14 1 0 0.406725 -1.497801 -1.896275 15 1 0 2.809694 -1.520768 -2.315570 16 1 0 3.021838 0.013032 -1.303984 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0120389 1.3408322 1.3219665 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5651417828 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759603. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611687541 A.U. after 9 cycles Convg = 0.8362D-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 -0.000115649 0.000037742 0.000279891 2 6 0.000092888 -0.000407126 -0.000177315 3 1 0.000175811 -0.000159897 -0.000097344 4 1 0.000151134 0.000150711 0.000003056 5 6 -0.000080627 0.001058358 -0.000337774 6 1 -0.000224701 0.000061570 -0.000107199 7 1 -0.000073796 -0.000239847 0.000088146 8 1 0.000058940 -0.000062402 0.000063741 9 6 0.000080627 -0.001058358 0.000337774 10 6 -0.000092888 0.000407126 0.000177315 11 1 -0.000058940 0.000062402 -0.000063741 12 1 0.000073796 0.000239847 -0.000088146 13 6 0.000115649 -0.000037742 -0.000279891 14 1 0.000224701 -0.000061570 0.000107199 15 1 -0.000175811 0.000159897 0.000097344 16 1 -0.000151134 -0.000150711 -0.000003056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001058358 RMS 0.000273796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000400270 RMS 0.000141626 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.77D-05 DEPred=-5.13D-05 R= 1.32D+00 SS= 1.41D+00 RLast= 6.00D-02 DXNew= 5.6803D-01 1.8007D-01 Trust test= 1.32D+00 RLast= 6.00D-02 DXMaxT set to 3.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00475 0.00648 0.01703 0.01706 Eigenvalues --- 0.03145 0.03198 0.03198 0.03219 0.04059 Eigenvalues --- 0.04060 0.04986 0.05405 0.09179 0.09290 Eigenvalues --- 0.12813 0.12885 0.15555 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16034 0.21286 0.21947 Eigenvalues --- 0.22000 0.22027 0.27186 0.31460 0.31814 Eigenvalues --- 0.35053 0.35331 0.35424 0.35472 0.36369 Eigenvalues --- 0.36433 0.36649 0.36714 0.36806 0.37335 Eigenvalues --- 0.62905 0.68131 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.67873556D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50346 -0.50346 Iteration 1 RMS(Cart)= 0.01125919 RMS(Int)= 0.00004501 Iteration 2 RMS(Cart)= 0.00006360 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 ClnCor: largest displacement from symmetrization is 4.59D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52017 -0.00017 -0.00120 0.00086 -0.00034 2.51983 R2 2.05457 -0.00024 -0.00041 -0.00040 -0.00082 2.05375 R3 2.05755 -0.00019 -0.00012 -0.00041 -0.00053 2.05702 R4 2.84393 -0.00031 -0.00293 0.00055 -0.00238 2.84155 R5 2.06359 -0.00013 0.00031 -0.00045 -0.00014 2.06345 R6 2.07718 0.00010 0.00105 -0.00005 0.00100 2.07818 R7 2.07461 -0.00001 0.00085 -0.00038 0.00047 2.07508 R8 2.92922 -0.00040 -0.00275 -0.00025 -0.00300 2.92623 R9 2.84393 -0.00031 -0.00293 0.00055 -0.00238 2.84155 R10 2.07461 -0.00001 0.00085 -0.00038 0.00047 2.07508 R11 2.07718 0.00010 0.00105 -0.00005 0.00100 2.07818 R12 2.52017 -0.00017 -0.00120 0.00086 -0.00034 2.51983 R13 2.06359 -0.00013 0.00031 -0.00045 -0.00014 2.06345 R14 2.05457 -0.00024 -0.00041 -0.00040 -0.00082 2.05375 R15 2.05755 -0.00019 -0.00012 -0.00041 -0.00053 2.05702 A1 2.12786 -0.00007 -0.00058 -0.00019 -0.00077 2.12709 A2 2.12347 -0.00002 -0.00077 0.00038 -0.00039 2.12308 A3 2.03184 0.00008 0.00134 -0.00018 0.00116 2.03300 A4 2.18586 0.00016 0.00012 0.00109 0.00121 2.18706 A5 2.07833 -0.00025 -0.00245 -0.00043 -0.00288 2.07546 A6 2.01887 0.00009 0.00236 -0.00066 0.00170 2.02056 A7 1.91770 -0.00010 -0.00056 -0.00007 -0.00063 1.91706 A8 1.91621 -0.00011 0.00069 -0.00107 -0.00039 1.91583 A9 1.96265 0.00033 0.00155 0.00211 0.00365 1.96630 A10 1.86511 -0.00007 -0.00263 -0.00136 -0.00399 1.86112 A11 1.88722 -0.00004 0.00064 -0.00019 0.00045 1.88768 A12 1.91220 -0.00003 0.00010 0.00042 0.00052 1.91272 A13 1.96265 0.00033 0.00155 0.00211 0.00365 1.96630 A14 1.91220 -0.00003 0.00010 0.00042 0.00052 1.91272 A15 1.88722 -0.00004 0.00064 -0.00019 0.00045 1.88768 A16 1.91621 -0.00011 0.00069 -0.00107 -0.00039 1.91583 A17 1.91770 -0.00010 -0.00056 -0.00007 -0.00063 1.91706 A18 1.86511 -0.00007 -0.00263 -0.00136 -0.00399 1.86112 A19 2.18586 0.00016 0.00012 0.00109 0.00121 2.18706 A20 2.01887 0.00009 0.00236 -0.00066 0.00170 2.02056 A21 2.07833 -0.00025 -0.00245 -0.00043 -0.00288 2.07546 A22 2.12786 -0.00007 -0.00058 -0.00019 -0.00077 2.12709 A23 2.12347 -0.00002 -0.00077 0.00038 -0.00039 2.12308 A24 2.03184 0.00008 0.00134 -0.00018 0.00116 2.03300 D1 -3.12883 -0.00004 -0.00293 0.00001 -0.00291 -3.13175 D2 -0.00525 -0.00002 -0.00121 0.00029 -0.00092 -0.00618 D3 0.01919 -0.00007 -0.00161 -0.00235 -0.00395 0.01524 D4 -3.14041 -0.00005 0.00011 -0.00207 -0.00196 3.14081 D5 -2.14918 0.00019 0.01026 0.01347 0.02374 -2.12545 D6 -0.10274 -0.00002 0.00714 0.01114 0.01828 -0.08446 D7 2.03103 0.00009 0.00881 0.01236 0.02118 2.05221 D8 1.00988 0.00017 0.00865 0.01319 0.02184 1.03172 D9 3.05632 -0.00004 0.00553 0.01086 0.01639 3.07271 D10 -1.09310 0.00007 0.00720 0.01208 0.01928 -1.07381 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 1.00555 -0.00006 -0.00200 -0.00037 -0.00238 1.00318 D13 -1.02115 0.00006 0.00072 0.00112 0.00185 -1.01930 D14 1.02115 -0.00006 -0.00072 -0.00112 -0.00185 1.01930 D15 -1.11489 -0.00011 -0.00272 -0.00150 -0.00423 -1.11912 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.00555 0.00006 0.00200 0.00037 0.00238 -1.00318 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.11489 0.00011 0.00272 0.00150 0.00423 1.11912 D20 -2.03103 -0.00009 -0.00881 -0.01236 -0.02118 -2.05221 D21 1.09310 -0.00007 -0.00720 -0.01208 -0.01928 1.07381 D22 0.10274 0.00002 -0.00714 -0.01114 -0.01828 0.08446 D23 -3.05632 0.00004 -0.00553 -0.01086 -0.01639 -3.07271 D24 2.14918 -0.00019 -0.01026 -0.01347 -0.02374 2.12545 D25 -1.00988 -0.00017 -0.00865 -0.01319 -0.02184 -1.03172 D26 3.12883 0.00004 0.00293 -0.00001 0.00291 3.13175 D27 -0.01919 0.00007 0.00161 0.00235 0.00395 -0.01524 D28 0.00525 0.00002 0.00121 -0.00029 0.00092 0.00618 D29 3.14041 0.00005 -0.00011 0.00207 0.00196 -3.14081 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.028758 0.001800 NO RMS Displacement 0.011252 0.001200 NO Predicted change in Energy=-1.629365D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355027 0.743239 1.713101 2 6 0 -1.044971 0.719440 1.465622 3 1 0 -2.809832 1.519303 2.323024 4 1 0 -3.024825 -0.018294 1.317715 5 6 0 -0.337763 -0.307476 0.625165 6 1 0 -0.414227 1.506404 1.884153 7 1 0 0.438024 -0.808448 1.222306 8 1 0 -1.047282 -1.086005 0.314905 9 6 0 0.337763 0.307476 -0.625165 10 6 0 1.044971 -0.719440 -1.465622 11 1 0 1.047282 1.086005 -0.314905 12 1 0 -0.438024 0.808448 -1.222306 13 6 0 2.355027 -0.743239 -1.713101 14 1 0 0.414227 -1.506404 -1.884153 15 1 0 2.809832 -1.519303 -2.323024 16 1 0 3.024825 0.018294 -1.317715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333438 0.000000 3 H 1.086798 2.118881 0.000000 4 H 1.088527 2.118006 1.849614 0.000000 5 C 2.521300 1.503684 3.511548 2.789902 0.000000 6 H 2.092459 1.091933 2.435508 3.075838 2.209311 7 H 3.232606 2.143109 4.144704 3.553135 1.099726 8 H 2.647882 2.140977 3.731856 2.460958 1.098083 9 C 3.592839 2.540287 4.479699 3.897167 1.548492 10 C 4.878902 3.876909 5.850240 4.980142 2.540287 11 H 3.975676 2.771672 4.692947 4.524045 2.178043 12 H 3.506532 2.757039 4.324368 3.718434 2.160669 13 C 6.011079 4.878902 6.934347 6.217250 3.592839 14 H 5.066546 4.278391 6.103261 4.928845 2.880902 15 H 6.934347 5.850240 7.899336 7.039264 4.479699 16 H 6.217250 4.980142 7.039264 6.598871 3.897167 6 7 8 9 10 6 H 0.000000 7 H 2.553999 0.000000 8 H 3.095784 1.762540 0.000000 9 C 2.880902 2.160669 2.178043 0.000000 10 C 4.278391 2.757039 2.771672 1.503684 0.000000 11 H 2.673687 2.514591 3.082448 1.098083 2.140977 12 H 3.183991 3.059076 2.514591 1.099726 2.143109 13 C 5.066546 3.506532 3.975676 2.521300 1.333438 14 H 4.895250 3.183991 2.673687 2.209311 1.091933 15 H 6.103261 4.324368 4.692947 3.511548 2.118881 16 H 4.928845 3.718434 4.524045 2.789902 2.118006 11 12 13 14 15 11 H 0.000000 12 H 1.762540 0.000000 13 C 2.647882 3.232606 0.000000 14 H 3.095784 2.553999 2.092459 0.000000 15 H 3.731856 4.144704 1.086798 2.435508 0.000000 16 H 2.460958 3.553135 1.088527 3.075838 1.849614 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355027 0.743239 1.713101 2 6 0 -1.044971 0.719440 1.465622 3 1 0 -2.809832 1.519303 2.323024 4 1 0 -3.024825 -0.018294 1.317715 5 6 0 -0.337763 -0.307476 0.625165 6 1 0 -0.414227 1.506404 1.884153 7 1 0 0.438024 -0.808448 1.222306 8 1 0 -1.047282 -1.086005 0.314905 9 6 0 0.337763 0.307476 -0.625165 10 6 0 1.044971 -0.719440 -1.465622 11 1 0 1.047282 1.086005 -0.314905 12 1 0 -0.438024 0.808448 -1.222306 13 6 0 2.355027 -0.743239 -1.713101 14 1 0 0.414227 -1.506404 -1.884153 15 1 0 2.809832 -1.519303 -2.323024 16 1 0 3.024825 0.018294 -1.317715 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1750862 1.3373703 1.3176935 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5450064494 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759603. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611706478 A.U. after 9 cycles Convg = 0.4018D-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 -0.000085670 -0.000136004 0.000008322 2 6 -0.000035874 0.000313597 0.000117721 3 1 -0.000015960 0.000001471 0.000037362 4 1 -0.000038281 0.000034996 0.000015261 5 6 0.000186876 -0.000385972 -0.000124439 6 1 0.000058357 -0.000033254 -0.000094040 7 1 -0.000058245 0.000049587 0.000013427 8 1 -0.000002399 0.000097022 -0.000007020 9 6 -0.000186876 0.000385972 0.000124439 10 6 0.000035874 -0.000313597 -0.000117721 11 1 0.000002399 -0.000097022 0.000007020 12 1 0.000058245 -0.000049587 -0.000013427 13 6 0.000085670 0.000136004 -0.000008322 14 1 -0.000058357 0.000033254 0.000094040 15 1 0.000015960 -0.000001471 -0.000037362 16 1 0.000038281 -0.000034996 -0.000015261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385972 RMS 0.000124533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000220372 RMS 0.000060698 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.89D-05 DEPred=-1.63D-05 R= 1.16D+00 SS= 1.41D+00 RLast= 7.18D-02 DXNew= 5.6803D-01 2.1536D-01 Trust test= 1.16D+00 RLast= 7.18D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00332 0.00648 0.01692 0.01703 Eigenvalues --- 0.03124 0.03198 0.03198 0.03221 0.04029 Eigenvalues --- 0.04032 0.05394 0.05402 0.09191 0.09332 Eigenvalues --- 0.12840 0.12913 0.15934 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16831 0.21773 0.21943 Eigenvalues --- 0.22000 0.22035 0.27197 0.31460 0.33594 Eigenvalues --- 0.35271 0.35331 0.35424 0.35728 0.36369 Eigenvalues --- 0.36507 0.36649 0.36748 0.36806 0.37471 Eigenvalues --- 0.62905 0.69471 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.27531337D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33858 -0.45485 0.11628 Iteration 1 RMS(Cart)= 0.00554132 RMS(Int)= 0.00001026 Iteration 2 RMS(Cart)= 0.00001518 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 ClnCor: largest displacement from symmetrization is 2.23D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51983 0.00015 0.00016 -0.00004 0.00013 2.51996 R2 2.05375 0.00003 -0.00018 0.00017 -0.00001 2.05374 R3 2.05702 0.00000 -0.00015 0.00011 -0.00005 2.05697 R4 2.84155 0.00022 -0.00013 0.00037 0.00024 2.84179 R5 2.06345 -0.00003 -0.00012 0.00008 -0.00004 2.06342 R6 2.07818 -0.00006 0.00010 -0.00003 0.00006 2.07824 R7 2.07508 -0.00006 -0.00004 0.00001 -0.00003 2.07504 R8 2.92623 -0.00001 -0.00038 -0.00035 -0.00073 2.92549 R9 2.84155 0.00022 -0.00013 0.00037 0.00024 2.84179 R10 2.07508 -0.00006 -0.00004 0.00001 -0.00003 2.07504 R11 2.07818 -0.00006 0.00010 -0.00003 0.00006 2.07824 R12 2.51983 0.00015 0.00016 -0.00004 0.00013 2.51996 R13 2.06345 -0.00003 -0.00012 0.00008 -0.00004 2.06342 R14 2.05375 0.00003 -0.00018 0.00017 -0.00001 2.05374 R15 2.05702 0.00000 -0.00015 0.00011 -0.00005 2.05697 A1 2.12709 -0.00002 -0.00013 -0.00017 -0.00030 2.12680 A2 2.12308 0.00006 0.00005 0.00030 0.00035 2.12343 A3 2.03300 -0.00004 0.00008 -0.00013 -0.00005 2.03295 A4 2.18706 -0.00001 0.00038 -0.00029 0.00009 2.18715 A5 2.07546 0.00011 -0.00041 0.00064 0.00023 2.07568 A6 2.02056 -0.00010 0.00003 -0.00032 -0.00029 2.02027 A7 1.91706 -0.00002 -0.00009 -0.00045 -0.00053 1.91653 A8 1.91583 -0.00001 -0.00029 0.00009 -0.00020 1.91563 A9 1.96630 -0.00004 0.00088 -0.00072 0.00016 1.96646 A10 1.86112 0.00002 -0.00074 0.00065 -0.00010 1.86102 A11 1.88768 0.00003 0.00001 0.00040 0.00040 1.88808 A12 1.91272 0.00002 0.00015 0.00011 0.00026 1.91298 A13 1.96630 -0.00004 0.00088 -0.00072 0.00016 1.96646 A14 1.91272 0.00002 0.00015 0.00011 0.00026 1.91298 A15 1.88768 0.00003 0.00001 0.00040 0.00040 1.88808 A16 1.91583 -0.00001 -0.00029 0.00009 -0.00020 1.91563 A17 1.91706 -0.00002 -0.00009 -0.00045 -0.00053 1.91653 A18 1.86112 0.00002 -0.00074 0.00065 -0.00010 1.86102 A19 2.18706 -0.00001 0.00038 -0.00029 0.00009 2.18715 A20 2.02056 -0.00010 0.00003 -0.00032 -0.00029 2.02027 A21 2.07546 0.00011 -0.00041 0.00064 0.00023 2.07568 A22 2.12709 -0.00002 -0.00013 -0.00017 -0.00030 2.12680 A23 2.12308 0.00006 0.00005 0.00030 0.00035 2.12343 A24 2.03300 -0.00004 0.00008 -0.00013 -0.00005 2.03295 D1 -3.13175 -0.00003 -0.00031 -0.00219 -0.00251 -3.13425 D2 -0.00618 -0.00001 -0.00003 -0.00031 -0.00034 -0.00652 D3 0.01524 -0.00003 -0.00097 -0.00111 -0.00208 0.01316 D4 3.14081 0.00000 -0.00069 0.00077 0.00008 3.14090 D5 -2.12545 0.00004 0.00567 0.00550 0.01117 -2.11428 D6 -0.08446 0.00005 0.00454 0.00608 0.01062 -0.07384 D7 2.05221 0.00004 0.00513 0.00579 0.01092 2.06313 D8 1.03172 0.00002 0.00540 0.00367 0.00906 1.04078 D9 3.07271 0.00003 0.00427 0.00424 0.00851 3.08122 D10 -1.07381 0.00002 0.00487 0.00395 0.00882 -1.06499 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.00318 0.00002 -0.00034 0.00030 -0.00004 1.00313 D13 -1.01930 -0.00003 0.00046 -0.00075 -0.00029 -1.01959 D14 1.01930 0.00003 -0.00046 0.00075 0.00029 1.01959 D15 -1.11912 0.00005 -0.00080 0.00105 0.00025 -1.11887 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.00318 -0.00002 0.00034 -0.00030 0.00004 -1.00313 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 1.11912 -0.00005 0.00080 -0.00105 -0.00025 1.11887 D20 -2.05221 -0.00004 -0.00513 -0.00579 -0.01092 -2.06313 D21 1.07381 -0.00002 -0.00487 -0.00395 -0.00882 1.06499 D22 0.08446 -0.00005 -0.00454 -0.00608 -0.01062 0.07384 D23 -3.07271 -0.00003 -0.00427 -0.00424 -0.00851 -3.08122 D24 2.12545 -0.00004 -0.00567 -0.00550 -0.01117 2.11428 D25 -1.03172 -0.00002 -0.00540 -0.00367 -0.00906 -1.04078 D26 3.13175 0.00003 0.00031 0.00219 0.00251 3.13425 D27 -0.01524 0.00003 0.00097 0.00111 0.00208 -0.01316 D28 0.00618 0.00001 0.00003 0.00031 0.00034 0.00652 D29 -3.14081 0.00000 0.00069 -0.00077 -0.00008 -3.14090 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.013381 0.001800 NO RMS Displacement 0.005540 0.001200 NO Predicted change in Energy=-2.137194D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.356643 0.742471 1.715867 2 6 0 -1.047499 0.721224 1.463030 3 1 0 -2.810359 1.518474 2.326669 4 1 0 -3.026595 -0.021088 1.324739 5 6 0 -0.340852 -0.307002 0.623480 6 1 0 -0.416641 1.510189 1.877548 7 1 0 0.430943 -0.811251 1.223094 8 1 0 -1.052011 -1.082771 0.310137 9 6 0 0.340852 0.307002 -0.623480 10 6 0 1.047499 -0.721224 -1.463030 11 1 0 1.052011 1.082771 -0.310137 12 1 0 -0.430943 0.811251 -1.223094 13 6 0 2.356643 -0.742471 -1.715867 14 1 0 0.416641 -1.510189 -1.877548 15 1 0 2.810359 -1.518474 -2.326669 16 1 0 3.026595 0.021088 -1.324739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333506 0.000000 3 H 1.086792 2.118763 0.000000 4 H 1.088503 2.118248 1.849560 0.000000 5 C 2.521531 1.503810 3.511650 2.790471 0.000000 6 H 2.092640 1.091913 2.435501 3.076080 2.209212 7 H 3.229166 2.142857 4.141441 3.548134 1.099759 8 H 2.647575 2.140930 3.731577 2.460807 1.098066 9 C 3.597034 2.540200 4.483433 3.904215 1.548105 10 C 4.882210 3.877048 5.853301 4.985988 2.540200 11 H 3.979876 2.771782 4.696859 4.530601 2.177883 12 H 3.514334 2.757446 4.331582 3.731172 2.160657 13 C 6.016387 4.882210 6.939155 6.224542 3.597034 14 H 5.067368 4.275789 6.104242 4.932336 2.876907 15 H 6.939155 5.853301 7.903738 7.045919 4.483433 16 H 6.224542 4.985988 7.045919 6.607769 3.904215 6 7 8 9 10 6 H 0.000000 7 H 2.556520 0.000000 8 H 3.095791 1.762489 0.000000 9 C 2.876907 2.160657 2.177883 0.000000 10 C 4.275789 2.757446 2.771782 1.503810 0.000000 11 H 2.669380 2.514725 3.082405 1.098066 2.140930 12 H 3.178475 3.059280 2.514725 1.099759 2.142857 13 C 5.067368 3.514334 3.979876 2.521531 1.333506 14 H 4.890583 3.178475 2.669380 2.209212 1.091913 15 H 6.104242 4.331582 4.696859 3.511650 2.118763 16 H 4.932336 3.731172 4.530601 2.790471 2.118248 11 12 13 14 15 11 H 0.000000 12 H 1.762489 0.000000 13 C 2.647575 3.229166 0.000000 14 H 3.095791 2.556520 2.092640 0.000000 15 H 3.731577 4.141441 1.086792 2.435501 0.000000 16 H 2.460807 3.548134 1.088503 3.076080 1.849560 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.356643 0.742471 1.715867 2 6 0 -1.047499 0.721224 1.463030 3 1 0 -2.810359 1.518474 2.326669 4 1 0 -3.026595 -0.021088 1.324739 5 6 0 -0.340852 -0.307002 0.623480 6 1 0 -0.416641 1.510189 1.877548 7 1 0 0.430943 -0.811251 1.223094 8 1 0 -1.052011 -1.082771 0.310137 9 6 0 0.340852 0.307002 -0.623480 10 6 0 1.047499 -0.721224 -1.463030 11 1 0 1.052011 1.082771 -0.310137 12 1 0 -0.430943 0.811251 -1.223094 13 6 0 2.356643 -0.742471 -1.715867 14 1 0 0.416641 -1.510189 -1.877548 15 1 0 2.810359 -1.518474 -2.326669 16 1 0 3.026595 0.021088 -1.324739 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2421844 1.3357888 1.3156701 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5141804881 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759603. SCF Done: E(RB3LYP) = -234.611709633 A.U. after 8 cycles Convg = 0.4432D-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 0.000017527 -0.000074070 0.000008248 2 6 -0.000094668 0.000171759 0.000149456 3 1 -0.000035961 0.000025078 0.000008292 4 1 -0.000021064 0.000016933 0.000004708 5 6 0.000092623 -0.000289285 -0.000044072 6 1 0.000044147 -0.000019888 -0.000060680 7 1 -0.000026532 0.000054177 -0.000004443 8 1 0.000000120 0.000068960 -0.000000761 9 6 -0.000092623 0.000289285 0.000044072 10 6 0.000094668 -0.000171759 -0.000149456 11 1 -0.000000120 -0.000068960 0.000000761 12 1 0.000026532 -0.000054177 0.000004443 13 6 -0.000017527 0.000074070 -0.000008248 14 1 -0.000044147 0.000019888 0.000060680 15 1 0.000035961 -0.000025078 -0.000008292 16 1 0.000021064 -0.000016933 -0.000004708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289285 RMS 0.000086133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000180245 RMS 0.000041901 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.15D-06 DEPred=-2.14D-06 R= 1.48D+00 SS= 1.41D+00 RLast= 3.47D-02 DXNew= 5.6803D-01 1.0404D-01 Trust test= 1.48D+00 RLast= 3.47D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00240 0.00648 0.01704 0.01750 Eigenvalues --- 0.03138 0.03198 0.03198 0.03298 0.04028 Eigenvalues --- 0.04029 0.05293 0.05392 0.09183 0.09335 Eigenvalues --- 0.12842 0.12909 0.15946 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16095 0.21741 0.21943 Eigenvalues --- 0.22000 0.22060 0.27510 0.31460 0.32239 Eigenvalues --- 0.35091 0.35331 0.35424 0.35443 0.36369 Eigenvalues --- 0.36418 0.36649 0.36706 0.36806 0.37757 Eigenvalues --- 0.62905 0.68451 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.67735900D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46244 -0.41157 -0.14869 0.09783 Iteration 1 RMS(Cart)= 0.00261382 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 ClnCor: largest displacement from symmetrization is 2.01D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51996 0.00005 0.00027 -0.00025 0.00002 2.51998 R2 2.05374 0.00004 0.00003 0.00007 0.00011 2.05385 R3 2.05697 0.00000 -0.00002 0.00001 -0.00001 2.05696 R4 2.84179 0.00018 0.00056 0.00013 0.00069 2.84248 R5 2.06342 -0.00001 -0.00008 0.00003 -0.00006 2.06336 R6 2.07824 -0.00005 -0.00012 -0.00001 -0.00013 2.07811 R7 2.07504 -0.00005 -0.00016 0.00000 -0.00015 2.07489 R8 2.92549 0.00008 0.00004 0.00007 0.00011 2.92560 R9 2.84179 0.00018 0.00056 0.00013 0.00069 2.84248 R10 2.07504 -0.00005 -0.00016 0.00000 -0.00015 2.07489 R11 2.07824 -0.00005 -0.00012 -0.00001 -0.00013 2.07811 R12 2.51996 0.00005 0.00027 -0.00025 0.00002 2.51998 R13 2.06342 -0.00001 -0.00008 0.00003 -0.00006 2.06336 R14 2.05374 0.00004 0.00003 0.00007 0.00011 2.05385 R15 2.05697 0.00000 -0.00002 0.00001 -0.00001 2.05696 A1 2.12680 0.00002 -0.00006 0.00012 0.00006 2.12686 A2 2.12343 0.00002 0.00029 -0.00011 0.00018 2.12361 A3 2.03295 -0.00003 -0.00022 -0.00001 -0.00023 2.03271 A4 2.18715 0.00000 0.00008 -0.00010 -0.00002 2.18714 A5 2.07568 0.00007 0.00043 0.00012 0.00055 2.07624 A6 2.02027 -0.00007 -0.00051 -0.00003 -0.00054 2.01973 A7 1.91653 -0.00001 -0.00017 -0.00023 -0.00040 1.91613 A8 1.91563 -0.00001 -0.00025 0.00004 -0.00020 1.91543 A9 1.96646 -0.00001 -0.00004 -0.00008 -0.00012 1.96633 A10 1.86102 0.00002 0.00026 0.00023 0.00049 1.86151 A11 1.88808 0.00000 0.00009 0.00007 0.00016 1.88824 A12 1.91298 0.00000 0.00013 -0.00002 0.00011 1.91309 A13 1.96646 -0.00001 -0.00004 -0.00008 -0.00012 1.96633 A14 1.91298 0.00000 0.00013 -0.00002 0.00011 1.91309 A15 1.88808 0.00000 0.00009 0.00007 0.00016 1.88824 A16 1.91563 -0.00001 -0.00025 0.00004 -0.00020 1.91543 A17 1.91653 -0.00001 -0.00017 -0.00023 -0.00040 1.91613 A18 1.86102 0.00002 0.00026 0.00023 0.00049 1.86151 A19 2.18715 0.00000 0.00008 -0.00010 -0.00002 2.18714 A20 2.02027 -0.00007 -0.00051 -0.00003 -0.00054 2.01973 A21 2.07568 0.00007 0.00043 0.00012 0.00055 2.07624 A22 2.12680 0.00002 -0.00006 0.00012 0.00006 2.12686 A23 2.12343 0.00002 0.00029 -0.00011 0.00018 2.12361 A24 2.03295 -0.00003 -0.00022 -0.00001 -0.00023 2.03271 D1 -3.13425 0.00002 -0.00074 0.00092 0.00018 -3.13407 D2 -0.00652 0.00001 0.00003 0.00007 0.00010 -0.00642 D3 0.01316 -0.00001 -0.00085 0.00016 -0.00069 0.01247 D4 3.14090 -0.00002 -0.00008 -0.00069 -0.00077 3.14012 D5 -2.11428 0.00000 0.00438 0.00031 0.00469 -2.10959 D6 -0.07384 0.00002 0.00445 0.00048 0.00493 -0.06891 D7 2.06313 0.00001 0.00442 0.00044 0.00485 2.06798 D8 1.04078 0.00001 0.00362 0.00114 0.00476 1.04554 D9 3.08122 0.00002 0.00370 0.00130 0.00500 3.08622 D10 -1.06499 0.00002 0.00366 0.00126 0.00492 -1.06008 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.00313 0.00001 0.00025 0.00001 0.00026 1.00339 D13 -1.01959 -0.00002 -0.00018 -0.00029 -0.00047 -1.02006 D14 1.01959 0.00002 0.00018 0.00029 0.00047 1.02006 D15 -1.11887 0.00003 0.00043 0.00030 0.00073 -1.11814 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.00313 -0.00001 -0.00025 -0.00001 -0.00026 -1.00339 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.11887 -0.00003 -0.00043 -0.00030 -0.00073 1.11814 D20 -2.06313 -0.00001 -0.00442 -0.00044 -0.00485 -2.06798 D21 1.06499 -0.00002 -0.00366 -0.00126 -0.00492 1.06008 D22 0.07384 -0.00002 -0.00445 -0.00048 -0.00493 0.06891 D23 -3.08122 -0.00002 -0.00370 -0.00130 -0.00500 -3.08622 D24 2.11428 0.00000 -0.00438 -0.00031 -0.00469 2.10959 D25 -1.04078 -0.00001 -0.00362 -0.00114 -0.00476 -1.04554 D26 3.13425 -0.00002 0.00074 -0.00092 -0.00018 3.13407 D27 -0.01316 0.00001 0.00085 -0.00016 0.00069 -0.01247 D28 0.00652 -0.00001 -0.00003 -0.00007 -0.00010 0.00642 D29 -3.14090 0.00002 0.00008 0.00069 0.00077 -3.14012 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.006576 0.001800 NO RMS Displacement 0.002614 0.001200 NO Predicted change in Energy=-6.052189D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357391 0.741970 1.717469 2 6 0 -1.048675 0.721828 1.462278 3 1 0 -2.810974 1.518445 2.327868 4 1 0 -3.027438 -0.022455 1.328218 5 6 0 -0.342252 -0.307075 0.622713 6 1 0 -0.417495 1.511861 1.874183 7 1 0 0.427794 -0.812667 1.223314 8 1 0 -1.054310 -1.081235 0.307723 9 6 0 0.342252 0.307075 -0.622713 10 6 0 1.048675 -0.721828 -1.462278 11 1 0 1.054310 1.081235 -0.307723 12 1 0 -0.427794 0.812667 -1.223314 13 6 0 2.357391 -0.741970 -1.717469 14 1 0 0.417495 -1.511861 -1.874183 15 1 0 2.810974 -1.518445 -2.327868 16 1 0 3.027438 0.022455 -1.328218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333517 0.000000 3 H 1.086848 2.118854 0.000000 4 H 1.088496 2.118356 1.849468 0.000000 5 C 2.521859 1.504176 3.512075 2.790873 0.000000 6 H 2.092962 1.091882 2.436106 3.076363 2.209156 7 H 3.227746 2.142834 4.140500 3.545993 1.099689 8 H 2.647543 2.141043 3.731648 2.460825 1.097984 9 C 3.599119 2.540449 4.485106 3.907625 1.548163 10 C 4.884136 3.877634 5.854991 4.989057 2.540449 11 H 3.981985 2.772115 4.698714 4.533773 2.177958 12 H 3.518031 2.757925 4.334577 3.737096 2.160776 13 C 6.019140 4.884136 6.941630 6.228186 3.599119 14 H 5.067515 4.274458 6.104343 4.933687 2.874581 15 H 6.941630 5.854991 7.906003 7.049256 4.485106 16 H 6.228186 4.989057 7.049256 6.612125 3.907625 6 7 8 9 10 6 H 0.000000 7 H 2.557651 0.000000 8 H 3.095720 1.762688 0.000000 9 C 2.874581 2.160776 2.177958 0.000000 10 C 4.274458 2.757925 2.772115 1.504176 0.000000 11 H 2.666901 2.514649 3.082423 1.097984 2.141043 12 H 3.175447 3.059367 2.514649 1.099689 2.142834 13 C 5.067515 3.518031 3.981985 2.521859 1.333517 14 H 4.887776 3.175447 2.666901 2.209156 1.091882 15 H 6.104343 4.334577 4.698714 3.512075 2.118854 16 H 4.933687 3.737096 4.533773 2.790873 2.118356 11 12 13 14 15 11 H 0.000000 12 H 1.762688 0.000000 13 C 2.647543 3.227746 0.000000 14 H 3.095720 2.557651 2.092962 0.000000 15 H 3.731648 4.140500 1.086848 2.436106 0.000000 16 H 2.460825 3.545993 1.088496 3.076363 1.849468 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357391 0.741970 1.717469 2 6 0 -1.048675 0.721828 1.462278 3 1 0 -2.810974 1.518445 2.327868 4 1 0 -3.027438 -0.022455 1.328218 5 6 0 -0.342252 -0.307075 0.622713 6 1 0 -0.417495 1.511861 1.874183 7 1 0 0.427794 -0.812667 1.223314 8 1 0 -1.054310 -1.081235 0.307723 9 6 0 0.342252 0.307075 -0.622713 10 6 0 1.048675 -0.721828 -1.462278 11 1 0 1.054310 1.081235 -0.307723 12 1 0 -0.427794 0.812667 -1.223314 13 6 0 2.357391 -0.741970 -1.717469 14 1 0 0.417495 -1.511861 -1.874183 15 1 0 2.810974 -1.518445 -2.327868 16 1 0 3.027438 0.022455 -1.328218 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2687193 1.3348912 1.3145824 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4868421638 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759603. SCF Done: E(RB3LYP) = -234.611710303 A.U. after 7 cycles Convg = 0.6740D-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 0.000017393 0.000012789 -0.000005621 2 6 -0.000023367 0.000021210 -0.000008647 3 1 -0.000004656 -0.000002738 0.000007713 4 1 -0.000000040 -0.000005462 0.000008931 5 6 0.000015104 -0.000029597 0.000006486 6 1 0.000011866 -0.000002917 0.000000672 7 1 0.000006920 0.000002567 -0.000004242 8 1 0.000000796 0.000006918 0.000004096 9 6 -0.000015104 0.000029597 -0.000006486 10 6 0.000023367 -0.000021210 0.000008647 11 1 -0.000000796 -0.000006918 -0.000004096 12 1 -0.000006920 -0.000002567 0.000004242 13 6 -0.000017393 -0.000012789 0.000005621 14 1 -0.000011866 0.000002917 -0.000000672 15 1 0.000004656 0.000002738 -0.000007713 16 1 0.000000040 0.000005462 -0.000008931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029597 RMS 0.000011548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000013184 RMS 0.000005657 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.70D-07 DEPred=-6.05D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.71D-02 DXMaxT set to 3.38D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00243 0.00648 0.01704 0.01767 Eigenvalues --- 0.03138 0.03198 0.03198 0.03347 0.04029 Eigenvalues --- 0.04034 0.04842 0.05392 0.09213 0.09334 Eigenvalues --- 0.12840 0.12936 0.14608 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16100 0.21614 0.21944 Eigenvalues --- 0.22000 0.22045 0.27303 0.30021 0.31460 Eigenvalues --- 0.35061 0.35331 0.35418 0.35424 0.36369 Eigenvalues --- 0.36425 0.36649 0.36709 0.36806 0.37839 Eigenvalues --- 0.62905 0.68118 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.73734029D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89470 0.20330 -0.12626 0.02443 0.00383 Iteration 1 RMS(Cart)= 0.00007707 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 3.90D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R2 2.05385 0.00000 0.00001 0.00000 0.00001 2.05386 R3 2.05696 0.00000 0.00001 0.00000 0.00001 2.05697 R4 2.84248 0.00001 0.00004 0.00002 0.00006 2.84254 R5 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 R6 2.07811 0.00000 -0.00002 0.00001 -0.00001 2.07810 R7 2.07489 0.00000 -0.00001 -0.00001 -0.00002 2.07487 R8 2.92560 0.00000 0.00002 0.00000 0.00002 2.92562 R9 2.84248 0.00001 0.00004 0.00002 0.00006 2.84254 R10 2.07489 0.00000 -0.00001 -0.00001 -0.00002 2.07487 R11 2.07811 0.00000 -0.00002 0.00001 -0.00001 2.07810 R12 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R13 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 R14 2.05385 0.00000 0.00001 0.00000 0.00001 2.05386 R15 2.05696 0.00000 0.00001 0.00000 0.00001 2.05697 A1 2.12686 0.00001 -0.00001 0.00008 0.00007 2.12693 A2 2.12361 0.00000 0.00003 -0.00006 -0.00003 2.12358 A3 2.03271 -0.00001 -0.00002 -0.00002 -0.00005 2.03267 A4 2.18714 0.00000 -0.00002 0.00001 -0.00001 2.18713 A5 2.07624 0.00001 0.00006 0.00001 0.00008 2.07632 A6 2.01973 -0.00001 -0.00004 -0.00003 -0.00007 2.01967 A7 1.91613 0.00001 0.00001 0.00006 0.00007 1.91620 A8 1.91543 0.00000 0.00001 -0.00004 -0.00003 1.91540 A9 1.96633 -0.00001 -0.00009 0.00000 -0.00008 1.96625 A10 1.86151 0.00000 0.00007 0.00000 0.00007 1.86158 A11 1.88824 0.00000 0.00001 -0.00002 -0.00001 1.88823 A12 1.91309 0.00000 0.00000 -0.00001 -0.00001 1.91308 A13 1.96633 -0.00001 -0.00009 0.00000 -0.00008 1.96625 A14 1.91309 0.00000 0.00000 -0.00001 -0.00001 1.91308 A15 1.88824 0.00000 0.00001 -0.00002 -0.00001 1.88823 A16 1.91543 0.00000 0.00001 -0.00004 -0.00003 1.91540 A17 1.91613 0.00001 0.00001 0.00006 0.00007 1.91620 A18 1.86151 0.00000 0.00007 0.00000 0.00007 1.86158 A19 2.18714 0.00000 -0.00002 0.00001 -0.00001 2.18713 A20 2.01973 -0.00001 -0.00004 -0.00003 -0.00007 2.01967 A21 2.07624 0.00001 0.00006 0.00001 0.00008 2.07632 A22 2.12686 0.00001 -0.00001 0.00008 0.00007 2.12693 A23 2.12361 0.00000 0.00003 -0.00006 -0.00003 2.12358 A24 2.03271 -0.00001 -0.00002 -0.00002 -0.00005 2.03267 D1 -3.13407 -0.00001 -0.00016 -0.00004 -0.00020 -3.13427 D2 -0.00642 0.00000 -0.00001 0.00001 0.00000 -0.00642 D3 0.01247 0.00000 -0.00001 0.00005 0.00004 0.01251 D4 3.14012 0.00001 0.00014 0.00009 0.00023 3.14036 D5 -2.10959 0.00000 -0.00015 0.00006 -0.00009 -2.10967 D6 -0.06891 0.00001 -0.00005 0.00007 0.00002 -0.06889 D7 2.06798 0.00000 -0.00011 0.00004 -0.00007 2.06791 D8 1.04554 -0.00001 -0.00030 0.00001 -0.00028 1.04526 D9 3.08622 0.00000 -0.00020 0.00003 -0.00017 3.08605 D10 -1.06008 0.00000 -0.00025 -0.00001 -0.00026 -1.06034 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.00339 0.00001 0.00005 0.00005 0.00010 1.00349 D13 -1.02006 0.00000 -0.00004 0.00007 0.00003 -1.02003 D14 1.02006 0.00000 0.00004 -0.00007 -0.00003 1.02003 D15 -1.11814 0.00000 0.00009 -0.00002 0.00007 -1.11806 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.00339 -0.00001 -0.00005 -0.00005 -0.00010 -1.00349 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 1.11814 0.00000 -0.00009 0.00002 -0.00007 1.11806 D20 -2.06798 0.00000 0.00011 -0.00004 0.00007 -2.06791 D21 1.06008 0.00000 0.00025 0.00001 0.00026 1.06034 D22 0.06891 -0.00001 0.00005 -0.00007 -0.00002 0.06889 D23 -3.08622 0.00000 0.00020 -0.00003 0.00017 -3.08605 D24 2.10959 0.00000 0.00015 -0.00006 0.00009 2.10967 D25 -1.04554 0.00001 0.00030 -0.00001 0.00028 -1.04526 D26 3.13407 0.00001 0.00016 0.00004 0.00020 3.13427 D27 -0.01247 0.00000 0.00001 -0.00005 -0.00004 -0.01251 D28 0.00642 0.00000 0.00001 -0.00001 0.00000 0.00642 D29 -3.14012 -0.00001 -0.00014 -0.00009 -0.00023 -3.14036 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000187 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-1.272119D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3335 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5042 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0919 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0997 -DE/DX = 0.0 ! ! R7 R(5,8) 1.098 -DE/DX = 0.0 ! ! R8 R(5,9) 1.5482 -DE/DX = 0.0 ! ! R9 R(9,10) 1.5042 -DE/DX = 0.0 ! ! R10 R(9,11) 1.098 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0997 -DE/DX = 0.0 ! ! R12 R(10,13) 1.3335 -DE/DX = 0.0 ! ! R13 R(10,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8598 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6738 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.4658 -DE/DX = 0.0 ! ! A4 A(1,2,5) 125.3136 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.9597 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.7223 -DE/DX = 0.0 ! ! A7 A(2,5,7) 109.7862 -DE/DX = 0.0 ! ! A8 A(2,5,8) 109.7458 -DE/DX = 0.0 ! ! A9 A(2,5,9) 112.6627 -DE/DX = 0.0 ! ! A10 A(7,5,8) 106.6565 -DE/DX = 0.0 ! ! A11 A(7,5,9) 108.1881 -DE/DX = 0.0 ! ! A12 A(8,5,9) 109.6122 -DE/DX = 0.0 ! ! A13 A(5,9,10) 112.6627 -DE/DX = 0.0 ! ! A14 A(5,9,11) 109.6122 -DE/DX = 0.0 ! ! A15 A(5,9,12) 108.1881 -DE/DX = 0.0 ! ! A16 A(10,9,11) 109.7458 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7862 -DE/DX = 0.0 ! ! A18 A(11,9,12) 106.6565 -DE/DX = 0.0 ! ! A19 A(9,10,13) 125.3136 -DE/DX = 0.0 ! ! A20 A(9,10,14) 115.7223 -DE/DX = 0.0 ! ! A21 A(13,10,14) 118.9597 -DE/DX = 0.0 ! ! A22 A(10,13,15) 121.8598 -DE/DX = 0.0 ! ! A23 A(10,13,16) 121.6738 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4658 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -179.5692 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -0.3677 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.7144 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 179.9159 -DE/DX = 0.0 ! ! D5 D(1,2,5,7) -120.8703 -DE/DX = 0.0 ! ! D6 D(1,2,5,8) -3.9482 -DE/DX = 0.0 ! ! D7 D(1,2,5,9) 118.4866 -DE/DX = 0.0 ! ! D8 D(6,2,5,7) 59.9051 -DE/DX = 0.0 ! ! D9 D(6,2,5,8) 176.8273 -DE/DX = 0.0 ! ! D10 D(6,2,5,9) -60.7379 -DE/DX = 0.0 ! ! D11 D(2,5,9,10) 180.0 -DE/DX = 0.0 ! ! D12 D(2,5,9,11) 57.4901 -DE/DX = 0.0 ! ! D13 D(2,5,9,12) -58.4454 -DE/DX = 0.0 ! ! D14 D(7,5,9,10) 58.4454 -DE/DX = 0.0 ! ! D15 D(7,5,9,11) -64.0645 -DE/DX = 0.0 ! ! D16 D(7,5,9,12) 180.0 -DE/DX = 0.0 ! ! D17 D(8,5,9,10) -57.4901 -DE/DX = 0.0 ! ! D18 D(8,5,9,11) -180.0 -DE/DX = 0.0 ! ! D19 D(8,5,9,12) 64.0645 -DE/DX = 0.0 ! ! D20 D(5,9,10,13) -118.4866 -DE/DX = 0.0 ! ! D21 D(5,9,10,14) 60.7379 -DE/DX = 0.0 ! ! D22 D(11,9,10,13) 3.9482 -DE/DX = 0.0 ! ! D23 D(11,9,10,14) -176.8273 -DE/DX = 0.0 ! ! D24 D(12,9,10,13) 120.8703 -DE/DX = 0.0 ! ! D25 D(12,9,10,14) -59.9051 -DE/DX = 0.0 ! ! D26 D(9,10,13,15) 179.5692 -DE/DX = 0.0 ! ! D27 D(9,10,13,16) -0.7144 -DE/DX = 0.0 ! ! D28 D(14,10,13,15) 0.3677 -DE/DX = 0.0 ! ! D29 D(14,10,13,16) -179.9159 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357391 0.741970 1.717469 2 6 0 -1.048675 0.721828 1.462278 3 1 0 -2.810974 1.518445 2.327868 4 1 0 -3.027438 -0.022455 1.328218 5 6 0 -0.342252 -0.307075 0.622713 6 1 0 -0.417495 1.511861 1.874183 7 1 0 0.427794 -0.812667 1.223314 8 1 0 -1.054310 -1.081235 0.307723 9 6 0 0.342252 0.307075 -0.622713 10 6 0 1.048675 -0.721828 -1.462278 11 1 0 1.054310 1.081235 -0.307723 12 1 0 -0.427794 0.812667 -1.223314 13 6 0 2.357391 -0.741970 -1.717469 14 1 0 0.417495 -1.511861 -1.874183 15 1 0 2.810974 -1.518445 -2.327868 16 1 0 3.027438 0.022455 -1.328218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333517 0.000000 3 H 1.086848 2.118854 0.000000 4 H 1.088496 2.118356 1.849468 0.000000 5 C 2.521859 1.504176 3.512075 2.790873 0.000000 6 H 2.092962 1.091882 2.436106 3.076363 2.209156 7 H 3.227746 2.142834 4.140500 3.545993 1.099689 8 H 2.647543 2.141043 3.731648 2.460825 1.097984 9 C 3.599119 2.540449 4.485106 3.907625 1.548163 10 C 4.884136 3.877634 5.854991 4.989057 2.540449 11 H 3.981985 2.772115 4.698714 4.533773 2.177958 12 H 3.518031 2.757925 4.334577 3.737096 2.160776 13 C 6.019140 4.884136 6.941630 6.228186 3.599119 14 H 5.067515 4.274458 6.104343 4.933687 2.874581 15 H 6.941630 5.854991 7.906003 7.049256 4.485106 16 H 6.228186 4.989057 7.049256 6.612125 3.907625 6 7 8 9 10 6 H 0.000000 7 H 2.557651 0.000000 8 H 3.095720 1.762688 0.000000 9 C 2.874581 2.160776 2.177958 0.000000 10 C 4.274458 2.757925 2.772115 1.504176 0.000000 11 H 2.666901 2.514649 3.082423 1.097984 2.141043 12 H 3.175447 3.059367 2.514649 1.099689 2.142834 13 C 5.067515 3.518031 3.981985 2.521859 1.333517 14 H 4.887776 3.175447 2.666901 2.209156 1.091882 15 H 6.104343 4.334577 4.698714 3.512075 2.118854 16 H 4.933687 3.737096 4.533773 2.790873 2.118356 11 12 13 14 15 11 H 0.000000 12 H 1.762688 0.000000 13 C 2.647543 3.227746 0.000000 14 H 3.095720 2.557651 2.092962 0.000000 15 H 3.731648 4.140500 1.086848 2.436106 0.000000 16 H 2.460825 3.545993 1.088496 3.076363 1.849468 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357391 0.741970 1.717469 2 6 0 -1.048675 0.721828 1.462278 3 1 0 -2.810974 1.518445 2.327868 4 1 0 -3.027438 -0.022455 1.328218 5 6 0 -0.342252 -0.307075 0.622713 6 1 0 -0.417495 1.511861 1.874183 7 1 0 0.427794 -0.812667 1.223314 8 1 0 -1.054310 -1.081235 0.307723 9 6 0 0.342252 0.307075 -0.622713 10 6 0 1.048675 -0.721828 -1.462278 11 1 0 1.054310 1.081235 -0.307723 12 1 0 -0.427794 0.812667 -1.223314 13 6 0 2.357391 -0.741970 -1.717469 14 1 0 0.417495 -1.511861 -1.874183 15 1 0 2.810974 -1.518445 -2.327868 16 1 0 3.027438 0.022455 -1.328218 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2687193 1.3348912 1.3145824 ********************************************************************** 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 -- -10.18736 -10.18722 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76792 -0.70914 -0.63054 Alpha occ. eigenvalues -- -0.55579 -0.54729 -0.47488 -0.45808 -0.43918 Alpha occ. eigenvalues -- -0.40097 -0.39955 -0.38021 -0.35060 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25911 -0.24664 Alpha virt. eigenvalues -- 0.01991 0.02743 0.10993 0.11372 0.12811 Alpha virt. eigenvalues -- 0.14705 0.15084 0.15798 0.18785 0.18832 Alpha virt. eigenvalues -- 0.19128 0.20589 0.24360 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37523 0.37744 0.48795 0.51641 0.53032 Alpha virt. eigenvalues -- 0.53177 0.54840 0.58042 0.60572 0.60750 Alpha virt. eigenvalues -- 0.65078 0.66979 0.67846 0.68782 0.70380 Alpha virt. eigenvalues -- 0.74652 0.76294 0.79363 0.83499 0.84899 Alpha virt. eigenvalues -- 0.86692 0.87555 0.90038 0.90130 0.93154 Alpha virt. eigenvalues -- 0.93342 0.95919 0.96566 0.99382 1.10450 Alpha virt. eigenvalues -- 1.17513 1.18905 1.30488 1.30980 1.33699 Alpha virt. eigenvalues -- 1.37826 1.47362 1.48766 1.60896 1.62152 Alpha virt. eigenvalues -- 1.67724 1.71138 1.75440 1.85528 1.90200 Alpha virt. eigenvalues -- 1.91180 1.94108 1.98934 1.99918 2.01703 Alpha virt. eigenvalues -- 2.08903 2.13616 2.20161 2.23359 2.25372 Alpha virt. eigenvalues -- 2.34905 2.35729 2.41822 2.46371 2.51902 Alpha virt. eigenvalues -- 2.59874 2.61747 2.78438 2.78809 2.85150 Alpha virt. eigenvalues -- 2.93638 4.10562 4.12836 4.18607 4.32176 Alpha virt. eigenvalues -- 4.39394 4.51479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007038 0.685018 0.365372 0.368728 -0.032359 -0.047492 2 C 0.685018 4.770326 -0.024683 -0.035276 0.388330 0.367090 3 H 0.365372 -0.024683 0.568461 -0.043790 0.004903 -0.008213 4 H 0.368728 -0.035276 -0.043790 0.574890 -0.012388 0.006121 5 C -0.032359 0.388330 0.004903 -0.012388 5.054611 -0.056890 6 H -0.047492 0.367090 -0.008213 0.006121 -0.056890 0.610186 7 H 0.000834 -0.032364 -0.000207 0.000153 0.363113 -0.001970 8 H -0.006770 -0.037928 0.000054 0.007078 0.367798 0.005400 9 C -0.001605 -0.041057 -0.000102 0.000191 0.351924 -0.002101 10 C -0.000045 0.003965 0.000002 -0.000008 -0.041057 0.000030 11 H 0.000082 -0.002058 0.000005 0.000020 -0.038440 0.004037 12 H 0.001658 0.000497 -0.000051 0.000066 -0.043996 -0.000169 13 C -0.000001 -0.000045 0.000000 0.000000 -0.001605 0.000000 14 H 0.000000 0.000030 0.000000 0.000000 -0.002101 0.000006 15 H 0.000000 0.000002 0.000000 0.000000 -0.000102 0.000000 16 H 0.000000 -0.000008 0.000000 0.000000 0.000191 0.000000 7 8 9 10 11 12 1 C 0.000834 -0.006770 -0.001605 -0.000045 0.000082 0.001658 2 C -0.032364 -0.037928 -0.041057 0.003965 -0.002058 0.000497 3 H -0.000207 0.000054 -0.000102 0.000002 0.000005 -0.000051 4 H 0.000153 0.007078 0.000191 -0.000008 0.000020 0.000066 5 C 0.363113 0.367798 0.351924 -0.041057 -0.038440 -0.043996 6 H -0.001970 0.005400 -0.002101 0.000030 0.004037 -0.000169 7 H 0.596223 -0.035499 -0.043996 0.000497 -0.004590 0.006300 8 H -0.035499 0.597661 -0.038440 -0.002058 0.005350 -0.004590 9 C -0.043996 -0.038440 5.054611 0.388330 0.367798 0.363113 10 C 0.000497 -0.002058 0.388330 4.770326 -0.037928 -0.032364 11 H -0.004590 0.005350 0.367798 -0.037928 0.597661 -0.035499 12 H 0.006300 -0.004590 0.363113 -0.032364 -0.035499 0.596223 13 C 0.001658 0.000082 -0.032359 0.685018 -0.006770 0.000834 14 H -0.000169 0.004037 -0.056890 0.367090 0.005400 -0.001970 15 H -0.000051 0.000005 0.004903 -0.024683 0.000054 -0.000207 16 H 0.000066 0.000020 -0.012388 -0.035276 0.007078 0.000153 13 14 15 16 1 C -0.000001 0.000000 0.000000 0.000000 2 C -0.000045 0.000030 0.000002 -0.000008 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C -0.001605 -0.002101 -0.000102 0.000191 6 H 0.000000 0.000006 0.000000 0.000000 7 H 0.001658 -0.000169 -0.000051 0.000066 8 H 0.000082 0.004037 0.000005 0.000020 9 C -0.032359 -0.056890 0.004903 -0.012388 10 C 0.685018 0.367090 -0.024683 -0.035276 11 H -0.006770 0.005400 0.000054 0.007078 12 H 0.000834 -0.001970 -0.000207 0.000153 13 C 5.007038 -0.047492 0.365372 0.368728 14 H -0.047492 0.610186 -0.008213 0.006121 15 H 0.365372 -0.008213 0.568461 -0.043790 16 H 0.368728 0.006121 -0.043790 0.574890 Mulliken atomic charges: 1 1 C -0.340458 2 C -0.041840 3 H 0.138249 4 H 0.134215 5 C -0.301932 6 H 0.123965 7 H 0.150001 8 H 0.137799 9 C -0.301932 10 C -0.041840 11 H 0.137799 12 H 0.150001 13 C -0.340458 14 H 0.123965 15 H 0.138249 16 H 0.134215 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067994 2 C 0.082125 5 C -0.014131 9 C -0.014131 10 C 0.082125 13 C -0.067994 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.1926 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= -37.1595 YY= -37.7056 ZZ= -39.8518 XY= 0.8835 XZ= 0.4899 YZ= 2.0231 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0794 YY= 0.5334 ZZ= -1.6128 XY= 0.8835 XZ= 0.4899 YZ= 2.0231 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= -596.3991 YYYY= -168.5947 ZZZZ= -514.7131 XXXY= 93.4591 XXXZ= 211.3044 YYYX= 92.3201 YYYZ= -80.4902 ZZZX= 239.9703 ZZZY= -74.5608 XXYY= -129.7933 XXZZ= -180.7959 YYZZ= -97.2521 XXYZ= -18.7260 YYXZ= 69.5204 ZZXY= 17.4389 N-N= 2.114868421638D+02 E-N=-9.649402069618D+02 KE= 2.322230346587D+02 Symmetry AG KE= 1.176805074110D+02 Symmetry AU KE= 1.145425272476D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\23-Oct-2012 \0\\# opt b3lyp/6-31g(d) geom=connectivity\\Title Card Required\\0,1\C ,-2.3573910676,0.7419697368,1.7174690328\C,-1.0486747828,0.7218276767, 1.4622782949\H,-2.8109735173,1.5184453576,2.3278684716\H,-3.0274378413 ,-0.0224546704,1.3282182903\C,-0.3422519452,-0.3070752857,0.6227125357 \H,-0.4174946562,1.5118611453,1.8741834086\H,0.4277941823,-0.812667081 2,1.2233135248\H,-1.0543100246,-1.0812353441,0.3077226235\C,0.34225194 52,0.3070752857,-0.6227125357\C,1.0486747828,-0.7218276767,-1.46227829 49\H,1.0543100246,1.0812353441,-0.3077226235\H,-0.4277941823,0.8126670 812,-1.2233135248\C,2.3573910676,-0.7419697368,-1.7174690328\H,0.41749 46562,-1.5118611453,-1.8741834086\H,2.8109735173,-1.5184453576,-2.3278 684716\H,3.0274378413,0.0224546704,-1.3282182903\\Version=EM64L-G09Rev C.01\State=1-AG\HF=-234.6117103\RMSD=6.740e-09\RMSF=1.155e-05\Dipole=0 .,0.,0.\Quadrupole=0.8025227,0.3965576,-1.1990803,0.6568641,0.3642412, 1.5041232\PG=CI [X(C6H10)]\\@ LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Job cpu time: 0 days 0 hours 3 minutes 28.1 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 23 14:28:13 2012.