Entering Link 1 = C:\G09W\l1.exe PID= 5672. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 07-Dec-2012 ****************************************** %chk=C:\Users\Doctor\Documents\3rdyearlab\mod3\cope\HEXADIENE_OPT_HF_631_GD_ANTI 2_2.chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.21131 -0.49067 -0.56016 H 1.30329 -0.47256 -0.67321 H -0.05599 -1.50923 -0.24319 C -0.21131 0.49067 0.56016 H 0.05599 1.50923 0.24319 H -1.30329 0.47256 0.67321 C -0.44129 -0.18032 -1.8794 H -1.53221 -0.22439 -1.89052 C 0.44129 0.18032 1.8794 H 1.53221 0.22439 1.89052 C 0.20346 0.15024 -2.99891 H -0.32585 0.37065 -3.92221 H 1.28973 0.20903 -3.03633 C -0.20346 -0.15024 2.99891 H -1.28973 -0.20903 3.03633 H 0.32585 -0.37065 3.92221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.098 estimate D2E/DX2 ! ! R2 R(1,3) 1.0997 estimate D2E/DX2 ! ! R3 R(1,4) 1.5481 estimate D2E/DX2 ! ! R4 R(1,7) 1.5042 estimate D2E/DX2 ! ! R5 R(4,5) 1.0997 estimate D2E/DX2 ! ! R6 R(4,6) 1.098 estimate D2E/DX2 ! ! R7 R(4,9) 1.5042 estimate D2E/DX2 ! ! R8 R(7,8) 1.0919 estimate D2E/DX2 ! ! R9 R(7,11) 1.3335 estimate D2E/DX2 ! ! R10 R(9,10) 1.0919 estimate D2E/DX2 ! ! R11 R(9,14) 1.3335 estimate D2E/DX2 ! ! R12 R(11,12) 1.0868 estimate D2E/DX2 ! ! R13 R(11,13) 1.0885 estimate D2E/DX2 ! ! R14 R(14,15) 1.0885 estimate D2E/DX2 ! ! R15 R(14,16) 1.0868 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.6601 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.6059 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.7419 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.19 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.7812 estimate D2E/DX2 ! ! A6 A(4,1,7) 112.6721 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.19 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.6059 estimate D2E/DX2 ! ! A9 A(1,4,9) 112.6721 estimate D2E/DX2 ! ! A10 A(5,4,6) 106.6601 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.7812 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.7419 estimate D2E/DX2 ! ! A13 A(1,7,8) 115.7269 estimate D2E/DX2 ! ! A14 A(1,7,11) 125.2867 estimate D2E/DX2 ! ! A15 A(8,7,11) 118.9818 estimate D2E/DX2 ! ! A16 A(4,9,10) 115.7269 estimate D2E/DX2 ! ! A17 A(4,9,14) 125.2867 estimate D2E/DX2 ! ! A18 A(10,9,14) 118.9818 estimate D2E/DX2 ! ! A19 A(7,11,12) 121.8702 estimate D2E/DX2 ! ! A20 A(7,11,13) 121.6516 estimate D2E/DX2 ! ! A21 A(12,11,13) 116.4776 estimate D2E/DX2 ! ! A22 A(9,14,15) 121.6516 estimate D2E/DX2 ! ! A23 A(9,14,16) 121.8702 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.4776 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 64.0625 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,9) -57.4933 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -64.0625 estimate D2E/DX2 ! ! D6 D(3,1,4,9) 58.4443 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -58.4443 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 57.4933 estimate D2E/DX2 ! ! D9 D(7,1,4,9) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 176.8937 estimate D2E/DX2 ! ! D11 D(2,1,7,11) -3.9027 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 59.9723 estimate D2E/DX2 ! ! D13 D(3,1,7,11) -120.8241 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -60.676 estimate D2E/DX2 ! ! D15 D(4,1,7,11) 118.5276 estimate D2E/DX2 ! ! D16 D(1,4,9,10) 60.676 estimate D2E/DX2 ! ! D17 D(1,4,9,14) -118.5276 estimate D2E/DX2 ! ! D18 D(5,4,9,10) -59.9723 estimate D2E/DX2 ! ! D19 D(5,4,9,14) 120.8241 estimate D2E/DX2 ! ! D20 D(6,4,9,10) -176.8937 estimate D2E/DX2 ! ! D21 D(6,4,9,14) 3.9027 estimate D2E/DX2 ! ! D22 D(1,7,11,12) -179.5641 estimate D2E/DX2 ! ! D23 D(1,7,11,13) 0.7139 estimate D2E/DX2 ! ! D24 D(8,7,11,12) -0.3843 estimate D2E/DX2 ! ! D25 D(8,7,11,13) 179.8937 estimate D2E/DX2 ! ! D26 D(4,9,14,15) -0.7139 estimate D2E/DX2 ! ! D27 D(4,9,14,16) 179.5641 estimate D2E/DX2 ! ! D28 D(10,9,14,15) -179.8937 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 0.3843 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 0.211308 -0.490667 -0.560162 2 1 0 1.303290 -0.472556 -0.673212 3 1 0 -0.055995 -1.509228 -0.243194 4 6 0 -0.211308 0.490667 0.560162 5 1 0 0.055995 1.509228 0.243194 6 1 0 -1.303290 0.472556 0.673212 7 6 0 -0.441292 -0.180316 -1.879400 8 1 0 -1.532211 -0.224392 -1.890519 9 6 0 0.441292 0.180316 1.879400 10 1 0 1.532211 0.224392 1.890519 11 6 0 0.203456 0.150241 -2.998907 12 1 0 -0.325846 0.370654 -3.922212 13 1 0 1.289730 0.209026 -3.036331 14 6 0 -0.203456 -0.150241 2.998907 15 1 0 -1.289730 -0.209026 3.036331 16 1 0 0.325846 -0.370654 3.922212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097967 0.000000 3 H 1.099721 1.762742 0.000000 4 C 1.548143 2.177847 2.160807 0.000000 5 H 2.160807 2.514560 3.059444 1.099721 0.000000 6 H 2.177847 3.082263 2.514560 1.097967 1.762742 7 C 1.504192 2.140995 2.142810 2.540585 2.758125 8 H 2.209211 3.095721 2.558066 2.874358 3.174991 9 C 2.540585 2.772202 2.758125 1.504192 2.142810 10 H 2.874358 2.666619 3.174991 2.209211 2.558066 11 C 2.521568 2.646955 3.227245 3.599290 3.518495 12 H 3.511950 3.731098 4.140284 4.485443 4.335062 13 H 2.789978 2.459486 3.544713 3.907326 3.737367 14 C 3.599290 3.982289 3.518495 2.521568 3.227245 15 H 3.907326 4.533641 3.737367 2.789978 3.544713 16 H 4.485443 4.699330 4.335062 3.511950 4.140284 6 7 8 9 10 6 H 0.000000 7 C 2.772202 0.000000 8 H 2.666619 1.091866 0.000000 9 C 2.140995 3.877832 4.274435 0.000000 10 H 3.095721 4.274435 4.887570 1.091866 0.000000 11 C 3.982289 1.333516 2.093183 4.884193 5.067305 12 H 4.699330 2.118957 2.436631 5.855205 6.104230 13 H 4.533641 2.118139 3.076375 4.988495 4.932838 14 C 2.646955 4.884193 5.067305 1.333516 2.093183 15 H 2.459486 4.988495 4.932838 2.118139 3.076375 16 H 3.731098 5.855205 6.104230 2.118957 2.436631 11 12 13 14 15 11 C 0.000000 12 H 1.086846 0.000000 13 H 1.088507 1.849593 0.000000 14 C 6.019106 6.941772 6.227582 0.000000 15 H 6.227582 7.048860 6.611022 1.088507 0.000000 16 H 6.941772 7.906278 7.048860 1.086846 1.849593 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 0.211308 -0.490667 -0.560162 2 1 0 1.303290 -0.472556 -0.673212 3 1 0 -0.055995 -1.509228 -0.243194 4 6 0 -0.211308 0.490667 0.560162 5 1 0 0.055995 1.509228 0.243194 6 1 0 -1.303290 0.472556 0.673212 7 6 0 -0.441292 -0.180316 -1.879400 8 1 0 -1.532211 -0.224392 -1.890519 9 6 0 0.441292 0.180316 1.879400 10 1 0 1.532211 0.224392 1.890519 11 6 0 0.203456 0.150241 -2.998907 12 1 0 -0.325846 0.370654 -3.922212 13 1 0 1.289730 0.209026 -3.036331 14 6 0 -0.203456 -0.150241 2.998907 15 1 0 -1.289730 -0.209026 3.036331 16 1 0 0.325846 -0.370654 3.922212 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2705811 1.3349190 1.3145436 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4885473939 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19752336. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611710204 A.U. after 13 cycles Convg = 0.2423D-08 -V/T = 2.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63051 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47486 -0.45811 -0.43915 Alpha occ. eigenvalues -- -0.40099 -0.39954 -0.38019 -0.35063 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18784 0.18829 Alpha virt. eigenvalues -- 0.19137 0.20590 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37743 0.48796 0.51644 0.53033 Alpha virt. eigenvalues -- 0.53181 0.54847 0.58045 0.60564 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66974 0.67848 0.68782 0.70381 Alpha virt. eigenvalues -- 0.74649 0.76293 0.79364 0.83500 0.84899 Alpha virt. eigenvalues -- 0.86693 0.87554 0.90041 0.90130 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95921 0.96569 0.99380 1.10446 Alpha virt. eigenvalues -- 1.17509 1.18920 1.30465 1.30975 1.33681 Alpha virt. eigenvalues -- 1.37829 1.47346 1.48764 1.60917 1.62160 Alpha virt. eigenvalues -- 1.67723 1.71127 1.75443 1.85539 1.90204 Alpha virt. eigenvalues -- 1.91171 1.94119 1.98939 1.99924 2.01708 Alpha virt. eigenvalues -- 2.08911 2.13630 2.20150 2.23359 2.25374 Alpha virt. eigenvalues -- 2.34895 2.35735 2.41820 2.46366 2.51928 Alpha virt. eigenvalues -- 2.59881 2.61735 2.78447 2.78811 2.85132 Alpha virt. eigenvalues -- 2.93619 4.10563 4.12835 4.18607 4.32167 Alpha virt. eigenvalues -- 4.39387 4.51475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054552 0.367800 0.363101 0.351921 -0.043997 -0.038450 2 H 0.367800 0.597700 -0.035492 -0.038450 -0.004590 0.005352 3 H 0.363101 -0.035492 0.596275 -0.043997 0.006300 -0.004590 4 C 0.351921 -0.038450 -0.043997 5.054552 0.363101 0.367800 5 H -0.043997 -0.004590 0.006300 0.363101 0.596275 -0.035492 6 H -0.038450 0.005352 -0.004590 0.367800 -0.035492 0.597700 7 C 0.388353 -0.037938 -0.032387 -0.041045 0.000500 -0.002063 8 H -0.056890 0.005400 -0.001959 -0.002103 -0.000168 0.004039 9 C -0.041045 -0.002063 0.000500 0.388353 -0.032387 -0.037938 10 H -0.002103 0.004039 -0.000168 -0.056890 -0.001959 0.005400 11 C -0.032351 -0.006776 0.000825 -0.001603 0.001655 0.000082 12 H 0.004903 0.000054 -0.000207 -0.000103 -0.000051 0.000005 13 H -0.012410 0.007090 0.000154 0.000191 0.000066 0.000020 14 C -0.001603 0.000082 0.001655 -0.032351 0.000825 -0.006776 15 H 0.000191 0.000020 0.000066 -0.012410 0.000154 0.007090 16 H -0.000103 0.000005 -0.000051 0.004903 -0.000207 0.000054 7 8 9 10 11 12 1 C 0.388353 -0.056890 -0.041045 -0.002103 -0.032351 0.004903 2 H -0.037938 0.005400 -0.002063 0.004039 -0.006776 0.000054 3 H -0.032387 -0.001959 0.000500 -0.000168 0.000825 -0.000207 4 C -0.041045 -0.002103 0.388353 -0.056890 -0.001603 -0.000103 5 H 0.000500 -0.000168 -0.032387 -0.001959 0.001655 -0.000051 6 H -0.002063 0.004039 -0.037938 0.005400 0.000082 0.000005 7 C 4.770404 0.367102 0.003961 0.000030 0.684997 -0.024702 8 H 0.367102 0.610136 0.000030 0.000006 -0.047488 -0.008201 9 C 0.003961 0.000030 4.770404 0.367102 -0.000045 0.000002 10 H 0.000030 0.000006 0.367102 0.610136 0.000000 0.000000 11 C 0.684997 -0.047488 -0.000045 0.000000 5.007027 0.365378 12 H -0.024702 -0.008201 0.000002 0.000000 0.365378 0.568442 13 H -0.035272 0.006120 -0.000008 0.000000 0.368721 -0.043775 14 C -0.000045 0.000000 0.684997 -0.047488 -0.000001 0.000000 15 H -0.000008 0.000000 -0.035272 0.006120 0.000000 0.000000 16 H 0.000002 0.000000 -0.024702 -0.008201 0.000000 0.000000 13 14 15 16 1 C -0.012410 -0.001603 0.000191 -0.000103 2 H 0.007090 0.000082 0.000020 0.000005 3 H 0.000154 0.001655 0.000066 -0.000051 4 C 0.000191 -0.032351 -0.012410 0.004903 5 H 0.000066 0.000825 0.000154 -0.000207 6 H 0.000020 -0.006776 0.007090 0.000054 7 C -0.035272 -0.000045 -0.000008 0.000002 8 H 0.006120 0.000000 0.000000 0.000000 9 C -0.000008 0.684997 -0.035272 -0.024702 10 H 0.000000 -0.047488 0.006120 -0.008201 11 C 0.368721 -0.000001 0.000000 0.000000 12 H -0.043775 0.000000 0.000000 0.000000 13 H 0.574894 0.000000 0.000000 0.000000 14 C 0.000000 5.007027 0.368721 0.365378 15 H 0.000000 0.368721 0.574894 -0.043775 16 H 0.000000 0.365378 -0.043775 0.568442 Mulliken atomic charges: 1 1 C -0.301871 2 H 0.137768 3 H 0.149976 4 C -0.301871 5 H 0.149976 6 H 0.137768 7 C -0.041889 8 H 0.123977 9 C -0.041889 10 H 0.123977 11 C -0.340422 12 H 0.138253 13 H 0.134208 14 C -0.340422 15 H 0.134208 16 H 0.138253 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014127 4 C -0.014127 7 C 0.082088 9 C 0.082088 11 C -0.067961 14 C -0.067961 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.1822 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= -35.8005 YY= -40.5350 ZZ= -38.3825 XY= 0.4350 XZ= 0.1562 YZ= -1.1444 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4388 YY= -2.2957 ZZ= -0.1432 XY= 0.4350 XZ= 0.1562 YZ= -1.1444 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= -100.4435 YYYY= -83.7996 ZZZZ= -1038.3916 XXXY= 0.9383 XXXZ= -1.1977 YYYX= 0.9058 YYYZ= 0.3370 ZZZX= 8.2689 ZZZY= -27.3377 XXYY= -33.4120 XXZZ= -187.0856 YYZZ= -215.8793 XXYZ= -0.4423 YYXZ= 0.0987 ZZXY= 0.1763 N-N= 2.114885473939D+02 E-N=-9.649437270120D+02 KE= 2.322230782471D+02 Symmetry AG KE= 1.176805739528D+02 Symmetry AU KE= 1.145425042943D+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 0.000013146 -0.000023698 0.000038467 2 1 -0.000007393 0.000005604 -0.000010246 3 1 0.000014017 0.000012600 0.000009364 4 6 -0.000013146 0.000023698 -0.000038467 5 1 -0.000014017 -0.000012600 -0.000009364 6 1 0.000007393 -0.000005604 0.000010246 7 6 0.000007004 0.000020869 -0.000028087 8 1 -0.000001479 -0.000012887 0.000007537 9 6 -0.000007004 -0.000020869 0.000028087 10 1 0.000001479 0.000012887 -0.000007537 11 6 -0.000011419 0.000010218 0.000010246 12 1 0.000006448 -0.000008571 -0.000008470 13 1 0.000007394 -0.000009894 -0.000002286 14 6 0.000011419 -0.000010218 -0.000010246 15 1 -0.000007394 0.000009894 0.000002286 16 1 -0.000006448 0.000008571 0.000008470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038467 RMS 0.000014478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021286 RMS 0.000008307 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00710 0.00710 0.01646 0.01646 Eigenvalues --- 0.02968 0.02968 0.02968 0.02968 0.04047 Eigenvalues --- 0.04047 0.05405 0.05405 0.09355 0.09355 Eigenvalues --- 0.12849 0.12849 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21944 0.21944 Eigenvalues --- 0.22000 0.22000 0.27810 0.31941 0.31941 Eigenvalues --- 0.33713 0.33713 0.33908 0.33908 0.34598 Eigenvalues --- 0.34598 0.34986 0.34986 0.35180 0.35180 Eigenvalues --- 0.58683 0.58683 RFO step: Lambda=-5.15544293D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025241 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.90D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07486 -0.00001 0.00000 -0.00002 -0.00002 2.07483 R2 2.07817 -0.00001 0.00000 -0.00004 -0.00004 2.07814 R3 2.92557 -0.00001 0.00000 -0.00005 -0.00005 2.92552 R4 2.84251 0.00002 0.00000 0.00007 0.00007 2.84258 R5 2.07817 -0.00001 0.00000 -0.00004 -0.00004 2.07814 R6 2.07486 -0.00001 0.00000 -0.00002 -0.00002 2.07483 R7 2.84251 0.00002 0.00000 0.00007 0.00007 2.84258 R8 2.06333 0.00000 0.00000 0.00001 0.00001 2.06334 R9 2.51998 0.00000 0.00000 0.00000 0.00000 2.51998 R10 2.06333 0.00000 0.00000 0.00001 0.00001 2.06334 R11 2.51998 0.00000 0.00000 0.00000 0.00000 2.51998 R12 2.05384 0.00000 0.00000 0.00001 0.00001 2.05385 R13 2.05698 0.00001 0.00000 0.00002 0.00002 2.05700 R14 2.05698 0.00001 0.00000 0.00002 0.00002 2.05700 R15 2.05384 0.00000 0.00000 0.00001 0.00001 2.05385 A1 1.86157 0.00000 0.00000 0.00001 0.00001 1.86158 A2 1.91298 0.00001 0.00000 0.00006 0.00006 1.91304 A3 1.91536 -0.00001 0.00000 -0.00012 -0.00012 1.91523 A4 1.88827 -0.00001 0.00000 -0.00004 -0.00004 1.88823 A5 1.91604 0.00002 0.00000 0.00015 0.00015 1.91619 A6 1.96650 -0.00001 0.00000 -0.00005 -0.00005 1.96644 A7 1.88827 -0.00001 0.00000 -0.00004 -0.00004 1.88823 A8 1.91298 0.00001 0.00000 0.00006 0.00006 1.91304 A9 1.96650 -0.00001 0.00000 -0.00005 -0.00005 1.96644 A10 1.86157 0.00000 0.00000 0.00001 0.00001 1.86158 A11 1.91604 0.00002 0.00000 0.00015 0.00015 1.91619 A12 1.91536 -0.00001 0.00000 -0.00012 -0.00012 1.91523 A13 2.01981 -0.00001 0.00000 -0.00006 -0.00006 2.01976 A14 2.18666 0.00000 0.00000 -0.00001 -0.00001 2.18666 A15 2.07662 0.00001 0.00000 0.00007 0.00007 2.07669 A16 2.01981 -0.00001 0.00000 -0.00006 -0.00006 2.01976 A17 2.18666 0.00000 0.00000 -0.00001 -0.00001 2.18666 A18 2.07662 0.00001 0.00000 0.00007 0.00007 2.07669 A19 2.12704 0.00001 0.00000 0.00007 0.00007 2.12710 A20 2.12322 -0.00001 0.00000 -0.00004 -0.00004 2.12319 A21 2.03292 -0.00001 0.00000 -0.00003 -0.00003 2.03289 A22 2.12322 -0.00001 0.00000 -0.00004 -0.00004 2.12319 A23 2.12704 0.00001 0.00000 0.00007 0.00007 2.12710 A24 2.03292 -0.00001 0.00000 -0.00003 -0.00003 2.03289 D1 1.11810 0.00000 0.00000 -0.00003 -0.00003 1.11808 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.00345 -0.00001 0.00000 -0.00015 -0.00015 -1.00360 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.11810 0.00000 0.00000 0.00003 0.00003 -1.11808 D6 1.02005 -0.00001 0.00000 -0.00013 -0.00013 1.01992 D7 -1.02005 0.00001 0.00000 0.00013 0.00013 -1.01992 D8 1.00345 0.00001 0.00000 0.00015 0.00015 1.00360 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.08738 0.00000 0.00000 0.00025 0.00025 3.08763 D11 -0.06812 0.00000 0.00000 0.00044 0.00044 -0.06768 D12 1.04671 0.00000 0.00000 0.00022 0.00022 1.04693 D13 -2.10878 0.00000 0.00000 0.00041 0.00041 -2.10837 D14 -1.05900 0.00000 0.00000 0.00020 0.00020 -1.05880 D15 2.06870 0.00001 0.00000 0.00039 0.00039 2.06909 D16 1.05900 0.00000 0.00000 -0.00020 -0.00020 1.05880 D17 -2.06870 -0.00001 0.00000 -0.00039 -0.00039 -2.06909 D18 -1.04671 0.00000 0.00000 -0.00022 -0.00022 -1.04693 D19 2.10878 0.00000 0.00000 -0.00041 -0.00041 2.10837 D20 -3.08738 0.00000 0.00000 -0.00025 -0.00025 -3.08763 D21 0.06812 0.00000 0.00000 -0.00044 -0.00044 0.06768 D22 -3.13398 -0.00001 0.00000 -0.00025 -0.00025 -3.13423 D23 0.01246 0.00001 0.00000 0.00022 0.00022 0.01268 D24 -0.00671 0.00000 0.00000 -0.00005 -0.00005 -0.00676 D25 3.13974 0.00001 0.00000 0.00042 0.00042 3.14016 D26 -0.01246 -0.00001 0.00000 -0.00022 -0.00022 -0.01268 D27 3.13398 0.00001 0.00000 0.00025 0.00025 3.13423 D28 -3.13974 -0.00001 0.00000 -0.00042 -0.00042 -3.14016 D29 0.00671 0.00000 0.00000 0.00005 0.00005 0.00676 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000747 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-2.577712D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.098 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0997 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5481 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5042 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0997 -DE/DX = 0.0 ! ! R6 R(4,6) 1.098 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5042 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0919 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3335 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0919 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3335 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0868 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0885 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.6601 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6059 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.7419 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.19 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.7812 -DE/DX = 0.0 ! ! A6 A(4,1,7) 112.6721 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.19 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6059 -DE/DX = 0.0 ! ! A9 A(1,4,9) 112.6721 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.6601 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.7812 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.7419 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.7269 -DE/DX = 0.0 ! ! A14 A(1,7,11) 125.2867 -DE/DX = 0.0 ! ! A15 A(8,7,11) 118.9818 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.7269 -DE/DX = 0.0 ! ! A17 A(4,9,14) 125.2867 -DE/DX = 0.0 ! ! A18 A(10,9,14) 118.9818 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.8702 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.6516 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.4776 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.6516 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8702 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4776 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 64.0625 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -57.4933 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -64.0625 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 58.4443 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -58.4443 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 57.4933 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 176.8937 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) -3.9027 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 59.9723 -DE/DX = 0.0 ! ! D13 D(3,1,7,11) -120.8241 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -60.676 -DE/DX = 0.0 ! ! D15 D(4,1,7,11) 118.5276 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) 60.676 -DE/DX = 0.0 ! ! D17 D(1,4,9,14) -118.5276 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -59.9723 -DE/DX = 0.0 ! ! D19 D(5,4,9,14) 120.8241 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) -176.8937 -DE/DX = 0.0 ! ! D21 D(6,4,9,14) 3.9027 -DE/DX = 0.0 ! ! D22 D(1,7,11,12) -179.5641 -DE/DX = 0.0 ! ! D23 D(1,7,11,13) 0.7139 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) -0.3843 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) 179.8937 -DE/DX = 0.0 ! ! D26 D(4,9,14,15) -0.7139 -DE/DX = 0.0 ! ! D27 D(4,9,14,16) 179.5641 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -179.8937 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 0.3843 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211308 -0.490667 -0.560162 2 1 0 1.303290 -0.472556 -0.673212 3 1 0 -0.055995 -1.509228 -0.243194 4 6 0 -0.211308 0.490667 0.560162 5 1 0 0.055995 1.509228 0.243194 6 1 0 -1.303290 0.472556 0.673212 7 6 0 -0.441292 -0.180316 -1.879400 8 1 0 -1.532211 -0.224392 -1.890519 9 6 0 0.441292 0.180316 1.879400 10 1 0 1.532211 0.224392 1.890519 11 6 0 0.203456 0.150241 -2.998907 12 1 0 -0.325846 0.370654 -3.922212 13 1 0 1.289730 0.209026 -3.036331 14 6 0 -0.203456 -0.150241 2.998907 15 1 0 -1.289730 -0.209026 3.036331 16 1 0 0.325846 -0.370654 3.922212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097967 0.000000 3 H 1.099721 1.762742 0.000000 4 C 1.548143 2.177847 2.160807 0.000000 5 H 2.160807 2.514560 3.059444 1.099721 0.000000 6 H 2.177847 3.082263 2.514560 1.097967 1.762742 7 C 1.504192 2.140995 2.142810 2.540585 2.758125 8 H 2.209211 3.095721 2.558066 2.874358 3.174991 9 C 2.540585 2.772202 2.758125 1.504192 2.142810 10 H 2.874358 2.666619 3.174991 2.209211 2.558066 11 C 2.521568 2.646955 3.227245 3.599290 3.518495 12 H 3.511950 3.731098 4.140284 4.485443 4.335062 13 H 2.789978 2.459486 3.544713 3.907326 3.737367 14 C 3.599290 3.982289 3.518495 2.521568 3.227245 15 H 3.907326 4.533641 3.737367 2.789978 3.544713 16 H 4.485443 4.699330 4.335062 3.511950 4.140284 6 7 8 9 10 6 H 0.000000 7 C 2.772202 0.000000 8 H 2.666619 1.091866 0.000000 9 C 2.140995 3.877832 4.274435 0.000000 10 H 3.095721 4.274435 4.887570 1.091866 0.000000 11 C 3.982289 1.333516 2.093183 4.884193 5.067305 12 H 4.699330 2.118957 2.436631 5.855205 6.104230 13 H 4.533641 2.118139 3.076375 4.988495 4.932838 14 C 2.646955 4.884193 5.067305 1.333516 2.093183 15 H 2.459486 4.988495 4.932838 2.118139 3.076375 16 H 3.731098 5.855205 6.104230 2.118957 2.436631 11 12 13 14 15 11 C 0.000000 12 H 1.086846 0.000000 13 H 1.088507 1.849593 0.000000 14 C 6.019106 6.941772 6.227582 0.000000 15 H 6.227582 7.048860 6.611022 1.088507 0.000000 16 H 6.941772 7.906278 7.048860 1.086846 1.849593 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 0.211308 -0.490667 -0.560162 2 1 0 1.303290 -0.472556 -0.673212 3 1 0 -0.055995 -1.509228 -0.243194 4 6 0 -0.211308 0.490667 0.560162 5 1 0 0.055995 1.509228 0.243194 6 1 0 -1.303290 0.472556 0.673212 7 6 0 -0.441292 -0.180316 -1.879400 8 1 0 -1.532211 -0.224392 -1.890519 9 6 0 0.441292 0.180316 1.879400 10 1 0 1.532211 0.224392 1.890519 11 6 0 0.203456 0.150241 -2.998907 12 1 0 -0.325846 0.370654 -3.922212 13 1 0 1.289730 0.209026 -3.036331 14 6 0 -0.203456 -0.150241 2.998907 15 1 0 -1.289730 -0.209026 3.036331 16 1 0 0.325846 -0.370654 3.922212 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2705811 1.3349190 1.3145436 1|1|UNPC-TARDIS|FOpt|RB3LYP|6-31G(d)|C6H10|DOCTOR|07-Dec-2012|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,0.211308 48,-0.49066744,-0.56016178|H,1.30328953,-0.4725562,-0.67321154|H,-0.05 599486,-1.5092284,-0.24319354|C,-0.21130848,0.49066744,0.56016178|H,0. 05599486,1.5092284,0.24319354|H,-1.30328953,0.4725562,0.67321154|C,-0. 44129203,-0.18031553,-1.8793995|H,-1.53221108,-0.22439157,-1.89051945| C,0.44129203,0.18031553,1.8793995|H,1.53221108,0.22439157,1.89051945|C ,0.20345607,0.15024125,-2.99890701|H,-0.32584574,0.37065352,-3.9222124 2|H,1.2897297,0.20902556,-3.03633124|C,-0.20345607,-0.15024125,2.99890 701|H,-1.2897297,-0.20902556,3.03633124|H,0.32584574,-0.37065352,3.922 21242||Version=IA32W-G09RevB.01|State=1-AG|HF=-234.6117102|RMSD=2.423e -009|RMSF=1.448e-005|Dipole=0.,0.,0.|Quadrupole=1.8131935,-1.7067618,- 0.1064317,0.3233842,0.1161084,-0.850864|PG=CI [X(C6H10)]||@ Mondays are the potholes in the road of life. -- Tom Wilson Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 07 15:03:38 2012.