Entering Link 1 = C:\G09W\l1.exe PID= 3180. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\cjl10\3rdyearlab\Anti\antiCiCL.chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.41654 1.58074 -0.68586 C 2.41654 -1.58074 0.68586 C 1.53513 -1.1567 -0.19477 C 0.7601 0.1333 -0.08511 C -0.7601 -0.1333 0.08511 C -1.53513 1.1567 0.19477 H -2.9316 2.51499 -0.56743 H 2.9316 -2.51499 0.56743 H 1.31489 -1.75784 -1.06074 H 1.12136 0.7118 0.75842 H -1.12136 -0.7118 -0.75842 H -1.31489 1.75784 1.06074 H -2.66257 1.0089 -1.56183 H 2.66257 -1.0089 1.56183 H -0.90419 -0.72972 0.98064 H 0.90419 0.72972 -0.98064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3161 estimate D2E/DX2 ! ! R2 R(1,7) 1.0734 estimate D2E/DX2 ! ! R3 R(1,13) 1.0746 estimate D2E/DX2 ! ! R4 R(2,3) 1.3161 estimate D2E/DX2 ! ! R5 R(2,8) 1.0734 estimate D2E/DX2 ! ! R6 R(2,14) 1.0746 estimate D2E/DX2 ! ! R7 R(3,4) 1.5089 estimate D2E/DX2 ! ! R8 R(3,9) 1.0769 estimate D2E/DX2 ! ! R9 R(4,5) 1.5528 estimate D2E/DX2 ! ! R10 R(4,10) 1.0848 estimate D2E/DX2 ! ! R11 R(4,16) 1.0856 estimate D2E/DX2 ! ! R12 R(5,6) 1.5089 estimate D2E/DX2 ! ! R13 R(5,11) 1.0848 estimate D2E/DX2 ! ! R14 R(5,15) 1.0856 estimate D2E/DX2 ! ! R15 R(6,12) 1.0769 estimate D2E/DX2 ! ! A1 A(6,1,7) 121.8675 estimate D2E/DX2 ! ! A2 A(6,1,13) 121.8227 estimate D2E/DX2 ! ! A3 A(7,1,13) 116.3095 estimate D2E/DX2 ! ! A4 A(3,2,8) 121.8675 estimate D2E/DX2 ! ! A5 A(3,2,14) 121.8227 estimate D2E/DX2 ! ! A6 A(8,2,14) 116.3095 estimate D2E/DX2 ! ! A7 A(2,3,4) 124.8058 estimate D2E/DX2 ! ! A8 A(2,3,9) 119.6797 estimate D2E/DX2 ! ! A9 A(4,3,9) 115.5065 estimate D2E/DX2 ! ! A10 A(3,4,5) 111.3488 estimate D2E/DX2 ! ! A11 A(3,4,10) 109.9612 estimate D2E/DX2 ! ! A12 A(3,4,16) 109.9726 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.4122 estimate D2E/DX2 ! ! A14 A(5,4,16) 108.3445 estimate D2E/DX2 ! ! A15 A(10,4,16) 107.715 estimate D2E/DX2 ! ! A16 A(4,5,6) 111.3488 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.4122 estimate D2E/DX2 ! ! A18 A(4,5,15) 108.3445 estimate D2E/DX2 ! ! A19 A(6,5,11) 109.9612 estimate D2E/DX2 ! ! A20 A(6,5,15) 109.9726 estimate D2E/DX2 ! ! A21 A(11,5,15) 107.715 estimate D2E/DX2 ! ! A22 A(1,6,5) 124.8058 estimate D2E/DX2 ! ! A23 A(1,6,12) 119.6797 estimate D2E/DX2 ! ! A24 A(5,6,12) 115.5065 estimate D2E/DX2 ! ! D1 D(7,1,6,5) -179.1081 estimate D2E/DX2 ! ! D2 D(7,1,6,12) -0.1899 estimate D2E/DX2 ! ! D3 D(13,1,6,5) 1.0921 estimate D2E/DX2 ! ! D4 D(13,1,6,12) -179.9897 estimate D2E/DX2 ! ! D5 D(8,2,3,4) 179.1081 estimate D2E/DX2 ! ! D6 D(8,2,3,9) 0.1899 estimate D2E/DX2 ! ! D7 D(14,2,3,4) -1.0921 estimate D2E/DX2 ! ! D8 D(14,2,3,9) 179.9897 estimate D2E/DX2 ! ! D9 D(2,3,4,5) -114.6688 estimate D2E/DX2 ! ! D10 D(2,3,4,10) 6.7722 estimate D2E/DX2 ! ! D11 D(2,3,4,16) 125.2258 estimate D2E/DX2 ! ! D12 D(9,3,4,5) 64.2899 estimate D2E/DX2 ! ! D13 D(9,3,4,10) -174.2691 estimate D2E/DX2 ! ! D14 D(9,3,4,16) -55.8156 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D16 D(3,4,5,11) -58.2398 estimate D2E/DX2 ! ! D17 D(3,4,5,15) 58.9374 estimate D2E/DX2 ! ! D18 D(10,4,5,6) 58.2398 estimate D2E/DX2 ! ! D19 D(10,4,5,11) 180.0 estimate D2E/DX2 ! ! D20 D(10,4,5,15) -62.8228 estimate D2E/DX2 ! ! D21 D(16,4,5,6) -58.9374 estimate D2E/DX2 ! ! D22 D(16,4,5,11) 62.8228 estimate D2E/DX2 ! ! D23 D(16,4,5,15) 180.0 estimate D2E/DX2 ! ! D24 D(4,5,6,1) 114.6688 estimate D2E/DX2 ! ! D25 D(4,5,6,12) -64.2899 estimate D2E/DX2 ! ! D26 D(11,5,6,1) -6.7722 estimate D2E/DX2 ! ! D27 D(11,5,6,12) 174.2691 estimate D2E/DX2 ! ! D28 D(15,5,6,1) -125.2258 estimate D2E/DX2 ! ! D29 D(15,5,6,12) 55.8156 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.416537 1.580738 -0.685858 2 6 0 2.416537 -1.580738 0.685858 3 6 0 1.535129 -1.156702 -0.194775 4 6 0 0.760095 0.133303 -0.085114 5 6 0 -0.760095 -0.133303 0.085114 6 6 0 -1.535129 1.156702 0.194775 7 1 0 -2.931602 2.514991 -0.567430 8 1 0 2.931602 -2.514991 0.567430 9 1 0 1.314889 -1.757840 -1.060738 10 1 0 1.121356 0.711804 0.758421 11 1 0 -1.121356 -0.711804 -0.758421 12 1 0 -1.314889 1.757840 1.060738 13 1 0 -2.662570 1.008901 -1.561835 14 1 0 2.662570 -1.008901 1.561835 15 1 0 -0.904194 -0.729722 0.980636 16 1 0 0.904194 0.729722 -0.980636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.935919 0.000000 3 C 4.832225 1.316131 0.000000 4 C 3.542168 2.505221 1.508912 0.000000 5 C 2.505221 3.542168 2.528584 1.552751 0.000000 6 C 1.316131 4.832225 3.863944 2.528584 1.508912 7 H 1.073381 6.851884 5.794125 4.419694 3.486361 8 H 6.851884 1.073381 2.091900 3.486361 4.419694 9 H 5.020974 2.072581 1.076924 2.199104 2.873614 10 H 3.918887 2.634105 2.138014 1.084769 2.169656 11 H 2.634105 3.918887 2.751825 2.169656 1.084769 12 H 2.072581 5.020974 4.265380 2.873614 2.199104 13 H 1.074646 6.128269 4.917252 3.829101 2.763418 14 H 6.128269 1.074646 2.092521 2.763418 3.829101 15 H 3.225307 3.440695 2.741204 2.156501 1.085559 16 H 3.440695 3.225307 2.138749 1.085559 2.156501 6 7 8 9 10 6 C 0.000000 7 H 2.091900 0.000000 8 H 5.794125 7.808059 0.000000 9 H 4.265380 6.044264 2.416189 0.000000 10 H 2.751825 4.629885 3.704818 3.073424 0.000000 11 H 2.138014 3.704818 4.629885 2.668497 3.058959 12 H 1.076924 2.416189 6.044264 4.876105 2.668497 13 H 2.092521 1.824698 6.945959 4.870948 4.448590 14 H 4.917252 6.945959 1.824698 3.042210 2.445740 15 H 2.138749 4.127354 4.251031 3.185681 2.496043 16 H 2.741204 4.251031 4.127354 2.522508 1.752655 11 12 13 14 15 11 H 0.000000 12 H 3.073424 0.000000 13 H 2.445740 3.042210 0.000000 14 H 4.448590 4.870948 6.495072 0.000000 15 H 1.752655 2.522508 3.546668 3.624575 0.000000 16 H 2.496043 3.185681 3.624575 3.546668 3.040860 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.416537 1.580738 -0.685858 2 6 0 2.416537 -1.580738 0.685858 3 6 0 1.535129 -1.156702 -0.194775 4 6 0 0.760095 0.133303 -0.085114 5 6 0 -0.760095 -0.133303 0.085114 6 6 0 -1.535129 1.156702 0.194775 7 1 0 -2.931602 2.514991 -0.567430 8 1 0 2.931602 -2.514991 0.567430 9 1 0 1.314889 -1.757840 -1.060738 10 1 0 1.121356 0.711804 0.758421 11 1 0 -1.121356 -0.711804 -0.758421 12 1 0 -1.314889 1.757840 1.060738 13 1 0 -2.662570 1.008901 -1.561835 14 1 0 2.662570 -1.008901 1.561835 15 1 0 -0.904194 -0.729722 0.980636 16 1 0 0.904194 0.729722 -0.980636 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053250 1.3639166 1.3466840 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 213.0976919167 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=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609560598 A.U. after 12 cycles Convg = 0.9419D-08 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18343 -10.18325 -10.18230 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81017 -0.77125 -0.71180 -0.63158 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47883 -0.46003 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40158 -0.38038 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32613 -0.26174 -0.24779 Alpha virt. eigenvalues -- 0.02333 0.03337 0.11078 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15106 0.15611 0.16311 0.19169 0.19232 Alpha virt. eigenvalues -- 0.19683 0.20900 0.24102 0.29671 0.31578 Alpha virt. eigenvalues -- 0.37757 0.38181 0.48661 0.50988 0.53037 Alpha virt. eigenvalues -- 0.53212 0.54912 0.58120 0.60414 0.60608 Alpha virt. eigenvalues -- 0.65290 0.67155 0.68470 0.69643 0.70106 Alpha virt. eigenvalues -- 0.75212 0.76898 0.79560 0.84319 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88791 0.90952 0.91332 0.94480 Alpha virt. eigenvalues -- 0.94559 0.96766 0.97902 1.00198 1.11372 Alpha virt. eigenvalues -- 1.18441 1.19747 1.31240 1.32494 1.34806 Alpha virt. eigenvalues -- 1.37441 1.47135 1.49152 1.60034 1.61917 Alpha virt. eigenvalues -- 1.68260 1.71869 1.75977 1.84561 1.91066 Alpha virt. eigenvalues -- 1.92667 1.95285 2.00604 2.00715 2.02947 Alpha virt. eigenvalues -- 2.10832 2.14557 2.21391 2.25220 2.26409 Alpha virt. eigenvalues -- 2.37023 2.38052 2.43405 2.47895 2.51597 Alpha virt. eigenvalues -- 2.61164 2.64069 2.79178 2.80635 2.87305 Alpha virt. eigenvalues -- 2.94869 4.11924 4.14382 4.19009 4.33367 Alpha virt. eigenvalues -- 4.40022 4.51779 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993781 -0.000002 -0.000024 -0.002433 -0.032569 0.696099 2 C -0.000002 4.993781 0.696099 -0.032569 -0.002433 -0.000024 3 C -0.000024 0.696099 4.758264 0.389225 -0.043158 0.004246 4 C -0.002433 -0.032569 0.389225 5.051688 0.355098 -0.043158 5 C -0.032569 -0.002433 -0.043158 0.355098 5.051688 0.389225 6 C 0.696099 -0.000024 0.004246 -0.043158 0.389225 4.758264 7 H 0.366703 0.000000 0.000002 -0.000113 0.005339 -0.024940 8 H 0.000000 0.366703 -0.024940 0.005339 -0.000113 0.000002 9 H 0.000001 -0.049099 0.368930 -0.057391 -0.001888 0.000007 10 H 0.000078 -0.007221 -0.037346 0.369327 -0.038305 -0.002163 11 H -0.007221 0.000078 -0.002163 -0.038305 0.369327 -0.037346 12 H -0.049099 0.000001 0.000007 -0.001888 -0.057391 0.368930 13 H 0.370517 0.000000 -0.000013 0.000234 -0.013614 -0.035492 14 H 0.000000 0.370517 -0.035492 -0.013614 0.000234 -0.000013 15 H 0.001488 0.002030 0.000363 -0.043131 0.364678 -0.031328 16 H 0.002030 0.001488 -0.031328 0.364678 -0.043131 0.000363 7 8 9 10 11 12 1 C 0.366703 0.000000 0.000001 0.000078 -0.007221 -0.049099 2 C 0.000000 0.366703 -0.049099 -0.007221 0.000078 0.000001 3 C 0.000002 -0.024940 0.368930 -0.037346 -0.002163 0.000007 4 C -0.000113 0.005339 -0.057391 0.369327 -0.038305 -0.001888 5 C 0.005339 -0.000113 -0.001888 -0.038305 0.369327 -0.057391 6 C -0.024940 0.000002 0.000007 -0.002163 -0.037346 0.368930 7 H 0.570545 0.000000 0.000000 0.000005 0.000047 -0.008985 8 H 0.000000 0.570545 -0.008985 0.000047 0.000005 0.000000 9 H 0.000000 -0.008985 0.610600 0.005550 0.003952 0.000006 10 H 0.000005 0.000047 0.005550 0.594845 0.005537 0.003952 11 H 0.000047 0.000005 0.003952 0.005537 0.594845 0.005550 12 H -0.008985 0.000000 0.000006 0.003952 0.005550 0.610600 13 H -0.045747 0.000000 0.000000 0.000025 0.007242 0.006652 14 H 0.000000 -0.045747 0.006652 0.007242 0.000025 0.000000 15 H -0.000224 -0.000066 -0.000183 -0.004714 -0.035774 -0.002379 16 H -0.000066 -0.000224 -0.002379 -0.035774 -0.004714 -0.000183 13 14 15 16 1 C 0.370517 0.000000 0.001488 0.002030 2 C 0.000000 0.370517 0.002030 0.001488 3 C -0.000013 -0.035492 0.000363 -0.031328 4 C 0.000234 -0.013614 -0.043131 0.364678 5 C -0.013614 0.000234 0.364678 -0.043131 6 C -0.035492 -0.000013 -0.031328 0.000363 7 H -0.045747 0.000000 -0.000224 -0.000066 8 H 0.000000 -0.045747 -0.000066 -0.000224 9 H 0.000000 0.006652 -0.000183 -0.002379 10 H 0.000025 0.007242 -0.004714 -0.035774 11 H 0.007242 0.000025 -0.035774 -0.004714 12 H 0.006652 0.000000 -0.002379 -0.000183 13 H 0.575949 0.000000 0.000174 0.000101 14 H 0.000000 0.575949 0.000101 0.000174 15 H 0.000174 0.000101 0.592117 0.006385 16 H 0.000101 0.000174 0.006385 0.592117 Mulliken atomic charges: 1 1 C -0.339349 2 C -0.339349 3 C -0.042672 4 C -0.302987 5 C -0.302987 6 C -0.042672 7 H 0.137434 8 H 0.137434 9 H 0.124226 10 H 0.138913 11 H 0.138913 12 H 0.124226 13 H 0.133971 14 H 0.133971 15 H 0.150465 16 H 0.150465 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067945 2 C -0.067945 3 C 0.081554 4 C -0.013609 5 C -0.013609 6 C 0.081554 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.1604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9453 YY= -37.6441 ZZ= -36.8036 XY= -0.7393 XZ= 1.3746 YZ= 1.4352 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8143 YY= 0.4869 ZZ= 1.3274 XY= -0.7393 XZ= 1.3746 YZ= 1.4352 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= -785.1601 YYYY= -368.8512 ZZZZ= -116.1221 XXXY= 205.8722 XXXZ= -39.9869 YYYX= 198.6222 YYYZ= 40.4280 ZZZX= -56.8785 ZZZY= 35.6964 XXYY= -168.0908 XXZZ= -138.4460 YYZZ= -83.8533 XXYZ= 5.3170 YYXZ= -21.6196 ZZXY= 73.0202 N-N= 2.130976919167D+02 E-N=-9.683959740865D+02 KE= 2.325013753160D+02 Symmetry AG KE= 1.178149098820D+02 Symmetry AU KE= 1.146864654341D+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 -0.008064501 0.004921911 -0.007008414 2 6 0.008064501 -0.004921911 0.007008414 3 6 -0.011715795 0.015796786 -0.005469466 4 6 -0.005283981 -0.014581714 0.000677802 5 6 0.005283981 0.014581714 -0.000677802 6 6 0.011715795 -0.015796786 0.005469466 7 1 -0.004881900 0.008743557 0.000884224 8 1 0.004881900 -0.008743557 -0.000884224 9 1 -0.002031125 -0.006029845 -0.008062632 10 1 0.003293393 0.004808764 0.005901841 11 1 -0.003293393 -0.004808764 -0.005901841 12 1 0.002031125 0.006029845 0.008062632 13 1 -0.002322274 -0.005392698 -0.008110784 14 1 0.002322274 0.005392698 0.008110784 15 1 -0.001244968 -0.005308230 0.006520014 16 1 0.001244968 0.005308230 -0.006520014 ------------------------------------------------------------------- Cartesian Forces: Max 0.015796786 RMS 0.007199401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022404300 RMS 0.005335054 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=-4.26966070D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02377769 RMS(Int)= 0.00008524 Iteration 2 RMS(Cart)= 0.00008855 RMS(Int)= 0.00001708 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001708 ClnCor: largest displacement from symmetrization is 1.20D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48713 0.02240 0.00000 0.03538 0.03538 2.52250 R2 2.02840 0.01005 0.00000 0.02700 0.02700 2.05539 R3 2.03079 0.01001 0.00000 0.02699 0.02699 2.05778 R4 2.48713 0.02240 0.00000 0.03538 0.03538 2.52250 R5 2.02840 0.01005 0.00000 0.02700 0.02700 2.05539 R6 2.03079 0.01001 0.00000 0.02699 0.02699 2.05778 R7 2.85143 -0.00055 0.00000 -0.00171 -0.00171 2.84972 R8 2.03509 0.01027 0.00000 0.02790 0.02790 2.06299 R9 2.93427 0.00018 0.00000 0.00065 0.00065 2.93493 R10 2.04992 0.00825 0.00000 0.02302 0.02302 2.07293 R11 2.05141 0.00846 0.00000 0.02366 0.02366 2.07507 R12 2.85143 -0.00055 0.00000 -0.00171 -0.00171 2.84972 R13 2.04992 0.00825 0.00000 0.02302 0.02302 2.07293 R14 2.05141 0.00846 0.00000 0.02366 0.02366 2.07507 R15 2.03509 0.01027 0.00000 0.02790 0.02790 2.06299 A1 2.12699 0.00032 0.00000 0.00192 0.00192 2.12891 A2 2.12621 -0.00020 0.00000 -0.00120 -0.00120 2.12501 A3 2.02998 -0.00012 0.00000 -0.00072 -0.00072 2.02926 A4 2.12699 0.00032 0.00000 0.00192 0.00192 2.12891 A5 2.12621 -0.00020 0.00000 -0.00120 -0.00120 2.12501 A6 2.02998 -0.00012 0.00000 -0.00072 -0.00072 2.02926 A7 2.17827 0.00167 0.00000 0.00745 0.00745 2.18572 A8 2.08880 -0.00114 0.00000 -0.00561 -0.00561 2.08319 A9 2.01597 -0.00053 0.00000 -0.00187 -0.00187 2.01410 A10 1.94340 0.00303 0.00000 0.01631 0.01627 1.95968 A11 1.91918 -0.00117 0.00000 -0.00401 -0.00408 1.91510 A12 1.91938 -0.00058 0.00000 -0.00086 -0.00087 1.91852 A13 1.90960 -0.00027 0.00000 0.00221 0.00218 1.91179 A14 1.89097 -0.00103 0.00000 -0.00468 -0.00470 1.88627 A15 1.87998 -0.00008 0.00000 -0.00981 -0.00983 1.87015 A16 1.94340 0.00303 0.00000 0.01631 0.01627 1.95968 A17 1.90960 -0.00027 0.00000 0.00221 0.00218 1.91179 A18 1.89097 -0.00103 0.00000 -0.00468 -0.00470 1.88627 A19 1.91918 -0.00117 0.00000 -0.00401 -0.00408 1.91510 A20 1.91938 -0.00058 0.00000 -0.00086 -0.00087 1.91852 A21 1.87998 -0.00008 0.00000 -0.00981 -0.00983 1.87015 A22 2.17827 0.00167 0.00000 0.00745 0.00745 2.18572 A23 2.08880 -0.00114 0.00000 -0.00561 -0.00561 2.08319 A24 2.01597 -0.00053 0.00000 -0.00187 -0.00187 2.01410 D1 -3.12603 0.00007 0.00000 0.00245 0.00245 -3.12358 D2 -0.00331 0.00003 0.00000 0.00034 0.00034 -0.00298 D3 0.01906 0.00009 0.00000 0.00296 0.00296 0.02202 D4 -3.14141 0.00005 0.00000 0.00085 0.00085 -3.14056 D5 3.12603 -0.00007 0.00000 -0.00245 -0.00245 3.12358 D6 0.00331 -0.00003 0.00000 -0.00034 -0.00034 0.00298 D7 -0.01906 -0.00009 0.00000 -0.00296 -0.00296 -0.02202 D8 3.14141 -0.00005 0.00000 -0.00085 -0.00085 3.14056 D9 -2.00135 -0.00029 0.00000 -0.01151 -0.01149 -2.01284 D10 0.11820 0.00060 0.00000 -0.00061 -0.00062 0.11758 D11 2.18560 -0.00057 0.00000 -0.01562 -0.01562 2.16998 D12 1.12207 -0.00033 0.00000 -0.01358 -0.01357 1.10850 D13 -3.04157 0.00055 0.00000 -0.00268 -0.00270 -3.04427 D14 -0.97417 -0.00062 0.00000 -0.01769 -0.01770 -0.99186 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01648 0.00034 0.00000 0.00715 0.00719 -1.00929 D17 1.02865 -0.00049 0.00000 -0.00602 -0.00599 1.02266 D18 1.01648 -0.00034 0.00000 -0.00715 -0.00719 1.00929 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.09646 -0.00083 0.00000 -0.01317 -0.01318 -1.10965 D21 -1.02865 0.00049 0.00000 0.00602 0.00599 -1.02266 D22 1.09646 0.00083 0.00000 0.01317 0.01318 1.10965 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 2.00135 0.00029 0.00000 0.01151 0.01149 2.01284 D25 -1.12207 0.00033 0.00000 0.01358 0.01357 -1.10850 D26 -0.11820 -0.00060 0.00000 0.00061 0.00062 -0.11758 D27 3.04157 -0.00055 0.00000 0.00268 0.00270 3.04427 D28 -2.18560 0.00057 0.00000 0.01562 0.01562 -2.16998 D29 0.97417 0.00062 0.00000 0.01769 0.01770 0.99186 Item Value Threshold Converged? Maximum Force 0.022404 0.000450 NO RMS Force 0.005335 0.000300 NO Maximum Displacement 0.070696 0.001800 NO RMS Displacement 0.023743 0.001200 NO Predicted change in Energy=-2.161609D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.443502 1.594068 -0.693930 2 6 0 2.443502 -1.594068 0.693930 3 6 0 1.542508 -1.161604 -0.190951 4 6 0 0.762318 0.124161 -0.080523 5 6 0 -0.762318 -0.124161 0.080523 6 6 0 -1.542508 1.161604 0.190951 7 1 0 -2.964839 2.540503 -0.569475 8 1 0 2.964839 -2.540503 0.569475 9 1 0 1.315886 -1.773111 -1.066443 10 1 0 1.130763 0.708836 0.771358 11 1 0 -1.130763 -0.708836 -0.771358 12 1 0 -1.315886 1.773111 1.066443 13 1 0 -2.699981 1.015462 -1.580045 14 1 0 2.699981 -1.015462 1.580045 15 1 0 -0.915036 -0.733058 0.981468 16 1 0 0.915036 0.733058 -0.981468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.997764 0.000000 3 C 4.871858 1.334851 0.000000 4 C 3.579689 2.525563 1.508007 0.000000 5 C 2.525563 3.579689 2.542088 1.553098 0.000000 6 C 1.334851 4.871858 3.880783 2.542088 1.508007 7 H 1.087667 6.923945 5.845088 4.468722 3.517674 8 H 6.923945 1.087667 2.121940 3.517674 4.468722 9 H 5.060599 2.098210 1.091689 2.208646 2.890242 10 H 3.963089 2.651914 2.143389 1.096949 2.180571 11 H 2.651914 3.963089 2.772770 2.180571 1.096949 12 H 2.098210 5.060599 4.285325 2.890242 2.208646 13 H 1.088929 6.199679 4.966681 3.876918 2.794775 14 H 6.199679 1.088929 2.120737 2.794775 3.876918 15 H 3.249413 3.479050 2.756400 2.162444 1.098080 16 H 3.479050 3.249413 2.146715 1.098080 2.162444 6 7 8 9 10 6 C 0.000000 7 H 2.121940 0.000000 8 H 5.845088 7.891445 0.000000 9 H 4.285325 6.097446 2.446255 0.000000 10 H 2.772770 4.682605 3.736682 3.093839 0.000000 11 H 2.143389 3.736682 4.682605 2.684371 3.082898 12 H 1.091689 2.446255 6.097446 4.904194 2.684371 13 H 2.120737 1.848553 7.025347 4.916006 4.505298 14 H 4.966681 7.025347 1.848553 3.081177 2.467716 15 H 2.146715 4.162129 4.300002 3.201978 2.511672 16 H 2.756400 4.300002 4.162129 2.539446 1.766217 11 12 13 14 15 11 H 0.000000 12 H 3.093839 0.000000 13 H 2.467716 3.081177 0.000000 14 H 4.505298 4.916006 6.578025 0.000000 15 H 1.766217 2.539446 3.578365 3.675104 0.000000 16 H 2.511672 3.201978 3.675104 3.578365 3.058067 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.443502 1.594068 -0.693930 2 6 0 2.443502 -1.594068 0.693930 3 6 0 1.542508 -1.161604 -0.190951 4 6 0 0.762318 0.124161 -0.080523 5 6 0 -0.762318 -0.124161 0.080523 6 6 0 -1.542508 1.161604 0.190951 7 1 0 -2.964839 2.540503 -0.569475 8 1 0 2.964839 -2.540503 0.569475 9 1 0 1.315886 -1.773111 -1.066443 10 1 0 1.130763 0.708836 0.771358 11 1 0 -1.130763 -0.708836 -0.771358 12 1 0 -1.315886 1.773111 1.066443 13 1 0 -2.699981 1.015462 -1.580045 14 1 0 2.699981 -1.015462 1.580045 15 1 0 -0.915036 -0.733058 0.981468 16 1 0 0.915036 0.733058 -0.981468 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8662591 1.3406036 1.3225243 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 211.4108615911 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=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611626353 A.U. after 11 cycles Convg = 0.4481D-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 0.000548012 0.000066038 0.001007488 2 6 -0.000548012 -0.000066038 -0.001007488 3 6 -0.000209755 0.001726398 0.001142250 4 6 -0.001049361 -0.003419970 0.000438164 5 6 0.001049361 0.003419970 -0.000438164 6 6 0.000209755 -0.001726398 -0.001142250 7 1 0.000290788 -0.000464808 0.000272336 8 1 -0.000290788 0.000464808 -0.000272336 9 1 0.000354230 -0.000610255 0.000314206 10 1 0.000132333 0.000593678 0.000115371 11 1 -0.000132333 -0.000593678 -0.000115371 12 1 -0.000354230 0.000610255 -0.000314206 13 1 0.000324553 -0.000056184 0.000293230 14 1 -0.000324553 0.000056184 -0.000293230 15 1 -0.000489487 -0.000598804 0.000207725 16 1 0.000489487 0.000598804 -0.000207725 ------------------------------------------------------------------- Cartesian Forces: Max 0.003419970 RMS 0.000931591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001984897 RMS 0.000583209 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.07D-03 DEPred=-2.16D-03 R= 9.56D-01 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3515D-01 Trust test= 9.56D-01 RLast= 1.12D-01 DXMaxT set to 3.35D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01713 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04087 Eigenvalues --- 0.04089 0.05359 0.05417 0.09243 0.09253 Eigenvalues --- 0.12788 0.12804 0.15914 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21832 0.21955 Eigenvalues --- 0.22001 0.22002 0.27331 0.30851 0.31460 Eigenvalues --- 0.34869 0.35331 0.35391 0.35424 0.36369 Eigenvalues --- 0.36371 0.36649 0.36699 0.36806 0.37722 Eigenvalues --- 0.62905 0.67138 RFO step: Lambda=-9.78617347D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01815. Iteration 1 RMS(Cart)= 0.00863401 RMS(Int)= 0.00003261 Iteration 2 RMS(Cart)= 0.00004493 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 ClnCor: largest displacement from symmetrization is 1.48D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52250 -0.00198 -0.00064 -0.00174 -0.00238 2.52012 R2 2.05539 -0.00051 -0.00049 -0.00033 -0.00082 2.05457 R3 2.05778 -0.00029 -0.00049 0.00026 -0.00023 2.05754 R4 2.52250 -0.00198 -0.00064 -0.00174 -0.00238 2.52012 R5 2.05539 -0.00051 -0.00049 -0.00033 -0.00082 2.05457 R6 2.05778 -0.00029 -0.00049 0.00026 -0.00023 2.05754 R7 2.84972 -0.00186 0.00003 -0.00586 -0.00583 2.84389 R8 2.06299 0.00002 -0.00051 0.00112 0.00061 2.06360 R9 2.93493 -0.00153 -0.00001 -0.00547 -0.00548 2.92945 R10 2.07293 0.00045 -0.00042 0.00213 0.00171 2.07465 R11 2.07507 0.00057 -0.00043 0.00249 0.00206 2.07713 R12 2.84972 -0.00186 0.00003 -0.00586 -0.00583 2.84389 R13 2.07293 0.00045 -0.00042 0.00213 0.00171 2.07465 R14 2.07507 0.00057 -0.00043 0.00249 0.00206 2.07713 R15 2.06299 0.00002 -0.00051 0.00112 0.00061 2.06360 A1 2.12891 -0.00020 -0.00003 -0.00114 -0.00117 2.12774 A2 2.12501 -0.00024 0.00002 -0.00152 -0.00150 2.12350 A3 2.02926 0.00044 0.00001 0.00265 0.00267 2.03193 A4 2.12891 -0.00020 -0.00003 -0.00114 -0.00117 2.12774 A5 2.12501 -0.00024 0.00002 -0.00152 -0.00150 2.12350 A6 2.02926 0.00044 0.00001 0.00265 0.00267 2.03193 A7 2.18572 0.00003 -0.00014 0.00043 0.00030 2.18602 A8 2.08319 -0.00078 0.00010 -0.00495 -0.00485 2.07834 A9 2.01410 0.00075 0.00003 0.00457 0.00461 2.01870 A10 1.95968 0.00036 -0.00030 0.00339 0.00309 1.96277 A11 1.91510 0.00004 0.00007 0.00133 0.00140 1.91651 A12 1.91852 -0.00021 0.00002 -0.00118 -0.00117 1.91735 A13 1.91179 -0.00010 -0.00004 0.00031 0.00027 1.91205 A14 1.88627 0.00012 0.00009 0.00112 0.00120 1.88747 A15 1.87015 -0.00024 0.00018 -0.00540 -0.00522 1.86493 A16 1.95968 0.00036 -0.00030 0.00339 0.00309 1.96277 A17 1.91179 -0.00010 -0.00004 0.00031 0.00027 1.91205 A18 1.88627 0.00012 0.00009 0.00112 0.00120 1.88747 A19 1.91510 0.00004 0.00007 0.00133 0.00140 1.91651 A20 1.91852 -0.00021 0.00002 -0.00118 -0.00117 1.91735 A21 1.87015 -0.00024 0.00018 -0.00540 -0.00522 1.86493 A22 2.18572 0.00003 -0.00014 0.00043 0.00030 2.18602 A23 2.08319 -0.00078 0.00010 -0.00495 -0.00485 2.07834 A24 2.01410 0.00075 0.00003 0.00457 0.00461 2.01870 D1 -3.12358 -0.00017 -0.00004 -0.00578 -0.00582 -3.12940 D2 -0.00298 -0.00010 -0.00001 -0.00237 -0.00238 -0.00535 D3 0.02202 -0.00008 -0.00005 -0.00313 -0.00318 0.01885 D4 -3.14056 -0.00001 -0.00002 0.00029 0.00027 -3.14029 D5 3.12358 0.00017 0.00004 0.00578 0.00582 3.12940 D6 0.00298 0.00010 0.00001 0.00237 0.00238 0.00535 D7 -0.02202 0.00008 0.00005 0.00313 0.00318 -0.01885 D8 3.14056 0.00001 0.00002 -0.00029 -0.00027 3.14029 D9 -2.01284 -0.00010 0.00021 -0.01725 -0.01705 -2.02989 D10 0.11758 0.00005 0.00001 -0.01360 -0.01359 0.10399 D11 2.16998 -0.00034 0.00028 -0.02009 -0.01981 2.15018 D12 1.10850 -0.00004 0.00025 -0.01405 -0.01381 1.09469 D13 -3.04427 0.00011 0.00005 -0.01041 -0.01035 -3.05462 D14 -0.99186 -0.00029 0.00032 -0.01689 -0.01657 -1.00843 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00929 0.00023 -0.00013 0.00421 0.00408 -1.00520 D17 1.02266 -0.00004 0.00011 -0.00143 -0.00132 1.02134 D18 1.00929 -0.00023 0.00013 -0.00421 -0.00408 1.00520 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.10965 -0.00027 0.00024 -0.00564 -0.00540 -1.11505 D21 -1.02266 0.00004 -0.00011 0.00143 0.00132 -1.02134 D22 1.10965 0.00027 -0.00024 0.00564 0.00540 1.11505 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 2.01284 0.00010 -0.00021 0.01725 0.01705 2.02989 D25 -1.10850 0.00004 -0.00025 0.01405 0.01381 -1.09469 D26 -0.11758 -0.00005 -0.00001 0.01360 0.01359 -0.10399 D27 3.04427 -0.00011 -0.00005 0.01041 0.01035 3.05462 D28 -2.16998 0.00034 -0.00028 0.02009 0.01981 -2.15018 D29 0.99186 0.00029 -0.00032 0.01689 0.01657 1.00843 Item Value Threshold Converged? Maximum Force 0.001985 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.018728 0.001800 NO RMS Displacement 0.008635 0.001200 NO Predicted change in Energy=-5.047599D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.445750 1.593033 -0.692509 2 6 0 2.445750 -1.593033 0.692509 3 6 0 1.538765 -1.163794 -0.185899 4 6 0 0.762012 0.120395 -0.074979 5 6 0 -0.762012 -0.120395 0.074979 6 6 0 -1.538765 1.163794 0.185899 7 1 0 -2.968239 2.537773 -0.563876 8 1 0 2.968239 -2.537773 0.563876 9 1 0 1.310232 -1.780975 -1.057307 10 1 0 1.127727 0.703708 0.780172 11 1 0 -1.127727 -0.703708 -0.780172 12 1 0 -1.310232 1.780975 1.057307 13 1 0 -2.706778 1.011289 -1.575082 14 1 0 2.706778 -1.011289 1.575082 15 1 0 -0.924946 -0.733966 0.972286 16 1 0 0.924946 0.733966 -0.972286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.999672 0.000000 3 C 4.871664 1.333593 0.000000 4 C 3.583259 2.521874 1.504922 0.000000 5 C 2.521874 3.583259 2.539747 1.550198 0.000000 6 C 1.333593 4.871664 3.876479 2.539747 1.504922 7 H 1.087233 6.924835 5.844446 4.471857 3.513038 8 H 6.924835 1.087233 2.119759 3.513038 4.471857 9 H 5.062056 2.094416 1.092012 2.209235 2.886830 10 H 3.966034 2.649508 2.142385 1.097856 2.178889 11 H 2.649508 3.966034 2.770383 2.178889 1.097856 12 H 2.094416 5.062056 4.281823 2.886830 2.209235 13 H 1.088805 6.202662 4.968446 3.882847 2.790256 14 H 6.202662 1.088805 2.118624 2.790256 3.882847 15 H 3.240265 3.489680 2.756088 2.161603 1.099171 16 H 3.489680 3.240265 2.143986 1.099171 2.161603 6 7 8 9 10 6 C 0.000000 7 H 2.119759 0.000000 8 H 5.844446 7.891436 0.000000 9 H 4.281823 6.099211 2.439255 0.000000 10 H 2.770383 4.684784 3.733828 3.095689 0.000000 11 H 2.142385 3.733828 4.684784 2.679730 3.082624 12 H 1.092012 2.439255 6.099211 4.901623 2.679730 13 H 2.118624 1.849609 7.026863 4.919471 4.510572 14 H 4.968446 7.026863 1.849609 3.077698 2.463027 15 H 2.143986 4.152002 4.310152 3.195543 2.513421 16 H 2.756088 4.310152 4.152002 2.545703 1.764411 11 12 13 14 15 11 H 0.000000 12 H 3.095689 0.000000 13 H 2.463027 3.077698 0.000000 14 H 4.510572 4.919471 6.581865 0.000000 15 H 1.764411 2.545703 3.565099 3.691841 0.000000 16 H 2.513421 3.195543 3.691841 3.565099 3.059133 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.445750 1.593033 -0.692509 2 6 0 2.445750 -1.593033 0.692509 3 6 0 1.538765 -1.163794 -0.185899 4 6 0 0.762012 0.120395 -0.074979 5 6 0 -0.762012 -0.120395 0.074979 6 6 0 -1.538765 1.163794 0.185899 7 1 0 -2.968239 2.537773 -0.563876 8 1 0 2.968239 -2.537773 0.563876 9 1 0 1.310232 -1.780975 -1.057307 10 1 0 1.127727 0.703708 0.780172 11 1 0 -1.127727 -0.703708 -0.780172 12 1 0 -1.310232 1.780975 1.057307 13 1 0 -2.706778 1.011289 -1.575082 14 1 0 2.706778 -1.011289 1.575082 15 1 0 -0.924946 -0.733966 0.972286 16 1 0 0.924946 0.733966 -0.972286 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0064796 1.3408430 1.3220304 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 211.5628429591 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) 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=19759383. SCF Done: E(RB3LYP) = -234.611692864 A.U. after 8 cycles Convg = 0.8849D-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 -0.000267023 0.000107321 0.000073488 2 6 0.000267023 -0.000107321 -0.000073488 3 6 -0.000077295 0.000437059 0.000106652 4 6 -0.000515126 -0.000983337 0.000110872 5 6 0.000515126 0.000983337 -0.000110872 6 6 0.000077295 -0.000437059 -0.000106652 7 1 0.000134548 -0.000211952 0.000038453 8 1 -0.000134548 0.000211952 -0.000038453 9 1 0.000026423 -0.000109479 0.000235094 10 1 0.000029741 0.000069776 -0.000076005 11 1 -0.000029741 -0.000069776 0.000076005 12 1 -0.000026423 0.000109479 -0.000235094 13 1 0.000122763 0.000097737 0.000128153 14 1 -0.000122763 -0.000097737 -0.000128153 15 1 -0.000176426 -0.000192686 -0.000040158 16 1 0.000176426 0.000192686 0.000040158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000983337 RMS 0.000273564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000408667 RMS 0.000140918 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= -6.65D-05 DEPred=-5.05D-05 R= 1.32D+00 SS= 1.41D+00 RLast= 5.83D-02 DXNew= 5.6365D-01 1.7479D-01 Trust test= 1.32D+00 RLast= 5.83D-02 DXMaxT set to 3.35D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00480 0.00648 0.01703 0.01707 Eigenvalues --- 0.03147 0.03198 0.03198 0.03219 0.04058 Eigenvalues --- 0.04059 0.04977 0.05405 0.09181 0.09292 Eigenvalues --- 0.12814 0.12881 0.15538 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16043 0.21255 0.21947 Eigenvalues --- 0.22000 0.22025 0.27153 0.31460 0.31801 Eigenvalues --- 0.35052 0.35331 0.35424 0.35483 0.36369 Eigenvalues --- 0.36433 0.36649 0.36712 0.36806 0.37332 Eigenvalues --- 0.62905 0.68145 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.58993518D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49285 -0.49285 Iteration 1 RMS(Cart)= 0.01094472 RMS(Int)= 0.00004262 Iteration 2 RMS(Cart)= 0.00006026 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000273 ClnCor: largest displacement from symmetrization is 1.56D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52012 -0.00016 -0.00117 0.00084 -0.00033 2.51979 R2 2.05457 -0.00024 -0.00040 -0.00040 -0.00081 2.05376 R3 2.05754 -0.00019 -0.00012 -0.00040 -0.00051 2.05703 R4 2.52012 -0.00016 -0.00117 0.00084 -0.00033 2.51979 R5 2.05457 -0.00024 -0.00040 -0.00040 -0.00081 2.05376 R6 2.05754 -0.00019 -0.00012 -0.00040 -0.00051 2.05703 R7 2.84389 -0.00031 -0.00287 0.00052 -0.00235 2.84154 R8 2.06360 -0.00013 0.00030 -0.00043 -0.00013 2.06347 R9 2.92945 -0.00041 -0.00270 -0.00032 -0.00302 2.92643 R10 2.07465 -0.00001 0.00084 -0.00039 0.00046 2.07510 R11 2.07713 0.00010 0.00102 -0.00002 0.00099 2.07813 R12 2.84389 -0.00031 -0.00287 0.00052 -0.00235 2.84154 R13 2.07465 -0.00001 0.00084 -0.00039 0.00046 2.07510 R14 2.07713 0.00010 0.00102 -0.00002 0.00099 2.07813 R15 2.06360 -0.00013 0.00030 -0.00043 -0.00013 2.06347 A1 2.12774 -0.00007 -0.00058 -0.00022 -0.00079 2.12694 A2 2.12350 -0.00001 -0.00074 0.00041 -0.00033 2.12317 A3 2.03193 0.00008 0.00131 -0.00018 0.00113 2.03306 A4 2.12774 -0.00007 -0.00058 -0.00022 -0.00079 2.12694 A5 2.12350 -0.00001 -0.00074 0.00041 -0.00033 2.12317 A6 2.03193 0.00008 0.00131 -0.00018 0.00113 2.03306 A7 2.18602 0.00017 0.00015 0.00114 0.00128 2.18730 A8 2.07834 -0.00025 -0.00239 -0.00047 -0.00287 2.07548 A9 2.01870 0.00008 0.00227 -0.00066 0.00161 2.02031 A10 1.96277 0.00032 0.00152 0.00207 0.00359 1.96635 A11 1.91651 -0.00011 0.00069 -0.00101 -0.00032 1.91618 A12 1.91735 -0.00010 -0.00057 -0.00006 -0.00064 1.91672 A13 1.91205 -0.00003 0.00013 0.00038 0.00051 1.91256 A14 1.88747 -0.00004 0.00059 -0.00016 0.00043 1.88790 A15 1.86493 -0.00007 -0.00257 -0.00138 -0.00396 1.86097 A16 1.96277 0.00032 0.00152 0.00207 0.00359 1.96635 A17 1.91205 -0.00003 0.00013 0.00038 0.00051 1.91256 A18 1.88747 -0.00004 0.00059 -0.00016 0.00043 1.88790 A19 1.91651 -0.00011 0.00069 -0.00101 -0.00032 1.91618 A20 1.91735 -0.00010 -0.00057 -0.00006 -0.00064 1.91672 A21 1.86493 -0.00007 -0.00257 -0.00138 -0.00396 1.86097 A22 2.18602 0.00017 0.00015 0.00114 0.00128 2.18730 A23 2.07834 -0.00025 -0.00239 -0.00047 -0.00287 2.07548 A24 2.01870 0.00008 0.00227 -0.00066 0.00161 2.02031 D1 -3.12940 -0.00004 -0.00287 0.00010 -0.00277 -3.13217 D2 -0.00535 -0.00002 -0.00117 0.00029 -0.00089 -0.00624 D3 0.01885 -0.00007 -0.00157 -0.00222 -0.00378 0.01506 D4 -3.14029 -0.00005 0.00013 -0.00203 -0.00190 3.14099 D5 3.12940 0.00004 0.00287 -0.00010 0.00277 3.13217 D6 0.00535 0.00002 0.00117 -0.00029 0.00089 0.00624 D7 -0.01885 0.00007 0.00157 0.00222 0.00378 -0.01506 D8 3.14029 0.00005 -0.00013 0.00203 0.00190 -3.14099 D9 -2.02989 -0.00008 -0.00840 -0.01215 -0.02056 -2.05045 D10 0.10399 0.00002 -0.00670 -0.01097 -0.01767 0.08632 D11 2.15018 -0.00018 -0.00976 -0.01328 -0.02304 2.12713 D12 1.09469 -0.00007 -0.00680 -0.01197 -0.01877 1.07592 D13 -3.05462 0.00003 -0.00510 -0.01078 -0.01588 -3.07050 D14 -1.00843 -0.00017 -0.00817 -0.01309 -0.02125 -1.02968 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00520 0.00006 0.00201 0.00039 0.00241 -1.00279 D17 1.02134 -0.00006 -0.00065 -0.00114 -0.00179 1.01955 D18 1.00520 -0.00006 -0.00201 -0.00039 -0.00241 1.00279 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.11505 -0.00011 -0.00266 -0.00153 -0.00420 -1.11925 D21 -1.02134 0.00006 0.00065 0.00114 0.00179 -1.01955 D22 1.11505 0.00011 0.00266 0.00153 0.00420 1.11925 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 2.02989 0.00008 0.00840 0.01215 0.02056 2.05045 D25 -1.09469 0.00007 0.00680 0.01197 0.01877 -1.07592 D26 -0.10399 -0.00002 0.00670 0.01097 0.01767 -0.08632 D27 3.05462 -0.00003 0.00510 0.01078 0.01588 3.07050 D28 -2.15018 0.00018 0.00976 0.01328 0.02304 -2.12713 D29 1.00843 0.00017 0.00817 0.01309 0.02125 1.02968 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.025719 0.001800 NO RMS Displacement 0.010938 0.001200 NO Predicted change in Energy=-1.569638D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.452731 1.593104 -0.691386 2 6 0 2.452731 -1.593104 0.691386 3 6 0 1.537280 -1.167206 -0.179568 4 6 0 0.762407 0.116635 -0.068352 5 6 0 -0.762407 -0.116635 0.068352 6 6 0 -1.537280 1.167206 0.179568 7 1 0 -2.974336 2.537427 -0.559747 8 1 0 2.974336 -2.537427 0.559747 9 1 0 1.302775 -1.789441 -1.045690 10 1 0 1.124570 0.696193 0.791163 11 1 0 -1.124570 -0.696193 -0.791163 12 1 0 -1.302775 1.789441 1.045690 13 1 0 -2.720388 1.009048 -1.570105 14 1 0 2.720388 -1.009048 1.570105 15 1 0 -0.935991 -0.735417 0.960713 16 1 0 0.935991 0.735417 -0.960713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.010619 0.000000 3 C 4.878674 1.333417 0.000000 4 C 3.592387 2.521429 1.503677 0.000000 5 C 2.521429 3.592387 2.540418 1.548599 0.000000 6 C 1.333417 4.878674 3.877032 2.540418 1.503677 7 H 1.086805 6.933951 5.850087 4.479392 3.511578 8 H 6.933951 1.086805 2.118778 3.511578 4.479392 9 H 5.066653 2.092458 1.091941 2.209143 2.881726 10 H 3.974857 2.648556 2.141239 1.098096 2.178034 11 H 2.648556 3.974857 2.771525 2.178034 1.098096 12 H 2.092458 5.066653 4.278893 2.881726 2.209143 13 H 1.088535 6.216647 4.979700 3.896347 2.790231 14 H 6.216647 1.088535 2.118045 2.790231 3.896347 15 H 3.232947 3.505938 2.757490 2.160908 1.099697 16 H 3.505938 3.232947 2.142828 1.099697 2.160908 6 7 8 9 10 6 C 0.000000 7 H 2.118778 0.000000 8 H 5.850087 7.898993 0.000000 9 H 4.278893 6.103409 2.435370 0.000000 10 H 2.771525 4.692135 3.732490 3.095830 0.000000 11 H 2.141239 3.732490 4.692135 2.674319 3.082390 12 H 1.091941 2.435370 6.103409 4.896035 2.674319 13 H 2.118045 1.849663 7.038723 4.928731 4.522960 14 H 4.979700 7.038723 1.849663 3.075877 2.461957 15 H 2.142828 4.144654 4.324196 3.185702 2.514791 16 H 2.757490 4.324196 4.144654 2.552775 1.762433 11 12 13 14 15 11 H 0.000000 12 H 3.095830 0.000000 13 H 2.461957 3.075877 0.000000 14 H 4.522960 4.928731 6.598156 0.000000 15 H 1.762433 2.552775 3.554191 3.716899 0.000000 16 H 2.514791 3.185702 3.716899 3.554191 3.059339 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.452731 1.593104 -0.691386 2 6 0 2.452731 -1.593104 0.691386 3 6 0 1.537280 -1.167206 -0.179568 4 6 0 0.762407 0.116635 -0.068352 5 6 0 -0.762407 -0.116635 0.068352 6 6 0 -1.537280 1.167206 0.179568 7 1 0 -2.974336 2.537427 -0.559747 8 1 0 2.974336 -2.537427 0.559747 9 1 0 1.302775 -1.789441 -1.045690 10 1 0 1.124570 0.696193 0.791163 11 1 0 -1.124570 -0.696193 -0.791163 12 1 0 -1.302775 1.789441 1.045690 13 1 0 -2.720388 1.009048 -1.570105 14 1 0 2.720388 -1.009048 1.570105 15 1 0 -0.935991 -0.735417 0.960713 16 1 0 0.935991 0.735417 -0.960713 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1659950 1.3374555 1.3178667 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 211.5439728586 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=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611711224 A.U. after 9 cycles Convg = 0.7387D-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 -0.000085510 -0.000104035 -0.000089282 2 6 0.000085510 0.000104035 0.000089282 3 6 0.000024540 -0.000315676 -0.000078101 4 6 -0.000092637 0.000430980 -0.000008254 5 6 0.000092637 -0.000430980 0.000008254 6 6 -0.000024540 0.000315676 0.000078101 7 1 -0.000034961 0.000010310 -0.000004574 8 1 0.000034961 -0.000010310 0.000004574 9 1 -0.000095254 0.000055157 0.000024004 10 1 -0.000033938 -0.000090271 -0.000008235 11 1 0.000033938 0.000090271 0.000008235 12 1 0.000095254 -0.000055157 -0.000024004 13 1 -0.000022876 0.000045055 -0.000025954 14 1 0.000022876 -0.000045055 0.000025954 15 1 -0.000031921 0.000063943 -0.000030120 16 1 0.000031921 -0.000063943 0.000030120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430980 RMS 0.000122390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000215092 RMS 0.000060268 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= -1.84D-05 DEPred=-1.57D-05 R= 1.17D+00 SS= 1.41D+00 RLast= 6.97D-02 DXNew= 5.6365D-01 2.0920D-01 Trust test= 1.17D+00 RLast= 6.97D-02 DXMaxT set to 3.35D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00330 0.00648 0.01693 0.01704 Eigenvalues --- 0.03128 0.03198 0.03198 0.03222 0.04028 Eigenvalues --- 0.04031 0.05394 0.05411 0.09197 0.09333 Eigenvalues --- 0.12841 0.12907 0.15919 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16871 0.21806 0.21943 Eigenvalues --- 0.22000 0.22017 0.27173 0.31460 0.33599 Eigenvalues --- 0.35259 0.35331 0.35424 0.35755 0.36369 Eigenvalues --- 0.36508 0.36649 0.36744 0.36806 0.37480 Eigenvalues --- 0.62905 0.69542 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.30535531D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34801 -0.46123 0.11322 Iteration 1 RMS(Cart)= 0.00574749 RMS(Int)= 0.00001104 Iteration 2 RMS(Cart)= 0.00001629 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 ClnCor: largest displacement from symmetrization is 3.70D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51979 0.00015 0.00015 -0.00003 0.00012 2.51991 R2 2.05376 0.00003 -0.00019 0.00017 -0.00002 2.05375 R3 2.05703 0.00000 -0.00015 0.00011 -0.00004 2.05699 R4 2.51979 0.00015 0.00015 -0.00003 0.00012 2.51991 R5 2.05376 0.00003 -0.00019 0.00017 -0.00002 2.05375 R6 2.05703 0.00000 -0.00015 0.00011 -0.00004 2.05699 R7 2.84154 0.00022 -0.00016 0.00035 0.00019 2.84172 R8 2.06347 -0.00003 -0.00012 0.00008 -0.00003 2.06344 R9 2.92643 -0.00001 -0.00043 -0.00035 -0.00078 2.92565 R10 2.07510 -0.00006 -0.00004 0.00001 -0.00003 2.07507 R11 2.07813 -0.00005 0.00011 -0.00003 0.00009 2.07821 R12 2.84154 0.00022 -0.00016 0.00035 0.00019 2.84172 R13 2.07510 -0.00006 -0.00004 0.00001 -0.00003 2.07507 R14 2.07813 -0.00005 0.00011 -0.00003 0.00009 2.07821 R15 2.06347 -0.00003 -0.00012 0.00008 -0.00003 2.06344 A1 2.12694 -0.00002 -0.00014 -0.00018 -0.00033 2.12661 A2 2.12317 0.00007 0.00006 0.00033 0.00039 2.12356 A3 2.03306 -0.00005 0.00009 -0.00015 -0.00006 2.03300 A4 2.12694 -0.00002 -0.00014 -0.00018 -0.00033 2.12661 A5 2.12317 0.00007 0.00006 0.00033 0.00039 2.12356 A6 2.03306 -0.00005 0.00009 -0.00015 -0.00006 2.03300 A7 2.18730 0.00000 0.00041 -0.00025 0.00016 2.18746 A8 2.07548 0.00010 -0.00045 0.00061 0.00016 2.07564 A9 2.02031 -0.00010 0.00004 -0.00034 -0.00030 2.02001 A10 1.96635 -0.00005 0.00090 -0.00074 0.00016 1.96651 A11 1.91618 0.00000 -0.00027 0.00010 -0.00017 1.91601 A12 1.91672 -0.00001 -0.00009 -0.00043 -0.00052 1.91619 A13 1.91256 0.00002 0.00015 0.00014 0.00028 1.91285 A14 1.88790 0.00003 0.00001 0.00038 0.00039 1.88829 A15 1.86097 0.00002 -0.00079 0.00063 -0.00015 1.86082 A16 1.96635 -0.00005 0.00090 -0.00074 0.00016 1.96651 A17 1.91256 0.00002 0.00015 0.00014 0.00028 1.91285 A18 1.88790 0.00003 0.00001 0.00038 0.00039 1.88829 A19 1.91618 0.00000 -0.00027 0.00010 -0.00017 1.91601 A20 1.91672 -0.00001 -0.00009 -0.00043 -0.00052 1.91619 A21 1.86097 0.00002 -0.00079 0.00063 -0.00015 1.86082 A22 2.18730 0.00000 0.00041 -0.00025 0.00016 2.18746 A23 2.07548 0.00010 -0.00045 0.00061 0.00016 2.07564 A24 2.02031 -0.00010 0.00004 -0.00034 -0.00030 2.02001 D1 -3.13217 -0.00003 -0.00030 -0.00219 -0.00250 -3.13466 D2 -0.00624 -0.00001 -0.00004 -0.00031 -0.00035 -0.00659 D3 0.01506 -0.00002 -0.00096 -0.00107 -0.00203 0.01303 D4 3.14099 0.00000 -0.00069 0.00081 0.00012 3.14111 D5 3.13217 0.00003 0.00030 0.00219 0.00250 3.13466 D6 0.00624 0.00001 0.00004 0.00031 0.00035 0.00659 D7 -0.01506 0.00002 0.00096 0.00107 0.00203 -0.01303 D8 -3.14099 0.00000 0.00069 -0.00081 -0.00012 -3.14111 D9 -2.05045 -0.00005 -0.00522 -0.00607 -0.01130 -2.06174 D10 0.08632 -0.00005 -0.00461 -0.00633 -0.01094 0.07537 D11 2.12713 -0.00004 -0.00578 -0.00576 -0.01153 2.11560 D12 1.07592 -0.00002 -0.00497 -0.00424 -0.00920 1.06672 D13 -3.07050 -0.00003 -0.00435 -0.00450 -0.00885 -3.07935 D14 -1.02968 -0.00002 -0.00552 -0.00392 -0.00944 -1.03912 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00279 -0.00002 0.00038 -0.00028 0.00010 -1.00270 D17 1.01955 0.00003 -0.00047 0.00076 0.00029 1.01984 D18 1.00279 0.00002 -0.00038 0.00028 -0.00010 1.00270 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.11925 0.00005 -0.00085 0.00104 0.00019 -1.11906 D21 -1.01955 -0.00003 0.00047 -0.00076 -0.00029 -1.01984 D22 1.11925 -0.00005 0.00085 -0.00104 -0.00019 1.11906 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 2.05045 0.00005 0.00522 0.00607 0.01130 2.06174 D25 -1.07592 0.00002 0.00497 0.00424 0.00920 -1.06672 D26 -0.08632 0.00005 0.00461 0.00633 0.01094 -0.07537 D27 3.07050 0.00003 0.00435 0.00450 0.00885 3.07935 D28 -2.12713 0.00004 0.00578 0.00576 0.01153 -2.11560 D29 1.02968 0.00002 0.00552 0.00392 0.00944 1.03912 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.014418 0.001800 NO RMS Displacement 0.005746 0.001200 NO Predicted change in Energy=-2.237147D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.456126 1.593188 -0.691090 2 6 0 2.456126 -1.593188 0.691090 3 6 0 1.536132 -1.169293 -0.176145 4 6 0 0.762675 0.115510 -0.064851 5 6 0 -0.762675 -0.115510 0.064851 6 6 0 -1.536132 1.169293 0.176145 7 1 0 -2.977739 2.537292 -0.558002 8 1 0 2.977739 -2.537292 0.558002 9 1 0 1.297716 -1.792976 -1.040135 10 1 0 1.122469 0.692334 0.797475 11 1 0 -1.122469 -0.692334 -0.797475 12 1 0 -1.297716 1.792976 1.040135 13 1 0 -2.728017 1.007772 -1.567573 14 1 0 2.728017 -1.007772 1.567573 15 1 0 -0.941461 -0.736049 0.955019 16 1 0 0.941461 0.736049 -0.955019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.016114 0.000000 3 C 4.882069 1.333481 0.000000 4 C 3.596718 2.521680 1.503776 0.000000 5 C 2.521680 3.596718 2.540286 1.548187 0.000000 6 C 1.333481 4.882069 3.877100 2.540286 1.503776 7 H 1.086796 6.938874 5.853172 4.483182 3.511668 8 H 6.938874 1.086796 2.118637 3.511668 4.483182 9 H 5.067471 2.092599 1.091925 2.209019 2.877516 10 H 3.979158 2.648314 2.141193 1.098082 2.177869 11 H 2.648314 3.979158 2.771588 2.177869 1.098082 12 H 2.092599 5.067471 4.276105 2.877516 2.209019 13 H 1.088512 6.224299 4.985846 3.903747 2.790904 14 H 6.224299 1.088512 2.118309 2.790904 3.903747 15 H 3.229432 3.513963 2.757843 2.160871 1.099742 16 H 3.513963 3.229432 2.142571 1.099742 2.160871 6 7 8 9 10 6 C 0.000000 7 H 2.118637 0.000000 8 H 5.853172 7.903453 0.000000 9 H 4.276105 6.104358 2.435267 0.000000 10 H 2.771588 4.696050 3.732272 3.095850 0.000000 11 H 2.141193 3.732272 4.696050 2.669755 3.082355 12 H 1.091925 2.435267 6.104358 4.891098 2.669755 13 H 2.118309 1.849601 7.045651 4.932434 4.529812 14 H 4.985846 7.045651 1.849601 3.076109 2.461950 15 H 2.142571 4.141307 4.331538 3.179881 2.514936 16 H 2.757843 4.331538 4.141307 2.555412 1.762359 11 12 13 14 15 11 H 0.000000 12 H 3.095850 0.000000 13 H 2.461950 3.076109 0.000000 14 H 4.529812 4.932434 6.607562 0.000000 15 H 1.762359 2.555412 3.549108 3.730164 0.000000 16 H 2.514936 3.179881 3.730164 3.549108 3.059528 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.456126 1.593188 -0.691090 2 6 0 2.456126 -1.593188 0.691090 3 6 0 1.536132 -1.169293 -0.176145 4 6 0 0.762675 0.115510 -0.064851 5 6 0 -0.762675 -0.115510 0.064851 6 6 0 -1.536132 1.169293 0.176145 7 1 0 -2.977739 2.537292 -0.558002 8 1 0 2.977739 -2.537292 0.558002 9 1 0 1.297716 -1.792976 -1.040135 10 1 0 1.122469 0.692334 0.797475 11 1 0 -1.122469 -0.692334 -0.797475 12 1 0 -1.297716 1.792976 1.040135 13 1 0 -2.728017 1.007772 -1.567573 14 1 0 2.728017 -1.007772 1.567573 15 1 0 -0.941461 -0.736049 0.955019 16 1 0 0.941461 0.736049 -0.955019 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2359303 1.3358253 1.3157871 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 211.5132409453 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=19759383. SCF Done: E(RB3LYP) = -234.611714549 A.U. after 8 cycles Convg = 0.4698D-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 -0.000013889 -0.000078581 -0.000001495 2 6 0.000013889 0.000078581 0.000001495 3 6 0.000124535 -0.000215943 -0.000035250 4 6 0.000002919 0.000322432 -0.000002418 5 6 -0.000002919 -0.000322432 0.000002418 6 6 -0.000124535 0.000215943 0.000035250 7 1 -0.000019192 0.000036576 -0.000034052 8 1 0.000019192 -0.000036576 0.000034052 9 1 -0.000068304 0.000037095 0.000011821 10 1 -0.000025471 -0.000067831 -0.000009549 11 1 0.000025471 0.000067831 0.000009549 12 1 0.000068304 -0.000037095 -0.000011821 13 1 -0.000009713 0.000021630 -0.000022611 14 1 0.000009713 -0.000021630 0.000022611 15 1 0.000002268 0.000061532 -0.000016426 16 1 -0.000002268 -0.000061532 0.000016426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322432 RMS 0.000089734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000185560 RMS 0.000043777 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= -3.33D-06 DEPred=-2.24D-06 R= 1.49D+00 SS= 1.41D+00 RLast= 3.59D-02 DXNew= 5.6365D-01 1.0771D-01 Trust test= 1.49D+00 RLast= 3.59D-02 DXMaxT set to 3.35D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00232 0.00648 0.01704 0.01752 Eigenvalues --- 0.03143 0.03198 0.03198 0.03299 0.04027 Eigenvalues --- 0.04029 0.05326 0.05392 0.09203 0.09336 Eigenvalues --- 0.12842 0.12905 0.15971 0.15999 0.16000 Eigenvalues --- 0.16000 0.16016 0.16148 0.21780 0.21943 Eigenvalues --- 0.22000 0.22037 0.27521 0.31460 0.32423 Eigenvalues --- 0.35098 0.35331 0.35424 0.35453 0.36369 Eigenvalues --- 0.36419 0.36649 0.36706 0.36806 0.37811 Eigenvalues --- 0.62905 0.68512 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.92806770D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50347 -0.45375 -0.15352 0.10381 Iteration 1 RMS(Cart)= 0.00293866 RMS(Int)= 0.00000311 Iteration 2 RMS(Cart)= 0.00000403 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 ClnCor: largest displacement from symmetrization is 1.57D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51991 0.00005 0.00029 -0.00027 0.00002 2.51994 R2 2.05375 0.00004 0.00004 0.00008 0.00011 2.05386 R3 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R4 2.51991 0.00005 0.00029 -0.00027 0.00002 2.51994 R5 2.05375 0.00004 0.00004 0.00008 0.00011 2.05386 R6 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R7 2.84172 0.00019 0.00058 0.00012 0.00071 2.84243 R8 2.06344 -0.00001 -0.00009 0.00003 -0.00005 2.06339 R9 2.92565 0.00008 0.00003 0.00009 0.00011 2.92576 R10 2.07507 -0.00005 -0.00017 0.00000 -0.00017 2.07491 R11 2.07821 -0.00005 -0.00012 -0.00001 -0.00013 2.07808 R12 2.84172 0.00019 0.00058 0.00012 0.00071 2.84243 R13 2.07507 -0.00005 -0.00017 0.00000 -0.00017 2.07491 R14 2.07821 -0.00005 -0.00012 -0.00001 -0.00013 2.07808 R15 2.06344 -0.00001 -0.00009 0.00003 -0.00005 2.06339 A1 2.12661 0.00002 -0.00008 0.00013 0.00004 2.12666 A2 2.12356 0.00002 0.00033 -0.00011 0.00023 2.12379 A3 2.03300 -0.00004 -0.00025 -0.00002 -0.00027 2.03273 A4 2.12661 0.00002 -0.00008 0.00013 0.00004 2.12666 A5 2.12356 0.00002 0.00033 -0.00011 0.00023 2.12379 A6 2.03300 -0.00004 -0.00025 -0.00002 -0.00027 2.03273 A7 2.18746 0.00000 0.00012 -0.00009 0.00003 2.18749 A8 2.07564 0.00007 0.00044 0.00012 0.00056 2.07619 A9 2.02001 -0.00007 -0.00055 -0.00004 -0.00058 2.01943 A10 1.96651 -0.00001 -0.00006 -0.00010 -0.00016 1.96635 A11 1.91601 -0.00001 -0.00025 0.00006 -0.00018 1.91583 A12 1.91619 -0.00001 -0.00017 -0.00022 -0.00039 1.91580 A13 1.91285 0.00000 0.00014 -0.00003 0.00011 1.91295 A14 1.88829 0.00000 0.00009 0.00007 0.00016 1.88844 A15 1.86082 0.00002 0.00027 0.00024 0.00051 1.86133 A16 1.96651 -0.00001 -0.00006 -0.00010 -0.00016 1.96635 A17 1.91285 0.00000 0.00014 -0.00003 0.00011 1.91295 A18 1.88829 0.00000 0.00009 0.00007 0.00016 1.88844 A19 1.91601 -0.00001 -0.00025 0.00006 -0.00018 1.91583 A20 1.91619 -0.00001 -0.00017 -0.00022 -0.00039 1.91580 A21 1.86082 0.00002 0.00027 0.00024 0.00051 1.86133 A22 2.18746 0.00000 0.00012 -0.00009 0.00003 2.18749 A23 2.07564 0.00007 0.00044 0.00012 0.00056 2.07619 A24 2.02001 -0.00007 -0.00055 -0.00004 -0.00058 2.01943 D1 -3.13466 0.00002 -0.00079 0.00097 0.00018 -3.13448 D2 -0.00659 0.00001 0.00003 0.00007 0.00010 -0.00649 D3 0.01303 -0.00001 -0.00088 0.00017 -0.00071 0.01232 D4 3.14111 -0.00002 -0.00006 -0.00073 -0.00079 3.14032 D5 3.13466 -0.00002 0.00079 -0.00097 -0.00018 3.13448 D6 0.00659 -0.00001 -0.00003 -0.00007 -0.00010 0.00649 D7 -0.01303 0.00001 0.00088 -0.00017 0.00071 -0.01232 D8 -3.14111 0.00002 0.00006 0.00073 0.00079 -3.14032 D9 -2.06174 -0.00001 -0.00494 -0.00050 -0.00544 -2.06718 D10 0.07537 -0.00002 -0.00498 -0.00057 -0.00554 0.06983 D11 2.11560 0.00000 -0.00490 -0.00037 -0.00526 2.11034 D12 1.06672 -0.00002 -0.00413 -0.00138 -0.00551 1.06121 D13 -3.07935 -0.00003 -0.00417 -0.00144 -0.00562 -3.08497 D14 -1.03912 -0.00001 -0.00409 -0.00124 -0.00533 -1.04446 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00270 -0.00002 -0.00025 -0.00001 -0.00027 -1.00296 D17 1.01984 0.00002 0.00019 0.00029 0.00049 1.02032 D18 1.00270 0.00002 0.00025 0.00001 0.00027 1.00296 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.11906 0.00003 0.00045 0.00031 0.00076 -1.11830 D21 -1.01984 -0.00002 -0.00019 -0.00029 -0.00049 -1.02032 D22 1.11906 -0.00003 -0.00045 -0.00031 -0.00076 1.11830 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 2.06174 0.00001 0.00494 0.00050 0.00544 2.06718 D25 -1.06672 0.00002 0.00413 0.00138 0.00551 -1.06121 D26 -0.07537 0.00002 0.00498 0.00057 0.00554 -0.06983 D27 3.07935 0.00003 0.00417 0.00144 0.00562 3.08497 D28 -2.11560 0.00000 0.00490 0.00037 0.00526 -2.11034 D29 1.03912 0.00001 0.00409 0.00124 0.00533 1.04446 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.007705 0.001800 NO RMS Displacement 0.002938 0.001200 NO Predicted change in Energy=-6.894634D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.458128 1.593124 -0.690762 2 6 0 2.458128 -1.593124 0.690762 3 6 0 1.535991 -1.170163 -0.174671 4 6 0 0.762890 0.115266 -0.063085 5 6 0 -0.762890 -0.115266 0.063085 6 6 0 -1.535991 1.170163 0.174671 7 1 0 -2.979127 2.537638 -0.557697 8 1 0 2.979127 -2.537638 0.557697 9 1 0 1.294763 -1.794537 -1.037345 10 1 0 1.121263 0.690368 0.800868 11 1 0 -1.121263 -0.690368 -0.800868 12 1 0 -1.294763 1.794537 1.037345 13 1 0 -2.732094 1.007098 -1.566185 14 1 0 2.732094 -1.007098 1.566185 15 1 0 -0.944017 -0.736575 0.952157 16 1 0 0.944017 0.736575 -0.952157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.019165 0.000000 3 C 4.884168 1.333494 0.000000 4 C 3.599028 2.522045 1.504149 0.000000 5 C 2.522045 3.599028 2.540510 1.548248 0.000000 6 C 1.333494 4.884168 3.877660 2.540510 1.504149 7 H 1.086855 6.941584 5.854980 4.485000 3.512118 8 H 6.941584 1.086855 2.118724 3.512118 4.485000 9 H 5.067598 2.092926 1.091897 2.208940 2.874862 10 H 3.981453 2.648332 2.141320 1.097993 2.177936 11 H 2.648332 3.981453 2.771881 2.177936 1.097993 12 H 2.092926 5.067598 4.274529 2.874862 2.208940 13 H 1.088507 6.228432 4.989322 3.907632 2.791413 14 H 6.228432 1.088507 2.118450 2.791413 3.907632 15 H 3.227880 3.518039 2.758293 2.160992 1.099673 16 H 3.518039 3.227880 2.142562 1.099673 2.160992 6 7 8 9 10 6 C 0.000000 7 H 2.118724 0.000000 8 H 5.854980 7.905904 0.000000 9 H 4.274529 6.104419 2.435865 0.000000 10 H 2.771881 4.698011 3.732400 3.095784 0.000000 11 H 2.141320 3.732400 4.698011 2.666888 3.082355 12 H 1.091897 2.435865 6.104419 4.887886 2.666888 13 H 2.118450 1.849493 7.049402 4.934005 4.533389 14 H 4.989322 7.049402 1.849493 3.076418 2.462088 15 H 2.142562 4.140266 4.334800 3.176403 2.514844 16 H 2.758293 4.334800 4.140266 2.556718 1.762569 11 12 13 14 15 11 H 0.000000 12 H 3.095784 0.000000 13 H 2.462088 3.076418 0.000000 14 H 4.533389 4.934005 6.612570 0.000000 15 H 1.762569 2.556718 3.546782 3.736845 0.000000 16 H 2.514844 3.176403 3.736845 3.546782 3.059618 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.458128 1.593124 -0.690762 2 6 0 2.458128 -1.593124 0.690762 3 6 0 1.535991 -1.170163 -0.174671 4 6 0 0.762890 0.115266 -0.063085 5 6 0 -0.762890 -0.115266 0.063085 6 6 0 -1.535991 1.170163 0.174671 7 1 0 -2.979127 2.537638 -0.557697 8 1 0 2.979127 -2.537638 0.557697 9 1 0 1.294763 -1.794537 -1.037345 10 1 0 1.121263 0.690368 0.800868 11 1 0 -1.121263 -0.690368 -0.800868 12 1 0 -1.294763 1.794537 1.037345 13 1 0 -2.732094 1.007098 -1.566185 14 1 0 2.732094 -1.007098 1.566185 15 1 0 -0.944017 -0.736575 0.952157 16 1 0 0.944017 0.736575 -0.952157 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2659990 1.3348419 1.3145943 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 211.4840642242 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=19759383. SCF Done: E(RB3LYP) = -234.611715326 A.U. after 7 cycles Convg = 0.7551D-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 0.000020841 0.000005542 0.000003420 2 6 -0.000020841 -0.000005542 -0.000003420 3 6 0.000000001 -0.000027332 0.000028646 4 6 0.000011775 0.000034697 -0.000011403 5 6 -0.000011775 -0.000034697 0.000011403 6 6 -0.000000001 0.000027332 -0.000028646 7 1 -0.000008160 -0.000000548 -0.000012802 8 1 0.000008160 0.000000548 0.000012802 9 1 -0.000003792 0.000003700 -0.000002838 10 1 -0.000001992 -0.000006093 -0.000003085 11 1 0.000001992 0.000006093 0.000003085 12 1 0.000003792 -0.000003700 0.000002838 13 1 -0.000005182 -0.000006885 -0.000004758 14 1 0.000005182 0.000006885 0.000004758 15 1 0.000006350 0.000002741 0.000002252 16 1 -0.000006350 -0.000002741 -0.000002252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034697 RMS 0.000012885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000014810 RMS 0.000006091 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= -7.77D-07 DEPred=-6.89D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.91D-02 DXMaxT set to 3.35D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00234 0.00648 0.01704 0.01767 Eigenvalues --- 0.03142 0.03198 0.03198 0.03342 0.04029 Eigenvalues --- 0.04032 0.04854 0.05392 0.09225 0.09335 Eigenvalues --- 0.12841 0.12930 0.14654 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16088 0.21598 0.21943 Eigenvalues --- 0.22000 0.22029 0.27245 0.30174 0.31460 Eigenvalues --- 0.35055 0.35331 0.35417 0.35424 0.36369 Eigenvalues --- 0.36428 0.36649 0.36708 0.36806 0.37868 Eigenvalues --- 0.62905 0.68123 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.82217823D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89938 0.20538 -0.13670 0.02777 0.00418 Iteration 1 RMS(Cart)= 0.00007249 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 1.97D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51994 0.00000 0.00003 -0.00004 -0.00001 2.51993 R2 2.05386 0.00000 0.00002 0.00000 0.00001 2.05387 R3 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R4 2.51994 0.00000 0.00003 -0.00004 -0.00001 2.51993 R5 2.05386 0.00000 0.00002 0.00000 0.00001 2.05387 R6 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R7 2.84243 0.00001 0.00005 0.00001 0.00006 2.84249 R8 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R9 2.92576 0.00000 0.00003 0.00001 0.00003 2.92580 R10 2.07491 -0.00001 -0.00001 -0.00002 -0.00002 2.07488 R11 2.07808 0.00000 -0.00002 0.00001 -0.00001 2.07807 R12 2.84243 0.00001 0.00005 0.00001 0.00006 2.84249 R13 2.07491 -0.00001 -0.00001 -0.00002 -0.00002 2.07488 R14 2.07808 0.00000 -0.00002 0.00001 -0.00001 2.07807 R15 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 A1 2.12666 0.00001 -0.00001 0.00008 0.00008 2.12673 A2 2.12379 0.00000 0.00003 -0.00006 -0.00002 2.12376 A3 2.03273 -0.00001 -0.00003 -0.00003 -0.00005 2.03268 A4 2.12666 0.00001 -0.00001 0.00008 0.00008 2.12673 A5 2.12379 0.00000 0.00003 -0.00006 -0.00002 2.12376 A6 2.03273 -0.00001 -0.00003 -0.00003 -0.00005 2.03268 A7 2.18749 0.00000 -0.00003 0.00002 -0.00001 2.18748 A8 2.07619 0.00001 0.00007 0.00001 0.00008 2.07628 A9 2.01943 -0.00001 -0.00004 -0.00003 -0.00008 2.01935 A10 1.96635 -0.00001 -0.00010 0.00000 -0.00009 1.96626 A11 1.91583 0.00000 0.00001 -0.00003 -0.00003 1.91580 A12 1.91580 0.00001 0.00001 0.00007 0.00008 1.91588 A13 1.91295 0.00000 0.00000 -0.00002 -0.00002 1.91294 A14 1.88844 0.00000 0.00001 -0.00002 -0.00001 1.88843 A15 1.86133 0.00000 0.00008 0.00000 0.00008 1.86142 A16 1.96635 -0.00001 -0.00010 0.00000 -0.00009 1.96626 A17 1.91295 0.00000 0.00000 -0.00002 -0.00002 1.91294 A18 1.88844 0.00000 0.00001 -0.00002 -0.00001 1.88843 A19 1.91583 0.00000 0.00001 -0.00003 -0.00003 1.91580 A20 1.91580 0.00001 0.00001 0.00007 0.00008 1.91588 A21 1.86133 0.00000 0.00008 0.00000 0.00008 1.86142 A22 2.18749 0.00000 -0.00003 0.00002 -0.00001 2.18748 A23 2.07619 0.00001 0.00007 0.00001 0.00008 2.07628 A24 2.01943 -0.00001 -0.00004 -0.00003 -0.00008 2.01935 D1 -3.13448 -0.00001 -0.00017 -0.00004 -0.00021 -3.13469 D2 -0.00649 0.00000 -0.00001 0.00001 0.00000 -0.00649 D3 0.01232 0.00000 -0.00001 0.00005 0.00004 0.01236 D4 3.14032 0.00001 0.00015 0.00009 0.00025 3.14056 D5 3.13448 0.00001 0.00017 0.00004 0.00021 3.13469 D6 0.00649 0.00000 0.00001 -0.00001 0.00000 0.00649 D7 -0.01232 0.00000 0.00001 -0.00005 -0.00004 -0.01236 D8 -3.14032 -0.00001 -0.00015 -0.00009 -0.00025 -3.14056 D9 -2.06718 0.00000 0.00009 -0.00004 0.00005 -2.06713 D10 0.06983 -0.00001 0.00003 -0.00009 -0.00006 0.06977 D11 2.11034 0.00000 0.00014 -0.00007 0.00007 2.11042 D12 1.06121 0.00000 0.00025 0.00000 0.00025 1.06146 D13 -3.08497 0.00000 0.00019 -0.00004 0.00015 -3.08482 D14 -1.04446 0.00001 0.00030 -0.00002 0.00028 -1.04418 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00296 -0.00001 -0.00006 -0.00005 -0.00011 -1.00308 D17 1.02032 0.00000 0.00004 -0.00007 -0.00003 1.02029 D18 1.00296 0.00001 0.00006 0.00005 0.00011 1.00308 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.11830 0.00000 0.00010 -0.00002 0.00008 -1.11822 D21 -1.02032 0.00000 -0.00004 0.00007 0.00003 -1.02029 D22 1.11830 0.00000 -0.00010 0.00002 -0.00008 1.11822 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 2.06718 0.00000 -0.00009 0.00004 -0.00005 2.06713 D25 -1.06121 0.00000 -0.00025 0.00000 -0.00025 -1.06146 D26 -0.06983 0.00001 -0.00003 0.00009 0.00006 -0.06977 D27 3.08497 0.00000 -0.00019 0.00004 -0.00015 3.08482 D28 -2.11034 0.00000 -0.00014 0.00007 -0.00007 -2.11042 D29 1.04446 -0.00001 -0.00030 0.00002 -0.00028 1.04418 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000172 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-1.461414D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3335 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3335 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0869 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0885 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5041 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0919 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5482 -DE/DX = 0.0 ! ! R10 R(4,10) 1.098 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0997 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5041 -DE/DX = 0.0 ! ! R13 R(5,11) 1.098 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0997 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0919 -DE/DX = 0.0 ! ! A1 A(6,1,7) 121.8484 -DE/DX = 0.0 ! ! A2 A(6,1,13) 121.6841 -DE/DX = 0.0 ! ! A3 A(7,1,13) 116.4669 -DE/DX = 0.0 ! ! A4 A(3,2,8) 121.8484 -DE/DX = 0.0 ! ! A5 A(3,2,14) 121.6841 -DE/DX = 0.0 ! ! A6 A(8,2,14) 116.4669 -DE/DX = 0.0 ! ! A7 A(2,3,4) 125.3339 -DE/DX = 0.0 ! ! A8 A(2,3,9) 118.9571 -DE/DX = 0.0 ! ! A9 A(4,3,9) 115.7048 -DE/DX = 0.0 ! ! A10 A(3,4,5) 112.6635 -DE/DX = 0.0 ! ! A11 A(3,4,10) 109.769 -DE/DX = 0.0 ! ! A12 A(3,4,16) 109.7674 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.6041 -DE/DX = 0.0 ! ! A14 A(5,4,16) 108.1998 -DE/DX = 0.0 ! ! A15 A(10,4,16) 106.6465 -DE/DX = 0.0 ! ! A16 A(4,5,6) 112.6635 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.6041 -DE/DX = 0.0 ! ! A18 A(4,5,15) 108.1998 -DE/DX = 0.0 ! ! A19 A(6,5,11) 109.769 -DE/DX = 0.0 ! ! A20 A(6,5,15) 109.7674 -DE/DX = 0.0 ! ! A21 A(11,5,15) 106.6465 -DE/DX = 0.0 ! ! A22 A(1,6,5) 125.3339 -DE/DX = 0.0 ! ! A23 A(1,6,12) 118.9571 -DE/DX = 0.0 ! ! A24 A(5,6,12) 115.7048 -DE/DX = 0.0 ! ! D1 D(7,1,6,5) -179.5927 -DE/DX = 0.0 ! ! D2 D(7,1,6,12) -0.3718 -DE/DX = 0.0 ! ! D3 D(13,1,6,5) 0.706 -DE/DX = 0.0 ! ! D4 D(13,1,6,12) 179.9269 -DE/DX = 0.0 ! ! D5 D(8,2,3,4) 179.5927 -DE/DX = 0.0 ! ! D6 D(8,2,3,9) 0.3718 -DE/DX = 0.0 ! ! D7 D(14,2,3,4) -0.706 -DE/DX = 0.0 ! ! D8 D(14,2,3,9) -179.9269 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) -118.4408 -DE/DX = 0.0 ! ! D10 D(2,3,4,10) 4.001 -DE/DX = 0.0 ! ! D11 D(2,3,4,16) 120.9137 -DE/DX = 0.0 ! ! D12 D(9,3,4,5) 60.8026 -DE/DX = 0.0 ! ! D13 D(9,3,4,10) -176.7556 -DE/DX = 0.0 ! ! D14 D(9,3,4,16) -59.8429 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D16 D(3,4,5,11) -57.4656 -DE/DX = 0.0 ! ! D17 D(3,4,5,15) 58.4603 -DE/DX = 0.0 ! ! D18 D(10,4,5,6) 57.4656 -DE/DX = 0.0 ! ! D19 D(10,4,5,11) 180.0 -DE/DX = 0.0 ! ! D20 D(10,4,5,15) -64.0741 -DE/DX = 0.0 ! ! D21 D(16,4,5,6) -58.4603 -DE/DX = 0.0 ! ! D22 D(16,4,5,11) 64.0741 -DE/DX = 0.0 ! ! D23 D(16,4,5,15) 180.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,1) 118.4408 -DE/DX = 0.0 ! ! D25 D(4,5,6,12) -60.8026 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) -4.001 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) 176.7556 -DE/DX = 0.0 ! ! D28 D(15,5,6,1) -120.9137 -DE/DX = 0.0 ! ! D29 D(15,5,6,12) 59.8429 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.458128 1.593124 -0.690762 2 6 0 2.458128 -1.593124 0.690762 3 6 0 1.535991 -1.170163 -0.174671 4 6 0 0.762890 0.115266 -0.063085 5 6 0 -0.762890 -0.115266 0.063085 6 6 0 -1.535991 1.170163 0.174671 7 1 0 -2.979127 2.537638 -0.557697 8 1 0 2.979127 -2.537638 0.557697 9 1 0 1.294763 -1.794537 -1.037345 10 1 0 1.121263 0.690368 0.800868 11 1 0 -1.121263 -0.690368 -0.800868 12 1 0 -1.294763 1.794537 1.037345 13 1 0 -2.732094 1.007098 -1.566185 14 1 0 2.732094 -1.007098 1.566185 15 1 0 -0.944017 -0.736575 0.952157 16 1 0 0.944017 0.736575 -0.952157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.019165 0.000000 3 C 4.884168 1.333494 0.000000 4 C 3.599028 2.522045 1.504149 0.000000 5 C 2.522045 3.599028 2.540510 1.548248 0.000000 6 C 1.333494 4.884168 3.877660 2.540510 1.504149 7 H 1.086855 6.941584 5.854980 4.485000 3.512118 8 H 6.941584 1.086855 2.118724 3.512118 4.485000 9 H 5.067598 2.092926 1.091897 2.208940 2.874862 10 H 3.981453 2.648332 2.141320 1.097993 2.177936 11 H 2.648332 3.981453 2.771881 2.177936 1.097993 12 H 2.092926 5.067598 4.274529 2.874862 2.208940 13 H 1.088507 6.228432 4.989322 3.907632 2.791413 14 H 6.228432 1.088507 2.118450 2.791413 3.907632 15 H 3.227880 3.518039 2.758293 2.160992 1.099673 16 H 3.518039 3.227880 2.142562 1.099673 2.160992 6 7 8 9 10 6 C 0.000000 7 H 2.118724 0.000000 8 H 5.854980 7.905904 0.000000 9 H 4.274529 6.104419 2.435865 0.000000 10 H 2.771881 4.698011 3.732400 3.095784 0.000000 11 H 2.141320 3.732400 4.698011 2.666888 3.082355 12 H 1.091897 2.435865 6.104419 4.887886 2.666888 13 H 2.118450 1.849493 7.049402 4.934005 4.533389 14 H 4.989322 7.049402 1.849493 3.076418 2.462088 15 H 2.142562 4.140266 4.334800 3.176403 2.514844 16 H 2.758293 4.334800 4.140266 2.556718 1.762569 11 12 13 14 15 11 H 0.000000 12 H 3.095784 0.000000 13 H 2.462088 3.076418 0.000000 14 H 4.533389 4.934005 6.612570 0.000000 15 H 1.762569 2.556718 3.546782 3.736845 0.000000 16 H 2.514844 3.176403 3.736845 3.546782 3.059618 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.458128 1.593124 -0.690762 2 6 0 2.458128 -1.593124 0.690762 3 6 0 1.535991 -1.170163 -0.174671 4 6 0 0.762890 0.115266 -0.063085 5 6 0 -0.762890 -0.115266 0.063085 6 6 0 -1.535991 1.170163 0.174671 7 1 0 -2.979127 2.537638 -0.557697 8 1 0 2.979127 -2.537638 0.557697 9 1 0 1.294763 -1.794537 -1.037345 10 1 0 1.121263 0.690368 0.800868 11 1 0 -1.121263 -0.690368 -0.800868 12 1 0 -1.294763 1.794537 1.037345 13 1 0 -2.732094 1.007098 -1.566185 14 1 0 2.732094 -1.007098 1.566185 15 1 0 -0.944017 -0.736575 0.952157 16 1 0 0.944017 0.736575 -0.952157 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2659990 1.3348419 1.3145943 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18737 -10.18722 -10.18699 -10.18695 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80862 -0.76792 -0.70914 -0.63057 Alpha occ. eigenvalues -- -0.55577 -0.54728 -0.47487 -0.45804 -0.43920 Alpha occ. eigenvalues -- -0.40093 -0.39959 -0.38025 -0.35059 -0.33824 Alpha occ. eigenvalues -- -0.32900 -0.25912 -0.24663 Alpha virt. eigenvalues -- 0.01991 0.02746 0.10990 0.11373 0.12812 Alpha virt. eigenvalues -- 0.14706 0.15084 0.15797 0.18785 0.18837 Alpha virt. eigenvalues -- 0.19121 0.20589 0.24357 0.29686 0.31243 Alpha virt. eigenvalues -- 0.37524 0.37745 0.48799 0.51637 0.53029 Alpha virt. eigenvalues -- 0.53168 0.54840 0.58038 0.60579 0.60743 Alpha virt. eigenvalues -- 0.65078 0.66981 0.67844 0.68784 0.70380 Alpha virt. eigenvalues -- 0.74653 0.76297 0.79365 0.83499 0.84898 Alpha virt. eigenvalues -- 0.86693 0.87556 0.90037 0.90129 0.93153 Alpha virt. eigenvalues -- 0.93341 0.95916 0.96563 0.99385 1.10453 Alpha virt. eigenvalues -- 1.17515 1.18888 1.30498 1.30989 1.33719 Alpha virt. eigenvalues -- 1.37824 1.47375 1.48766 1.60878 1.62142 Alpha virt. eigenvalues -- 1.67733 1.71149 1.75434 1.85526 1.90192 Alpha virt. eigenvalues -- 1.91183 1.94101 1.98929 1.99927 2.01689 Alpha virt. eigenvalues -- 2.08898 2.13610 2.20166 2.23356 2.25367 Alpha virt. eigenvalues -- 2.34912 2.35717 2.41826 2.46379 2.51883 Alpha virt. eigenvalues -- 2.59870 2.61757 2.78430 2.78812 2.85163 Alpha virt. eigenvalues -- 2.93648 4.10560 4.12838 4.18603 4.32188 Alpha virt. eigenvalues -- 4.39400 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007002 -0.000001 -0.000045 -0.001606 -0.032377 0.685027 2 C -0.000001 5.007002 0.685027 -0.032377 -0.001606 -0.000045 3 C -0.000045 0.685027 4.770329 0.388345 -0.041055 0.003966 4 C -0.001606 -0.032377 0.388345 5.054580 0.351902 -0.041055 5 C -0.032377 -0.001606 -0.041055 0.351902 5.054580 0.388345 6 C 0.685027 -0.000045 0.003966 -0.041055 0.388345 4.770329 7 H 0.365367 0.000000 0.000002 -0.000102 0.004903 -0.024675 8 H 0.000000 0.365367 -0.024675 0.004903 -0.000102 0.000002 9 H 0.000000 -0.047492 0.367088 -0.056895 -0.002101 0.000029 10 H 0.000082 -0.006763 -0.037903 0.367792 -0.038453 -0.002056 11 H -0.006763 0.000082 -0.002056 -0.038453 0.367792 -0.037903 12 H -0.047492 0.000000 0.000029 -0.002101 -0.056895 0.367088 13 H 0.368731 0.000000 -0.000008 0.000191 -0.012372 -0.035275 14 H 0.000000 0.368731 -0.035275 -0.012372 0.000191 -0.000008 15 H 0.000841 0.001659 0.000492 -0.043955 0.363121 -0.032380 16 H 0.001659 0.000841 -0.032380 0.363121 -0.043955 0.000492 7 8 9 10 11 12 1 C 0.365367 0.000000 0.000000 0.000082 -0.006763 -0.047492 2 C 0.000000 0.365367 -0.047492 -0.006763 0.000082 0.000000 3 C 0.000002 -0.024675 0.367088 -0.037903 -0.002056 0.000029 4 C -0.000102 0.004903 -0.056895 0.367792 -0.038453 -0.002101 5 C 0.004903 -0.000102 -0.002101 -0.038453 0.367792 -0.056895 6 C -0.024675 0.000002 0.000029 -0.002056 -0.037903 0.367088 7 H 0.568470 0.000000 0.000000 0.000005 0.000053 -0.008219 8 H 0.000000 0.568470 -0.008219 0.000053 0.000005 0.000000 9 H 0.000000 -0.008219 0.610216 0.005400 0.004037 0.000006 10 H 0.000005 0.000053 0.005400 0.597676 0.005352 0.004037 11 H 0.000053 0.000005 0.004037 0.005352 0.597676 0.005400 12 H -0.008219 0.000000 0.000006 0.004037 0.005400 0.610216 13 H -0.043789 0.000000 0.000000 0.000020 0.007064 0.006120 14 H 0.000000 -0.043789 0.006120 0.007064 0.000020 0.000000 15 H -0.000207 -0.000051 -0.000169 -0.004588 -0.035514 -0.001982 16 H -0.000051 -0.000207 -0.001982 -0.035514 -0.004588 -0.000169 13 14 15 16 1 C 0.368731 0.000000 0.000841 0.001659 2 C 0.000000 0.368731 0.001659 0.000841 3 C -0.000008 -0.035275 0.000492 -0.032380 4 C 0.000191 -0.012372 -0.043955 0.363121 5 C -0.012372 0.000191 0.363121 -0.043955 6 C -0.035275 -0.000008 -0.032380 0.000492 7 H -0.043789 0.000000 -0.000207 -0.000051 8 H 0.000000 -0.043789 -0.000051 -0.000207 9 H 0.000000 0.006120 -0.000169 -0.001982 10 H 0.000020 0.007064 -0.004588 -0.035514 11 H 0.007064 0.000020 -0.035514 -0.004588 12 H 0.006120 0.000000 -0.001982 -0.000169 13 H 0.574878 0.000000 0.000152 0.000066 14 H 0.000000 0.574878 0.000066 0.000152 15 H 0.000152 0.000066 0.596215 0.006295 16 H 0.000066 0.000152 0.006295 0.596215 Mulliken atomic charges: 1 1 C -0.340425 2 C -0.340425 3 C -0.041883 4 C -0.301919 5 C -0.301919 6 C -0.041883 7 H 0.138243 8 H 0.138243 9 H 0.123960 10 H 0.137795 11 H 0.137795 12 H 0.123960 13 H 0.134223 14 H 0.134223 15 H 0.150005 16 H 0.150005 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067960 2 C -0.067960 3 C 0.082078 4 C -0.014118 5 C -0.014118 6 C 0.082078 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.2117 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= -39.8852 YY= -37.7185 ZZ= -37.1120 XY= -0.7689 XZ= 1.4724 YZ= 1.4997 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6466 YY= 0.5201 ZZ= 1.1266 XY= -0.7689 XZ= 1.4724 YZ= 1.4997 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= -804.6660 YYYY= -375.5052 ZZZZ= -116.7991 XXXY= 209.9399 XXXZ= -41.7725 YYYX= 203.3466 YYYZ= 42.0275 ZZZX= -60.5634 ZZZY= 36.9757 XXYY= -171.4913 XXZZ= -141.9881 YYZZ= -85.7465 XXYZ= 5.2182 YYXZ= -23.2261 ZZXY= 75.6338 N-N= 2.114840642242D+02 E-N=-9.649346074898D+02 KE= 2.322229660849D+02 Symmetry AG KE= 1.176803512908D+02 Symmetry AU KE= 1.145426147941D+02 1|1|UNPC-CHWS-276|FOpt|RB3LYP|6-31G(d)|C6H10|CJL10|26-Nov-2012|0||# op t b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,-2.4581 280337,1.5931235021,-0.6907619274|C,2.4581280337,-1.5931235021,0.69076 19274|C,1.5359912857,-1.1701632091,-0.1746707419|C,0.7628904205,0.1152 660546,-0.0630854105|C,-0.7628904205,-0.1152660546,0.0630854105|C,-1.5 359912857,1.1701632091,0.1746707419|H,-2.979127194,2.5376377792,-0.557 6966086|H,2.979127194,-2.5376377792,0.5576966086|H,1.2947626795,-1.794 5367418,-1.0373447779|H,1.1212630312,0.6903680078,0.8008677818|H,-1.12 12630312,-0.6903680078,-0.8008677818|H,-1.2947626795,1.7945367418,1.03 73447779|H,-2.7320944226,1.0070980069,-1.5661845073|H,2.7320944226,-1. 0070980069,1.5661845073|H,-0.944017281,-0.7365753974,0.9521573584|H,0. 944017281,0.7365753974,-0.9521573584||Version=EM64W-G09RevC.01|State=1 -AG|HF=-234.6117153|RMSD=7.551e-009|RMSF=1.288e-005|Dipole=0.,0.,0.|Qu adrupole=-1.2242397,0.3866725,0.8375672,-0.5716236,1.0946671,1.1149785 |PG=CI [X(C6H10)]||@ SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 0 days 0 hours 1 minutes 35.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 17:46:16 2012.