Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74000/Gau-27804.inp -scrdir=/home/scan-user-1/run/74000/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 27805. 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 7-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3986215.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; --------------------------------------- 1,5-hexadiene anti2 second optimisation --------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.27523 -2.67975 -0.039 H -1.15559 -3.71841 -0.28194 H -2.01656 -2.44652 0.70322 C -0.55666 -1.74288 -0.62049 H 0.17698 -2.01559 -1.36021 C -0.65609 -0.26819 -0.31682 H -0.84597 0.28653 -1.23042 H -1.48432 -0.08432 0.35916 C 0.65609 0.26819 0.31682 H 1.48432 0.08432 -0.35916 H 0.84597 -0.28653 1.23042 C 0.55666 1.74288 0.62049 H -0.17698 2.01559 1.36021 C 1.27523 2.67975 0.039 H 2.01656 2.44652 -0.70322 H 1.15559 3.71841 0.28194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 estimate D2E/DX2 ! ! R2 R(1,3) 1.0746 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0856 estimate D2E/DX2 ! ! R7 R(6,8) 1.0848 estimate D2E/DX2 ! ! R8 R(6,9) 1.5528 estimate D2E/DX2 ! ! R9 R(9,10) 1.0848 estimate D2E/DX2 ! ! R10 R(9,11) 1.0856 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3096 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8674 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8227 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6796 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8057 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5066 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9726 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9612 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3488 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7151 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3445 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4122 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4122 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3445 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3488 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7151 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9612 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9726 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5066 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8057 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6796 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8227 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8674 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3096 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -0.1899 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -179.1081 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -179.9897 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 1.0921 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -125.2258 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -6.7722 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 114.6688 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 55.8156 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 174.2692 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -64.2898 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 58.2398 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -58.9375 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -62.8228 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.9375 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 62.8228 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.2398 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 64.2898 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -114.6688 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -174.2692 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 6.7722 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -55.8156 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 125.2258 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -1.0921 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.1081 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9897 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.1899 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.275225 -2.679751 -0.038996 2 1 0 -1.155590 -3.718409 -0.281942 3 1 0 -2.016558 -2.446519 0.703224 4 6 0 -0.556656 -1.742882 -0.620493 5 1 0 0.176976 -2.015593 -1.360207 6 6 0 -0.656091 -0.268192 -0.316824 7 1 0 -0.845969 0.286534 -1.230423 8 1 0 -1.484318 -0.084321 0.359161 9 6 0 0.656091 0.268192 0.316824 10 1 0 1.484318 0.084321 -0.359161 11 1 0 0.845969 -0.286534 1.230423 12 6 0 0.556656 1.742882 0.620493 13 1 0 -0.176976 2.015593 1.360207 14 6 0 1.275225 2.679751 0.038996 15 1 0 2.016558 2.446519 -0.703224 16 1 0 1.155590 3.718409 0.281942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073381 0.000000 3 H 1.074645 1.824698 0.000000 4 C 1.316132 2.091900 2.092521 0.000000 5 H 2.072581 2.416189 3.042209 1.076923 0.000000 6 C 2.505221 3.486361 2.763418 1.508911 2.199104 7 H 3.225307 4.127354 3.546667 2.138749 2.522508 8 H 2.634104 3.704817 2.445739 2.138014 3.073424 9 C 3.542168 4.419694 3.829101 2.528584 2.873614 10 H 3.918887 4.629885 4.448589 2.751825 2.668497 11 H 3.440694 4.251030 3.624574 2.741203 3.185681 12 C 4.832225 5.794124 4.917251 3.863944 4.265380 13 H 5.020974 6.044263 4.870948 4.265380 4.876104 14 C 5.935919 6.851884 6.128269 4.832225 5.020974 15 H 6.128269 6.945958 6.495071 4.917251 4.870948 16 H 6.851884 7.808059 6.945958 5.794124 6.044263 6 7 8 9 10 6 C 0.000000 7 H 1.085559 0.000000 8 H 1.084769 1.752655 0.000000 9 C 1.552752 2.156500 2.169656 0.000000 10 H 2.169656 2.496042 3.058958 1.084769 0.000000 11 H 2.156500 3.040859 2.496042 1.085559 1.752655 12 C 2.528584 2.741203 2.751825 1.508911 2.138014 13 H 2.873614 3.185681 2.668497 2.199104 3.073424 14 C 3.542168 3.440694 3.918887 2.505221 2.634104 15 H 3.829101 3.624574 4.448589 2.763418 2.445739 16 H 4.419694 4.251030 4.629885 3.486361 3.704817 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 H 2.522508 1.076923 0.000000 14 C 3.225307 1.316132 2.072581 0.000000 15 H 3.546667 2.092521 3.042209 1.074645 0.000000 16 H 4.127354 2.091900 2.416189 1.073381 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 -1.275225 -2.679751 -0.038996 2 1 0 -1.155590 -3.718409 -0.281942 3 1 0 -2.016558 -2.446519 0.703224 4 6 0 -0.556656 -1.742882 -0.620493 5 1 0 0.176976 -2.015593 -1.360207 6 6 0 -0.656091 -0.268192 -0.316824 7 1 0 -0.845969 0.286534 -1.230423 8 1 0 -1.484318 -0.084321 0.359161 9 6 0 0.656091 0.268192 0.316824 10 1 0 1.484318 0.084321 -0.359161 11 1 0 0.845969 -0.286534 1.230423 12 6 0 0.556656 1.742882 0.620493 13 1 0 -0.176976 2.015593 1.360207 14 6 0 1.275225 2.679751 0.038996 15 1 0 2.016558 2.446519 -0.703224 16 1 0 1.155590 3.718409 0.281942 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053166 1.3639168 1.3466842 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 213.0976912946 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) = -234.609558719 A.U. after 12 cycles Convg = 0.6900D-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 -0.77126 -0.71179 -0.63158 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47883 -0.46004 -0.44103 Alpha occ. eigenvalues -- -0.40208 -0.40158 -0.38038 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32613 -0.26174 -0.24779 Alpha virt. eigenvalues -- 0.02333 0.03337 0.11078 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15105 0.15612 0.16311 0.19169 0.19232 Alpha virt. eigenvalues -- 0.19683 0.20900 0.24102 0.29671 0.31578 Alpha virt. eigenvalues -- 0.37757 0.38181 0.48662 0.50989 0.53037 Alpha virt. eigenvalues -- 0.53214 0.54911 0.58121 0.60414 0.60608 Alpha virt. eigenvalues -- 0.65290 0.67155 0.68470 0.69644 0.70107 Alpha virt. eigenvalues -- 0.75212 0.76896 0.79560 0.84320 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88792 0.90952 0.91332 0.94481 Alpha virt. eigenvalues -- 0.94559 0.96766 0.97902 1.00198 1.11373 Alpha virt. eigenvalues -- 1.18441 1.19749 1.31240 1.32493 1.34803 Alpha virt. eigenvalues -- 1.37441 1.47136 1.49152 1.60034 1.61918 Alpha virt. eigenvalues -- 1.68260 1.71868 1.75977 1.84561 1.91066 Alpha virt. eigenvalues -- 1.92667 1.95285 2.00604 2.00715 2.02947 Alpha virt. eigenvalues -- 2.10832 2.14557 2.21391 2.25221 2.26409 Alpha virt. eigenvalues -- 2.37023 2.38052 2.43405 2.47895 2.51597 Alpha virt. eigenvalues -- 2.61164 2.64068 2.79178 2.80635 2.87305 Alpha virt. eigenvalues -- 2.94869 4.11925 4.14382 4.19010 4.33367 Alpha virt. eigenvalues -- 4.40022 4.51779 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993805 0.366702 0.370516 0.696093 -0.049100 -0.032573 2 H 0.366702 0.570543 -0.045746 -0.024939 -0.008986 0.005339 3 H 0.370516 -0.045746 0.575944 -0.035491 0.006652 -0.013614 4 C 0.696093 -0.024939 -0.035491 4.758272 0.368942 0.389213 5 H -0.049100 -0.008986 0.006652 0.368942 0.610595 -0.057387 6 C -0.032573 0.005339 -0.013614 0.389213 -0.057387 5.051684 7 H 0.001488 -0.000224 0.000174 -0.031330 -0.002378 0.364683 8 H -0.007219 0.000047 0.007242 -0.037343 0.005550 0.369324 9 C -0.002433 -0.000113 0.000234 -0.043173 -0.001887 0.355126 10 H 0.000078 0.000005 0.000025 -0.002163 0.003953 -0.038300 11 H 0.002030 -0.000066 0.000101 0.000362 -0.000183 -0.043137 12 C -0.000024 0.000002 -0.000013 0.004245 0.000007 -0.043173 13 H 0.000001 0.000000 0.000000 0.000007 0.000006 -0.001887 14 C -0.000002 0.000000 0.000000 -0.000024 0.000001 -0.002433 15 H 0.000000 0.000000 0.000000 -0.000013 0.000000 0.000234 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000113 7 8 9 10 11 12 1 C 0.001488 -0.007219 -0.002433 0.000078 0.002030 -0.000024 2 H -0.000224 0.000047 -0.000113 0.000005 -0.000066 0.000002 3 H 0.000174 0.007242 0.000234 0.000025 0.000101 -0.000013 4 C -0.031330 -0.037343 -0.043173 -0.002163 0.000362 0.004245 5 H -0.002378 0.005550 -0.001887 0.003953 -0.000183 0.000007 6 C 0.364683 0.369324 0.355126 -0.038300 -0.043137 -0.043173 7 H 0.592112 -0.035774 -0.043137 -0.004715 0.006385 0.000362 8 H -0.035774 0.594843 -0.038300 0.005537 -0.004715 -0.002163 9 C -0.043137 -0.038300 5.051684 0.369324 0.364683 0.389213 10 H -0.004715 0.005537 0.369324 0.594843 -0.035774 -0.037343 11 H 0.006385 -0.004715 0.364683 -0.035774 0.592112 -0.031330 12 C 0.000362 -0.002163 0.389213 -0.037343 -0.031330 4.758272 13 H -0.000183 0.003953 -0.057387 0.005550 -0.002378 0.368942 14 C 0.002030 0.000078 -0.032573 -0.007219 0.001488 0.696093 15 H 0.000101 0.000025 -0.013614 0.007242 0.000174 -0.035491 16 H -0.000066 0.000005 0.005339 0.000047 -0.000224 -0.024939 13 14 15 16 1 C 0.000001 -0.000002 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000007 -0.000024 -0.000013 0.000002 5 H 0.000006 0.000001 0.000000 0.000000 6 C -0.001887 -0.002433 0.000234 -0.000113 7 H -0.000183 0.002030 0.000101 -0.000066 8 H 0.003953 0.000078 0.000025 0.000005 9 C -0.057387 -0.032573 -0.013614 0.005339 10 H 0.005550 -0.007219 0.007242 0.000047 11 H -0.002378 0.001488 0.000174 -0.000224 12 C 0.368942 0.696093 -0.035491 -0.024939 13 H 0.610595 -0.049100 0.006652 -0.008986 14 C -0.049100 4.993805 0.370516 0.366702 15 H 0.006652 0.370516 0.575944 -0.045746 16 H -0.008986 0.366702 -0.045746 0.570543 Mulliken atomic charges: 1 1 C -0.339362 2 H 0.137435 3 H 0.133976 4 C -0.042662 5 H 0.124216 6 C -0.302984 7 H 0.150473 8 H 0.138908 9 C -0.302984 10 H 0.138908 11 H 0.150473 12 C -0.042662 13 H 0.124216 14 C -0.339362 15 H 0.133976 16 H 0.137435 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067950 4 C 0.081554 6 C -0.013604 9 C -0.013604 12 C 0.081554 14 C -0.067950 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.1606 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6685 YY= -37.7376 ZZ= -37.9873 XY= -0.4994 XZ= -2.5688 YZ= 0.2472 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5374 YY= 0.3935 ZZ= 0.1438 XY= -0.4994 XZ= -2.5688 YZ= 0.2472 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= -264.6024 YYYY= -830.7944 ZZZZ= -104.4633 XXXY= -184.4742 XXXZ= -26.3499 YYYX= -167.6058 YYYZ= -35.0941 ZZZX= -17.6782 ZZZY= -47.2208 XXYY= -193.9556 XXZZ= -62.1770 YYZZ= -169.3966 XXYZ= -26.5226 YYXZ= -15.7399 ZZXY= -65.1780 N-N= 2.130976912946D+02 E-N=-9.683960131078D+02 KE= 2.325013986259D+02 Symmetry AG KE= 1.178149101525D+02 Symmetry AU KE= 1.146864884734D+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 -0.005735767 -0.009308933 0.004312049 2 1 0.001012092 -0.009783142 -0.002075349 3 1 -0.006964060 0.002231185 0.006862219 4 6 0.002431990 0.020126670 -0.002116221 5 1 0.007052447 -0.002885128 -0.006865111 6 6 0.011900676 -0.009682845 0.002808637 7 1 -0.002080351 0.004783164 -0.006766685 8 1 -0.006824747 0.001517844 0.004455664 9 6 -0.011900676 0.009682845 -0.002808637 10 1 0.006824747 -0.001517844 -0.004455664 11 1 0.002080351 -0.004783164 0.006766685 12 6 -0.002431990 -0.020126670 0.002116221 13 1 -0.007052447 0.002885128 0.006865111 14 6 0.005735767 0.009308933 -0.004312049 15 1 0.006964060 -0.002231185 -0.006862219 16 1 -0.001012092 0.009783142 0.002075349 ------------------------------------------------------------------- Cartesian Forces: Max 0.020126670 RMS 0.007203656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022403453 RMS 0.005336497 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=-4.27728885D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02399849 RMS(Int)= 0.00009123 Iteration 2 RMS(Cart)= 0.00009489 RMS(Int)= 0.00001781 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001781 ClnCor: largest displacement from symmetrization is 1.33D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02840 0.01005 0.00000 0.02699 0.02699 2.05538 R2 2.03079 0.01003 0.00000 0.02705 0.02705 2.05783 R3 2.48713 0.02240 0.00000 0.03537 0.03537 2.52250 R4 2.03509 0.01025 0.00000 0.02785 0.02785 2.06294 R5 2.85143 -0.00055 0.00000 -0.00171 -0.00171 2.84972 R6 2.05141 0.00850 0.00000 0.02378 0.02378 2.07519 R7 2.04992 0.00825 0.00000 0.02300 0.02300 2.07292 R8 2.93428 0.00013 0.00000 0.00045 0.00045 2.93473 R9 2.04992 0.00825 0.00000 0.02300 0.02300 2.07292 R10 2.05141 0.00850 0.00000 0.02378 0.02378 2.07519 R11 2.85143 -0.00055 0.00000 -0.00171 -0.00171 2.84972 R12 2.03509 0.01025 0.00000 0.02785 0.02785 2.06294 R13 2.48713 0.02240 0.00000 0.03537 0.03537 2.52250 R14 2.03079 0.01003 0.00000 0.02705 0.02705 2.05783 R15 2.02840 0.01005 0.00000 0.02699 0.02699 2.05538 A1 2.02999 -0.00012 0.00000 -0.00071 -0.00071 2.02927 A2 2.12699 0.00033 0.00000 0.00204 0.00204 2.12903 A3 2.12621 -0.00022 0.00000 -0.00133 -0.00133 2.12488 A4 2.08880 -0.00110 0.00000 -0.00539 -0.00539 2.08342 A5 2.17827 0.00164 0.00000 0.00730 0.00729 2.18557 A6 2.01597 -0.00054 0.00000 -0.00194 -0.00194 2.01403 A7 1.91938 -0.00058 0.00000 -0.00087 -0.00088 1.91851 A8 1.91918 -0.00118 0.00000 -0.00412 -0.00419 1.91499 A9 1.94340 0.00303 0.00000 0.01635 0.01631 1.95971 A10 1.87998 -0.00009 0.00000 -0.00995 -0.00997 1.87002 A11 1.89097 -0.00104 0.00000 -0.00476 -0.00478 1.88619 A12 1.90960 -0.00024 0.00000 0.00250 0.00248 1.91208 A13 1.90960 -0.00024 0.00000 0.00250 0.00248 1.91208 A14 1.89097 -0.00104 0.00000 -0.00476 -0.00478 1.88619 A15 1.94340 0.00303 0.00000 0.01635 0.01631 1.95971 A16 1.87998 -0.00009 0.00000 -0.00995 -0.00997 1.87002 A17 1.91918 -0.00118 0.00000 -0.00412 -0.00419 1.91499 A18 1.91938 -0.00058 0.00000 -0.00087 -0.00088 1.91851 A19 2.01597 -0.00054 0.00000 -0.00194 -0.00194 2.01403 A20 2.17827 0.00164 0.00000 0.00730 0.00729 2.18557 A21 2.08880 -0.00110 0.00000 -0.00539 -0.00539 2.08342 A22 2.12621 -0.00022 0.00000 -0.00133 -0.00133 2.12488 A23 2.12699 0.00033 0.00000 0.00204 0.00204 2.12903 A24 2.02999 -0.00012 0.00000 -0.00071 -0.00071 2.02927 D1 -0.00331 0.00004 0.00000 0.00054 0.00054 -0.00277 D2 -3.12603 0.00008 0.00000 0.00274 0.00274 -3.12329 D3 -3.14141 0.00005 0.00000 0.00085 0.00085 -3.14056 D4 0.01906 0.00009 0.00000 0.00305 0.00305 0.02211 D5 -2.18560 0.00059 0.00000 0.01677 0.01677 -2.16884 D6 -0.11820 -0.00060 0.00000 0.00152 0.00153 -0.11667 D7 2.00135 0.00031 0.00000 0.01274 0.01273 2.01408 D8 0.97417 0.00063 0.00000 0.01892 0.01892 0.99309 D9 3.04157 -0.00055 0.00000 0.00367 0.00368 3.04526 D10 -1.12207 0.00036 0.00000 0.01490 0.01488 -1.10718 D11 1.01648 -0.00034 0.00000 -0.00724 -0.00728 1.00919 D12 -1.02865 0.00049 0.00000 0.00597 0.00595 -1.02270 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.09646 -0.00083 0.00000 -0.01321 -0.01323 -1.10969 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02865 -0.00049 0.00000 -0.00597 -0.00595 1.02270 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09646 0.00083 0.00000 0.01321 0.01323 1.10969 D19 -1.01648 0.00034 0.00000 0.00724 0.00728 -1.00919 D20 1.12207 -0.00036 0.00000 -0.01490 -0.01488 1.10718 D21 -2.00135 -0.00031 0.00000 -0.01274 -0.01273 -2.01408 D22 -3.04157 0.00055 0.00000 -0.00367 -0.00368 -3.04526 D23 0.11820 0.00060 0.00000 -0.00152 -0.00153 0.11667 D24 -0.97417 -0.00063 0.00000 -0.01892 -0.01892 -0.99309 D25 2.18560 -0.00059 0.00000 -0.01677 -0.01677 2.16884 D26 -0.01906 -0.00009 0.00000 -0.00305 -0.00305 -0.02211 D27 3.12603 -0.00008 0.00000 -0.00274 -0.00274 3.12329 D28 3.14141 -0.00005 0.00000 -0.00085 -0.00085 3.14056 D29 0.00331 -0.00004 0.00000 -0.00054 -0.00054 0.00277 Item Value Threshold Converged? Maximum Force 0.022403 0.000450 NO RMS Force 0.005336 0.000300 NO Maximum Displacement 0.073945 0.001800 NO RMS Displacement 0.023963 0.001200 NO Predicted change in Energy=-2.166205D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.292125 -2.706149 -0.039360 2 1 0 -1.169219 -3.757539 -0.289319 3 1 0 -2.048624 -2.473845 0.708688 4 6 0 -0.560844 -1.751480 -0.618726 5 1 0 0.186506 -2.028105 -1.364832 6 6 0 -0.654305 -0.277867 -0.312443 7 1 0 -0.856954 0.283759 -1.234085 8 1 0 -1.493681 -0.094033 0.369415 9 6 0 0.654305 0.277867 0.312443 10 1 0 1.493681 0.094033 -0.369415 11 1 0 0.856954 -0.283759 1.234085 12 6 0 0.560844 1.751480 0.618726 13 1 0 -0.186506 2.028105 1.364832 14 6 0 1.292125 2.706149 0.039360 15 1 0 2.048624 2.473845 -0.708688 16 1 0 1.169219 3.757539 0.289319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087661 0.000000 3 H 1.088959 1.848578 0.000000 4 C 1.334851 2.122004 2.120690 0.000000 5 H 2.098325 2.446560 3.081229 1.091663 0.000000 6 C 2.525459 3.517640 2.794487 1.508006 2.208579 7 H 3.249045 4.161993 3.577545 2.146753 2.539807 8 H 2.651578 3.736373 2.467098 2.143301 3.093748 9 C 3.580042 4.468988 3.877467 2.542029 2.889567 10 H 3.963669 4.683168 4.506022 2.772932 2.683847 11 H 3.479680 4.300381 3.676262 2.756314 3.201033 12 C 4.872066 5.845251 4.966970 3.880748 4.284845 13 H 5.060367 6.097181 4.915849 4.284845 4.903371 14 C 5.998125 6.924269 6.200076 4.872066 5.060367 15 H 6.200076 7.025705 6.578452 4.966970 4.915849 16 H 6.924269 7.891737 7.025705 5.845251 6.097181 6 7 8 9 10 6 C 0.000000 7 H 1.098141 0.000000 8 H 1.096940 1.766171 0.000000 9 C 1.552991 2.162333 2.180688 0.000000 10 H 2.180688 2.511799 3.083111 1.096940 0.000000 11 H 2.162333 3.058009 2.511799 1.098141 1.766171 12 C 2.542029 2.756314 2.772932 1.508006 2.143301 13 H 2.889567 3.201033 2.683847 2.208579 3.093748 14 C 3.580042 3.479680 3.963669 2.525459 2.651578 15 H 3.877467 3.676262 4.506022 2.794487 2.467098 16 H 4.468988 4.300381 4.683168 3.517640 3.736373 11 12 13 14 15 11 H 0.000000 12 C 2.146753 0.000000 13 H 2.539807 1.091663 0.000000 14 C 3.249045 1.334851 2.098325 0.000000 15 H 3.577545 2.120690 3.081229 1.088959 0.000000 16 H 4.161993 2.122004 2.446560 1.087661 1.848578 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.292125 -2.706149 -0.039360 2 1 0 -1.169219 -3.757539 -0.289319 3 1 0 -2.048624 -2.473845 0.708688 4 6 0 -0.560844 -1.751480 -0.618726 5 1 0 0.186506 -2.028105 -1.364832 6 6 0 -0.654305 -0.277867 -0.312443 7 1 0 -0.856954 0.283759 -1.234085 8 1 0 -1.493681 -0.094033 0.369415 9 6 0 0.654305 0.277867 0.312443 10 1 0 1.493681 0.094033 -0.369415 11 1 0 0.856954 -0.283759 1.234085 12 6 0 0.560844 1.751480 0.618726 13 1 0 -0.186506 2.028105 1.364832 14 6 0 1.292125 2.706149 0.039360 15 1 0 2.048624 2.473845 -0.708688 16 1 0 1.169219 3.757539 0.289319 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8725496 1.3405228 1.3223935 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 211.4113031274 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) = -234.611629353 A.U. after 11 cycles Convg = 0.2543D-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 0.000724391 0.000363783 -0.000802594 2 1 0.000056155 0.000581970 -0.000193554 3 1 0.000324637 0.000260199 -0.000188461 4 6 -0.001051501 0.001396526 0.001093654 5 1 -0.000035456 -0.000738477 0.000216102 6 6 0.002577422 -0.002397022 0.000856108 7 1 -0.000674376 0.000292960 -0.000371401 8 1 -0.000448260 0.000412460 0.000050590 9 6 -0.002577422 0.002397022 -0.000856108 10 1 0.000448260 -0.000412460 -0.000050590 11 1 0.000674376 -0.000292960 0.000371401 12 6 0.001051501 -0.001396526 -0.001093654 13 1 0.000035456 0.000738477 -0.000216102 14 6 -0.000724391 -0.000363783 0.000802594 15 1 -0.000324637 -0.000260199 0.000188461 16 1 -0.000056155 -0.000581970 0.000193554 ------------------------------------------------------------------- Cartesian Forces: Max 0.002577422 RMS 0.000933372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001982525 RMS 0.000584394 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=-2.17D-03 R= 9.56D-01 SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.0454D-01 3.3967D-01 Trust test= 9.56D-01 RLast= 1.13D-01 DXMaxT set to 3.40D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04087 Eigenvalues --- 0.04088 0.05357 0.05416 0.09243 0.09254 Eigenvalues --- 0.12788 0.12805 0.15916 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21833 0.21955 Eigenvalues --- 0.22001 0.22004 0.27324 0.30858 0.31460 Eigenvalues --- 0.34862 0.35331 0.35392 0.35424 0.36369 Eigenvalues --- 0.36372 0.36649 0.36700 0.36806 0.37733 Eigenvalues --- 0.62905 0.67134 RFO step: Lambda=-1.01369007D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01761. Iteration 1 RMS(Cart)= 0.00916473 RMS(Int)= 0.00003613 Iteration 2 RMS(Cart)= 0.00004970 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000287 ClnCor: largest displacement from symmetrization is 2.34D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05538 -0.00051 -0.00048 -0.00034 -0.00081 2.05457 R2 2.05783 -0.00030 -0.00048 0.00023 -0.00024 2.05759 R3 2.52250 -0.00198 -0.00062 -0.00174 -0.00236 2.52014 R4 2.06294 0.00001 -0.00049 0.00110 0.00061 2.06356 R5 2.84972 -0.00185 0.00003 -0.00584 -0.00581 2.84391 R6 2.07519 0.00059 -0.00042 0.00254 0.00212 2.07730 R7 2.07292 0.00044 -0.00040 0.00211 0.00171 2.07462 R8 2.93473 -0.00156 -0.00001 -0.00558 -0.00559 2.92914 R9 2.07292 0.00044 -0.00040 0.00211 0.00171 2.07462 R10 2.07519 0.00059 -0.00042 0.00254 0.00212 2.07730 R11 2.84972 -0.00185 0.00003 -0.00584 -0.00581 2.84391 R12 2.06294 0.00001 -0.00049 0.00110 0.00061 2.06356 R13 2.52250 -0.00198 -0.00062 -0.00174 -0.00236 2.52014 R14 2.05783 -0.00030 -0.00048 0.00023 -0.00024 2.05759 R15 2.05538 -0.00051 -0.00048 -0.00034 -0.00081 2.05457 A1 2.02927 0.00044 0.00001 0.00269 0.00270 2.03197 A2 2.12903 -0.00019 -0.00004 -0.00108 -0.00112 2.12791 A3 2.12488 -0.00025 0.00002 -0.00161 -0.00159 2.12329 A4 2.08342 -0.00077 0.00009 -0.00489 -0.00480 2.07862 A5 2.18557 0.00001 -0.00013 0.00034 0.00021 2.18577 A6 2.01403 0.00076 0.00003 0.00461 0.00465 2.01867 A7 1.91851 -0.00021 0.00002 -0.00114 -0.00113 1.91738 A8 1.91499 0.00003 0.00007 0.00127 0.00134 1.91633 A9 1.95971 0.00037 -0.00029 0.00343 0.00314 1.96285 A10 1.87002 -0.00024 0.00018 -0.00548 -0.00530 1.86471 A11 1.88619 0.00012 0.00008 0.00118 0.00126 1.88745 A12 1.91208 -0.00010 -0.00004 0.00031 0.00027 1.91235 A13 1.91208 -0.00010 -0.00004 0.00031 0.00027 1.91235 A14 1.88619 0.00012 0.00008 0.00118 0.00126 1.88745 A15 1.95971 0.00037 -0.00029 0.00343 0.00314 1.96285 A16 1.87002 -0.00024 0.00018 -0.00548 -0.00530 1.86471 A17 1.91499 0.00003 0.00007 0.00127 0.00134 1.91633 A18 1.91851 -0.00021 0.00002 -0.00114 -0.00113 1.91738 A19 2.01403 0.00076 0.00003 0.00461 0.00465 2.01867 A20 2.18557 0.00001 -0.00013 0.00034 0.00021 2.18577 A21 2.08342 -0.00077 0.00009 -0.00489 -0.00480 2.07862 A22 2.12488 -0.00025 0.00002 -0.00161 -0.00159 2.12329 A23 2.12903 -0.00019 -0.00004 -0.00108 -0.00112 2.12791 A24 2.02927 0.00044 0.00001 0.00269 0.00270 2.03197 D1 -0.00277 -0.00010 -0.00001 -0.00237 -0.00238 -0.00516 D2 -3.12329 -0.00017 -0.00005 -0.00592 -0.00596 -3.12925 D3 -3.14056 -0.00002 -0.00002 0.00012 0.00010 -3.14046 D4 0.02211 -0.00009 -0.00005 -0.00343 -0.00347 0.01863 D5 -2.16884 0.00036 -0.00030 0.02131 0.02102 -2.14781 D6 -0.11667 -0.00005 -0.00003 0.01472 0.01469 -0.10198 D7 2.01408 0.00010 -0.00022 0.01835 0.01813 2.03221 D8 0.99309 0.00030 -0.00033 0.01799 0.01765 1.01074 D9 3.04526 -0.00010 -0.00006 0.01139 0.01132 3.05658 D10 -1.10718 0.00005 -0.00026 0.01502 0.01476 -1.09242 D11 1.00919 -0.00022 0.00013 -0.00416 -0.00403 1.00516 D12 -1.02270 0.00005 -0.00010 0.00154 0.00143 -1.02127 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.10969 -0.00027 0.00023 -0.00570 -0.00547 -1.11516 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02270 -0.00005 0.00010 -0.00154 -0.00143 1.02127 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.10969 0.00027 -0.00023 0.00570 0.00547 1.11516 D19 -1.00919 0.00022 -0.00013 0.00416 0.00403 -1.00516 D20 1.10718 -0.00005 0.00026 -0.01502 -0.01476 1.09242 D21 -2.01408 -0.00010 0.00022 -0.01835 -0.01813 -2.03221 D22 -3.04526 0.00010 0.00006 -0.01139 -0.01132 -3.05658 D23 0.11667 0.00005 0.00003 -0.01472 -0.01469 0.10198 D24 -0.99309 -0.00030 0.00033 -0.01799 -0.01765 -1.01074 D25 2.16884 -0.00036 0.00030 -0.02131 -0.02102 2.14781 D26 -0.02211 0.00009 0.00005 0.00343 0.00347 -0.01863 D27 3.12329 0.00017 0.00005 0.00592 0.00596 3.12925 D28 3.14056 0.00002 0.00002 -0.00012 -0.00010 3.14046 D29 0.00277 0.00010 0.00001 0.00237 0.00238 0.00516 Item Value Threshold Converged? Maximum Force 0.001983 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.021920 0.001800 NO RMS Displacement 0.009165 0.001200 NO Predicted change in Energy=-5.227179D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.294334 -2.706360 -0.041614 2 1 0 -1.172155 -3.756347 -0.295924 3 1 0 -2.055414 -2.473141 0.701296 4 6 0 -0.557886 -1.752268 -0.612445 5 1 0 0.193281 -2.033254 -1.353546 6 6 0 -0.653584 -0.281837 -0.306672 7 1 0 -0.868553 0.277922 -1.227995 8 1 0 -1.490687 -0.098449 0.379539 9 6 0 0.653584 0.281837 0.306672 10 1 0 1.490687 0.098449 -0.379539 11 1 0 0.868553 -0.277922 1.227995 12 6 0 0.557886 1.752268 0.612445 13 1 0 -0.193281 2.033254 1.353546 14 6 0 1.294334 2.706360 0.041614 15 1 0 2.055414 2.473141 -0.701296 16 1 0 1.172155 3.756347 0.295924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087232 0.000000 3 H 1.088829 1.849652 0.000000 4 C 1.333602 2.119869 2.118529 0.000000 5 H 2.094573 2.439678 3.077743 1.091987 0.000000 6 C 2.521732 3.513012 2.789793 1.504933 2.209205 7 H 3.239557 4.151657 3.563586 2.144082 2.546525 8 H 2.648985 3.733354 2.462033 2.142258 3.095611 9 C 3.583994 4.472513 3.883851 2.539689 2.885802 10 H 3.967051 4.685848 4.511775 2.770569 2.678827 11 H 3.491032 4.311178 3.694047 2.756019 3.193984 12 C 4.872154 5.844914 4.969036 3.876478 4.281149 13 H 5.061891 6.099052 4.919408 4.281149 4.900436 14 C 6.000473 6.925611 6.203485 4.872154 5.061891 15 H 6.203485 7.027663 6.582696 4.969036 4.919408 16 H 6.925611 7.892189 7.027663 5.844914 6.099052 6 7 8 9 10 6 C 0.000000 7 H 1.099262 0.000000 8 H 1.097843 1.764333 0.000000 9 C 1.550035 2.161509 2.178951 0.000000 10 H 2.178951 2.513584 3.082785 1.097843 0.000000 11 H 2.161509 3.059148 2.513584 1.099262 1.764333 12 C 2.539689 2.756019 2.770569 1.504933 2.142258 13 H 2.885802 3.193984 2.678827 2.209205 3.095611 14 C 3.583994 3.491032 3.967051 2.521732 2.648985 15 H 3.883851 3.694047 4.511775 2.789793 2.462033 16 H 4.472513 4.311178 4.685848 3.513012 3.733354 11 12 13 14 15 11 H 0.000000 12 C 2.144082 0.000000 13 H 2.546525 1.091987 0.000000 14 C 3.239557 1.333602 2.094573 0.000000 15 H 3.563586 2.118529 3.077743 1.088829 0.000000 16 H 4.151657 2.119869 2.439678 1.087232 1.849652 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.294334 -2.706360 -0.041614 2 1 0 -1.172155 -3.756347 -0.295924 3 1 0 -2.055414 -2.473141 0.701296 4 6 0 -0.557886 -1.752268 -0.612445 5 1 0 0.193281 -2.033254 -1.353546 6 6 0 -0.653584 -0.281837 -0.306672 7 1 0 -0.868553 0.277922 -1.227995 8 1 0 -1.490687 -0.098449 0.379539 9 6 0 0.653584 0.281837 0.306672 10 1 0 1.490687 0.098449 -0.379539 11 1 0 0.868553 -0.277922 1.227995 12 6 0 0.557886 1.752268 0.612445 13 1 0 -0.193281 2.033254 1.353546 14 6 0 1.294334 2.706360 0.041614 15 1 0 2.055414 2.473141 -0.701296 16 1 0 1.172155 3.756347 0.295924 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0188256 1.3406389 1.3217250 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 211.5611362247 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) = -234.611698716 A.U. after 9 cycles Convg = 0.8201D-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 -0.000149784 -0.000220019 -0.000158797 2 1 0.000003946 0.000259808 -0.000011281 3 1 0.000197879 0.000003053 -0.000091532 4 6 -0.000192712 0.000386137 0.000105517 5 1 -0.000024031 -0.000136368 0.000223554 6 6 0.000908186 -0.000572073 0.000292841 7 1 -0.000259666 0.000065915 -0.000018316 8 1 -0.000040606 0.000046697 -0.000080874 9 6 -0.000908186 0.000572073 -0.000292841 10 1 0.000040606 -0.000046697 0.000080874 11 1 0.000259666 -0.000065915 0.000018316 12 6 0.000192712 -0.000386137 -0.000105517 13 1 0.000024031 0.000136368 -0.000223554 14 6 0.000149784 0.000220019 0.000158797 15 1 -0.000197879 -0.000003053 0.000091532 16 1 -0.000003946 -0.000259808 0.000011281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000908186 RMS 0.000273715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000411900 RMS 0.000142408 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= -6.94D-05 DEPred=-5.23D-05 R= 1.33D+00 SS= 1.41D+00 RLast= 6.18D-02 DXNew= 5.7125D-01 1.8530D-01 Trust test= 1.33D+00 RLast= 6.18D-02 DXMaxT set to 3.40D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00468 0.00648 0.01703 0.01707 Eigenvalues --- 0.03144 0.03198 0.03198 0.03219 0.04057 Eigenvalues --- 0.04059 0.04999 0.05404 0.09179 0.09294 Eigenvalues --- 0.12815 0.12886 0.15601 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16028 0.21286 0.21947 Eigenvalues --- 0.22000 0.22027 0.27181 0.31460 0.31854 Eigenvalues --- 0.35060 0.35331 0.35424 0.35474 0.36369 Eigenvalues --- 0.36433 0.36649 0.36715 0.36806 0.37355 Eigenvalues --- 0.62905 0.68105 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.78706594D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51555 -0.51555 Iteration 1 RMS(Cart)= 0.01171711 RMS(Int)= 0.00004869 Iteration 2 RMS(Cart)= 0.00006875 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 ClnCor: largest displacement from symmetrization is 2.76D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05457 -0.00025 -0.00042 -0.00041 -0.00083 2.05374 R2 2.05759 -0.00020 -0.00013 -0.00042 -0.00055 2.05704 R3 2.52014 -0.00017 -0.00122 0.00087 -0.00034 2.51980 R4 2.06356 -0.00013 0.00032 -0.00046 -0.00014 2.06342 R5 2.84391 -0.00031 -0.00299 0.00060 -0.00240 2.84151 R6 2.07730 0.00010 0.00109 -0.00007 0.00102 2.07833 R7 2.07462 -0.00001 0.00088 -0.00040 0.00048 2.07510 R8 2.92914 -0.00041 -0.00288 -0.00024 -0.00312 2.92603 R9 2.07462 -0.00001 0.00088 -0.00040 0.00048 2.07510 R10 2.07730 0.00010 0.00109 -0.00007 0.00102 2.07833 R11 2.84391 -0.00031 -0.00299 0.00060 -0.00240 2.84151 R12 2.06356 -0.00013 0.00032 -0.00046 -0.00014 2.06342 R13 2.52014 -0.00017 -0.00122 0.00087 -0.00034 2.51980 R14 2.05759 -0.00020 -0.00013 -0.00042 -0.00055 2.05704 R15 2.05457 -0.00025 -0.00042 -0.00041 -0.00083 2.05374 A1 2.03197 0.00009 0.00139 -0.00017 0.00122 2.03319 A2 2.12791 -0.00006 -0.00058 -0.00017 -0.00075 2.12716 A3 2.12329 -0.00002 -0.00082 0.00035 -0.00047 2.12282 A4 2.07862 -0.00024 -0.00247 -0.00038 -0.00285 2.07577 A5 2.18577 0.00015 0.00011 0.00105 0.00115 2.18693 A6 2.01867 0.00009 0.00239 -0.00067 0.00172 2.02040 A7 1.91738 -0.00010 -0.00058 -0.00006 -0.00065 1.91673 A8 1.91633 -0.00012 0.00069 -0.00112 -0.00044 1.91589 A9 1.96285 0.00033 0.00162 0.00209 0.00370 1.96655 A10 1.86471 -0.00007 -0.00273 -0.00130 -0.00404 1.86067 A11 1.88745 -0.00004 0.00065 -0.00018 0.00047 1.88792 A12 1.91235 -0.00003 0.00014 0.00042 0.00055 1.91290 A13 1.91235 -0.00003 0.00014 0.00042 0.00055 1.91290 A14 1.88745 -0.00004 0.00065 -0.00018 0.00047 1.88792 A15 1.96285 0.00033 0.00162 0.00209 0.00370 1.96655 A16 1.86471 -0.00007 -0.00273 -0.00130 -0.00404 1.86067 A17 1.91633 -0.00012 0.00069 -0.00112 -0.00044 1.91589 A18 1.91738 -0.00010 -0.00058 -0.00006 -0.00065 1.91673 A19 2.01867 0.00009 0.00239 -0.00067 0.00172 2.02040 A20 2.18577 0.00015 0.00011 0.00105 0.00115 2.18693 A21 2.07862 -0.00024 -0.00247 -0.00038 -0.00285 2.07577 A22 2.12329 -0.00002 -0.00082 0.00035 -0.00047 2.12282 A23 2.12791 -0.00006 -0.00058 -0.00017 -0.00075 2.12716 A24 2.03197 0.00009 0.00139 -0.00017 0.00122 2.03319 D1 -0.00516 -0.00002 -0.00123 0.00030 -0.00093 -0.00608 D2 -3.12925 -0.00004 -0.00307 0.00007 -0.00300 -3.13225 D3 -3.14046 -0.00005 0.00005 -0.00214 -0.00209 3.14063 D4 0.01863 -0.00007 -0.00179 -0.00238 -0.00417 0.01447 D5 -2.14781 0.00019 0.01084 0.01387 0.02471 -2.12310 D6 -0.10198 -0.00002 0.00758 0.01159 0.01916 -0.08281 D7 2.03221 0.00009 0.00935 0.01275 0.02211 2.05431 D8 1.01074 0.00018 0.00910 0.01364 0.02274 1.03348 D9 3.05658 -0.00003 0.00584 0.01136 0.01719 3.07377 D10 -1.09242 0.00007 0.00761 0.01253 0.02013 -1.07229 D11 1.00516 -0.00006 -0.00208 -0.00029 -0.00237 1.00279 D12 -1.02127 0.00006 0.00074 0.00114 0.00188 -1.01939 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11516 -0.00011 -0.00282 -0.00143 -0.00425 -1.11941 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02127 -0.00006 -0.00074 -0.00114 -0.00188 1.01939 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11516 0.00011 0.00282 0.00143 0.00425 1.11941 D19 -1.00516 0.00006 0.00208 0.00029 0.00237 -1.00279 D20 1.09242 -0.00007 -0.00761 -0.01253 -0.02013 1.07229 D21 -2.03221 -0.00009 -0.00935 -0.01275 -0.02211 -2.05431 D22 -3.05658 0.00003 -0.00584 -0.01136 -0.01719 -3.07377 D23 0.10198 0.00002 -0.00758 -0.01159 -0.01916 0.08281 D24 -1.01074 -0.00018 -0.00910 -0.01364 -0.02274 -1.03348 D25 2.14781 -0.00019 -0.01084 -0.01387 -0.02471 2.12310 D26 -0.01863 0.00007 0.00179 0.00238 0.00417 -0.01447 D27 3.12925 0.00004 0.00307 -0.00007 0.00300 3.13225 D28 3.14046 0.00005 -0.00005 0.00214 0.00209 -3.14063 D29 0.00516 0.00002 0.00123 -0.00030 0.00093 0.00608 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.027375 0.001800 NO RMS Displacement 0.011709 0.001200 NO Predicted change in Energy=-1.715632D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299905 -2.710024 -0.045073 2 1 0 -1.176484 -3.758773 -0.302004 3 1 0 -2.066788 -2.477561 0.691657 4 6 0 -0.556377 -1.755497 -0.605478 5 1 0 0.201298 -2.038443 -1.339060 6 6 0 -0.653735 -0.286422 -0.299947 7 1 0 -0.882250 0.271439 -1.219805 8 1 0 -1.486853 -0.105348 0.392110 9 6 0 0.653735 0.286422 0.299947 10 1 0 1.486853 0.105348 -0.392110 11 1 0 0.882250 -0.271439 1.219805 12 6 0 0.556377 1.755497 0.605478 13 1 0 -0.201298 2.038443 1.339060 14 6 0 1.299905 2.710024 0.045073 15 1 0 2.066788 2.477561 -0.691657 16 1 0 1.176484 3.758773 0.302004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086793 0.000000 3 H 1.088539 1.849732 0.000000 4 C 1.333421 2.118902 2.117847 0.000000 5 H 2.092615 2.435837 3.075849 1.091913 0.000000 6 C 2.521179 3.511479 2.789459 1.503664 2.209166 7 H 3.231649 4.143856 3.551593 2.142909 2.554184 8 H 2.647719 3.731707 2.460375 2.141018 3.095749 9 C 3.593667 4.480586 3.897984 2.540393 2.880285 10 H 3.976529 4.693923 4.524857 2.771833 2.673052 11 H 3.508335 4.326174 3.720583 2.757487 3.183361 12 C 4.879537 5.850940 4.980682 3.877075 4.278000 13 H 5.066626 6.103424 4.928841 4.278000 4.894426 14 C 6.011994 6.935294 6.218017 4.879537 5.066626 15 H 6.218017 7.040063 6.599487 4.980682 4.928841 16 H 6.935294 7.900302 7.040063 5.850940 6.103424 6 7 8 9 10 6 C 0.000000 7 H 1.099804 0.000000 8 H 1.098097 1.762324 0.000000 9 C 1.548386 2.160814 2.178095 0.000000 10 H 2.178095 2.515018 3.082585 1.098097 0.000000 11 H 2.160814 3.059391 2.515018 1.099804 1.762324 12 C 2.540393 2.757487 2.771833 1.503664 2.141018 13 H 2.880285 3.183361 2.673052 2.209166 3.095749 14 C 3.593667 3.508335 3.976529 2.521179 2.647719 15 H 3.897984 3.720583 4.524857 2.789459 2.460375 16 H 4.480586 4.326174 4.693923 3.511479 3.731707 11 12 13 14 15 11 H 0.000000 12 C 2.142909 0.000000 13 H 2.554184 1.091913 0.000000 14 C 3.231649 1.333421 2.092615 0.000000 15 H 3.551593 2.117847 3.075849 1.088539 0.000000 16 H 4.143856 2.118902 2.435837 1.086793 1.849732 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299905 -2.710024 -0.045073 2 1 0 -1.176484 -3.758773 -0.302004 3 1 0 -2.066788 -2.477561 0.691657 4 6 0 -0.556377 -1.755497 -0.605478 5 1 0 0.201298 -2.038443 -1.339060 6 6 0 -0.653735 -0.286422 -0.299947 7 1 0 -0.882250 0.271439 -1.219805 8 1 0 -1.486853 -0.105348 0.392110 9 6 0 0.653735 0.286422 0.299947 10 1 0 1.486853 0.105348 -0.392110 11 1 0 0.882250 -0.271439 1.219805 12 6 0 0.556377 1.755497 0.605478 13 1 0 -0.201298 2.038443 1.339060 14 6 0 1.299905 2.710024 0.045073 15 1 0 2.066788 2.477561 -0.691657 16 1 0 1.176484 3.758773 0.302004 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1875826 1.3370941 1.3173231 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 211.5409216591 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) = -234.611718615 A.U. after 9 cycles Convg = 0.5787D-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 -0.000157677 0.000028945 0.000055514 2 1 -0.000024108 -0.000027879 -0.000014857 3 1 0.000001171 -0.000051257 0.000012806 4 6 0.000185136 -0.000286174 -0.000089086 5 1 0.000040056 0.000100705 0.000048656 6 6 -0.000188652 0.000436680 -0.000007555 7 1 0.000009963 -0.000078218 0.000028731 8 1 0.000083272 -0.000064990 0.000006955 9 6 0.000188652 -0.000436680 0.000007555 10 1 -0.000083272 0.000064990 -0.000006955 11 1 -0.000009963 0.000078218 -0.000028731 12 6 -0.000185136 0.000286174 0.000089086 13 1 -0.000040056 -0.000100705 -0.000048656 14 6 0.000157677 -0.000028945 -0.000055514 15 1 -0.000001171 0.000051257 -0.000012806 16 1 0.000024108 0.000027879 0.000014857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436680 RMS 0.000131650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000229307 RMS 0.000063237 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= -1.99D-05 DEPred=-1.72D-05 R= 1.16D+00 SS= 1.41D+00 RLast= 7.49D-02 DXNew= 5.7125D-01 2.2459D-01 Trust test= 1.16D+00 RLast= 7.49D-02 DXMaxT set to 3.40D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00327 0.00648 0.01693 0.01704 Eigenvalues --- 0.03125 0.03198 0.03198 0.03221 0.04026 Eigenvalues --- 0.04031 0.05392 0.05422 0.09203 0.09336 Eigenvalues --- 0.12843 0.12914 0.15949 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16820 0.21802 0.21942 Eigenvalues --- 0.22000 0.22051 0.27220 0.31460 0.33599 Eigenvalues --- 0.35288 0.35331 0.35424 0.35755 0.36369 Eigenvalues --- 0.36510 0.36649 0.36750 0.36806 0.37461 Eigenvalues --- 0.62905 0.69504 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.68856315D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34197 -0.46746 0.12548 Iteration 1 RMS(Cart)= 0.00565952 RMS(Int)= 0.00001073 Iteration 2 RMS(Cart)= 0.00001583 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 ClnCor: largest displacement from symmetrization is 1.41D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05374 0.00003 -0.00018 0.00017 -0.00001 2.05373 R2 2.05704 0.00000 -0.00016 0.00011 -0.00005 2.05699 R3 2.51980 0.00016 0.00018 -0.00004 0.00013 2.51993 R4 2.06342 -0.00003 -0.00012 0.00008 -0.00005 2.06337 R5 2.84151 0.00023 -0.00009 0.00036 0.00027 2.84179 R6 2.07833 -0.00007 0.00008 -0.00005 0.00004 2.07836 R7 2.07510 -0.00007 -0.00005 0.00000 -0.00005 2.07506 R8 2.92603 0.00001 -0.00036 -0.00032 -0.00068 2.92534 R9 2.07510 -0.00007 -0.00005 0.00000 -0.00005 2.07506 R10 2.07833 -0.00007 0.00008 -0.00005 0.00004 2.07836 R11 2.84151 0.00023 -0.00009 0.00036 0.00027 2.84179 R12 2.06342 -0.00003 -0.00012 0.00008 -0.00005 2.06337 R13 2.51980 0.00016 0.00018 -0.00004 0.00013 2.51993 R14 2.05704 0.00000 -0.00016 0.00011 -0.00005 2.05699 R15 2.05374 0.00003 -0.00018 0.00017 -0.00001 2.05373 A1 2.03319 -0.00004 0.00008 -0.00012 -0.00004 2.03315 A2 2.12716 -0.00002 -0.00012 -0.00016 -0.00028 2.12689 A3 2.12282 0.00006 0.00004 0.00028 0.00032 2.12314 A4 2.07577 0.00011 -0.00037 0.00066 0.00028 2.07605 A5 2.18693 -0.00001 0.00037 -0.00033 0.00004 2.18696 A6 2.02040 -0.00010 0.00001 -0.00030 -0.00030 2.02010 A7 1.91673 -0.00001 -0.00008 -0.00040 -0.00048 1.91625 A8 1.91589 -0.00001 -0.00032 0.00009 -0.00023 1.91566 A9 1.96655 -0.00005 0.00087 -0.00078 0.00009 1.96664 A10 1.86067 0.00002 -0.00072 0.00070 -0.00001 1.86066 A11 1.88792 0.00003 0.00000 0.00038 0.00038 1.88830 A12 1.91290 0.00002 0.00016 0.00010 0.00026 1.91316 A13 1.91290 0.00002 0.00016 0.00010 0.00026 1.91316 A14 1.88792 0.00003 0.00000 0.00038 0.00038 1.88830 A15 1.96655 -0.00005 0.00087 -0.00078 0.00009 1.96664 A16 1.86067 0.00002 -0.00072 0.00070 -0.00001 1.86066 A17 1.91589 -0.00001 -0.00032 0.00009 -0.00023 1.91566 A18 1.91673 -0.00001 -0.00008 -0.00040 -0.00048 1.91625 A19 2.02040 -0.00010 0.00001 -0.00030 -0.00030 2.02010 A20 2.18693 -0.00001 0.00037 -0.00033 0.00004 2.18696 A21 2.07577 0.00011 -0.00037 0.00066 0.00028 2.07605 A22 2.12282 0.00006 0.00004 0.00028 0.00032 2.12314 A23 2.12716 -0.00002 -0.00012 -0.00016 -0.00028 2.12689 A24 2.03319 -0.00004 0.00008 -0.00012 -0.00004 2.03315 D1 -0.00608 -0.00001 -0.00002 -0.00034 -0.00036 -0.00644 D2 -3.13225 -0.00003 -0.00028 -0.00221 -0.00249 -3.13474 D3 3.14063 -0.00001 -0.00073 0.00077 0.00004 3.14068 D4 0.01447 -0.00003 -0.00099 -0.00110 -0.00209 0.01238 D5 -2.12310 0.00004 0.00581 0.00555 0.01136 -2.11174 D6 -0.08281 0.00005 0.00471 0.00621 0.01092 -0.07189 D7 2.05431 0.00005 0.00528 0.00587 0.01115 2.06546 D8 1.03348 0.00002 0.00556 0.00372 0.00928 1.04276 D9 3.07377 0.00003 0.00446 0.00438 0.00884 3.08262 D10 -1.07229 0.00002 0.00503 0.00404 0.00907 -1.06322 D11 1.00279 0.00003 -0.00030 0.00035 0.00004 1.00283 D12 -1.01939 -0.00003 0.00046 -0.00075 -0.00029 -1.01968 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11941 0.00005 -0.00077 0.00110 0.00033 -1.11908 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.01939 0.00003 -0.00046 0.00075 0.00029 1.01968 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11941 -0.00005 0.00077 -0.00110 -0.00033 1.11908 D19 -1.00279 -0.00003 0.00030 -0.00035 -0.00004 -1.00283 D20 1.07229 -0.00002 -0.00503 -0.00404 -0.00907 1.06322 D21 -2.05431 -0.00005 -0.00528 -0.00587 -0.01115 -2.06546 D22 -3.07377 -0.00003 -0.00446 -0.00438 -0.00884 -3.08262 D23 0.08281 -0.00005 -0.00471 -0.00621 -0.01092 0.07189 D24 -1.03348 -0.00002 -0.00556 -0.00372 -0.00928 -1.04276 D25 2.12310 -0.00004 -0.00581 -0.00555 -0.01136 2.11174 D26 -0.01447 0.00003 0.00099 0.00110 0.00209 -0.01238 D27 3.13225 0.00003 0.00028 0.00221 0.00249 3.13474 D28 -3.14063 0.00001 0.00073 -0.00077 -0.00004 -3.14068 D29 0.00608 0.00001 0.00002 0.00034 0.00036 0.00644 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.012853 0.001800 NO RMS Displacement 0.005658 0.001200 NO Predicted change in Energy=-2.216550D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.302445 -2.711744 -0.046389 2 1 0 -1.178853 -3.760151 -0.304613 3 1 0 -2.072711 -2.479859 0.686947 4 6 0 -0.555225 -1.757150 -0.601919 5 1 0 0.205745 -2.039549 -1.332258 6 6 0 -0.654305 -0.287972 -0.296736 7 1 0 -0.888410 0.268417 -1.216104 8 1 0 -1.484818 -0.108489 0.398818 9 6 0 0.654305 0.287972 0.296736 10 1 0 1.484818 0.108489 -0.398818 11 1 0 0.888410 -0.268417 1.216104 12 6 0 0.555225 1.757150 0.601919 13 1 0 -0.205745 2.039549 1.332258 14 6 0 1.302445 2.711744 0.046389 15 1 0 2.072711 2.479859 -0.686947 16 1 0 1.178853 3.760151 0.304613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086789 0.000000 3 H 1.088514 1.849681 0.000000 4 C 1.333492 2.118800 2.118076 0.000000 5 H 2.092831 2.435905 3.076105 1.091888 0.000000 6 C 2.521395 3.511586 2.789960 1.503808 2.209076 7 H 3.228160 4.140595 3.546433 2.142698 2.556829 8 H 2.647340 3.731362 2.460088 2.140959 3.095743 9 C 3.597902 4.484348 3.905095 2.540288 2.876140 10 H 3.980799 4.697913 4.531495 2.771937 2.668596 11 H 3.516189 4.333400 3.733459 2.757828 3.177592 12 C 4.882854 5.854010 4.986534 3.877194 4.275290 13 H 5.067368 6.104327 4.932245 4.275290 4.889583 14 C 6.017333 6.940134 6.225330 4.882854 5.067368 15 H 6.225330 7.046741 6.608397 4.986534 4.932245 16 H 6.940134 7.904736 7.046741 5.854010 6.104327 6 7 8 9 10 6 C 0.000000 7 H 1.099823 0.000000 8 H 1.098072 1.762309 0.000000 9 C 1.548024 2.160795 2.177946 0.000000 10 H 2.177946 2.515103 3.082538 1.098072 0.000000 11 H 2.160795 3.059560 2.515103 1.099823 1.762309 12 C 2.540288 2.757828 2.771937 1.503808 2.140959 13 H 2.876140 3.177592 2.668596 2.209076 3.095743 14 C 3.597902 3.516189 3.980799 2.521395 2.647340 15 H 3.905095 3.733459 4.531495 2.789960 2.460088 16 H 4.484348 4.333400 4.697913 3.511586 3.731362 11 12 13 14 15 11 H 0.000000 12 C 2.142698 0.000000 13 H 2.556829 1.091888 0.000000 14 C 3.228160 1.333492 2.092831 0.000000 15 H 3.546433 2.118076 3.076105 1.088514 0.000000 16 H 4.140595 2.118800 2.435905 1.086789 1.849681 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.302445 -2.711744 -0.046389 2 1 0 -1.178853 -3.760151 -0.304613 3 1 0 -2.072711 -2.479859 0.686947 4 6 0 -0.555225 -1.757150 -0.601919 5 1 0 0.205745 -2.039549 -1.332258 6 6 0 -0.654305 -0.287972 -0.296736 7 1 0 -0.888410 0.268417 -1.216104 8 1 0 -1.484818 -0.108489 0.398818 9 6 0 0.654305 0.287972 0.296736 10 1 0 1.484818 0.108489 -0.398818 11 1 0 0.888410 -0.268417 1.216104 12 6 0 0.555225 1.757150 0.601919 13 1 0 -0.205745 2.039549 1.332258 14 6 0 1.302445 2.711744 0.046389 15 1 0 2.072711 2.479859 -0.686947 16 1 0 1.178853 3.760151 0.304613 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2552963 1.3355150 1.3152878 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 211.5099516195 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) = -234.611721919 A.U. after 8 cycles Convg = 0.4566D-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 -0.000054893 0.000053859 -0.000009422 2 1 -0.000004320 -0.000042515 0.000019299 3 1 -0.000000518 -0.000023748 0.000011129 4 6 0.000027115 -0.000235210 -0.000073136 5 1 0.000029426 0.000066017 0.000027689 6 6 -0.000177722 0.000262555 -0.000016813 7 1 0.000033097 -0.000050696 0.000020709 8 1 0.000057095 -0.000044093 -0.000000201 9 6 0.000177722 -0.000262555 0.000016813 10 1 -0.000057095 0.000044093 0.000000201 11 1 -0.000033097 0.000050696 -0.000020709 12 6 -0.000027115 0.000235210 0.000073136 13 1 -0.000029426 -0.000066017 -0.000027689 14 6 0.000054893 -0.000053859 0.000009422 15 1 0.000000518 0.000023748 -0.000011129 16 1 0.000004320 0.000042515 -0.000019299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262555 RMS 0.000088126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000181494 RMS 0.000042922 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= -3.30D-06 DEPred=-2.22D-06 R= 1.49D+00 SS= 1.41D+00 RLast= 3.55D-02 DXNew= 5.7125D-01 1.0660D-01 Trust test= 1.49D+00 RLast= 3.55D-02 DXMaxT set to 3.40D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00239 0.00648 0.01704 0.01753 Eigenvalues --- 0.03139 0.03198 0.03198 0.03299 0.04025 Eigenvalues --- 0.04029 0.05277 0.05391 0.09207 0.09338 Eigenvalues --- 0.12843 0.12913 0.15930 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16086 0.21738 0.21942 Eigenvalues --- 0.22000 0.22065 0.27563 0.31460 0.32159 Eigenvalues --- 0.35083 0.35331 0.35424 0.35441 0.36369 Eigenvalues --- 0.36416 0.36649 0.36706 0.36806 0.37746 Eigenvalues --- 0.62905 0.68448 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.81360195D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45346 -0.39929 -0.15567 0.10149 Iteration 1 RMS(Cart)= 0.00261958 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 ClnCor: largest displacement from symmetrization is 1.42D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05373 0.00004 0.00003 0.00007 0.00011 2.05384 R2 2.05699 0.00000 -0.00003 0.00001 -0.00001 2.05698 R3 2.51993 0.00005 0.00028 -0.00025 0.00003 2.51996 R4 2.06337 -0.00002 -0.00009 0.00003 -0.00006 2.06331 R5 2.84179 0.00018 0.00058 0.00012 0.00070 2.84249 R6 2.07836 -0.00005 -0.00014 -0.00001 -0.00015 2.07821 R7 2.07506 -0.00005 -0.00017 0.00000 -0.00017 2.07489 R8 2.92534 0.00009 0.00009 0.00010 0.00018 2.92552 R9 2.07506 -0.00005 -0.00017 0.00000 -0.00017 2.07489 R10 2.07836 -0.00005 -0.00014 -0.00001 -0.00015 2.07821 R11 2.84179 0.00018 0.00058 0.00012 0.00070 2.84249 R12 2.06337 -0.00002 -0.00009 0.00003 -0.00006 2.06331 R13 2.51993 0.00005 0.00028 -0.00025 0.00003 2.51996 R14 2.05699 0.00000 -0.00003 0.00001 -0.00001 2.05698 R15 2.05373 0.00004 0.00003 0.00007 0.00011 2.05384 A1 2.03315 -0.00003 -0.00023 0.00000 -0.00023 2.03292 A2 2.12689 0.00002 -0.00005 0.00013 0.00008 2.12696 A3 2.12314 0.00002 0.00028 -0.00012 0.00016 2.12330 A4 2.07605 0.00007 0.00046 0.00012 0.00058 2.07663 A5 2.18696 0.00000 0.00006 -0.00011 -0.00005 2.18691 A6 2.02010 -0.00007 -0.00051 -0.00002 -0.00053 2.01957 A7 1.91625 -0.00001 -0.00014 -0.00021 -0.00035 1.91590 A8 1.91566 -0.00001 -0.00026 0.00005 -0.00021 1.91545 A9 1.96664 -0.00001 -0.00008 -0.00009 -0.00016 1.96648 A10 1.86066 0.00002 0.00031 0.00023 0.00055 1.86120 A11 1.88830 0.00000 0.00007 0.00006 0.00013 1.88843 A12 1.91316 0.00000 0.00012 -0.00003 0.00009 1.91324 A13 1.91316 0.00000 0.00012 -0.00003 0.00009 1.91324 A14 1.88830 0.00000 0.00007 0.00006 0.00013 1.88843 A15 1.96664 -0.00001 -0.00008 -0.00009 -0.00016 1.96648 A16 1.86066 0.00002 0.00031 0.00023 0.00055 1.86120 A17 1.91566 -0.00001 -0.00026 0.00005 -0.00021 1.91545 A18 1.91625 -0.00001 -0.00014 -0.00021 -0.00035 1.91590 A19 2.02010 -0.00007 -0.00051 -0.00002 -0.00053 2.01957 A20 2.18696 0.00000 0.00006 -0.00011 -0.00005 2.18691 A21 2.07605 0.00007 0.00046 0.00012 0.00058 2.07663 A22 2.12314 0.00002 0.00028 -0.00012 0.00016 2.12330 A23 2.12689 0.00002 -0.00005 0.00013 0.00008 2.12696 A24 2.03315 -0.00003 -0.00023 0.00000 -0.00023 2.03292 D1 -0.00644 0.00001 0.00003 0.00007 0.00010 -0.00634 D2 -3.13474 0.00002 -0.00069 0.00094 0.00025 -3.13449 D3 3.14068 -0.00002 -0.00011 -0.00069 -0.00080 3.13988 D4 0.01238 -0.00001 -0.00082 0.00017 -0.00065 0.01172 D5 -2.11174 0.00000 0.00436 0.00030 0.00465 -2.10709 D6 -0.07189 0.00002 0.00450 0.00049 0.00499 -0.06690 D7 2.06546 0.00001 0.00441 0.00042 0.00484 2.07030 D8 1.04276 0.00001 0.00365 0.00114 0.00479 1.04755 D9 3.08262 0.00002 0.00379 0.00133 0.00512 3.08774 D10 -1.06322 0.00002 0.00371 0.00126 0.00497 -1.05825 D11 1.00283 0.00002 0.00030 0.00002 0.00032 1.00315 D12 -1.01968 -0.00002 -0.00017 -0.00028 -0.00045 -1.02013 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11908 0.00003 0.00047 0.00030 0.00077 -1.11831 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.01968 0.00002 0.00017 0.00028 0.00045 1.02013 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11908 -0.00003 -0.00047 -0.00030 -0.00077 1.11831 D19 -1.00283 -0.00002 -0.00030 -0.00002 -0.00032 -1.00315 D20 1.06322 -0.00002 -0.00371 -0.00126 -0.00497 1.05825 D21 -2.06546 -0.00001 -0.00441 -0.00042 -0.00484 -2.07030 D22 -3.08262 -0.00002 -0.00379 -0.00133 -0.00512 -3.08774 D23 0.07189 -0.00002 -0.00450 -0.00049 -0.00499 0.06690 D24 -1.04276 -0.00001 -0.00365 -0.00114 -0.00479 -1.04755 D25 2.11174 0.00000 -0.00436 -0.00030 -0.00465 2.10709 D26 -0.01238 0.00001 0.00082 -0.00017 0.00065 -0.01172 D27 3.13474 -0.00002 0.00069 -0.00094 -0.00025 3.13449 D28 -3.14068 0.00002 0.00011 0.00069 0.00080 -3.13988 D29 0.00644 -0.00001 -0.00003 -0.00007 -0.00010 0.00634 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.006207 0.001800 NO RMS Displacement 0.002619 0.001200 NO Predicted change in Energy=-6.324754D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303835 -2.712564 -0.047246 2 1 0 -1.179632 -3.761031 -0.305167 3 1 0 -2.075563 -2.480954 0.684627 4 6 0 -0.555058 -1.757948 -0.600672 5 1 0 0.207963 -2.039693 -1.329072 6 6 0 -0.654789 -0.288472 -0.295306 7 1 0 -0.891175 0.267294 -1.214369 8 1 0 -1.483832 -0.109926 0.402103 9 6 0 0.654789 0.288472 0.295306 10 1 0 1.483832 0.109926 -0.402103 11 1 0 0.891175 -0.267294 1.214369 12 6 0 0.555058 1.757948 0.600672 13 1 0 -0.207963 2.039693 1.329072 14 6 0 1.303835 2.712564 0.047246 15 1 0 2.075563 2.480954 -0.684627 16 1 0 1.179632 3.761031 0.305167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086845 0.000000 3 H 1.088506 1.849590 0.000000 4 C 1.333507 2.118905 2.118176 0.000000 5 H 2.093172 2.436556 3.076392 1.091855 0.000000 6 C 2.521710 3.512011 2.790313 1.504179 2.209025 7 H 3.226766 4.139717 3.544267 2.142709 2.558017 8 H 2.647270 3.731399 2.460029 2.141064 3.095664 9 C 3.599967 4.485993 3.908467 2.540539 2.873779 10 H 3.982896 4.699759 4.534637 2.772265 2.666078 11 H 3.519813 4.336292 3.739312 2.758263 3.174471 12 C 4.884747 5.855665 4.989540 3.877771 4.273928 13 H 5.067458 6.104365 4.933507 4.273928 4.886728 14 C 6.020040 6.942567 6.228902 4.884747 5.067458 15 H 6.228902 7.050011 6.612658 4.989540 4.933507 16 H 6.942567 7.906961 7.050011 5.855665 6.104365 6 7 8 9 10 6 C 0.000000 7 H 1.099741 0.000000 8 H 1.097984 1.762532 0.000000 9 C 1.548121 2.160919 2.178032 0.000000 10 H 2.178032 2.514994 3.082549 1.097984 0.000000 11 H 2.160919 3.059628 2.514994 1.099741 1.762532 12 C 2.540539 2.758263 2.772265 1.504179 2.141064 13 H 2.873779 3.174471 2.666078 2.209025 3.095664 14 C 3.599967 3.519813 3.982896 2.521710 2.647270 15 H 3.908467 3.739312 4.534637 2.790313 2.460029 16 H 4.485993 4.336292 4.699759 3.512011 3.731399 11 12 13 14 15 11 H 0.000000 12 C 2.142709 0.000000 13 H 2.558017 1.091855 0.000000 14 C 3.226766 1.333507 2.093172 0.000000 15 H 3.544267 2.118176 3.076392 1.088506 0.000000 16 H 4.139717 2.118905 2.436556 1.086845 1.849590 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303835 -2.712564 -0.047246 2 1 0 -1.179632 -3.761031 -0.305167 3 1 0 -2.075563 -2.480954 0.684627 4 6 0 -0.555058 -1.757948 -0.600672 5 1 0 0.207963 -2.039693 -1.329072 6 6 0 -0.654789 -0.288472 -0.295306 7 1 0 -0.891175 0.267294 -1.214369 8 1 0 -1.483832 -0.109926 0.402103 9 6 0 0.654789 0.288472 0.295306 10 1 0 1.483832 0.109926 -0.402103 11 1 0 0.891175 -0.267294 1.214369 12 6 0 0.555058 1.757948 0.600672 13 1 0 -0.207963 2.039693 1.329072 14 6 0 1.303835 2.712564 0.047246 15 1 0 2.075563 2.480954 -0.684627 16 1 0 1.179632 3.761031 0.305167 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2811824 1.3346356 1.3142168 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 211.4826773811 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) = -234.611722616 A.U. after 7 cycles Convg = 0.6943D-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 0.000019270 0.000004908 -0.000002464 2 1 -0.000009893 -0.000003911 0.000001099 3 1 -0.000009059 0.000001970 -0.000003926 4 6 0.000007236 -0.000022475 0.000022345 5 1 0.000001766 0.000007239 -0.000005202 6 6 -0.000020260 0.000021532 -0.000013758 7 1 0.000006974 0.000004429 -0.000000670 8 1 0.000004516 -0.000003918 -0.000003447 9 6 0.000020260 -0.000021532 0.000013758 10 1 -0.000004516 0.000003918 0.000003447 11 1 -0.000006974 -0.000004429 0.000000670 12 6 -0.000007236 0.000022475 -0.000022345 13 1 -0.000001766 -0.000007239 0.000005202 14 6 -0.000019270 -0.000004908 0.000002464 15 1 0.000009059 -0.000001970 0.000003926 16 1 0.000009893 0.000003911 -0.000001099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022475 RMS 0.000011061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000013161 RMS 0.000005567 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= -6.97D-07 DEPred=-6.32D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.72D-02 DXMaxT set to 3.40D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00242 0.00648 0.01705 0.01769 Eigenvalues --- 0.03139 0.03198 0.03198 0.03350 0.04028 Eigenvalues --- 0.04030 0.04827 0.05391 0.09227 0.09337 Eigenvalues --- 0.12842 0.12936 0.14632 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.16108 0.21588 0.21943 Eigenvalues --- 0.22000 0.22046 0.27294 0.30138 0.31460 Eigenvalues --- 0.35056 0.35331 0.35417 0.35424 0.36369 Eigenvalues --- 0.36424 0.36649 0.36710 0.36806 0.37829 Eigenvalues --- 0.62905 0.68060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.66150152D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89343 0.20362 -0.12393 0.02308 0.00379 Iteration 1 RMS(Cart)= 0.00007251 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 6.81D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05384 0.00000 0.00001 0.00000 0.00001 2.05385 R2 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R3 2.51996 0.00000 0.00003 -0.00004 -0.00001 2.51995 R4 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 R5 2.84249 0.00001 0.00004 0.00002 0.00005 2.84254 R6 2.07821 0.00000 -0.00002 0.00001 -0.00001 2.07820 R7 2.07489 0.00000 -0.00001 -0.00001 -0.00002 2.07487 R8 2.92552 0.00000 0.00002 0.00001 0.00002 2.92555 R9 2.07489 0.00000 -0.00001 -0.00001 -0.00002 2.07487 R10 2.07821 0.00000 -0.00002 0.00001 -0.00001 2.07820 R11 2.84249 0.00001 0.00004 0.00002 0.00005 2.84254 R12 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 R13 2.51996 0.00000 0.00003 -0.00004 -0.00001 2.51995 R14 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R15 2.05384 0.00000 0.00001 0.00000 0.00001 2.05385 A1 2.03292 -0.00001 -0.00002 -0.00002 -0.00004 2.03287 A2 2.12696 0.00001 -0.00001 0.00008 0.00007 2.12703 A3 2.12330 0.00000 0.00003 -0.00006 -0.00003 2.12327 A4 2.07663 0.00001 0.00006 0.00002 0.00008 2.07671 A5 2.18691 0.00000 -0.00002 0.00001 -0.00001 2.18690 A6 2.01957 -0.00001 -0.00004 -0.00003 -0.00006 2.01950 A7 1.91590 0.00001 0.00001 0.00006 0.00008 1.91598 A8 1.91545 0.00000 0.00001 -0.00003 -0.00003 1.91542 A9 1.96648 -0.00001 -0.00008 0.00000 -0.00008 1.96640 A10 1.86120 0.00000 0.00007 0.00000 0.00007 1.86127 A11 1.88843 0.00000 0.00001 -0.00002 -0.00001 1.88841 A12 1.91324 0.00000 0.00000 -0.00001 -0.00001 1.91323 A13 1.91324 0.00000 0.00000 -0.00001 -0.00001 1.91323 A14 1.88843 0.00000 0.00001 -0.00002 -0.00001 1.88841 A15 1.96648 -0.00001 -0.00008 0.00000 -0.00008 1.96640 A16 1.86120 0.00000 0.00007 0.00000 0.00007 1.86127 A17 1.91545 0.00000 0.00001 -0.00003 -0.00003 1.91542 A18 1.91590 0.00001 0.00001 0.00006 0.00008 1.91598 A19 2.01957 -0.00001 -0.00004 -0.00003 -0.00006 2.01950 A20 2.18691 0.00000 -0.00002 0.00001 -0.00001 2.18690 A21 2.07663 0.00001 0.00006 0.00002 0.00008 2.07671 A22 2.12330 0.00000 0.00003 -0.00006 -0.00003 2.12327 A23 2.12696 0.00001 -0.00001 0.00008 0.00007 2.12703 A24 2.03292 -0.00001 -0.00002 -0.00002 -0.00004 2.03287 D1 -0.00634 0.00000 -0.00001 0.00001 0.00000 -0.00634 D2 -3.13449 -0.00001 -0.00017 -0.00004 -0.00020 -3.13469 D3 3.13988 0.00001 0.00015 0.00010 0.00024 3.14012 D4 0.01172 0.00000 -0.00001 0.00005 0.00004 0.01177 D5 -2.10709 0.00000 -0.00014 0.00006 -0.00007 -2.10717 D6 -0.06690 0.00001 -0.00004 0.00008 0.00004 -0.06687 D7 2.07030 0.00000 -0.00010 0.00004 -0.00006 2.07024 D8 1.04755 -0.00001 -0.00029 0.00002 -0.00027 1.04728 D9 3.08774 0.00000 -0.00019 0.00003 -0.00016 3.08758 D10 -1.05825 0.00000 -0.00025 0.00000 -0.00025 -1.05850 D11 1.00315 0.00000 0.00005 0.00005 0.00010 1.00325 D12 -1.02013 0.00000 -0.00004 0.00007 0.00003 -1.02010 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11831 0.00000 0.00008 -0.00002 0.00007 -1.11824 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02013 0.00000 0.00004 -0.00007 -0.00003 1.02010 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11831 0.00000 -0.00008 0.00002 -0.00007 1.11824 D19 -1.00315 0.00000 -0.00005 -0.00005 -0.00010 -1.00325 D20 1.05825 0.00000 0.00025 0.00000 0.00025 1.05850 D21 -2.07030 0.00000 0.00010 -0.00004 0.00006 -2.07024 D22 -3.08774 0.00000 0.00019 -0.00003 0.00016 -3.08758 D23 0.06690 -0.00001 0.00004 -0.00008 -0.00004 0.06687 D24 -1.04755 0.00001 0.00029 -0.00002 0.00027 -1.04728 D25 2.10709 0.00000 0.00014 -0.00006 0.00007 2.10717 D26 -0.01172 0.00000 0.00001 -0.00005 -0.00004 -0.01177 D27 3.13449 0.00001 0.00017 0.00004 0.00020 3.13469 D28 -3.13988 -0.00001 -0.00015 -0.00010 -0.00024 -3.14012 D29 0.00634 0.00000 0.00001 -0.00001 0.00000 0.00634 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000180 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-1.274077D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0997 -DE/DX = 0.0 ! ! R7 R(6,8) 1.098 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5481 -DE/DX = 0.0 ! ! R9 R(9,10) 1.098 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0997 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4775 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.866 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.6561 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9824 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.3009 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7126 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7729 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7472 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.671 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6392 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.1989 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.6209 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.6209 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.1989 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.671 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6392 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7472 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7729 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7126 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.3009 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9824 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6561 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.866 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4775 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.3631 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.5931 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.9017 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.6717 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -120.7276 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -3.8333 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 118.6193 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 60.02 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 176.9143 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -60.6331 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 57.4764 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.4492 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -64.0744 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 180.0 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.4492 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 180.0 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 64.0744 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -57.4764 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.6331 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -118.6193 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -176.9143 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 3.8333 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -60.02 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 120.7276 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.6717 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.5931 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9017 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.3631 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303835 -2.712564 -0.047246 2 1 0 -1.179632 -3.761031 -0.305167 3 1 0 -2.075563 -2.480954 0.684627 4 6 0 -0.555058 -1.757948 -0.600672 5 1 0 0.207963 -2.039693 -1.329072 6 6 0 -0.654789 -0.288472 -0.295306 7 1 0 -0.891175 0.267294 -1.214369 8 1 0 -1.483832 -0.109926 0.402103 9 6 0 0.654789 0.288472 0.295306 10 1 0 1.483832 0.109926 -0.402103 11 1 0 0.891175 -0.267294 1.214369 12 6 0 0.555058 1.757948 0.600672 13 1 0 -0.207963 2.039693 1.329072 14 6 0 1.303835 2.712564 0.047246 15 1 0 2.075563 2.480954 -0.684627 16 1 0 1.179632 3.761031 0.305167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086845 0.000000 3 H 1.088506 1.849590 0.000000 4 C 1.333507 2.118905 2.118176 0.000000 5 H 2.093172 2.436556 3.076392 1.091855 0.000000 6 C 2.521710 3.512011 2.790313 1.504179 2.209025 7 H 3.226766 4.139717 3.544267 2.142709 2.558017 8 H 2.647270 3.731399 2.460029 2.141064 3.095664 9 C 3.599967 4.485993 3.908467 2.540539 2.873779 10 H 3.982896 4.699759 4.534637 2.772265 2.666078 11 H 3.519813 4.336292 3.739312 2.758263 3.174471 12 C 4.884747 5.855665 4.989540 3.877771 4.273928 13 H 5.067458 6.104365 4.933507 4.273928 4.886728 14 C 6.020040 6.942567 6.228902 4.884747 5.067458 15 H 6.228902 7.050011 6.612658 4.989540 4.933507 16 H 6.942567 7.906961 7.050011 5.855665 6.104365 6 7 8 9 10 6 C 0.000000 7 H 1.099741 0.000000 8 H 1.097984 1.762532 0.000000 9 C 1.548121 2.160919 2.178032 0.000000 10 H 2.178032 2.514994 3.082549 1.097984 0.000000 11 H 2.160919 3.059628 2.514994 1.099741 1.762532 12 C 2.540539 2.758263 2.772265 1.504179 2.141064 13 H 2.873779 3.174471 2.666078 2.209025 3.095664 14 C 3.599967 3.519813 3.982896 2.521710 2.647270 15 H 3.908467 3.739312 4.534637 2.790313 2.460029 16 H 4.485993 4.336292 4.699759 3.512011 3.731399 11 12 13 14 15 11 H 0.000000 12 C 2.142709 0.000000 13 H 2.558017 1.091855 0.000000 14 C 3.226766 1.333507 2.093172 0.000000 15 H 3.544267 2.118176 3.076392 1.088506 0.000000 16 H 4.139717 2.118905 2.436556 1.086845 1.849590 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303835 -2.712564 -0.047246 2 1 0 -1.179632 -3.761031 -0.305167 3 1 0 -2.075563 -2.480954 0.684627 4 6 0 -0.555058 -1.757948 -0.600672 5 1 0 0.207963 -2.039693 -1.329072 6 6 0 -0.654789 -0.288472 -0.295306 7 1 0 -0.891175 0.267294 -1.214369 8 1 0 -1.483832 -0.109926 0.402103 9 6 0 0.654789 0.288472 0.295306 10 1 0 1.483832 0.109926 -0.402103 11 1 0 0.891175 -0.267294 1.214369 12 6 0 0.555058 1.757948 0.600672 13 1 0 -0.207963 2.039693 1.329072 14 6 0 1.303835 2.712564 0.047246 15 1 0 2.075563 2.480954 -0.684627 16 1 0 1.179632 3.761031 0.305167 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2811824 1.3346356 1.3142168 ********************************************************************** 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 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80863 -0.76793 -0.70914 -0.63052 Alpha occ. eigenvalues -- -0.55582 -0.54728 -0.47483 -0.45811 -0.43916 Alpha occ. eigenvalues -- -0.40101 -0.39954 -0.38022 -0.35060 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01996 0.02739 0.10997 0.11369 0.12809 Alpha virt. eigenvalues -- 0.14704 0.15084 0.15793 0.18785 0.18829 Alpha virt. eigenvalues -- 0.19133 0.20592 0.24364 0.29687 0.31244 Alpha virt. eigenvalues -- 0.37523 0.37741 0.48793 0.51649 0.53035 Alpha virt. eigenvalues -- 0.53182 0.54842 0.58048 0.60564 0.60756 Alpha virt. eigenvalues -- 0.65084 0.66980 0.67847 0.68781 0.70387 Alpha virt. eigenvalues -- 0.74653 0.76283 0.79370 0.83497 0.84897 Alpha virt. eigenvalues -- 0.86696 0.87551 0.90044 0.90130 0.93153 Alpha virt. eigenvalues -- 0.93339 0.95925 0.96570 0.99384 1.10446 Alpha virt. eigenvalues -- 1.17497 1.18901 1.30469 1.30961 1.33672 Alpha virt. eigenvalues -- 1.37825 1.47367 1.48767 1.60919 1.62168 Alpha virt. eigenvalues -- 1.67723 1.71127 1.75438 1.85550 1.90201 Alpha virt. eigenvalues -- 1.91172 1.94107 1.98924 1.99923 2.01711 Alpha virt. eigenvalues -- 2.08910 2.13622 2.20151 2.23351 2.25386 Alpha virt. eigenvalues -- 2.34886 2.35735 2.41832 2.46359 2.51942 Alpha virt. eigenvalues -- 2.59873 2.61713 2.78466 2.78806 2.85135 Alpha virt. eigenvalues -- 2.93638 4.10562 4.12832 4.18609 4.32150 Alpha virt. eigenvalues -- 4.39382 4.51480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007095 0.365374 0.368716 0.684992 -0.047493 -0.032350 2 H 0.365374 0.568439 -0.043776 -0.024691 -0.008204 0.004903 3 H 0.368716 -0.043776 0.574889 -0.035265 0.006120 -0.012405 4 C 0.684992 -0.024691 -0.035265 4.770277 0.367107 0.388357 5 H -0.047493 -0.008204 0.006120 0.367107 0.610174 -0.056910 6 C -0.032350 0.004903 -0.012405 0.388357 -0.056910 5.054606 7 H 0.000814 -0.000207 0.000154 -0.032397 -0.001957 0.363119 8 H -0.006767 0.000054 0.007085 -0.037933 0.005400 0.367799 9 C -0.001589 -0.000103 0.000191 -0.041030 -0.002107 0.351907 10 H 0.000083 0.000005 0.000020 -0.002062 0.004042 -0.038429 11 H 0.001647 -0.000051 0.000065 0.000498 -0.000168 -0.043985 12 C -0.000045 0.000002 -0.000008 0.003959 0.000030 -0.041030 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002107 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001589 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C 0.000814 -0.006767 -0.001589 0.000083 0.001647 -0.000045 2 H -0.000207 0.000054 -0.000103 0.000005 -0.000051 0.000002 3 H 0.000154 0.007085 0.000191 0.000020 0.000065 -0.000008 4 C -0.032397 -0.037933 -0.041030 -0.002062 0.000498 0.003959 5 H -0.001957 0.005400 -0.002107 0.004042 -0.000168 0.000030 6 C 0.363119 0.367799 0.351907 -0.038429 -0.043985 -0.041030 7 H 0.596246 -0.035515 -0.043985 -0.004589 0.006297 0.000498 8 H -0.035515 0.597669 -0.038429 0.005347 -0.004589 -0.002062 9 C -0.043985 -0.038429 5.054606 0.367799 0.363119 0.388357 10 H -0.004589 0.005347 0.367799 0.597669 -0.035515 -0.037933 11 H 0.006297 -0.004589 0.363119 -0.035515 0.596246 -0.032397 12 C 0.000498 -0.002062 0.388357 -0.037933 -0.032397 4.770277 13 H -0.000168 0.004042 -0.056910 0.005400 -0.001957 0.367107 14 C 0.001647 0.000083 -0.032350 -0.006767 0.000814 0.684992 15 H 0.000065 0.000020 -0.012405 0.007085 0.000154 -0.035265 16 H -0.000051 0.000005 0.004903 0.000054 -0.000207 -0.024691 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002107 -0.001589 0.000191 -0.000103 7 H -0.000168 0.001647 0.000065 -0.000051 8 H 0.004042 0.000083 0.000020 0.000005 9 C -0.056910 -0.032350 -0.012405 0.004903 10 H 0.005400 -0.006767 0.007085 0.000054 11 H -0.001957 0.000814 0.000154 -0.000207 12 C 0.367107 0.684992 -0.035265 -0.024691 13 H 0.610174 -0.047493 0.006120 -0.008204 14 C -0.047493 5.007095 0.368716 0.365374 15 H 0.006120 0.368716 0.574889 -0.043776 16 H -0.008204 0.365374 -0.043776 0.568439 Mulliken atomic charges: 1 1 C -0.340477 2 H 0.138254 3 H 0.134212 4 C -0.041790 5 H 0.123960 6 C -0.301976 7 H 0.150028 8 H 0.137789 9 C -0.301976 10 H 0.137789 11 H 0.150028 12 C -0.041790 13 H 0.123960 14 C -0.340477 15 H 0.134212 16 H 0.138254 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.068011 4 C 0.082169 6 C -0.014159 9 C -0.014159 12 C 0.082169 14 C -0.068011 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.3456 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6317 YY= -37.7570 ZZ= -38.3298 XY= -0.4276 XZ= -2.5788 YZ= 0.3150 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3922 YY= 0.4825 ZZ= -0.0903 XY= -0.4276 XZ= -2.5788 YZ= 0.3150 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= -272.7135 YYYY= -849.5843 ZZZZ= -102.6584 XXXY= -189.8997 XXXZ= -26.4059 YYYX= -172.2705 YYYZ= -33.8993 ZZZX= -17.1843 ZZZY= -48.2211 XXYY= -198.2274 XXZZ= -63.2718 YYZZ= -173.8941 XXYZ= -27.1920 YYXZ= -15.6502 ZZXY= -67.7841 N-N= 2.114826773811D+02 E-N=-9.649318564474D+02 KE= 2.322230333766D+02 Symmetry AG KE= 1.176806535466D+02 Symmetry AU KE= 1.145423798300D+02 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\07-Mar-201 3\0\\# opt b3lyp/6-31g(d) geom=connectivity\\1,5-hexadiene anti2 secon d optimisation\\0,1\C,-1.3038350572,-2.7125640275,-0.0472455996\H,-1.1 796322131,-3.7610305077,-0.3051672718\H,-2.0755632796,-2.4809539513,0. 6846274309\C,-0.5550583509,-1.7579476832,-0.6006723845\H,0.2079630729, -2.0396930257,-1.3290718134\C,-0.6547888757,-0.2884715033,-0.295305652 9\H,-0.8911745354,0.2672938342,-1.2143690785\H,-1.4838315439,-0.109925 6646,0.4021029824\C,0.6547888757,0.2884715033,0.2953056529\H,1.4838315 439,0.1099256646,-0.4021029824\H,0.8911745354,-0.2672938342,1.21436907 85\C,0.5550583509,1.7579476832,0.6006723845\H,-0.2079630729,2.03969302 57,1.3290718134\C,1.3038350572,2.7125640275,0.0472455996\H,2.075563279 6,2.4809539513,-0.6846274309\H,1.1796322131,3.7610305077,0.3051672718\ \Version=EM64L-G09RevC.01\State=1-AG\HF=-234.6117226\RMSD=6.943e-09\RM SF=1.106e-05\Dipole=0.,0.,0.\Quadrupole=-0.2915709,0.3587297,-0.067158 8,-0.3179371,-1.917302,0.2341803\PG=CI [X(C6H10)]\\@ IF I HAVE SEEN FARTHER, IT IS BY STANDING ON THE SHOULDERS OF GIANTS. -- SIR ISAAC NEWTON Job cpu time: 0 days 0 hours 3 minutes 26.4 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 7 18:01:01 2013.