Entering Link 1 = C:\G09W\l1.exe PID= 3896. 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 30-Oct-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\jt2010\Desktop\3rdyearlab\Module 3\react_DFT ------------------------------------ # opt b3lyp/6-31+g 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=10,11=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=10,11=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; --------- react_DFT --------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.09194 -0.23378 -0.73461 H 0.89865 0.34169 -1.17787 H -0.81175 -0.02211 -1.2961 C -0.09194 0.23378 0.73461 H 0.81175 0.02211 1.2961 H -0.89865 -0.34169 1.17787 C -0.40985 1.70707 0.80651 C 0.37065 2.61851 1.34714 H -1.34386 2.00231 0.35904 H 0.10343 3.65802 1.36001 H 1.30952 2.36239 1.80299 C 0.40985 -1.70707 -0.80651 C -0.37065 -2.61851 -1.34714 H 1.34386 -2.00231 -0.35904 H -0.10343 -3.65802 -1.36001 H -1.30952 -2.36239 -1.80299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 estimate D2E/DX2 ! ! R2 R(1,3) 1.0848 estimate D2E/DX2 ! ! R3 R(1,4) 1.5528 estimate D2E/DX2 ! ! R4 R(1,12) 1.5089 estimate D2E/DX2 ! ! R5 R(4,5) 1.0848 estimate D2E/DX2 ! ! R6 R(4,6) 1.0856 estimate D2E/DX2 ! ! R7 R(4,7) 1.5089 estimate D2E/DX2 ! ! R8 R(7,8) 1.3161 estimate D2E/DX2 ! ! R9 R(7,9) 1.0769 estimate D2E/DX2 ! ! R10 R(8,10) 1.0734 estimate D2E/DX2 ! ! R11 R(8,11) 1.0746 estimate D2E/DX2 ! ! R12 R(12,13) 1.3161 estimate D2E/DX2 ! ! R13 R(12,14) 1.0769 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.715 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.3445 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.9726 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4122 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.9612 estimate D2E/DX2 ! ! A6 A(4,1,12) 111.3488 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4122 estimate D2E/DX2 ! ! A8 A(1,4,6) 108.3445 estimate D2E/DX2 ! ! A9 A(1,4,7) 111.3488 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.715 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.9612 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.9726 estimate D2E/DX2 ! ! A13 A(4,7,8) 124.8058 estimate D2E/DX2 ! ! A14 A(4,7,9) 115.5065 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.6797 estimate D2E/DX2 ! ! A16 A(7,8,10) 121.8675 estimate D2E/DX2 ! ! A17 A(7,8,11) 121.8227 estimate D2E/DX2 ! ! A18 A(10,8,11) 116.3095 estimate D2E/DX2 ! ! A19 A(1,12,13) 124.8058 estimate D2E/DX2 ! ! A20 A(1,12,14) 115.5065 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6797 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8675 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8227 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3095 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -62.8228 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 58.9374 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 62.8228 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -58.2398 estimate D2E/DX2 ! ! D7 D(12,1,4,5) 58.2398 estimate D2E/DX2 ! ! D8 D(12,1,4,6) -58.9374 estimate D2E/DX2 ! ! D9 D(12,1,4,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) -125.2258 estimate D2E/DX2 ! ! D11 D(2,1,12,14) 55.8156 estimate D2E/DX2 ! ! D12 D(3,1,12,13) -6.7722 estimate D2E/DX2 ! ! D13 D(3,1,12,14) 174.2691 estimate D2E/DX2 ! ! D14 D(4,1,12,13) 114.6688 estimate D2E/DX2 ! ! D15 D(4,1,12,14) -64.2899 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -114.6688 estimate D2E/DX2 ! ! D17 D(1,4,7,9) 64.2899 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 6.7722 estimate D2E/DX2 ! ! D19 D(5,4,7,9) -174.2691 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 125.2258 estimate D2E/DX2 ! ! D21 D(6,4,7,9) -55.8156 estimate D2E/DX2 ! ! D22 D(4,7,8,10) 179.1081 estimate D2E/DX2 ! ! D23 D(4,7,8,11) -1.0921 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.1899 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 179.9897 estimate D2E/DX2 ! ! D26 D(1,12,13,15) -179.1081 estimate D2E/DX2 ! ! D27 D(1,12,13,16) 1.0921 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.1899 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9897 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 0.091935 -0.233780 -0.734611 2 1 0 0.898651 0.341693 -1.177871 3 1 0 -0.811750 -0.022105 -1.296102 4 6 0 -0.091935 0.233780 0.734611 5 1 0 0.811750 0.022105 1.296102 6 1 0 -0.898651 -0.341693 1.177871 7 6 0 -0.409852 1.707067 0.806512 8 6 0 0.370651 2.618514 1.347141 9 1 0 -1.343855 2.002310 0.359036 10 1 0 0.103432 3.658020 1.360015 11 1 0 1.309518 2.362391 1.802986 12 6 0 0.409852 -1.707067 -0.806512 13 6 0 -0.370651 -2.618514 -1.347141 14 1 0 1.343855 -2.002310 -0.359036 15 1 0 -0.103432 -3.658020 -1.360015 16 1 0 -1.309518 -2.362391 -1.802986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085559 0.000000 3 H 1.084769 1.752655 0.000000 4 C 1.552751 2.156501 2.169656 0.000000 5 H 2.169656 2.496043 3.058959 1.084769 0.000000 6 H 2.156501 3.040860 2.496043 1.085559 1.752655 7 C 2.528584 2.741204 2.751825 1.508912 2.138014 8 C 3.542168 3.440695 3.918887 2.505221 2.634105 9 H 2.873614 3.185681 2.668497 2.199104 3.073424 10 H 4.419694 4.251031 4.629885 3.486361 3.704818 11 H 3.829101 3.624575 4.448590 2.763418 2.445740 12 C 1.508912 2.138749 2.138014 2.528584 2.751825 13 C 2.505221 3.225307 2.634105 3.542168 3.918887 14 H 2.199104 2.522508 3.073424 2.873614 2.668497 15 H 3.486361 4.127354 3.704818 4.419694 4.629885 16 H 2.763418 3.546668 2.445740 3.829101 4.448590 6 7 8 9 10 6 H 0.000000 7 C 2.138749 0.000000 8 C 3.225307 1.316131 0.000000 9 H 2.522508 1.076924 2.072581 0.000000 10 H 4.127354 2.091900 1.073381 2.416189 0.000000 11 H 3.546668 2.092521 1.074646 3.042210 1.824698 12 C 2.741204 3.863944 4.832225 4.265380 5.794125 13 C 3.440695 4.832225 5.935919 5.020974 6.851884 14 H 3.185681 4.265380 5.020974 4.876105 6.044264 15 H 4.251031 5.794125 6.851884 6.044264 7.808059 16 H 3.624575 4.917252 6.128269 4.870948 6.945959 11 12 13 14 15 11 H 0.000000 12 C 4.917252 0.000000 13 C 6.128269 1.316131 0.000000 14 H 4.870948 1.076924 2.072581 0.000000 15 H 6.945959 2.091900 1.073381 2.416189 0.000000 16 H 6.495072 2.092521 1.074646 3.042210 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091935 -0.233780 -0.734611 2 1 0 0.898651 0.341693 -1.177871 3 1 0 -0.811750 -0.022105 -1.296102 4 6 0 -0.091935 0.233780 0.734611 5 1 0 0.811750 0.022105 1.296102 6 1 0 -0.898651 -0.341693 1.177871 7 6 0 -0.409852 1.707067 0.806512 8 6 0 0.370651 2.618514 1.347141 9 1 0 -1.343855 2.002310 0.359036 10 1 0 0.103432 3.658020 1.360015 11 1 0 1.309518 2.362391 1.802986 12 6 0 0.409852 -1.707067 -0.806512 13 6 0 -0.370651 -2.618514 -1.347141 14 1 0 1.343855 -2.002310 -0.359036 15 1 0 -0.103432 -3.658020 -1.360015 16 1 0 -1.309518 -2.362391 -1.802986 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053249 1.3639167 1.3466841 Standard basis: 6-31+G (6D, 7F) There are 49 symmetry adapted basis functions of AG symmetry. There are 49 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. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0976923682 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 49 49 NBsUse= 98 1.00D-06 NBFU= 49 49 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 (AU) (AG) (AU) (AG) (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) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (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=12873910. SCF Done: E(RB3LYP) = -234.568081114 A.U. after 11 cycles Convg = 0.7901D-09 -V/T = 2.0048 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.19041 -10.19040 -10.18639 -10.18628 -10.17598 Alpha occ. eigenvalues -- -10.17597 -0.82361 -0.78653 -0.72573 -0.64287 Alpha occ. eigenvalues -- -0.56849 -0.55953 -0.49004 -0.47237 -0.45358 Alpha occ. eigenvalues -- -0.41417 -0.41295 -0.39087 -0.35983 -0.34862 Alpha occ. eigenvalues -- -0.33528 -0.27397 -0.25956 Alpha virt. eigenvalues -- 0.00070 0.00673 0.01238 0.02051 0.02587 Alpha virt. eigenvalues -- 0.03941 0.03988 0.05138 0.06852 0.06932 Alpha virt. eigenvalues -- 0.07655 0.08378 0.08378 0.10444 0.10938 Alpha virt. eigenvalues -- 0.11171 0.11988 0.12546 0.15195 0.15544 Alpha virt. eigenvalues -- 0.16087 0.16860 0.18846 0.18942 0.20324 Alpha virt. eigenvalues -- 0.20980 0.22627 0.23212 0.24607 0.25097 Alpha virt. eigenvalues -- 0.25886 0.27188 0.27691 0.27892 0.29063 Alpha virt. eigenvalues -- 0.34228 0.35997 0.38040 0.38657 0.42278 Alpha virt. eigenvalues -- 0.43630 0.61094 0.63277 0.66167 0.67446 Alpha virt. eigenvalues -- 0.68303 0.69508 0.69859 0.71882 0.74726 Alpha virt. eigenvalues -- 0.75507 0.77911 0.82994 0.83560 0.86694 Alpha virt. eigenvalues -- 0.88316 0.93970 0.97059 0.99583 1.00805 Alpha virt. eigenvalues -- 1.03192 1.06845 1.08558 1.08560 1.10430 Alpha virt. eigenvalues -- 1.13050 1.17185 1.17783 1.22252 1.29416 Alpha virt. eigenvalues -- 1.29582 1.38319 1.40997 1.44632 1.65732 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.209482 0.404595 0.412876 -0.237467 -0.054866 -0.077674 2 H 0.404595 0.533319 -0.034978 -0.077674 -0.005038 0.005017 3 H 0.412876 -0.034978 0.546216 -0.054866 0.004778 -0.005038 4 C -0.237467 -0.077674 -0.054866 6.209482 0.412876 0.404595 5 H -0.054866 -0.005038 0.004778 0.412876 0.546216 -0.034978 6 H -0.077674 0.005017 -0.005038 0.404595 -0.034978 0.533319 7 C 0.059658 0.006270 -0.003373 -0.021881 -0.090534 -0.025338 8 C -0.015914 0.000123 0.007310 0.000528 0.017428 -0.012259 9 H 0.019328 -0.000341 0.002282 -0.059100 0.004190 -0.003059 10 H 0.000591 -0.000061 0.000018 0.014759 0.000236 -0.000190 11 H 0.004665 0.000044 0.000001 0.012530 0.003578 0.000178 12 C -0.021881 -0.025338 -0.090534 0.059658 -0.003373 0.006270 13 C 0.000528 -0.012259 0.017428 -0.015914 0.007310 0.000123 14 H -0.059100 -0.003059 0.004190 0.019328 0.002282 -0.000341 15 H 0.014759 -0.000190 0.000236 0.000591 0.000018 -0.000061 16 H 0.012530 0.000178 0.003578 0.004665 0.000001 0.000044 7 8 9 10 11 12 1 C 0.059658 -0.015914 0.019328 0.000591 0.004665 -0.021881 2 H 0.006270 0.000123 -0.000341 -0.000061 0.000044 -0.025338 3 H -0.003373 0.007310 0.002282 0.000018 0.000001 -0.090534 4 C -0.021881 0.000528 -0.059100 0.014759 0.012530 0.059658 5 H -0.090534 0.017428 0.004190 0.000236 0.003578 -0.003373 6 H -0.025338 -0.012259 -0.003059 -0.000190 0.000178 0.006270 7 C 5.425038 0.433323 0.307389 -0.057602 -0.135836 -0.125134 8 C 0.433323 5.118207 0.017645 0.392643 0.449467 0.014738 9 H 0.307389 0.017645 0.547960 -0.006064 0.004808 0.001561 10 H -0.057602 0.392643 -0.006064 0.524820 -0.033672 -0.000029 11 H -0.135836 0.449467 0.004808 -0.033672 0.529160 0.003159 12 C -0.125134 0.014738 0.001561 -0.000029 0.003159 5.425038 13 C 0.014738 0.001982 0.000415 0.000068 -0.000281 0.433323 14 H 0.001561 0.000415 -0.000002 0.000000 -0.000002 0.307389 15 H -0.000029 0.000068 0.000000 0.000000 0.000000 -0.057602 16 H 0.003159 -0.000281 -0.000002 0.000000 0.000000 -0.135836 13 14 15 16 1 C 0.000528 -0.059100 0.014759 0.012530 2 H -0.012259 -0.003059 -0.000190 0.000178 3 H 0.017428 0.004190 0.000236 0.003578 4 C -0.015914 0.019328 0.000591 0.004665 5 H 0.007310 0.002282 0.000018 0.000001 6 H 0.000123 -0.000341 -0.000061 0.000044 7 C 0.014738 0.001561 -0.000029 0.003159 8 C 0.001982 0.000415 0.000068 -0.000281 9 H 0.000415 -0.000002 0.000000 -0.000002 10 H 0.000068 0.000000 0.000000 0.000000 11 H -0.000281 -0.000002 0.000000 0.000000 12 C 0.433323 0.307389 -0.057602 -0.135836 13 C 5.118207 0.017645 0.392643 0.449467 14 H 0.017645 0.547960 -0.006064 0.004808 15 H 0.392643 -0.006064 0.524820 -0.033672 16 H 0.449467 0.004808 -0.033672 0.529160 Mulliken atomic charges: 1 1 C -0.672109 2 H 0.209392 3 H 0.189876 4 C -0.672109 5 H 0.189876 6 H 0.209392 7 C 0.208592 8 C -0.425423 9 H 0.162990 10 H 0.164484 11 H 0.162199 12 C 0.208592 13 C -0.425423 14 H 0.162990 15 H 0.164484 16 H 0.162199 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.272841 4 C -0.272841 7 C 0.371582 8 C -0.098740 12 C 0.371582 13 C -0.098740 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 911.6838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.7601 YY= -39.3146 ZZ= -42.0574 XY= -0.5383 XZ= 2.2285 YZ= -0.3526 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9506 YY= 0.3961 ZZ= -2.3467 XY= -0.5383 XZ= 2.2285 YZ= -0.3526 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= -107.5983 YYYY= -835.4441 ZZZZ= -344.8516 XXXY= -14.4401 XXXZ= -7.8403 YYYX= -22.9261 YYYZ= -185.8584 ZZZX= -1.7917 ZZZY= -227.3076 XXYY= -164.9366 XXZZ= -68.5211 YYZZ= -211.2749 XXYZ= -67.2099 YYXZ= 6.4783 ZZXY= 7.3873 N-N= 2.130976923682D+02 E-N=-9.688027019666D+02 KE= 2.334403666432D+02 Symmetry AG KE= 1.182892589547D+02 Symmetry AU KE= 1.151511076885D+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 0.001744987 -0.009816626 0.009197522 2 1 0.006194945 0.005227089 -0.004046837 3 1 -0.007071247 0.001934014 -0.005181679 4 6 -0.001744987 0.009816626 -0.009197522 5 1 0.007071247 -0.001934014 0.005181679 6 1 -0.006194945 -0.005227089 0.004046837 7 6 -0.008649823 -0.024076484 -0.006388708 8 6 0.011475549 0.015895815 0.008622754 9 1 -0.009131194 0.002680923 -0.004511607 10 1 -0.001804111 0.009512940 0.000340470 11 1 0.008668571 -0.001981945 0.004356690 12 6 0.008649823 0.024076484 0.006388708 13 6 -0.011475549 -0.015895815 -0.008622754 14 1 0.009131194 -0.002680923 0.004511607 15 1 0.001804111 -0.009512940 -0.000340470 16 1 -0.008668571 0.001981945 -0.004356690 ------------------------------------------------------------------- Cartesian Forces: Max 0.024076484 RMS 0.008668777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032576958 RMS 0.006778131 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=-6.24919003D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03318685 RMS(Int)= 0.00011163 Iteration 2 RMS(Cart)= 0.00011284 RMS(Int)= 0.00001696 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001696 ClnCor: largest displacement from symmetrization is 2.24D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05141 0.00903 0.00000 0.02510 0.02510 2.07651 R2 2.04992 0.00895 0.00000 0.02484 0.02484 2.07476 R3 2.93427 0.00379 0.00000 0.01351 0.01351 2.94779 R4 2.85143 0.00196 0.00000 0.00612 0.00612 2.85755 R5 2.04992 0.00895 0.00000 0.02484 0.02484 2.07476 R6 2.05141 0.00903 0.00000 0.02510 0.02510 2.07651 R7 2.85143 0.00196 0.00000 0.00612 0.00612 2.85755 R8 2.48713 0.03258 0.00000 0.05128 0.05128 2.53841 R9 2.03509 0.01052 0.00000 0.02845 0.02845 2.06354 R10 2.02840 0.00966 0.00000 0.02581 0.02581 2.05421 R11 2.03079 0.00990 0.00000 0.02656 0.02656 2.05735 R12 2.48713 0.03258 0.00000 0.05128 0.05128 2.53841 R13 2.03509 0.01052 0.00000 0.02845 0.02845 2.06354 R14 2.02840 0.00966 0.00000 0.02581 0.02581 2.05421 R15 2.03079 0.00990 0.00000 0.02656 0.02656 2.05735 A1 1.87998 0.00004 0.00000 -0.00904 -0.00907 1.87091 A2 1.89097 -0.00120 0.00000 -0.00547 -0.00550 1.88547 A3 1.91938 -0.00074 0.00000 -0.00136 -0.00137 1.91801 A4 1.90960 -0.00053 0.00000 0.00055 0.00052 1.91012 A5 1.91918 -0.00127 0.00000 -0.00414 -0.00420 1.91498 A6 1.94340 0.00358 0.00000 0.01855 0.01852 1.96192 A7 1.90960 -0.00053 0.00000 0.00055 0.00052 1.91012 A8 1.89097 -0.00120 0.00000 -0.00547 -0.00550 1.88547 A9 1.94340 0.00358 0.00000 0.01855 0.01852 1.96192 A10 1.87998 0.00004 0.00000 -0.00904 -0.00907 1.87091 A11 1.91918 -0.00127 0.00000 -0.00414 -0.00420 1.91498 A12 1.91938 -0.00074 0.00000 -0.00136 -0.00137 1.91801 A13 2.17827 0.00190 0.00000 0.00842 0.00842 2.18669 A14 2.01597 -0.00119 0.00000 -0.00561 -0.00561 2.01036 A15 2.08880 -0.00072 0.00000 -0.00277 -0.00277 2.08603 A16 2.12699 0.00062 0.00000 0.00373 0.00373 2.13072 A17 2.12621 0.00010 0.00000 0.00057 0.00057 2.12678 A18 2.02998 -0.00072 0.00000 -0.00430 -0.00430 2.02568 A19 2.17827 0.00190 0.00000 0.00842 0.00842 2.18669 A20 2.01597 -0.00119 0.00000 -0.00561 -0.00561 2.01036 A21 2.08880 -0.00072 0.00000 -0.00277 -0.00277 2.08603 A22 2.12699 0.00062 0.00000 0.00373 0.00373 2.13072 A23 2.12621 0.00010 0.00000 0.00057 0.00057 2.12678 A24 2.02998 -0.00072 0.00000 -0.00430 -0.00430 2.02568 D1 -1.09646 -0.00092 0.00000 -0.01361 -0.01362 -1.11008 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.02865 -0.00052 0.00000 -0.00626 -0.00624 1.02241 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.09646 0.00092 0.00000 0.01361 0.01362 1.11008 D6 -1.01648 0.00040 0.00000 0.00735 0.00738 -1.00910 D7 1.01648 -0.00040 0.00000 -0.00735 -0.00738 1.00910 D8 -1.02865 0.00052 0.00000 0.00626 0.00624 -1.02241 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.18560 0.00067 0.00000 0.01864 0.01864 -2.16696 D11 0.97417 0.00061 0.00000 0.01627 0.01627 0.99044 D12 -0.11820 -0.00050 0.00000 0.00419 0.00420 -0.11400 D13 3.04157 -0.00056 0.00000 0.00182 0.00183 3.04340 D14 2.00135 0.00035 0.00000 0.01441 0.01439 2.01574 D15 -1.12207 0.00029 0.00000 0.01204 0.01202 -1.11005 D16 -2.00135 -0.00035 0.00000 -0.01441 -0.01439 -2.01574 D17 1.12207 -0.00029 0.00000 -0.01204 -0.01202 1.11005 D18 0.11820 0.00050 0.00000 -0.00419 -0.00420 0.11400 D19 -3.04157 0.00056 0.00000 -0.00182 -0.00183 -3.04340 D20 2.18560 -0.00067 0.00000 -0.01864 -0.01864 2.16696 D21 -0.97417 -0.00061 0.00000 -0.01627 -0.01627 -0.99044 D22 3.12603 -0.00005 0.00000 -0.00084 -0.00084 3.12519 D23 -0.01906 -0.00004 0.00000 -0.00052 -0.00052 -0.01958 D24 0.00331 -0.00011 0.00000 -0.00328 -0.00328 0.00003 D25 3.14141 -0.00010 0.00000 -0.00296 -0.00296 3.13845 D26 -3.12603 0.00005 0.00000 0.00084 0.00084 -3.12519 D27 0.01906 0.00004 0.00000 0.00052 0.00052 0.01958 D28 -0.00331 0.00011 0.00000 0.00328 0.00328 -0.00003 D29 -3.14141 0.00010 0.00000 0.00296 0.00296 -3.13845 Item Value Threshold Converged? Maximum Force 0.032577 0.000450 NO RMS Force 0.006778 0.000300 NO Maximum Displacement 0.096787 0.001800 NO RMS Displacement 0.033184 0.001200 NO Predicted change in Energy=-3.175264D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089222 -0.246437 -0.734596 2 1 0 0.900780 0.335935 -1.192496 3 1 0 -0.824559 -0.033881 -1.304894 4 6 0 -0.089222 0.246437 0.734596 5 1 0 0.824559 0.033881 1.304894 6 1 0 -0.900780 -0.335935 1.192496 7 6 0 -0.407703 1.722602 0.812764 8 6 0 0.378261 2.657470 1.371913 9 1 0 -1.354019 2.018669 0.355331 10 1 0 0.103957 3.709238 1.385975 11 1 0 1.327659 2.404434 1.840832 12 6 0 0.407703 -1.722602 -0.812764 13 6 0 -0.378261 -2.657470 -1.371913 14 1 0 1.354019 -2.018669 -0.355331 15 1 0 -0.103957 -3.709238 -1.385975 16 1 0 -1.327659 -2.404434 -1.840832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098843 0.000000 3 H 1.097914 1.768104 0.000000 4 C 1.559901 2.168363 2.186050 0.000000 5 H 2.186050 2.516744 3.087907 1.097914 0.000000 6 H 2.168363 3.063530 2.516744 1.098843 1.768104 7 C 2.553110 2.766955 2.782710 1.512152 2.147659 8 C 3.599110 3.498392 3.981889 2.537280 2.662121 9 H 2.898549 3.211150 2.692515 2.210058 3.096329 10 H 4.488251 4.320025 4.702537 3.528824 3.746210 11 H 3.897906 3.696214 4.524712 2.808605 2.481907 12 C 1.512152 2.150557 2.147659 2.553110 2.782710 13 C 2.537280 3.260154 2.662121 3.599110 3.981889 14 H 2.210058 2.539769 3.096329 2.898549 2.692515 15 H 3.528824 4.172571 3.746210 4.488251 4.702537 16 H 2.808605 3.591087 2.481907 3.897906 4.524712 6 7 8 9 10 6 H 0.000000 7 C 2.150557 0.000000 8 C 3.260154 1.343266 0.000000 9 H 2.539769 1.091977 2.107676 0.000000 10 H 4.172571 2.130044 1.087040 2.458850 0.000000 11 H 3.591087 2.129155 1.088701 3.089810 1.845766 12 C 2.766955 3.895723 4.894763 4.297117 5.867844 13 C 3.498392 4.894763 6.029053 5.079542 6.955102 14 H 3.211150 4.297117 5.079542 4.913105 6.115858 15 H 4.320025 5.867844 6.955102 6.115858 7.922166 16 H 3.696214 4.992026 6.233359 4.938387 7.059660 11 12 13 14 15 11 H 0.000000 12 C 4.992026 0.000000 13 C 6.233359 1.343266 0.000000 14 H 4.938387 1.091977 2.107676 0.000000 15 H 7.059660 2.130044 1.087040 2.458850 0.000000 16 H 6.612911 2.129155 1.088701 3.089810 1.845766 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 0.089222 -0.246437 -0.734596 2 1 0 0.900780 0.335935 -1.192496 3 1 0 -0.824559 -0.033881 -1.304894 4 6 0 -0.089222 0.246437 0.734596 5 1 0 0.824559 0.033881 1.304894 6 1 0 -0.900780 -0.335935 1.192496 7 6 0 -0.407703 1.722602 0.812764 8 6 0 0.378261 2.657470 1.371913 9 1 0 -1.354019 2.018669 0.355331 10 1 0 0.103957 3.709238 1.385975 11 1 0 1.327659 2.404434 1.840832 12 6 0 0.407703 -1.722602 -0.812764 13 6 0 -0.378261 -2.657470 -1.371913 14 1 0 1.354019 -2.018669 -0.355331 15 1 0 -0.103957 -3.709238 -1.385975 16 1 0 -1.327659 -2.404434 -1.840832 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8104280 1.3280670 1.3101835 Standard basis: 6-31+G (6D, 7F) There are 49 symmetry adapted basis functions of AG symmetry. There are 49 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. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.6372904365 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 49 49 NBsUse= 98 1.00D-06 NBFU= 49 49 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 (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=12873910. SCF Done: E(RB3LYP) = -234.570993185 A.U. after 10 cycles Convg = 0.1705D-08 -V/T = 2.0065 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 -0.000324725 -0.002510993 0.001802167 2 1 0.000214167 0.000272612 -0.000621470 3 1 -0.000309412 0.000492504 -0.000273451 4 6 0.000324725 0.002510993 -0.001802167 5 1 0.000309412 -0.000492504 0.000273451 6 1 -0.000214167 -0.000272612 0.000621470 7 6 0.001377394 -0.001276020 0.000280565 8 6 -0.001110119 -0.000800857 -0.000504303 9 1 0.000255563 0.000930627 0.000035710 10 1 -0.000456746 -0.000533104 -0.000138635 11 1 -0.000229086 -0.000470924 -0.000286214 12 6 -0.001377394 0.001276020 -0.000280565 13 6 0.001110119 0.000800857 0.000504303 14 1 -0.000255563 -0.000930627 -0.000035710 15 1 0.000456746 0.000533104 0.000138635 16 1 0.000229086 0.000470924 0.000286214 ------------------------------------------------------------------- Cartesian Forces: Max 0.002510993 RMS 0.000868689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002687660 RMS 0.000710815 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= -2.91D-03 DEPred=-3.18D-03 R= 9.17D-01 SS= 1.41D+00 RLast= 1.27D-01 DXNew= 5.0454D-01 3.8157D-01 Trust test= 9.17D-01 RLast= 1.27D-01 DXMaxT set to 3.82D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01716 0.01717 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04077 Eigenvalues --- 0.04079 0.05398 0.05418 0.09268 0.09269 Eigenvalues --- 0.12799 0.12812 0.15980 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16049 0.21947 0.21960 Eigenvalues --- 0.22000 0.22093 0.27538 0.31292 0.31460 Eigenvalues --- 0.34850 0.35331 0.35385 0.35424 0.36368 Eigenvalues --- 0.36369 0.36649 0.36687 0.36806 0.37145 Eigenvalues --- 0.62905 0.67392 RFO step: Lambda=-1.14617355D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.04826. Iteration 1 RMS(Cart)= 0.00978916 RMS(Int)= 0.00003762 Iteration 2 RMS(Cart)= 0.00005112 RMS(Int)= 0.00000403 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000403 ClnCor: largest displacement from symmetrization is 2.59D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07651 0.00056 -0.00121 0.00307 0.00186 2.07837 R2 2.07476 0.00050 -0.00120 0.00288 0.00168 2.07644 R3 2.94779 -0.00157 -0.00065 -0.00462 -0.00527 2.94251 R4 2.85755 -0.00211 -0.00030 -0.00600 -0.00630 2.85125 R5 2.07476 0.00050 -0.00120 0.00288 0.00168 2.07644 R6 2.07651 0.00056 -0.00121 0.00307 0.00186 2.07837 R7 2.85755 -0.00211 -0.00030 -0.00600 -0.00630 2.85125 R8 2.53841 -0.00269 -0.00247 -0.00083 -0.00330 2.53510 R9 2.06354 0.00001 -0.00137 0.00180 0.00043 2.06396 R10 2.05421 -0.00041 -0.00125 0.00056 -0.00069 2.05352 R11 2.05735 -0.00021 -0.00128 0.00111 -0.00017 2.05718 R12 2.53841 -0.00269 -0.00247 -0.00083 -0.00330 2.53510 R13 2.06354 0.00001 -0.00137 0.00180 0.00043 2.06396 R14 2.05421 -0.00041 -0.00125 0.00056 -0.00069 2.05352 R15 2.05735 -0.00021 -0.00128 0.00111 -0.00017 2.05718 A1 1.87091 -0.00022 0.00044 -0.00385 -0.00341 1.86751 A2 1.88547 0.00019 0.00027 0.00051 0.00078 1.88625 A3 1.91801 -0.00012 0.00007 -0.00132 -0.00126 1.91676 A4 1.91012 -0.00008 -0.00003 -0.00001 -0.00004 1.91009 A5 1.91498 0.00027 0.00020 0.00274 0.00294 1.91793 A6 1.96192 -0.00004 -0.00089 0.00162 0.00072 1.96264 A7 1.91012 -0.00008 -0.00003 -0.00001 -0.00004 1.91009 A8 1.88547 0.00019 0.00027 0.00051 0.00078 1.88625 A9 1.96192 -0.00004 -0.00089 0.00162 0.00072 1.96264 A10 1.87091 -0.00022 0.00044 -0.00385 -0.00341 1.86751 A11 1.91498 0.00027 0.00020 0.00274 0.00294 1.91793 A12 1.91801 -0.00012 0.00007 -0.00132 -0.00126 1.91676 A13 2.18669 -0.00040 -0.00041 -0.00122 -0.00163 2.18506 A14 2.01036 0.00117 0.00027 0.00632 0.00659 2.01695 A15 2.08603 -0.00077 0.00013 -0.00504 -0.00491 2.08112 A16 2.13072 -0.00039 -0.00018 -0.00211 -0.00229 2.12843 A17 2.12678 -0.00037 -0.00003 -0.00218 -0.00221 2.12457 A18 2.02568 0.00077 0.00021 0.00429 0.00450 2.03018 A19 2.18669 -0.00040 -0.00041 -0.00122 -0.00163 2.18506 A20 2.01036 0.00117 0.00027 0.00632 0.00659 2.01695 A21 2.08603 -0.00077 0.00013 -0.00504 -0.00491 2.08112 A22 2.13072 -0.00039 -0.00018 -0.00211 -0.00229 2.12843 A23 2.12678 -0.00037 -0.00003 -0.00218 -0.00221 2.12457 A24 2.02568 0.00077 0.00021 0.00429 0.00450 2.03018 D1 -1.11008 -0.00020 0.00066 -0.00429 -0.00364 -1.11372 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.02241 0.00005 0.00030 0.00028 0.00058 1.02300 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.11008 0.00020 -0.00066 0.00429 0.00364 1.11372 D6 -1.00910 0.00025 -0.00036 0.00458 0.00422 -1.00488 D7 1.00910 -0.00025 0.00036 -0.00458 -0.00422 1.00488 D8 -1.02241 -0.00005 -0.00030 -0.00028 -0.00058 -1.02300 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -2.16696 0.00027 -0.00090 0.02196 0.02106 -2.14589 D11 0.99044 0.00019 -0.00079 0.01718 0.01639 1.00683 D12 -0.11400 0.00009 -0.00020 0.01812 0.01792 -0.09608 D13 3.04340 0.00001 -0.00009 0.01334 0.01325 3.05665 D14 2.01574 0.00014 -0.00069 0.02115 0.02047 2.03621 D15 -1.11005 0.00006 -0.00058 0.01638 0.01579 -1.09425 D16 -2.01574 -0.00014 0.00069 -0.02115 -0.02047 -2.03621 D17 1.11005 -0.00006 0.00058 -0.01638 -0.01579 1.09425 D18 0.11400 -0.00009 0.00020 -0.01812 -0.01792 0.09608 D19 -3.04340 -0.00001 0.00009 -0.01334 -0.01325 -3.05665 D20 2.16696 -0.00027 0.00090 -0.02196 -0.02106 2.14589 D21 -0.99044 -0.00019 0.00079 -0.01718 -0.01639 -1.00683 D22 3.12519 0.00020 0.00004 0.00681 0.00684 3.13203 D23 -0.01958 0.00012 0.00003 0.00462 0.00464 -0.01494 D24 0.00003 0.00010 0.00016 0.00175 0.00192 0.00195 D25 3.13845 0.00002 0.00014 -0.00044 -0.00029 3.13817 D26 -3.12519 -0.00020 -0.00004 -0.00681 -0.00684 -3.13203 D27 0.01958 -0.00012 -0.00003 -0.00462 -0.00464 0.01494 D28 -0.00003 -0.00010 -0.00016 -0.00175 -0.00192 -0.00195 D29 -3.13845 -0.00002 -0.00014 0.00044 0.00029 -3.13817 Item Value Threshold Converged? Maximum Force 0.002688 0.000450 NO RMS Force 0.000711 0.000300 NO Maximum Displacement 0.021492 0.001800 NO RMS Displacement 0.009794 0.001200 NO Predicted change in Energy=-6.755979D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083226 -0.249852 -0.732664 2 1 0 0.890877 0.331022 -1.201602 3 1 0 -0.834909 -0.037841 -1.297866 4 6 0 -0.083226 0.249852 0.732664 5 1 0 0.834909 0.037841 1.297866 6 1 0 -0.890877 -0.331022 1.201602 7 6 0 -0.402868 1.722577 0.806429 8 6 0 0.376542 2.655467 1.373798 9 1 0 -1.345287 2.024030 0.343958 10 1 0 0.097890 3.705693 1.389431 11 1 0 1.322120 2.399845 1.848787 12 6 0 0.402868 -1.722577 -0.806429 13 6 0 -0.376542 -2.655467 -1.373798 14 1 0 1.345287 -2.024030 -0.343958 15 1 0 -0.097890 -3.705693 -1.389431 16 1 0 -1.322120 -2.399845 -1.848787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099827 0.000000 3 H 1.098805 1.767388 0.000000 4 C 1.557111 2.167222 2.184227 0.000000 5 H 2.184227 2.517227 3.087368 1.098805 0.000000 6 H 2.167222 3.064040 2.517227 1.099827 1.767388 7 C 2.548641 2.764488 2.777371 1.508818 2.147542 8 C 3.600569 3.507175 3.982375 2.531684 2.658539 9 H 2.893147 3.202415 2.684657 2.211696 3.099700 10 H 4.488857 4.327896 4.701672 3.522354 3.742287 11 H 3.901236 3.710913 4.527307 2.800570 2.473853 12 C 1.508818 2.147460 2.147542 2.548641 2.777371 13 C 2.531684 3.248864 2.658539 3.600569 3.982375 14 H 2.211696 2.547216 3.099700 2.893147 2.684657 15 H 3.522354 4.160289 3.742287 4.488857 4.701672 16 H 2.800570 3.574050 2.473853 3.901236 4.527307 6 7 8 9 10 6 H 0.000000 7 C 2.147460 0.000000 8 C 3.248864 1.341518 0.000000 9 H 2.547216 1.092203 2.103326 0.000000 10 H 4.160289 2.126828 1.086676 2.450258 0.000000 11 H 3.574050 2.126214 1.088611 3.085581 1.847968 12 C 2.764488 3.888394 4.890946 4.291445 5.863525 13 C 3.507175 4.890946 6.026810 5.078075 6.951609 14 H 3.202415 4.291445 5.078075 4.909094 6.114765 15 H 4.327896 5.863525 6.951609 6.114765 7.917641 16 H 3.710913 4.988943 6.231106 4.937543 7.055499 11 12 13 14 15 11 H 0.000000 12 C 4.988943 0.000000 13 C 6.231106 1.341518 0.000000 14 H 4.937543 1.092203 2.103326 0.000000 15 H 7.055499 2.126828 1.086676 2.450258 0.000000 16 H 6.610679 2.126214 1.088611 3.085581 1.847968 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 0.083226 -0.249852 -0.732664 2 1 0 0.890877 0.331022 -1.201602 3 1 0 -0.834909 -0.037841 -1.297866 4 6 0 -0.083226 0.249852 0.732664 5 1 0 0.834909 0.037841 1.297866 6 1 0 -0.890877 -0.331022 1.201602 7 6 0 -0.402868 1.722577 0.806429 8 6 0 0.376542 2.655467 1.373798 9 1 0 -1.345287 2.024030 0.343958 10 1 0 0.097890 3.705693 1.389431 11 1 0 1.322120 2.399845 1.848787 12 6 0 0.402868 -1.722577 -0.806429 13 6 0 -0.376542 -2.655467 -1.373798 14 1 0 1.345287 -2.024030 -0.343958 15 1 0 -0.097890 -3.705693 -1.389431 16 1 0 -1.322120 -2.399845 -1.848787 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9461787 1.3302360 1.3114166 Standard basis: 6-31+G (6D, 7F) There are 49 symmetry adapted basis functions of AG symmetry. There are 49 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. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.8689398799 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 49 49 NBsUse= 98 1.00D-06 NBFU= 49 49 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 (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=12873910. SCF Done: E(RB3LYP) = -234.571078724 A.U. after 9 cycles Convg = 0.4688D-08 -V/T = 2.0064 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 0.000037383 -0.000835991 0.000858069 2 1 -0.000043609 0.000142376 -0.000279404 3 1 0.000061200 0.000032557 -0.000035330 4 6 -0.000037383 0.000835991 -0.000858069 5 1 -0.000061200 -0.000032557 0.000035330 6 1 0.000043609 -0.000142376 0.000279404 7 6 0.000205790 -0.000551848 0.000155922 8 6 -0.000085626 0.000272584 0.000266157 9 1 0.000219390 0.000177108 -0.000085471 10 1 -0.000061580 -0.000205520 -0.000057065 11 1 -0.000139272 -0.000059864 -0.000159281 12 6 -0.000205790 0.000551848 -0.000155922 13 6 0.000085626 -0.000272584 -0.000266157 14 1 -0.000219390 -0.000177108 0.000085471 15 1 0.000061580 0.000205520 0.000057065 16 1 0.000139272 0.000059864 0.000159281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000858069 RMS 0.000306252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000396141 RMS 0.000151372 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= -8.55D-05 DEPred=-6.76D-05 R= 1.27D+00 SS= 1.41D+00 RLast= 6.60D-02 DXNew= 6.4172D-01 1.9790D-01 Trust test= 1.27D+00 RLast= 6.60D-02 DXMaxT set to 3.82D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00469 0.00648 0.01709 0.01716 Eigenvalues --- 0.03159 0.03198 0.03198 0.03219 0.04066 Eigenvalues --- 0.04095 0.05166 0.05414 0.09261 0.09281 Eigenvalues --- 0.12809 0.12922 0.15310 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.21841 0.21953 Eigenvalues --- 0.22000 0.22757 0.27566 0.31376 0.31460 Eigenvalues --- 0.34961 0.35331 0.35424 0.35532 0.36369 Eigenvalues --- 0.36390 0.36649 0.36692 0.36806 0.36855 Eigenvalues --- 0.62905 0.68930 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.86733063D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41356 -0.41356 Iteration 1 RMS(Cart)= 0.01365488 RMS(Int)= 0.00006615 Iteration 2 RMS(Cart)= 0.00009176 RMS(Int)= 0.00000253 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000253 ClnCor: largest displacement from symmetrization is 1.28D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07837 0.00016 0.00077 0.00046 0.00123 2.07960 R2 2.07644 -0.00002 0.00070 -0.00025 0.00044 2.07688 R3 2.94251 -0.00030 -0.00218 -0.00033 -0.00251 2.94000 R4 2.85125 -0.00040 -0.00261 -0.00043 -0.00303 2.84822 R5 2.07644 -0.00002 0.00070 -0.00025 0.00044 2.07688 R6 2.07837 0.00016 0.00077 0.00046 0.00123 2.07960 R7 2.85125 -0.00040 -0.00261 -0.00043 -0.00303 2.84822 R8 2.53510 -0.00013 -0.00137 0.00083 -0.00054 2.53456 R9 2.06396 -0.00011 0.00018 -0.00029 -0.00012 2.06385 R10 2.05352 -0.00019 -0.00028 -0.00038 -0.00066 2.05286 R11 2.05718 -0.00017 -0.00007 -0.00042 -0.00049 2.05669 R12 2.53510 -0.00013 -0.00137 0.00083 -0.00054 2.53456 R13 2.06396 -0.00011 0.00018 -0.00029 -0.00012 2.06385 R14 2.05352 -0.00019 -0.00028 -0.00038 -0.00066 2.05286 R15 2.05718 -0.00017 -0.00007 -0.00042 -0.00049 2.05669 A1 1.86751 -0.00006 -0.00141 -0.00232 -0.00373 1.86377 A2 1.88625 -0.00007 0.00032 -0.00009 0.00023 1.88648 A3 1.91676 -0.00008 -0.00052 0.00041 -0.00011 1.91664 A4 1.91009 -0.00004 -0.00001 0.00020 0.00018 1.91027 A5 1.91793 -0.00014 0.00122 -0.00155 -0.00034 1.91759 A6 1.96264 0.00037 0.00030 0.00311 0.00341 1.96605 A7 1.91009 -0.00004 -0.00001 0.00020 0.00018 1.91027 A8 1.88625 -0.00007 0.00032 -0.00009 0.00023 1.88648 A9 1.96264 0.00037 0.00030 0.00311 0.00341 1.96605 A10 1.86751 -0.00006 -0.00141 -0.00232 -0.00373 1.86377 A11 1.91793 -0.00014 0.00122 -0.00155 -0.00034 1.91759 A12 1.91676 -0.00008 -0.00052 0.00041 -0.00011 1.91664 A13 2.18506 0.00016 -0.00067 0.00145 0.00077 2.18583 A14 2.01695 0.00011 0.00273 -0.00023 0.00249 2.01944 A15 2.08112 -0.00027 -0.00203 -0.00122 -0.00325 2.07787 A16 2.12843 -0.00008 -0.00095 -0.00024 -0.00119 2.12724 A17 2.12457 -0.00008 -0.00092 -0.00022 -0.00114 2.12343 A18 2.03018 0.00016 0.00186 0.00047 0.00233 2.03251 A19 2.18506 0.00016 -0.00067 0.00145 0.00077 2.18583 A20 2.01695 0.00011 0.00273 -0.00023 0.00249 2.01944 A21 2.08112 -0.00027 -0.00203 -0.00122 -0.00325 2.07787 A22 2.12843 -0.00008 -0.00095 -0.00024 -0.00119 2.12724 A23 2.12457 -0.00008 -0.00092 -0.00022 -0.00114 2.12343 A24 2.03018 0.00016 0.00186 0.00047 0.00233 2.03251 D1 -1.11372 -0.00013 -0.00150 -0.00271 -0.00421 -1.11793 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.02300 -0.00009 0.00024 -0.00243 -0.00219 1.02081 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.11372 0.00013 0.00150 0.00271 0.00421 1.11793 D6 -1.00488 0.00004 0.00175 0.00028 0.00202 -1.00285 D7 1.00488 -0.00004 -0.00175 -0.00028 -0.00202 1.00285 D8 -1.02300 0.00009 -0.00024 0.00243 0.00219 -1.02081 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.14589 0.00020 0.00871 0.01942 0.02813 -2.11776 D11 1.00683 0.00020 0.00678 0.01993 0.02670 1.03354 D12 -0.09608 0.00000 0.00741 0.01591 0.02332 -0.07276 D13 3.05665 0.00000 0.00548 0.01642 0.02189 3.07854 D14 2.03621 0.00010 0.00846 0.01719 0.02566 2.06186 D15 -1.09425 0.00010 0.00653 0.01770 0.02423 -1.07002 D16 -2.03621 -0.00010 -0.00846 -0.01719 -0.02566 -2.06186 D17 1.09425 -0.00010 -0.00653 -0.01770 -0.02423 1.07002 D18 0.09608 0.00000 -0.00741 -0.01591 -0.02332 0.07276 D19 -3.05665 0.00000 -0.00548 -0.01642 -0.02189 -3.07854 D20 2.14589 -0.00020 -0.00871 -0.01942 -0.02813 2.11776 D21 -1.00683 -0.00020 -0.00678 -0.01993 -0.02670 -1.03354 D22 3.13203 0.00002 0.00283 -0.00065 0.00218 3.13421 D23 -0.01494 0.00006 0.00192 0.00195 0.00386 -0.01108 D24 0.00195 0.00001 0.00079 -0.00012 0.00067 0.00262 D25 3.13817 0.00006 -0.00012 0.00247 0.00236 3.14052 D26 -3.13203 -0.00002 -0.00283 0.00065 -0.00218 -3.13421 D27 0.01494 -0.00006 -0.00192 -0.00195 -0.00386 0.01108 D28 -0.00195 -0.00001 -0.00079 0.00012 -0.00067 -0.00262 D29 -3.13817 -0.00006 0.00012 -0.00247 -0.00236 -3.14052 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000151 0.000300 YES Maximum Displacement 0.031394 0.001800 NO RMS Displacement 0.013647 0.001200 NO Predicted change in Energy=-2.275396D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075637 -0.254964 -0.731017 2 1 0 0.876431 0.325090 -1.214043 3 1 0 -0.848089 -0.046362 -1.288783 4 6 0 -0.075637 0.254964 0.731017 5 1 0 0.848089 0.046362 1.288783 6 1 0 -0.876431 -0.325090 1.214043 7 6 0 -0.396009 1.726006 0.802354 8 6 0 0.374676 2.658685 1.381199 9 1 0 -1.332198 2.030412 0.329430 10 1 0 0.093110 3.707793 1.395137 11 1 0 1.315149 2.402622 1.865400 12 6 0 0.396009 -1.726006 -0.802354 13 6 0 -0.374676 -2.658685 -1.381199 14 1 0 1.332198 -2.030412 -0.329430 15 1 0 -0.093110 -3.707793 -1.395137 16 1 0 -1.315149 -2.402622 -1.865400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100477 0.000000 3 H 1.099039 1.765654 0.000000 4 C 1.555781 2.166705 2.183362 0.000000 5 H 2.183362 2.518458 3.086983 1.099039 0.000000 6 H 2.166705 3.064452 2.518458 1.100477 1.765654 7 C 2.549102 2.765416 2.778222 1.507214 2.146066 8 C 3.611126 3.526004 3.992647 2.530492 2.656481 9 H 2.886086 3.188805 2.676932 2.211885 3.100075 10 H 4.497141 4.343281 4.709879 3.520165 3.739971 11 H 3.916699 3.740532 4.541584 2.798847 2.470343 12 C 1.507214 2.146460 2.146066 2.549102 2.778222 13 C 2.530492 3.239772 2.656481 3.611126 3.992647 14 H 2.211885 2.557080 3.100075 2.886086 2.676932 15 H 3.520165 4.151741 3.739971 4.497141 4.709879 16 H 2.798847 3.559172 2.470343 3.916699 4.541584 6 7 8 9 10 6 H 0.000000 7 C 2.146460 0.000000 8 C 3.239772 1.341233 0.000000 9 H 2.557080 1.092140 2.101039 0.000000 10 H 4.151741 2.125584 1.086325 2.445576 0.000000 11 H 3.559172 2.125073 1.088351 3.083211 1.848783 12 C 2.765416 3.888286 4.898354 4.286994 5.869147 13 C 3.526004 4.898354 6.038773 5.082394 6.961243 14 H 3.188805 4.286994 5.082394 4.901367 6.118535 15 H 4.343281 5.869147 6.961243 6.118535 7.925353 16 H 3.740532 5.000730 6.246018 4.946651 7.067635 11 12 13 14 15 11 H 0.000000 12 C 5.000730 0.000000 13 C 6.246018 1.341233 0.000000 14 H 4.946651 1.092140 2.101039 0.000000 15 H 7.067635 2.125584 1.086325 2.445576 0.000000 16 H 6.627798 2.125073 1.088351 3.083211 1.848783 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 0.075637 -0.254964 -0.731017 2 1 0 0.876431 0.325090 -1.214043 3 1 0 -0.848089 -0.046362 -1.288783 4 6 0 -0.075637 0.254964 0.731017 5 1 0 0.848089 0.046362 1.288783 6 1 0 -0.876431 -0.325090 1.214043 7 6 0 -0.396009 1.726006 0.802354 8 6 0 0.374676 2.658685 1.381199 9 1 0 -1.332198 2.030412 0.329430 10 1 0 0.093110 3.707793 1.395137 11 1 0 1.315149 2.402622 1.865400 12 6 0 0.396009 -1.726006 -0.802354 13 6 0 -0.374676 -2.658685 -1.381199 14 1 0 1.332198 -2.030412 -0.329430 15 1 0 -0.093110 -3.707793 -1.395137 16 1 0 -1.315149 -2.402622 -1.865400 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1310767 1.3267663 1.3069488 Standard basis: 6-31+G (6D, 7F) There are 49 symmetry adapted basis functions of AG symmetry. There are 49 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. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.8617346087 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 49 49 NBsUse= 98 1.00D-06 NBFU= 49 49 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 (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=12873910. SCF Done: E(RB3LYP) = -234.571107217 A.U. after 9 cycles Convg = 0.5855D-08 -V/T = 2.0064 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 -0.000001316 0.000449105 0.000044884 2 1 -0.000038117 -0.000053643 -0.000020200 3 1 0.000024482 -0.000079572 0.000059276 4 6 0.000001316 -0.000449105 -0.000044884 5 1 -0.000024482 0.000079572 -0.000059276 6 1 0.000038117 0.000053643 0.000020200 7 6 -0.000163238 0.000202331 -0.000134294 8 6 0.000160947 0.000118888 0.000192716 9 1 0.000017654 -0.000136174 -0.000113106 10 1 0.000029225 0.000025821 0.000054609 11 1 0.000008931 0.000098108 0.000011396 12 6 0.000163238 -0.000202331 0.000134294 13 6 -0.000160947 -0.000118888 -0.000192716 14 1 -0.000017654 0.000136174 0.000113106 15 1 -0.000029225 -0.000025821 -0.000054609 16 1 -0.000008931 -0.000098108 -0.000011396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449105 RMS 0.000133491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000400775 RMS 0.000102085 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.85D-05 DEPred=-2.28D-05 R= 1.25D+00 SS= 1.41D+00 RLast= 8.82D-02 DXNew= 6.4172D-01 2.6467D-01 Trust test= 1.25D+00 RLast= 8.82D-02 DXMaxT set to 3.82D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00284 0.00648 0.01706 0.01710 Eigenvalues --- 0.03147 0.03198 0.03198 0.03227 0.04038 Eigenvalues --- 0.04073 0.05404 0.05416 0.09276 0.09319 Eigenvalues --- 0.12834 0.12946 0.15979 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.17382 0.21949 0.22000 Eigenvalues --- 0.22014 0.22537 0.27435 0.31460 0.33693 Eigenvalues --- 0.35273 0.35331 0.35424 0.36029 0.36369 Eigenvalues --- 0.36515 0.36649 0.36806 0.36806 0.37900 Eigenvalues --- 0.62905 0.69854 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.55615130D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46855 -0.58498 0.11643 Iteration 1 RMS(Cart)= 0.01004030 RMS(Int)= 0.00003355 Iteration 2 RMS(Cart)= 0.00004906 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 ClnCor: largest displacement from symmetrization is 7.50D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07960 -0.00005 0.00036 -0.00004 0.00032 2.07991 R2 2.07688 -0.00006 0.00001 0.00011 0.00012 2.07700 R3 2.94000 -0.00006 -0.00056 -0.00089 -0.00145 2.93855 R4 2.84822 0.00028 -0.00069 0.00059 -0.00010 2.84812 R5 2.07688 -0.00006 0.00001 0.00011 0.00012 2.07700 R6 2.07960 -0.00005 0.00036 -0.00004 0.00032 2.07991 R7 2.84822 0.00028 -0.00069 0.00059 -0.00010 2.84812 R8 2.53456 0.00040 0.00013 0.00033 0.00046 2.53502 R9 2.06385 -0.00001 -0.00010 0.00018 0.00007 2.06392 R10 2.05286 0.00001 -0.00023 0.00015 -0.00009 2.05277 R11 2.05669 -0.00001 -0.00021 0.00015 -0.00006 2.05663 R12 2.53456 0.00040 0.00013 0.00033 0.00046 2.53502 R13 2.06385 -0.00001 -0.00010 0.00018 0.00007 2.06392 R14 2.05286 0.00001 -0.00023 0.00015 -0.00009 2.05277 R15 2.05669 -0.00001 -0.00021 0.00015 -0.00006 2.05663 A1 1.86377 0.00001 -0.00135 0.00066 -0.00069 1.86308 A2 1.88648 0.00000 0.00002 0.00031 0.00033 1.88681 A3 1.91664 -0.00001 0.00009 -0.00049 -0.00040 1.91624 A4 1.91027 0.00003 0.00009 0.00031 0.00040 1.91066 A5 1.91759 -0.00005 -0.00050 0.00018 -0.00033 1.91726 A6 1.96605 0.00001 0.00151 -0.00088 0.00063 1.96668 A7 1.91027 0.00003 0.00009 0.00031 0.00040 1.91066 A8 1.88648 0.00000 0.00002 0.00031 0.00033 1.88681 A9 1.96605 0.00001 0.00151 -0.00088 0.00063 1.96668 A10 1.86377 0.00001 -0.00135 0.00066 -0.00069 1.86308 A11 1.91759 -0.00005 -0.00050 0.00018 -0.00033 1.91726 A12 1.91664 -0.00001 0.00009 -0.00049 -0.00040 1.91624 A13 2.18583 0.00008 0.00055 -0.00011 0.00044 2.18628 A14 2.01944 -0.00020 0.00040 -0.00077 -0.00037 2.01907 A15 2.07787 0.00012 -0.00095 0.00090 -0.00005 2.07782 A16 2.12724 0.00002 -0.00029 -0.00005 -0.00034 2.12690 A17 2.12343 0.00009 -0.00027 0.00059 0.00031 2.12374 A18 2.03251 -0.00011 0.00057 -0.00054 0.00002 2.03253 A19 2.18583 0.00008 0.00055 -0.00011 0.00044 2.18628 A20 2.01944 -0.00020 0.00040 -0.00077 -0.00037 2.01907 A21 2.07787 0.00012 -0.00095 0.00090 -0.00005 2.07782 A22 2.12724 0.00002 -0.00029 -0.00005 -0.00034 2.12690 A23 2.12343 0.00009 -0.00027 0.00059 0.00031 2.12374 A24 2.03251 -0.00011 0.00057 -0.00054 0.00002 2.03253 D1 -1.11793 0.00003 -0.00155 0.00112 -0.00043 -1.11836 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.02081 0.00001 -0.00109 0.00097 -0.00013 1.02068 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.11793 -0.00003 0.00155 -0.00112 0.00043 1.11836 D6 -1.00285 -0.00003 0.00046 -0.00016 0.00030 -1.00255 D7 1.00285 0.00003 -0.00046 0.00016 -0.00030 1.00255 D8 -1.02081 -0.00001 0.00109 -0.00097 0.00013 -1.02068 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.11776 0.00007 0.01073 0.00910 0.01983 -2.09794 D11 1.03354 0.00005 0.01060 0.00645 0.01706 1.05059 D12 -0.07276 0.00005 0.00884 0.00971 0.01855 -0.05421 D13 3.07854 0.00003 0.00872 0.00707 0.01578 3.09432 D14 2.06186 0.00007 0.00964 0.00963 0.01927 2.08113 D15 -1.07002 0.00004 0.00951 0.00698 0.01650 -1.05353 D16 -2.06186 -0.00007 -0.00964 -0.00963 -0.01927 -2.08113 D17 1.07002 -0.00004 -0.00951 -0.00698 -0.01650 1.05353 D18 0.07276 -0.00005 -0.00884 -0.00971 -0.01855 0.05421 D19 -3.07854 -0.00003 -0.00872 -0.00707 -0.01578 -3.09432 D20 2.11776 -0.00007 -0.01073 -0.00910 -0.01983 2.09794 D21 -1.03354 -0.00005 -0.01060 -0.00645 -0.01706 -1.05059 D22 3.13421 0.00004 0.00022 0.00341 0.00364 3.13785 D23 -0.01108 0.00002 0.00127 0.00142 0.00269 -0.00839 D24 0.00262 0.00002 0.00009 0.00069 0.00078 0.00341 D25 3.14052 0.00000 0.00114 -0.00130 -0.00017 3.14035 D26 -3.13421 -0.00004 -0.00022 -0.00341 -0.00364 -3.13785 D27 0.01108 -0.00002 -0.00127 -0.00142 -0.00269 0.00839 D28 -0.00262 -0.00002 -0.00009 -0.00069 -0.00078 -0.00341 D29 -3.14052 0.00000 -0.00114 0.00130 0.00017 -3.14035 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.024619 0.001800 NO RMS Displacement 0.010036 0.001200 NO Predicted change in Energy=-5.734215D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069904 -0.257858 -0.730163 2 1 0 0.866430 0.320616 -1.222434 3 1 0 -0.858152 -0.052026 -1.281859 4 6 0 -0.069904 0.257858 0.730163 5 1 0 0.858152 0.052026 1.281859 6 1 0 -0.866430 -0.320616 1.222434 7 6 0 -0.390591 1.728903 0.798846 8 6 0 0.373884 2.661647 1.386318 9 1 0 -1.323044 2.033047 0.318341 10 1 0 0.090145 3.710123 1.400259 11 1 0 1.310376 2.406205 1.878427 12 6 0 0.390591 -1.728903 -0.798846 13 6 0 -0.373884 -2.661647 -1.386318 14 1 0 1.323044 -2.033047 -0.318341 15 1 0 -0.090145 -3.710123 -1.400259 16 1 0 -1.310376 -2.406205 -1.878427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100643 0.000000 3 H 1.099101 1.765383 0.000000 4 C 1.555012 2.166402 2.183025 0.000000 5 H 2.183025 2.518669 3.086937 1.099101 0.000000 6 H 2.166402 3.064533 2.518669 1.100643 1.765383 7 C 2.548949 2.765673 2.778426 1.507160 2.145828 8 C 3.618757 3.539578 4.000138 2.530946 2.656228 9 H 2.878873 3.178081 2.669137 2.211618 3.100069 10 H 4.503774 4.355444 4.716650 3.520338 3.739723 11 H 3.929472 3.763258 4.553331 2.799836 2.470336 12 C 1.507160 2.146248 2.145828 2.548949 2.778426 13 C 2.530946 3.234057 2.656228 3.618757 4.000138 14 H 2.211618 2.562345 3.100069 2.878873 2.669137 15 H 3.520338 4.146506 3.739723 4.503774 4.716650 16 H 2.799836 3.550263 2.470336 3.929472 4.553331 6 7 8 9 10 6 H 0.000000 7 C 2.146248 0.000000 8 C 3.234057 1.341476 0.000000 9 H 2.562345 1.092180 2.101256 0.000000 10 H 4.146506 2.125568 1.086280 2.445452 0.000000 11 H 3.550263 2.125447 1.088320 3.083507 1.848732 12 C 2.765673 3.888352 4.904299 4.282162 5.874464 13 C 3.539578 4.904299 6.048481 5.083986 6.969920 14 H 3.178081 4.282162 5.083986 4.892878 6.120263 15 H 4.355444 5.874464 6.969920 6.120263 7.933187 16 H 3.763258 5.011279 6.259267 4.953071 7.079599 11 12 13 14 15 11 H 0.000000 12 C 5.011279 0.000000 13 C 6.259267 1.341476 0.000000 14 H 4.953071 1.092180 2.101256 0.000000 15 H 7.079599 2.125568 1.086280 2.445452 0.000000 16 H 6.643914 2.125447 1.088320 3.083507 1.848732 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 0.069904 -0.257858 -0.730163 2 1 0 0.866430 0.320616 -1.222434 3 1 0 -0.858152 -0.052026 -1.281859 4 6 0 -0.069904 0.257858 0.730163 5 1 0 0.858152 0.052026 1.281859 6 1 0 -0.866430 -0.320616 1.222434 7 6 0 -0.390591 1.728903 0.798846 8 6 0 0.373884 2.661647 1.386318 9 1 0 -1.323044 2.033047 0.318341 10 1 0 0.090145 3.710123 1.400259 11 1 0 1.310376 2.406205 1.878427 12 6 0 0.390591 -1.728903 -0.798846 13 6 0 -0.373884 -2.661647 -1.386318 14 1 0 1.323044 -2.033047 -0.318341 15 1 0 -0.090145 -3.710123 -1.400259 16 1 0 -1.310376 -2.406205 -1.878427 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2543114 1.3239515 1.3033410 Standard basis: 6-31+G (6D, 7F) There are 49 symmetry adapted basis functions of AG symmetry. There are 49 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. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.8085757043 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 49 49 NBsUse= 98 1.00D-06 NBFU= 49 49 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 (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=12873910. SCF Done: E(RB3LYP) = -234.571115184 A.U. after 9 cycles Convg = 0.4751D-08 -V/T = 2.0064 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 -0.000036504 0.000464980 -0.000125233 2 1 -0.000020501 -0.000091438 0.000030147 3 1 0.000040613 -0.000074023 0.000062497 4 6 0.000036504 -0.000464980 0.000125233 5 1 -0.000040613 0.000074023 -0.000062497 6 1 0.000020501 0.000091438 -0.000030147 7 6 -0.000098595 0.000391679 0.000059162 8 6 -0.000022182 -0.000097089 0.000047710 9 1 0.000019351 -0.000116804 -0.000074343 10 1 0.000055423 0.000064761 0.000010207 11 1 0.000014750 0.000073047 0.000003474 12 6 0.000098595 -0.000391679 -0.000059162 13 6 0.000022182 0.000097089 -0.000047710 14 1 -0.000019351 0.000116804 0.000074343 15 1 -0.000055423 -0.000064761 -0.000010207 16 1 -0.000014750 -0.000073047 -0.000003474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464980 RMS 0.000139232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000304922 RMS 0.000072663 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= -7.97D-06 DEPred=-5.73D-06 R= 1.39D+00 SS= 1.41D+00 RLast= 6.24D-02 DXNew= 6.4172D-01 1.8713D-01 Trust test= 1.39D+00 RLast= 6.24D-02 DXMaxT set to 3.82D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00207 0.00230 0.00648 0.01706 0.01755 Eigenvalues --- 0.03151 0.03198 0.03198 0.03297 0.04032 Eigenvalues --- 0.04067 0.05401 0.05537 0.09254 0.09328 Eigenvalues --- 0.12839 0.12980 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16971 0.21948 0.22000 Eigenvalues --- 0.22013 0.22743 0.27637 0.31460 0.33649 Eigenvalues --- 0.35331 0.35350 0.35424 0.36093 0.36369 Eigenvalues --- 0.36569 0.36649 0.36806 0.36971 0.37825 Eigenvalues --- 0.62905 0.67622 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-7.41312682D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43466 -0.42891 -0.10040 0.09465 Iteration 1 RMS(Cart)= 0.00442861 RMS(Int)= 0.00000688 Iteration 2 RMS(Cart)= 0.00000907 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 ClnCor: largest displacement from symmetrization is 1.50D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07991 -0.00008 -0.00003 -0.00011 -0.00014 2.07977 R2 2.07700 -0.00008 -0.00011 -0.00007 -0.00017 2.07683 R3 2.93855 0.00009 -0.00015 0.00004 -0.00011 2.93844 R4 2.84812 0.00030 0.00053 0.00043 0.00097 2.84909 R5 2.07700 -0.00008 -0.00011 -0.00007 -0.00017 2.07683 R6 2.07991 -0.00008 -0.00003 -0.00011 -0.00014 2.07977 R7 2.84812 0.00030 0.00053 0.00043 0.00097 2.84909 R8 2.53502 0.00009 0.00051 -0.00044 0.00007 2.53509 R9 2.06392 -0.00002 -0.00001 -0.00003 -0.00003 2.06389 R10 2.05277 0.00005 0.00002 0.00010 0.00012 2.05289 R11 2.05663 0.00000 -0.00001 0.00001 -0.00001 2.05662 R12 2.53502 0.00009 0.00051 -0.00044 0.00007 2.53509 R13 2.06392 -0.00002 -0.00001 -0.00003 -0.00003 2.06389 R14 2.05277 0.00005 0.00002 0.00010 0.00012 2.05289 R15 2.05663 0.00000 -0.00001 0.00001 -0.00001 2.05662 A1 1.86308 0.00003 0.00000 0.00041 0.00041 1.86349 A2 1.88681 0.00002 0.00007 0.00034 0.00041 1.88723 A3 1.91624 -0.00003 -0.00006 -0.00058 -0.00064 1.91560 A4 1.91066 0.00001 0.00018 0.00005 0.00023 1.91089 A5 1.91726 -0.00003 -0.00042 0.00007 -0.00035 1.91691 A6 1.96668 0.00000 0.00023 -0.00025 -0.00002 1.96666 A7 1.91066 0.00001 0.00018 0.00005 0.00023 1.91089 A8 1.88681 0.00002 0.00007 0.00034 0.00041 1.88723 A9 1.96668 0.00000 0.00023 -0.00025 -0.00002 1.96666 A10 1.86308 0.00003 0.00000 0.00041 0.00041 1.86349 A11 1.91726 -0.00003 -0.00042 0.00007 -0.00035 1.91691 A12 1.91624 -0.00003 -0.00006 -0.00058 -0.00064 1.91560 A13 2.18628 0.00003 0.00035 -0.00018 0.00017 2.18645 A14 2.01907 -0.00015 -0.00077 -0.00015 -0.00092 2.01815 A15 2.07782 0.00011 0.00042 0.00032 0.00075 2.07856 A16 2.12690 0.00005 0.00006 0.00015 0.00021 2.12711 A17 2.12374 0.00005 0.00034 0.00003 0.00037 2.12412 A18 2.03253 -0.00010 -0.00040 -0.00018 -0.00058 2.03195 A19 2.18628 0.00003 0.00035 -0.00018 0.00017 2.18645 A20 2.01907 -0.00015 -0.00077 -0.00015 -0.00092 2.01815 A21 2.07782 0.00011 0.00042 0.00032 0.00075 2.07856 A22 2.12690 0.00005 0.00006 0.00015 0.00021 2.12711 A23 2.12374 0.00005 0.00034 0.00003 0.00037 2.12412 A24 2.03253 -0.00010 -0.00040 -0.00018 -0.00058 2.03195 D1 -1.11836 0.00005 0.00013 0.00071 0.00084 -1.11752 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.02068 0.00002 -0.00012 0.00066 0.00054 1.02122 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.11836 -0.00005 -0.00013 -0.00071 -0.00084 1.11752 D6 -1.00255 -0.00002 -0.00026 -0.00005 -0.00031 -1.00286 D7 1.00255 0.00002 0.00026 0.00005 0.00031 1.00286 D8 -1.02068 -0.00002 0.00012 -0.00066 -0.00054 -1.02122 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.09794 0.00001 0.00679 0.00124 0.00802 -2.08992 D11 1.05059 0.00003 0.00602 0.00240 0.00841 1.05900 D12 -0.05421 0.00001 0.00650 0.00144 0.00794 -0.04626 D13 3.09432 0.00003 0.00573 0.00260 0.00833 3.10266 D14 2.08113 0.00001 0.00658 0.00138 0.00796 2.08909 D15 -1.05353 0.00002 0.00581 0.00253 0.00835 -1.04518 D16 -2.08113 -0.00001 -0.00658 -0.00138 -0.00796 -2.08909 D17 1.05353 -0.00002 -0.00581 -0.00253 -0.00835 1.04518 D18 0.05421 -0.00001 -0.00650 -0.00144 -0.00794 0.04626 D19 -3.09432 -0.00003 -0.00573 -0.00260 -0.00833 -3.10266 D20 2.09794 -0.00001 -0.00679 -0.00124 -0.00802 2.08992 D21 -1.05059 -0.00003 -0.00602 -0.00240 -0.00841 -1.05900 D22 3.13785 -0.00003 0.00095 -0.00135 -0.00040 3.13745 D23 -0.00839 0.00001 0.00075 0.00010 0.00086 -0.00753 D24 0.00341 -0.00001 0.00016 -0.00015 0.00001 0.00342 D25 3.14035 0.00002 -0.00003 0.00130 0.00126 -3.14157 D26 -3.13785 0.00003 -0.00095 0.00135 0.00040 -3.13745 D27 0.00839 -0.00001 -0.00075 -0.00010 -0.00086 0.00753 D28 -0.00341 0.00001 -0.00016 0.00015 -0.00001 -0.00342 D29 -3.14035 -0.00002 0.00003 -0.00130 -0.00126 3.14157 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.011223 0.001800 NO RMS Displacement 0.004428 0.001200 NO Predicted change in Energy=-1.459502D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067368 -0.258736 -0.730061 2 1 0 0.862108 0.318812 -1.226123 3 1 0 -0.862713 -0.054405 -1.278715 4 6 0 -0.067368 0.258736 0.730061 5 1 0 0.862713 0.054405 1.278715 6 1 0 -0.862108 -0.318812 1.226123 7 6 0 -0.388561 1.730227 0.798043 8 6 0 0.373264 2.662975 1.389023 9 1 0 -1.319005 2.033594 0.313214 10 1 0 0.089588 3.711548 1.401928 11 1 0 1.308196 2.408086 1.884367 12 6 0 0.388561 -1.730227 -0.798043 13 6 0 -0.373264 -2.662975 -1.389023 14 1 0 1.319005 -2.033594 -0.313214 15 1 0 -0.089588 -3.711548 -1.401928 16 1 0 -1.308196 -2.408086 -1.884367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100568 0.000000 3 H 1.099010 1.765520 0.000000 4 C 1.554955 2.166607 2.183074 0.000000 5 H 2.183074 2.518754 3.086969 1.099010 0.000000 6 H 2.166607 3.064798 2.518754 1.100568 1.765520 7 C 2.549303 2.766498 2.778966 1.507671 2.145952 8 C 3.622221 3.545851 4.003576 2.531552 2.656382 9 H 2.874931 3.172899 2.664991 2.211442 3.099882 10 H 4.506554 4.360516 4.719653 3.521072 3.740000 11 H 3.935330 3.773487 4.558705 2.800768 2.470846 12 C 1.507671 2.146173 2.145952 2.549303 2.778966 13 C 2.531552 3.231676 2.656382 3.622221 4.003576 14 H 2.211442 2.564365 3.099882 2.874931 2.664991 15 H 3.521072 4.144928 3.740000 4.506554 4.719653 16 H 2.800768 3.546755 2.470846 3.935330 4.558705 6 7 8 9 10 6 H 0.000000 7 C 2.146173 0.000000 8 C 3.231676 1.341512 0.000000 9 H 2.564365 1.092161 2.101728 0.000000 10 H 4.144928 2.125779 1.086344 2.446418 0.000000 11 H 3.546755 2.125694 1.088316 3.083983 1.848450 12 C 2.766498 3.889235 4.907517 4.279839 5.877259 13 C 3.545851 4.907517 6.053148 5.084270 6.974108 14 H 3.172899 4.279839 5.084270 4.888100 6.120444 15 H 4.360516 5.877259 6.974108 6.120444 7.937006 16 H 3.773487 5.016640 6.265624 4.955602 7.085439 11 12 13 14 15 11 H 0.000000 12 C 5.016640 0.000000 13 C 6.265624 1.341512 0.000000 14 H 4.955602 1.092161 2.101728 0.000000 15 H 7.085439 2.125779 1.086344 2.446418 0.000000 16 H 6.651644 2.125694 1.088316 3.083983 1.848450 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 0.067368 -0.258736 -0.730061 2 1 0 0.862108 0.318812 -1.226123 3 1 0 -0.862713 -0.054405 -1.278715 4 6 0 -0.067368 0.258736 0.730061 5 1 0 0.862713 0.054405 1.278715 6 1 0 -0.862108 -0.318812 1.226123 7 6 0 -0.388561 1.730227 0.798043 8 6 0 0.373264 2.662975 1.389023 9 1 0 -1.319005 2.033594 0.313214 10 1 0 0.089588 3.711548 1.401928 11 1 0 1.308196 2.408086 1.884367 12 6 0 0.388561 -1.730227 -0.798043 13 6 0 -0.373264 -2.662975 -1.389023 14 1 0 1.319005 -2.033594 -0.313214 15 1 0 -0.089588 -3.711548 -1.401928 16 1 0 -1.308196 -2.408086 -1.884367 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3011760 1.3224662 1.3015350 Standard basis: 6-31+G (6D, 7F) There are 49 symmetry adapted basis functions of AG symmetry. There are 49 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. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.7652065552 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 49 49 NBsUse= 98 1.00D-06 NBFU= 49 49 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 (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (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=12873910. SCF Done: E(RB3LYP) = -234.571116996 A.U. after 8 cycles Convg = 0.5465D-08 -V/T = 2.0064 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 -0.000003134 0.000143178 -0.000050322 2 1 0.000000001 -0.000014613 0.000020668 3 1 0.000019991 -0.000023561 0.000015380 4 6 0.000003134 -0.000143178 0.000050322 5 1 -0.000019991 0.000023561 -0.000015380 6 1 -0.000000001 0.000014613 -0.000020668 7 6 0.000019524 0.000142523 -0.000012243 8 6 -0.000026474 -0.000050729 -0.000046515 9 1 -0.000002704 -0.000032773 -0.000004771 10 1 0.000009601 0.000014729 0.000015299 11 1 -0.000006401 0.000015903 0.000015105 12 6 -0.000019524 -0.000142523 0.000012243 13 6 0.000026474 0.000050729 0.000046515 14 1 0.000002704 0.000032773 0.000004771 15 1 -0.000009601 -0.000014729 -0.000015299 16 1 0.000006401 -0.000015903 -0.000015105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143178 RMS 0.000047137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000075944 RMS 0.000019663 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.81D-06 DEPred=-1.46D-06 R= 1.24D+00 SS= 1.41D+00 RLast= 2.86D-02 DXNew= 6.4172D-01 8.5710D-02 Trust test= 1.24D+00 RLast= 2.86D-02 DXMaxT set to 3.82D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00230 0.00648 0.01707 0.01785 Eigenvalues --- 0.03154 0.03198 0.03198 0.03381 0.04033 Eigenvalues --- 0.04068 0.05185 0.05400 0.09269 0.09328 Eigenvalues --- 0.12839 0.13019 0.14432 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16033 0.21940 0.21949 Eigenvalues --- 0.22000 0.22870 0.27671 0.29743 0.31460 Eigenvalues --- 0.35087 0.35331 0.35424 0.35534 0.36369 Eigenvalues --- 0.36447 0.36649 0.36730 0.36806 0.37787 Eigenvalues --- 0.62905 0.68386 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.46184443D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04647 0.04690 -0.18276 0.09870 -0.00932 Iteration 1 RMS(Cart)= 0.00015696 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000017 ClnCor: largest displacement from symmetrization is 7.88D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07977 -0.00002 -0.00007 -0.00001 -0.00008 2.07969 R2 2.07683 -0.00003 -0.00002 -0.00008 -0.00010 2.07673 R3 2.93844 -0.00001 0.00003 -0.00002 0.00001 2.93845 R4 2.84909 0.00008 0.00025 0.00009 0.00034 2.84943 R5 2.07683 -0.00003 -0.00002 -0.00008 -0.00010 2.07673 R6 2.07977 -0.00002 -0.00007 -0.00001 -0.00008 2.07969 R7 2.84909 0.00008 0.00025 0.00009 0.00034 2.84943 R8 2.53509 -0.00003 0.00006 -0.00014 -0.00007 2.53502 R9 2.06389 -0.00001 0.00002 -0.00005 -0.00003 2.06385 R10 2.05289 0.00001 0.00005 -0.00001 0.00004 2.05293 R11 2.05662 0.00000 0.00004 -0.00003 0.00001 2.05663 R12 2.53509 -0.00003 0.00006 -0.00014 -0.00007 2.53502 R13 2.06389 -0.00001 0.00002 -0.00005 -0.00003 2.06385 R14 2.05289 0.00001 0.00005 -0.00001 0.00004 2.05293 R15 2.05662 0.00000 0.00004 -0.00003 0.00001 2.05663 A1 1.86349 0.00001 0.00026 0.00000 0.00026 1.86375 A2 1.88723 0.00000 0.00004 0.00002 0.00006 1.88728 A3 1.91560 0.00001 -0.00007 0.00009 0.00002 1.91563 A4 1.91089 0.00001 0.00003 -0.00001 0.00002 1.91091 A5 1.91691 0.00000 0.00001 -0.00013 -0.00012 1.91679 A6 1.96666 -0.00003 -0.00024 0.00003 -0.00021 1.96645 A7 1.91089 0.00001 0.00003 -0.00001 0.00002 1.91091 A8 1.88723 0.00000 0.00004 0.00002 0.00006 1.88728 A9 1.96666 -0.00003 -0.00024 0.00003 -0.00021 1.96645 A10 1.86349 0.00001 0.00026 0.00000 0.00026 1.86375 A11 1.91691 0.00000 0.00001 -0.00013 -0.00012 1.91679 A12 1.91560 0.00001 -0.00007 0.00009 0.00002 1.91563 A13 2.18645 0.00000 -0.00003 0.00002 -0.00001 2.18644 A14 2.01815 -0.00003 -0.00024 -0.00004 -0.00028 2.01787 A15 2.07856 0.00003 0.00027 0.00002 0.00030 2.07886 A16 2.12711 0.00002 0.00006 0.00010 0.00017 2.12728 A17 2.12412 0.00001 0.00013 -0.00006 0.00007 2.12418 A18 2.03195 -0.00003 -0.00019 -0.00004 -0.00023 2.03172 A19 2.18645 0.00000 -0.00003 0.00002 -0.00001 2.18644 A20 2.01815 -0.00003 -0.00024 -0.00004 -0.00028 2.01787 A21 2.07856 0.00003 0.00027 0.00002 0.00030 2.07886 A22 2.12711 0.00002 0.00006 0.00010 0.00017 2.12728 A23 2.12412 0.00001 0.00013 -0.00006 0.00007 2.12418 A24 2.03195 -0.00003 -0.00019 -0.00004 -0.00023 2.03172 D1 -1.11752 0.00001 0.00034 0.00001 0.00035 -1.11717 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.02122 0.00000 0.00021 -0.00015 0.00007 1.02128 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.11752 -0.00001 -0.00034 -0.00001 -0.00035 1.11717 D6 -1.00286 -0.00001 -0.00013 -0.00015 -0.00028 -1.00314 D7 1.00286 0.00001 0.00013 0.00015 0.00028 1.00314 D8 -1.02122 0.00000 -0.00021 0.00015 -0.00007 -1.02128 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.08992 0.00000 -0.00009 0.00019 0.00010 -2.08982 D11 1.05900 -0.00001 -0.00025 -0.00002 -0.00027 1.05874 D12 -0.04626 0.00001 0.00018 0.00017 0.00035 -0.04591 D13 3.10266 0.00000 0.00003 -0.00004 -0.00001 3.10264 D14 2.08909 0.00000 0.00007 0.00008 0.00015 2.08924 D15 -1.04518 0.00000 -0.00009 -0.00013 -0.00022 -1.04539 D16 -2.08909 0.00000 -0.00007 -0.00008 -0.00015 -2.08924 D17 1.04518 0.00000 0.00009 0.00013 0.00022 1.04539 D18 0.04626 -0.00001 -0.00018 -0.00017 -0.00035 0.04591 D19 -3.10266 0.00000 -0.00003 0.00004 0.00001 -3.10264 D20 2.08992 0.00000 0.00009 -0.00019 -0.00010 2.08982 D21 -1.05900 0.00001 0.00025 0.00002 0.00027 -1.05874 D22 3.13745 0.00001 0.00019 0.00020 0.00039 3.13784 D23 -0.00753 0.00000 -0.00001 -0.00003 -0.00004 -0.00757 D24 0.00342 0.00001 0.00003 -0.00002 0.00001 0.00343 D25 -3.14157 -0.00001 -0.00017 -0.00025 -0.00042 3.14120 D26 -3.13745 -0.00001 -0.00019 -0.00020 -0.00039 -3.13784 D27 0.00753 0.00000 0.00001 0.00003 0.00004 0.00757 D28 -0.00342 -0.00001 -0.00003 0.00002 -0.00001 -0.00343 D29 3.14157 0.00001 0.00017 0.00025 0.00042 -3.14120 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000408 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-9.371537D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1006 -DE/DX = 0.0 ! ! R2 R(1,3) 1.099 -DE/DX = 0.0 ! ! R3 R(1,4) 1.555 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5077 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.099 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1006 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5077 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.3415 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0922 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0863 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0883 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3415 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0922 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0863 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0883 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.7703 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.1301 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.756 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.486 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.8308 -DE/DX = 0.0 ! ! A6 A(4,1,12) 112.6812 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.486 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.1301 -DE/DX = 0.0 ! ! A9 A(1,4,7) 112.6812 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.7703 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.8308 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.756 -DE/DX = 0.0 ! ! A13 A(4,7,8) 125.2744 -DE/DX = 0.0 ! ! A14 A(4,7,9) 115.6314 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.0929 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8747 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.7028 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.4222 -DE/DX = 0.0 ! ! A19 A(1,12,13) 125.2744 -DE/DX = 0.0 ! ! A20 A(1,12,14) 115.6314 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.0929 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8747 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.7028 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4222 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -64.029 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 58.5115 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 64.029 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -57.4595 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) 57.4595 -DE/DX = 0.0 ! ! D8 D(12,1,4,6) -58.5115 -DE/DX = 0.0 ! ! D9 D(12,1,4,7) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -119.7434 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) 60.6764 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -2.6508 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) 177.7691 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) 119.696 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) -59.8842 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -119.696 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) 59.8842 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 2.6508 -DE/DX = 0.0 ! ! D19 D(5,4,7,9) -177.7691 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 119.7434 -DE/DX = 0.0 ! ! D21 D(6,4,7,9) -60.6764 -DE/DX = 0.0 ! ! D22 D(4,7,8,10) 179.7627 -DE/DX = 0.0 ! ! D23 D(4,7,8,11) -0.4317 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.1958 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 180.0015 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) -179.7627 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) 0.4317 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.1958 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -180.0015 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067368 -0.258736 -0.730061 2 1 0 0.862108 0.318812 -1.226123 3 1 0 -0.862713 -0.054405 -1.278715 4 6 0 -0.067368 0.258736 0.730061 5 1 0 0.862713 0.054405 1.278715 6 1 0 -0.862108 -0.318812 1.226123 7 6 0 -0.388561 1.730227 0.798043 8 6 0 0.373264 2.662975 1.389023 9 1 0 -1.319005 2.033594 0.313214 10 1 0 0.089588 3.711548 1.401928 11 1 0 1.308196 2.408086 1.884367 12 6 0 0.388561 -1.730227 -0.798043 13 6 0 -0.373264 -2.662975 -1.389023 14 1 0 1.319005 -2.033594 -0.313214 15 1 0 -0.089588 -3.711548 -1.401928 16 1 0 -1.308196 -2.408086 -1.884367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100568 0.000000 3 H 1.099010 1.765520 0.000000 4 C 1.554955 2.166607 2.183074 0.000000 5 H 2.183074 2.518754 3.086969 1.099010 0.000000 6 H 2.166607 3.064798 2.518754 1.100568 1.765520 7 C 2.549303 2.766498 2.778966 1.507671 2.145952 8 C 3.622221 3.545851 4.003576 2.531552 2.656382 9 H 2.874931 3.172899 2.664991 2.211442 3.099882 10 H 4.506554 4.360516 4.719653 3.521072 3.740000 11 H 3.935330 3.773487 4.558705 2.800768 2.470846 12 C 1.507671 2.146173 2.145952 2.549303 2.778966 13 C 2.531552 3.231676 2.656382 3.622221 4.003576 14 H 2.211442 2.564365 3.099882 2.874931 2.664991 15 H 3.521072 4.144928 3.740000 4.506554 4.719653 16 H 2.800768 3.546755 2.470846 3.935330 4.558705 6 7 8 9 10 6 H 0.000000 7 C 2.146173 0.000000 8 C 3.231676 1.341512 0.000000 9 H 2.564365 1.092161 2.101728 0.000000 10 H 4.144928 2.125779 1.086344 2.446418 0.000000 11 H 3.546755 2.125694 1.088316 3.083983 1.848450 12 C 2.766498 3.889235 4.907517 4.279839 5.877259 13 C 3.545851 4.907517 6.053148 5.084270 6.974108 14 H 3.172899 4.279839 5.084270 4.888100 6.120444 15 H 4.360516 5.877259 6.974108 6.120444 7.937006 16 H 3.773487 5.016640 6.265624 4.955602 7.085439 11 12 13 14 15 11 H 0.000000 12 C 5.016640 0.000000 13 C 6.265624 1.341512 0.000000 14 H 4.955602 1.092161 2.101728 0.000000 15 H 7.085439 2.125779 1.086344 2.446418 0.000000 16 H 6.651644 2.125694 1.088316 3.083983 1.848450 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 0.067368 -0.258736 -0.730061 2 1 0 0.862108 0.318812 -1.226123 3 1 0 -0.862713 -0.054405 -1.278715 4 6 0 -0.067368 0.258736 0.730061 5 1 0 0.862713 0.054405 1.278715 6 1 0 -0.862108 -0.318812 1.226123 7 6 0 -0.388561 1.730227 0.798043 8 6 0 0.373264 2.662975 1.389023 9 1 0 -1.319005 2.033594 0.313214 10 1 0 0.089588 3.711548 1.401928 11 1 0 1.308196 2.408086 1.884367 12 6 0 0.388561 -1.730227 -0.798043 13 6 0 -0.373264 -2.662975 -1.389023 14 1 0 1.319005 -2.033594 -0.313214 15 1 0 -0.089588 -3.711548 -1.401928 16 1 0 -1.308196 -2.408086 -1.884367 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3011760 1.3224662 1.3015350 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.19679 -10.19678 -10.19149 -10.19138 -10.18306 Alpha occ. eigenvalues -- -10.18305 -0.82015 -0.78132 -0.72176 -0.64200 Alpha occ. eigenvalues -- -0.56633 -0.55789 -0.48499 -0.46975 -0.45109 Alpha occ. eigenvalues -- -0.41243 -0.41160 -0.38963 -0.35976 -0.34635 Alpha occ. eigenvalues -- -0.33884 -0.27024 -0.25750 Alpha virt. eigenvalues -- -0.00335 0.00048 0.01248 0.01997 0.02503 Alpha virt. eigenvalues -- 0.03835 0.03980 0.05045 0.06669 0.06945 Alpha virt. eigenvalues -- 0.07678 0.08224 0.08273 0.10324 0.10584 Alpha virt. eigenvalues -- 0.11078 0.11858 0.12375 0.15088 0.15413 Alpha virt. eigenvalues -- 0.16059 0.16785 0.18520 0.18860 0.20410 Alpha virt. eigenvalues -- 0.20456 0.22146 0.22682 0.24072 0.24687 Alpha virt. eigenvalues -- 0.25278 0.26914 0.27245 0.27371 0.28237 Alpha virt. eigenvalues -- 0.33730 0.35723 0.37219 0.37895 0.41237 Alpha virt. eigenvalues -- 0.42953 0.61753 0.62996 0.66854 0.67659 Alpha virt. eigenvalues -- 0.68502 0.69259 0.69393 0.71867 0.74617 Alpha virt. eigenvalues -- 0.75678 0.77021 0.81386 0.82575 0.86474 Alpha virt. eigenvalues -- 0.86499 0.93062 0.95990 0.98742 1.00454 Alpha virt. eigenvalues -- 1.01516 1.05831 1.07417 1.07574 1.10144 Alpha virt. eigenvalues -- 1.11662 1.16544 1.16656 1.21279 1.28334 Alpha virt. eigenvalues -- 1.28520 1.37446 1.38439 1.42715 1.64647 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.186986 0.405323 0.412116 -0.229857 -0.052375 -0.082168 2 H 0.405323 0.533630 -0.034652 -0.082168 -0.004732 0.004804 3 H 0.412116 -0.034652 0.546321 -0.052375 0.004473 -0.004732 4 C -0.229857 -0.082168 -0.052375 6.186986 0.412116 0.405323 5 H -0.052375 -0.004732 0.004473 0.412116 0.546321 -0.034652 6 H -0.082168 0.004804 -0.004732 0.405323 -0.034652 0.533630 7 C 0.048366 0.009768 -0.005865 -0.007744 -0.091935 -0.023472 8 C -0.011294 -0.001682 0.008193 0.019970 0.018794 -0.014970 9 H 0.019748 -0.000352 0.002309 -0.056683 0.004010 -0.002545 10 H 0.000763 -0.000043 0.000014 0.014018 0.000213 -0.000168 11 H 0.004221 0.000023 -0.000001 0.015430 0.003346 0.000146 12 C -0.007744 -0.023472 -0.091935 0.048366 -0.005865 0.009768 13 C 0.019970 -0.014970 0.018794 -0.011294 0.008193 -0.001682 14 H -0.056683 -0.002545 0.004010 0.019748 0.002309 -0.000352 15 H 0.014018 -0.000168 0.000213 0.000763 0.000014 -0.000043 16 H 0.015430 0.000146 0.003346 0.004221 -0.000001 0.000023 7 8 9 10 11 12 1 C 0.048366 -0.011294 0.019748 0.000763 0.004221 -0.007744 2 H 0.009768 -0.001682 -0.000352 -0.000043 0.000023 -0.023472 3 H -0.005865 0.008193 0.002309 0.000014 -0.000001 -0.091935 4 C -0.007744 0.019970 -0.056683 0.014018 0.015430 0.048366 5 H -0.091935 0.018794 0.004010 0.000213 0.003346 -0.005865 6 H -0.023472 -0.014970 -0.002545 -0.000168 0.000146 0.009768 7 C 5.384446 0.430409 0.302827 -0.050279 -0.131785 -0.100454 8 C 0.430409 5.116676 0.021379 0.384459 0.443863 0.011120 9 H 0.302827 0.021379 0.546315 -0.005423 0.004287 -0.000025 10 H -0.050279 0.384459 -0.005423 0.522877 -0.032604 -0.000135 11 H -0.131785 0.443863 0.004287 -0.032604 0.527426 0.002349 12 C -0.100454 0.011120 -0.000025 -0.000135 0.002349 5.384446 13 C 0.011120 0.002085 0.000767 0.000070 -0.000232 0.430409 14 H -0.000025 0.000767 -0.000001 0.000000 -0.000002 0.302827 15 H -0.000135 0.000070 0.000000 0.000000 0.000000 -0.050279 16 H 0.002349 -0.000232 -0.000002 0.000000 0.000000 -0.131785 13 14 15 16 1 C 0.019970 -0.056683 0.014018 0.015430 2 H -0.014970 -0.002545 -0.000168 0.000146 3 H 0.018794 0.004010 0.000213 0.003346 4 C -0.011294 0.019748 0.000763 0.004221 5 H 0.008193 0.002309 0.000014 -0.000001 6 H -0.001682 -0.000352 -0.000043 0.000023 7 C 0.011120 -0.000025 -0.000135 0.002349 8 C 0.002085 0.000767 0.000070 -0.000232 9 H 0.000767 -0.000001 0.000000 -0.000002 10 H 0.000070 0.000000 0.000000 0.000000 11 H -0.000232 -0.000002 0.000000 0.000000 12 C 0.430409 0.302827 -0.050279 -0.131785 13 C 5.116676 0.021379 0.384459 0.443863 14 H 0.021379 0.546315 -0.005423 0.004287 15 H 0.384459 -0.005423 0.522877 -0.032604 16 H 0.443863 0.004287 -0.032604 0.527426 Mulliken atomic charges: 1 1 C -0.686820 2 H 0.211088 3 H 0.189772 4 C -0.686820 5 H 0.189772 6 H 0.211088 7 C 0.222409 8 C -0.429608 9 H 0.163389 10 H 0.166239 11 H 0.163532 12 C 0.222409 13 C -0.429608 14 H 0.163389 15 H 0.166239 16 H 0.163532 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.285961 4 C -0.285961 7 C 0.385798 8 C -0.099838 12 C 0.385798 13 C -0.099838 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 937.3589 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1548 YY= -39.4090 ZZ= -42.0608 XY= -0.6042 XZ= 2.4250 YZ= -0.2118 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7201 YY= 0.4658 ZZ= -2.1859 XY= -0.6042 XZ= 2.4250 YZ= -0.2118 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= -107.6767 YYYY= -862.4615 ZZZZ= -357.0877 XXXY= -16.3314 XXXZ= -10.1232 YYYX= -26.3094 YYYZ= -191.7074 ZZZX= -3.3629 ZZZY= -236.1300 XXYY= -171.4164 XXZZ= -70.0922 YYZZ= -217.1067 XXYZ= -70.5457 YYXZ= 6.8127 ZZXY= 8.3363 N-N= 2.107652065552D+02 E-N=-9.638351779537D+02 KE= 2.330839298116D+02 Symmetry AG KE= 1.181089056147D+02 Symmetry AU KE= 1.149750241969D+02 1|1|UNPC-CHWS-LAP60|FOpt|RB3LYP|6-31+G|C6H10|JT2010|30-Oct-2012|0||# o pt b3lyp/6-31+g geom=connectivity||react_DFT||0,1|C,0.0673676817,-0.25 87361136,-0.7300607794|H,0.8621076244,0.3188115566,-1.2261227779|H,-0. 8627127129,-0.0544051222,-1.2787147802|C,-0.0673676817,0.2587361136,0. 7300607794|H,0.8627127129,0.0544051222,1.2787147802|H,-0.8621076244,-0 .3188115566,1.2261227779|C,-0.3885607001,1.7302271162,0.7980427866|C,0 .3732637706,2.6629753405,1.3890232855|H,-1.3190047275,2.0335937007,0.3 132137826|H,0.0895880772,3.7115481865,1.401927588|H,1.3081958443,2.408 0856251,1.884366656|C,0.3885607001,-1.7302271162,-0.7980427866|C,-0.37 32637706,-2.6629753405,-1.3890232855|H,1.3190047275,-2.0335937007,-0.3 132137826|H,-0.0895880772,-3.7115481865,-1.401927588|H,-1.3081958443,- 2.4080856251,-1.884366656||Version=EM64W-G09RevC.01|State=1-AG|HF=-234 .571117|RMSD=5.465e-009|RMSF=4.714e-005|Dipole=0.,0.,0.|Quadrupole=1.2 788424,0.3463389,-1.6251814,-0.4492296,1.8029614,-0.1574434|PG=CI [X(C 6H10)]||@ BLESSED ARE THOSE WHO NOUGHT EXPECT, FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT Job cpu time: 0 days 0 hours 2 minutes 44.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 22:29:05 2012.