Entering Link 1 = C:\G09W\l1.exe PID= 4124. 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 05-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\mf2310\3rdYearCompLab\HEXADIENE_CI_631G_opt2.chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.99917 0.20317 0.15033 C 1.87946 -0.44105 -0.18057 H 3.92239 -0.32655 0.3701 H 3.03687 1.28939 0.20996 H 1.89033 -1.53193 -0.22554 C 0.5603 0.21214 -0.49011 H 0.67351 1.30407 -0.47004 H 0.2436 -0.05324 -1.50924 C -0.5603 -0.21214 0.4901 H -0.67351 -1.30407 0.47003 H -0.2436 0.05324 1.50923 C -1.87946 0.44105 0.18057 H -1.89033 1.53193 0.22553 C -2.99918 -0.20317 -0.15032 H -3.9224 0.32655 -0.3701 H -3.03687 -1.28939 -0.20995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3335 estimate D2E/DX2 ! ! R2 R(1,3) 1.0868 estimate D2E/DX2 ! ! R3 R(1,4) 1.0885 estimate D2E/DX2 ! ! R4 R(2,5) 1.0919 estimate D2E/DX2 ! ! R5 R(2,6) 1.5042 estimate D2E/DX2 ! ! R6 R(6,7) 1.098 estimate D2E/DX2 ! ! R7 R(6,8) 1.0997 estimate D2E/DX2 ! ! R8 R(6,9) 1.5481 estimate D2E/DX2 ! ! R9 R(9,10) 1.098 estimate D2E/DX2 ! ! R10 R(9,11) 1.0997 estimate D2E/DX2 ! ! R11 R(9,12) 1.5042 estimate D2E/DX2 ! ! R12 R(12,13) 1.0919 estimate D2E/DX2 ! ! R13 R(12,14) 1.3335 estimate D2E/DX2 ! ! R14 R(14,15) 1.0868 estimate D2E/DX2 ! ! R15 R(14,16) 1.0885 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.869 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.6515 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.4789 estimate D2E/DX2 ! ! A4 A(1,2,5) 118.9809 estimate D2E/DX2 ! ! A5 A(1,2,6) 125.2858 estimate D2E/DX2 ! ! A6 A(5,2,6) 115.7286 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.7347 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.7837 estimate D2E/DX2 ! ! A9 A(2,6,9) 112.675 estimate D2E/DX2 ! ! A10 A(7,6,8) 106.656 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.6109 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.1906 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.6109 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.1907 estimate D2E/DX2 ! ! A15 A(6,9,12) 112.675 estimate D2E/DX2 ! ! A16 A(10,9,11) 106.6559 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.7346 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.7838 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.7286 estimate D2E/DX2 ! ! A20 A(9,12,14) 125.2859 estimate D2E/DX2 ! ! A21 A(13,12,14) 118.9808 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8691 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.6515 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.4789 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.387 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 179.564 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -179.8958 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -0.7189 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 3.8457 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 120.7594 estimate D2E/DX2 ! ! D7 D(1,2,6,9) -118.5878 estimate D2E/DX2 ! ! D8 D(5,2,6,7) -176.9535 estimate D2E/DX2 ! ! D9 D(5,2,6,8) -60.0398 estimate D2E/DX2 ! ! D10 D(5,2,6,9) 60.6129 estimate D2E/DX2 ! ! D11 D(2,6,9,10) -57.4969 estimate D2E/DX2 ! ! D12 D(2,6,9,11) 58.4387 estimate D2E/DX2 ! ! D13 D(2,6,9,12) -180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -64.0644 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 57.4969 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 64.0644 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.4387 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -60.6126 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 118.5884 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 176.9538 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -3.8452 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 60.0403 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -120.7588 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -179.5641 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 0.7187 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.387 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.8959 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999174 0.203169 0.150328 2 6 0 1.879457 -0.441046 -0.180570 3 1 0 3.922393 -0.326547 0.370104 4 1 0 3.036870 1.289388 0.209964 5 1 0 1.890330 -1.531934 -0.225538 6 6 0 0.560299 0.212143 -0.490105 7 1 0 0.673513 1.304073 -0.470037 8 1 0 0.243596 -0.053237 -1.509238 9 6 0 -0.560298 -0.212142 0.490101 10 1 0 -0.673512 -1.304073 0.470034 11 1 0 -0.243595 0.053237 1.509234 12 6 0 -1.879456 0.441046 0.180566 13 1 0 -1.890328 1.531934 0.225528 14 6 0 -2.999176 -0.203169 -0.150322 15 1 0 -3.922395 0.326547 -0.370096 16 1 0 -3.036874 -1.289388 -0.209951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333519 0.000000 3 H 1.086846 2.118948 0.000000 4 H 1.088508 2.118142 1.849606 0.000000 5 H 2.093178 1.091869 2.436602 3.076373 0.000000 6 C 2.521576 1.504209 3.511954 2.789974 2.209249 7 H 2.646798 2.140919 3.730949 2.459283 3.095700 8 H 3.226936 2.142848 4.140069 3.544105 2.558547 9 C 3.599690 2.540591 4.485756 3.908028 2.873946 10 H 3.982790 2.772319 4.699775 4.534381 2.666276 11 H 3.519184 2.758098 4.335586 3.738666 3.174246 12 C 4.884519 3.877877 5.855474 4.989069 4.274208 13 H 5.067396 4.274207 6.104308 4.933189 4.887138 14 C 6.019610 4.884523 6.942203 6.228273 5.067400 15 H 6.942203 5.855477 7.906651 7.049461 6.104312 16 H 6.228274 4.989074 7.049463 6.611867 4.933195 6 7 8 9 10 6 C 0.000000 7 H 1.097967 0.000000 8 H 1.099709 1.762685 0.000000 9 C 1.548082 2.177857 2.160753 0.000000 10 H 2.177858 3.082310 2.514596 1.097968 0.000000 11 H 2.160753 2.514596 3.059390 1.099709 1.762684 12 C 2.540591 2.772319 2.758098 1.504209 2.140919 13 H 2.873944 2.666273 3.174242 2.209249 3.095700 14 C 3.599694 3.982793 3.519191 2.521576 2.646799 15 H 4.485759 4.699778 4.335592 3.511954 3.730949 16 H 3.908035 4.534386 3.738676 2.789975 2.459283 11 12 13 14 15 11 H 0.000000 12 C 2.142848 0.000000 13 H 2.558549 1.091868 0.000000 14 C 3.226933 1.333519 2.093177 0.000000 15 H 4.140066 2.118947 2.436601 1.086845 0.000000 16 H 3.544100 2.118141 3.076372 1.088507 1.849605 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999174 -0.203169 -0.150328 2 6 0 1.879457 0.441046 0.180570 3 1 0 3.922393 0.326547 -0.370104 4 1 0 3.036870 -1.289388 -0.209964 5 1 0 1.890330 1.531934 0.225538 6 6 0 0.560299 -0.212143 0.490105 7 1 0 0.673513 -1.304073 0.470037 8 1 0 0.243596 0.053237 1.509238 9 6 0 -0.560298 0.212142 -0.490101 10 1 0 -0.673512 1.304073 -0.470034 11 1 0 -0.243595 -0.053237 -1.509234 12 6 0 -1.879456 -0.441046 -0.180566 13 1 0 -1.890328 -1.531934 -0.225528 14 6 0 -2.999176 0.203169 0.150322 15 1 0 -3.922395 -0.326547 0.370096 16 1 0 -3.036874 1.289388 0.209951 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2772953 1.3347693 1.3143454 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4859693508 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611710350 A.U. after 13 cycles Convg = 0.2419D-08 -V/T = 2.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43915 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38019 -0.35062 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14703 0.15083 0.15795 0.18784 0.18827 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24366 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60560 0.60760 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70383 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83501 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99380 1.10445 Alpha virt. eigenvalues -- 1.17506 1.18920 1.30453 1.30960 1.33667 Alpha virt. eigenvalues -- 1.37832 1.47344 1.48766 1.60933 1.62171 Alpha virt. eigenvalues -- 1.67715 1.71123 1.75447 1.85542 1.90208 Alpha virt. eigenvalues -- 1.91168 1.94121 1.98934 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20150 2.23356 2.25379 Alpha virt. eigenvalues -- 2.34890 2.35739 2.41823 2.46360 2.51944 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78459 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007050 0.684987 0.365379 0.368717 -0.047489 -0.032343 2 C 0.684987 4.770391 -0.024702 -0.035268 0.367101 0.388361 3 H 0.365379 -0.024702 0.568439 -0.043773 -0.008201 0.004904 4 H 0.368717 -0.035268 -0.043773 0.574892 0.006120 -0.012413 5 H -0.047489 0.367101 -0.008201 0.006120 0.610143 -0.056899 6 C -0.032343 0.388361 0.004904 -0.012413 -0.056899 5.054532 7 H -0.006775 -0.037947 0.000054 0.007093 0.005400 0.367802 8 H 0.000816 -0.032391 -0.000207 0.000154 -0.001951 0.363104 9 C -0.001595 -0.041030 -0.000103 0.000191 -0.002107 0.351928 10 H 0.000082 -0.002065 0.000005 0.000020 0.004042 -0.038447 11 H 0.001651 0.000502 -0.000051 0.000066 -0.000168 -0.044004 12 C -0.000045 0.003959 0.000002 -0.000008 0.000030 -0.041030 13 H 0.000000 0.000030 0.000000 0.000000 0.000006 -0.002107 14 C -0.000001 -0.000045 0.000000 0.000000 0.000000 -0.001595 15 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.000103 16 H 0.000000 -0.000008 0.000000 0.000000 0.000000 0.000191 7 8 9 10 11 12 1 C -0.006775 0.000816 -0.001595 0.000082 0.001651 -0.000045 2 C -0.037947 -0.032391 -0.041030 -0.002065 0.000502 0.003959 3 H 0.000054 -0.000207 -0.000103 0.000005 -0.000051 0.000002 4 H 0.007093 0.000154 0.000191 0.000020 0.000066 -0.000008 5 H 0.005400 -0.001951 -0.002107 0.004042 -0.000168 0.000030 6 C 0.367802 0.363104 0.351928 -0.038447 -0.044004 -0.041030 7 H 0.597702 -0.035495 -0.038447 0.005350 -0.004591 -0.002065 8 H -0.035495 0.596271 -0.044004 -0.004591 0.006301 0.000502 9 C -0.038447 -0.044004 5.054533 0.367802 0.363104 0.388361 10 H 0.005350 -0.004591 0.367802 0.597703 -0.035495 -0.037947 11 H -0.004591 0.006301 0.363104 -0.035495 0.596271 -0.032391 12 C -0.002065 0.000502 0.388361 -0.037947 -0.032391 4.770391 13 H 0.004042 -0.000168 -0.056899 0.005400 -0.001951 0.367101 14 C 0.000082 0.001651 -0.032343 -0.006775 0.000816 0.684987 15 H 0.000005 -0.000051 0.004904 0.000054 -0.000207 -0.024702 16 H 0.000020 0.000066 -0.012413 0.007093 0.000154 -0.035268 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 C 0.000030 -0.000045 0.000002 -0.000008 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002107 -0.001595 -0.000103 0.000191 7 H 0.004042 0.000082 0.000005 0.000020 8 H -0.000168 0.001651 -0.000051 0.000066 9 C -0.056899 -0.032343 0.004904 -0.012413 10 H 0.005400 -0.006775 0.000054 0.007093 11 H -0.001951 0.000816 -0.000207 0.000154 12 C 0.367101 0.684987 -0.024702 -0.035268 13 H 0.610144 -0.047489 -0.008201 0.006120 14 C -0.047489 5.007050 0.365379 0.368717 15 H -0.008201 0.365379 0.568439 -0.043773 16 H 0.006120 0.368717 -0.043773 0.574892 Mulliken atomic charges: 1 1 C -0.340435 2 C -0.041879 3 H 0.138254 4 H 0.134209 5 H 0.123972 6 C -0.301883 7 H 0.137768 8 H 0.149994 9 C -0.301883 10 H 0.137768 11 H 0.149994 12 C -0.041879 13 H 0.123972 14 C -0.340435 15 H 0.138254 16 H 0.134209 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067972 2 C 0.082093 6 C -0.014121 9 C -0.014121 12 C 0.082093 14 C -0.067972 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.2718 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= -38.3820 YY= -35.8018 ZZ= -40.5344 XY= 0.1567 XZ= -1.1432 YZ= 0.4382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= 0.1567 XZ= -1.1432 YZ= 0.4382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5342 YYYY= -100.4546 ZZZZ= -83.7476 XXXY= 8.2918 XXXZ= -27.3126 YYYX= -1.1986 YYYZ= 0.9522 ZZZX= 0.3392 ZZZY= 0.9001 XXYY= -187.1080 XXZZ= -215.9067 YYZZ= -33.4083 XXYZ= 0.2014 YYXZ= -0.4446 ZZXY= 0.0973 N-N= 2.114859693508D+02 E-N=-9.649385192310D+02 KE= 2.322230972912D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000014584 -0.000013533 0.000004843 2 6 0.000021603 0.000004190 0.000028280 3 1 0.000009755 0.000008189 -0.000009608 4 1 0.000002439 0.000005930 -0.000004908 5 1 -0.000008692 0.000000098 -0.000017422 6 6 -0.000014595 0.000018612 -0.000035065 7 1 0.000000682 -0.000004400 0.000008616 8 1 -0.000008680 0.000003784 0.000002278 9 6 0.000014625 -0.000019573 0.000034940 10 1 -0.000000601 0.000004968 -0.000008704 11 1 0.000008707 -0.000003579 -0.000002157 12 6 -0.000021913 -0.000004094 -0.000028107 13 1 0.000008740 0.000000109 0.000017400 14 6 0.000014943 0.000013490 -0.000004795 15 1 -0.000009961 -0.000008041 0.000009525 16 1 -0.000002469 -0.000006151 0.000004885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035065 RMS 0.000013547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015581 RMS 0.000006619 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 0.04046 Eigenvalues --- 0.04046 0.05404 0.05404 0.09356 0.09356 Eigenvalues --- 0.12850 0.12850 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21944 0.21944 Eigenvalues --- 0.22000 0.22000 0.27815 0.31940 0.31940 Eigenvalues --- 0.33714 0.33714 0.33908 0.33908 0.34598 Eigenvalues --- 0.34598 0.34986 0.34986 0.35180 0.35180 Eigenvalues --- 0.58682 0.58682 RFO step: Lambda=-3.31053038D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008106 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51999 0.00000 0.00000 -0.00001 -0.00001 2.51998 R2 2.05384 0.00000 0.00000 0.00001 0.00001 2.05385 R3 2.05698 0.00000 0.00000 0.00001 0.00001 2.05699 R4 2.06333 0.00000 0.00000 0.00001 0.00001 2.06334 R5 2.84254 0.00001 0.00000 0.00004 0.00004 2.84259 R6 2.07486 -0.00001 0.00000 -0.00002 -0.00002 2.07484 R7 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 R8 2.92545 0.00000 0.00000 0.00000 0.00000 2.92545 R9 2.07486 -0.00001 0.00000 -0.00002 -0.00002 2.07484 R10 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 R11 2.84254 0.00001 0.00000 0.00004 0.00004 2.84259 R12 2.06333 0.00000 0.00000 0.00001 0.00001 2.06334 R13 2.51999 0.00000 0.00000 -0.00001 -0.00001 2.51998 R14 2.05384 0.00000 0.00000 0.00001 0.00001 2.05385 R15 2.05698 0.00000 0.00000 0.00001 0.00001 2.05699 A1 2.12702 0.00001 0.00000 0.00008 0.00008 2.12709 A2 2.12322 0.00000 0.00000 -0.00003 -0.00003 2.12319 A3 2.03294 -0.00001 0.00000 -0.00005 -0.00005 2.03289 A4 2.07661 0.00001 0.00000 0.00008 0.00008 2.07669 A5 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 A6 2.01985 -0.00001 0.00000 -0.00007 -0.00007 2.01977 A7 1.91523 0.00000 0.00000 -0.00003 -0.00003 1.91520 A8 1.91609 0.00001 0.00000 0.00009 0.00009 1.91618 A9 1.96655 -0.00002 0.00000 -0.00009 -0.00009 1.96646 A10 1.86150 0.00000 0.00000 0.00006 0.00006 1.86155 A11 1.91307 0.00000 0.00000 -0.00001 -0.00001 1.91306 A12 1.88828 0.00000 0.00000 -0.00001 -0.00001 1.88827 A13 1.91307 0.00000 0.00000 -0.00001 -0.00001 1.91306 A14 1.88828 0.00000 0.00000 -0.00001 -0.00001 1.88827 A15 1.96655 -0.00002 0.00000 -0.00009 -0.00009 1.96646 A16 1.86150 0.00000 0.00000 0.00006 0.00006 1.86155 A17 1.91523 0.00000 0.00000 -0.00003 -0.00003 1.91520 A18 1.91609 0.00001 0.00000 0.00009 0.00009 1.91618 A19 2.01985 -0.00001 0.00000 -0.00007 -0.00007 2.01977 A20 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 A21 2.07661 0.00001 0.00000 0.00008 0.00008 2.07669 A22 2.12702 0.00001 0.00000 0.00008 0.00008 2.12709 A23 2.12322 0.00000 0.00000 -0.00003 -0.00003 2.12319 A24 2.03294 -0.00001 0.00000 -0.00005 -0.00005 2.03289 D1 0.00676 0.00000 0.00000 0.00003 0.00003 0.00678 D2 3.13398 0.00001 0.00000 0.00036 0.00036 3.13434 D3 -3.13977 -0.00001 0.00000 -0.00034 -0.00034 -3.14012 D4 -0.01255 0.00000 0.00000 -0.00001 -0.00001 -0.01256 D5 0.06712 -0.00001 0.00000 -0.00017 -0.00017 0.06695 D6 2.10765 0.00000 0.00000 -0.00007 -0.00007 2.10758 D7 -2.06975 0.00000 0.00000 -0.00008 -0.00008 -2.06983 D8 -3.08842 0.00000 0.00000 0.00015 0.00015 -3.08828 D9 -1.04789 0.00001 0.00000 0.00025 0.00025 -1.04764 D10 1.05790 0.00000 0.00000 0.00024 0.00024 1.05814 D11 -1.00351 -0.00001 0.00000 -0.00011 -0.00011 -1.00362 D12 1.01995 0.00000 0.00000 -0.00005 -0.00005 1.01990 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -1.11813 0.00000 0.00000 0.00005 0.00005 -1.11808 D16 1.00351 0.00001 0.00000 0.00010 0.00010 1.00362 D17 1.11813 0.00000 0.00000 -0.00005 -0.00005 1.11808 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -1.01995 0.00000 0.00000 0.00005 0.00005 -1.01990 D20 -1.05789 0.00000 0.00000 -0.00024 -0.00024 -1.05813 D21 2.06976 0.00000 0.00000 0.00007 0.00007 2.06983 D22 3.08843 0.00000 0.00000 -0.00015 -0.00015 3.08828 D23 -0.06711 0.00001 0.00000 0.00017 0.00017 -0.06694 D24 1.04790 -0.00001 0.00000 -0.00025 -0.00025 1.04765 D25 -2.10764 0.00000 0.00000 0.00007 0.00007 -2.10757 D26 -3.13399 -0.00001 0.00000 -0.00035 -0.00035 -3.13434 D27 0.01254 0.00000 0.00000 0.00002 0.00002 0.01256 D28 -0.00675 0.00000 0.00000 -0.00003 -0.00003 -0.00678 D29 3.13978 0.00001 0.00000 0.00034 0.00034 3.14012 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000271 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-1.655231D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3335 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.098 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0997 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5481 -DE/DX = 0.0 ! ! R9 R(9,10) 1.098 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0997 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.869 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6515 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.4789 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.9809 -DE/DX = 0.0 ! ! A5 A(1,2,6) 125.2858 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.7286 -DE/DX = 0.0 ! ! A7 A(2,6,7) 109.7347 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.7837 -DE/DX = 0.0 ! ! A9 A(2,6,9) 112.675 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.656 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.6109 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.1906 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.6109 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.1907 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.675 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6559 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7346 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7838 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7286 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2859 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9808 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8691 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.6515 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4789 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.387 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 179.564 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -179.8958 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -0.7189 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 3.8457 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 120.7594 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) -118.5878 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) -176.9535 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) -60.0398 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) 60.6129 -DE/DX = 0.0 ! ! D11 D(2,6,9,10) -57.4969 -DE/DX = 0.0 ! ! D12 D(2,6,9,11) 58.4387 -DE/DX = 0.0 ! ! D13 D(2,6,9,12) -180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -64.0644 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 57.4969 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 64.0644 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.4387 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -60.6126 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 118.5884 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 176.9538 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -3.8452 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 60.0403 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -120.7588 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.5641 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 0.7187 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.387 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.8959 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999174 0.203169 0.150328 2 6 0 1.879457 -0.441046 -0.180570 3 1 0 3.922393 -0.326547 0.370104 4 1 0 3.036870 1.289388 0.209964 5 1 0 1.890330 -1.531934 -0.225538 6 6 0 0.560299 0.212143 -0.490105 7 1 0 0.673513 1.304073 -0.470037 8 1 0 0.243596 -0.053237 -1.509238 9 6 0 -0.560298 -0.212142 0.490101 10 1 0 -0.673512 -1.304073 0.470034 11 1 0 -0.243595 0.053237 1.509234 12 6 0 -1.879456 0.441046 0.180566 13 1 0 -1.890328 1.531934 0.225528 14 6 0 -2.999176 -0.203169 -0.150322 15 1 0 -3.922395 0.326547 -0.370096 16 1 0 -3.036874 -1.289388 -0.209951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333519 0.000000 3 H 1.086846 2.118948 0.000000 4 H 1.088508 2.118142 1.849606 0.000000 5 H 2.093178 1.091869 2.436602 3.076373 0.000000 6 C 2.521576 1.504209 3.511954 2.789974 2.209249 7 H 2.646798 2.140919 3.730949 2.459283 3.095700 8 H 3.226936 2.142848 4.140069 3.544105 2.558547 9 C 3.599690 2.540591 4.485756 3.908028 2.873946 10 H 3.982790 2.772319 4.699775 4.534381 2.666276 11 H 3.519184 2.758098 4.335586 3.738666 3.174246 12 C 4.884519 3.877877 5.855474 4.989069 4.274208 13 H 5.067396 4.274207 6.104308 4.933189 4.887138 14 C 6.019610 4.884523 6.942203 6.228273 5.067400 15 H 6.942203 5.855477 7.906651 7.049461 6.104312 16 H 6.228274 4.989074 7.049463 6.611867 4.933195 6 7 8 9 10 6 C 0.000000 7 H 1.097967 0.000000 8 H 1.099709 1.762685 0.000000 9 C 1.548082 2.177857 2.160753 0.000000 10 H 2.177858 3.082310 2.514596 1.097968 0.000000 11 H 2.160753 2.514596 3.059390 1.099709 1.762684 12 C 2.540591 2.772319 2.758098 1.504209 2.140919 13 H 2.873944 2.666273 3.174242 2.209249 3.095700 14 C 3.599694 3.982793 3.519191 2.521576 2.646799 15 H 4.485759 4.699778 4.335592 3.511954 3.730949 16 H 3.908035 4.534386 3.738676 2.789975 2.459283 11 12 13 14 15 11 H 0.000000 12 C 2.142848 0.000000 13 H 2.558549 1.091868 0.000000 14 C 3.226933 1.333519 2.093177 0.000000 15 H 4.140066 2.118947 2.436601 1.086845 0.000000 16 H 3.544100 2.118141 3.076372 1.088507 1.849605 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999174 -0.203169 -0.150328 2 6 0 1.879457 0.441046 0.180570 3 1 0 3.922393 0.326547 -0.370104 4 1 0 3.036870 -1.289388 -0.209964 5 1 0 1.890330 1.531934 0.225538 6 6 0 0.560299 -0.212143 0.490105 7 1 0 0.673513 -1.304073 0.470037 8 1 0 0.243596 0.053237 1.509238 9 6 0 -0.560298 0.212142 -0.490101 10 1 0 -0.673512 1.304073 -0.470034 11 1 0 -0.243595 -0.053237 -1.509234 12 6 0 -1.879456 -0.441046 -0.180566 13 1 0 -1.890328 -1.531934 -0.225528 14 6 0 -2.999176 0.203169 0.150322 15 1 0 -3.922395 -0.326547 0.370096 16 1 0 -3.036874 1.289388 0.209951 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2772953 1.3347693 1.3143454 1|1|UNPC-CHWS-271|FOpt|RB3LYP|6-31G(d)|C6H10|MF2310|05-Mar-2013|0||# o pt b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,2.9991 74,0.203169,0.150328|C,1.879457,-0.441046,-0.18057|H,3.922393,-0.32654 7,0.370104|H,3.03687,1.289388,0.209964|H,1.89033,-1.531934,-0.225538|C ,0.560299,0.212143,-0.490105|H,0.673513,1.304073,-0.470037|H,0.243596, -0.053237,-1.509238|C,-0.560298,-0.212142,0.490101|H,-0.673512,-1.3040 73,0.470034|H,-0.243595,0.053237,1.509234|C,-1.879456,0.441046,0.18056 6|H,-1.890328,1.531934,0.225528|C,-2.999176,-0.203169,-0.150322|H,-3.9 22395,0.326547,-0.370096|H,-3.036874,-1.289388,-0.209951||Version=EM64 W-G09RevC.01|State=1-A|HF=-234.6117104|RMSD=2.419e-009|RMSF=1.355e-005 |Dipole=0.,0.0000001,0.0000005|Quadrupole=-0.1060082,1.8122961,-1.7062 879,-0.1165306,0.8499781,0.3257589|PG=C01 [X(C6H10)]||@ SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 05 11:20:47 2013.