Entering Link 1 = C:\G09W\l1.exe PID= 2928. 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 09-Mar-2013 ****************************************** %chk=rl_anti15hexadieneopt2b.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; ------ hopt2b ------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.15656 3.07701 -0.0985 C 0.43927 1.88249 0.13533 H 0.43567 3.96523 -0.17079 H -1.21923 3.13192 -0.21082 H 1.50194 1.82758 0.24765 C -0.41309 0.60411 0.23938 C 0.41309 -0.60411 -0.23938 H -1.28449 0.7056 -0.37322 H -0.70797 0.45388 1.25691 H 0.70797 -0.45388 -1.25691 H 1.28449 -0.7056 0.37322 C -0.43927 -1.88249 -0.13533 C 0.15656 -3.07701 0.0985 H -1.50194 -1.82758 -0.24765 H -0.43567 -3.96523 0.17079 H 1.21923 -3.13192 0.21082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.07 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.54 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 1.07 estimate D2E/DX2 ! ! R10 R(7,11) 1.07 estimate D2E/DX2 ! ! R11 R(7,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,2,6) 120.0 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(2,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,7,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,7,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,7,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,7,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.4712 estimate D2E/DX2 ! ! A19 A(7,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(7,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 180.0 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 180.0 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 150.0 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,2,6,9) -90.0 estimate D2E/DX2 ! ! D8 D(5,2,6,7) -30.0 estimate D2E/DX2 ! ! D9 D(5,2,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(5,2,6,9) 90.0 estimate D2E/DX2 ! ! D11 D(2,6,7,10) -60.0 estimate D2E/DX2 ! ! D12 D(2,6,7,11) 60.0 estimate D2E/DX2 ! ! D13 D(2,6,7,12) 180.0 estimate D2E/DX2 ! ! D14 D(8,6,7,10) 60.0 estimate D2E/DX2 ! ! D15 D(8,6,7,11) 180.0 estimate D2E/DX2 ! ! D16 D(8,6,7,12) -60.0 estimate D2E/DX2 ! ! D17 D(9,6,7,10) 180.0 estimate D2E/DX2 ! ! D18 D(9,6,7,11) -60.0 estimate D2E/DX2 ! ! D19 D(9,6,7,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,7,12,13) -150.0 estimate D2E/DX2 ! ! D21 D(6,7,12,14) 30.0 estimate D2E/DX2 ! ! D22 D(10,7,12,13) 90.0 estimate D2E/DX2 ! ! D23 D(10,7,12,14) -90.0 estimate D2E/DX2 ! ! D24 D(11,7,12,13) -30.0 estimate D2E/DX2 ! ! D25 D(11,7,12,14) 150.0 estimate D2E/DX2 ! ! D26 D(7,12,13,15) 180.0 estimate D2E/DX2 ! ! D27 D(7,12,13,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -180.0 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 -0.156562 3.077006 -0.098496 2 6 0 0.439272 1.882488 0.135328 3 1 0 0.435667 3.965228 -0.170791 4 1 0 -1.219232 3.131918 -0.210817 5 1 0 1.501943 1.827576 0.247649 6 6 0 -0.413094 0.604112 0.239379 7 6 0 0.413094 -0.604112 -0.239379 8 1 0 -1.284486 0.705598 -0.373219 9 1 0 -0.707971 0.453883 1.256914 10 1 0 0.707971 -0.453883 -1.256914 11 1 0 1.284486 -0.705598 0.373219 12 6 0 -0.439272 -1.882488 -0.135328 13 6 0 0.156562 -3.077006 0.098496 14 1 0 -1.501943 -1.827576 -0.247649 15 1 0 -0.435667 -3.965228 0.170791 16 1 0 1.219232 -3.131918 0.210817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 H 2.105120 1.070000 2.425200 3.052261 0.000000 6 C 2.509019 1.540000 3.490808 2.691159 2.272510 7 C 3.727598 2.514809 4.569911 4.077159 2.708485 8 H 2.640315 2.148263 3.691218 2.432624 3.067328 9 H 3.003658 2.148263 3.959267 3.096368 2.790944 10 H 3.815302 2.732978 4.558768 4.203142 2.845902 11 H 4.075197 2.732978 4.778395 4.619116 2.545589 12 C 4.967682 3.875582 5.912915 5.075263 4.204707 13 C 6.165121 4.967682 7.052906 6.367042 5.087949 14 H 5.087949 4.204707 6.108749 4.967682 4.756972 15 H 7.052906 5.912915 7.985490 7.150461 6.108749 16 H 6.367042 5.075263 7.150461 6.734948 4.967682 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 1.070000 2.148263 0.000000 9 H 1.070000 2.148263 1.747303 0.000000 10 H 2.148263 1.070000 2.468846 3.024610 0.000000 11 H 2.148263 1.070000 3.024610 2.468846 1.747303 12 C 2.514809 1.540000 2.732978 2.732978 2.148263 13 C 3.727598 2.509019 4.075197 3.815302 3.003658 14 H 2.708485 2.272510 2.545589 2.845902 2.790944 15 H 4.569911 3.490808 4.778395 4.558768 3.959267 16 H 4.077159 2.691159 4.619116 4.203142 3.096368 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 2.640315 1.355200 0.000000 14 H 3.067328 1.070000 2.105120 0.000000 15 H 3.691218 2.105120 1.070000 2.425200 0.000000 16 H 2.432624 2.105120 1.070000 3.052261 1.853294 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 -0.156562 3.077006 -0.098496 2 6 0 0.439272 1.882488 0.135328 3 1 0 0.435667 3.965228 -0.170791 4 1 0 -1.219232 3.131918 -0.210817 5 1 0 1.501943 1.827576 0.247649 6 6 0 -0.413094 0.604112 0.239379 7 6 0 0.413094 -0.604112 -0.239379 8 1 0 -1.284486 0.705598 -0.373219 9 1 0 -0.707971 0.453883 1.256914 10 1 0 0.707971 -0.453883 -1.256914 11 1 0 1.284486 -0.705598 0.373219 12 6 0 -0.439272 -1.882488 -0.135328 13 6 0 0.156562 -3.077006 0.098496 14 1 0 -1.501943 -1.827576 -0.247649 15 1 0 -0.435667 -3.965228 0.170791 16 1 0 1.219232 -3.131918 0.210817 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753042 1.3077883 1.2564107 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9458806409 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (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=19759397. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.599177129 A.U. after 13 cycles Convg = 0.2909D-08 -V/T = 2.0097 ********************************************************************** 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 (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18607 -10.18607 -10.18075 -10.18055 -10.17196 Alpha occ. eigenvalues -- -10.17196 -0.80587 -0.76201 -0.70768 -0.62286 Alpha occ. eigenvalues -- -0.56725 -0.54899 -0.46907 -0.46063 -0.44177 Alpha occ. eigenvalues -- -0.40916 -0.39684 -0.37495 -0.35732 -0.34881 Alpha occ. eigenvalues -- -0.31846 -0.24830 -0.24577 Alpha virt. eigenvalues -- 0.01286 0.02505 0.11954 0.12011 0.12620 Alpha virt. eigenvalues -- 0.14373 0.15370 0.16414 0.18386 0.20397 Alpha virt. eigenvalues -- 0.20660 0.21263 0.25689 0.27770 0.30865 Alpha virt. eigenvalues -- 0.34836 0.35135 0.48764 0.52471 0.55100 Alpha virt. eigenvalues -- 0.55217 0.56669 0.58289 0.60430 0.61279 Alpha virt. eigenvalues -- 0.66264 0.67265 0.67594 0.67941 0.68919 Alpha virt. eigenvalues -- 0.75273 0.76727 0.80544 0.86024 0.86687 Alpha virt. eigenvalues -- 0.88862 0.89190 0.91815 0.92082 0.95239 Alpha virt. eigenvalues -- 0.95300 0.96747 0.97732 0.99877 1.11643 Alpha virt. eigenvalues -- 1.13356 1.15420 1.25436 1.26381 1.28132 Alpha virt. eigenvalues -- 1.38461 1.46087 1.48577 1.62678 1.66814 Alpha virt. eigenvalues -- 1.67992 1.70228 1.78093 1.85879 1.91936 Alpha virt. eigenvalues -- 1.92074 1.98354 1.99817 2.00055 2.05765 Alpha virt. eigenvalues -- 2.12046 2.14738 2.19318 2.22679 2.24856 Alpha virt. eigenvalues -- 2.30256 2.35778 2.43576 2.44578 2.53152 Alpha virt. eigenvalues -- 2.56854 2.60529 2.75291 2.77513 2.83231 Alpha virt. eigenvalues -- 2.90679 4.10790 4.11429 4.20350 4.26123 Alpha virt. eigenvalues -- 4.36672 4.53350 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.025697 0.665811 0.366151 0.371992 -0.047890 -0.033288 2 C 0.665811 4.818158 -0.026203 -0.035936 0.371782 0.377940 3 H 0.366151 -0.026203 0.567926 -0.042054 -0.007368 0.004976 4 H 0.371992 -0.035936 -0.042054 0.571162 0.006091 -0.013363 5 H -0.047890 0.371782 -0.007368 0.006091 0.596771 -0.055472 6 C -0.033288 0.377940 0.004976 -0.013363 -0.055472 5.031655 7 C 0.001558 -0.038625 -0.000160 0.000262 -0.002554 0.362260 8 H -0.007286 -0.034870 0.000090 0.005352 0.004393 0.377802 9 H -0.003729 -0.033956 -0.000198 0.000691 0.001676 0.372405 10 H 0.000419 -0.000012 -0.000020 0.000017 0.000289 -0.041513 11 H 0.000159 -0.003074 0.000007 0.000008 0.003715 -0.037967 12 C -0.000124 0.003841 0.000002 -0.000002 0.000162 -0.038625 13 C 0.000002 -0.000124 0.000000 0.000000 -0.000007 0.001558 14 H -0.000007 0.000162 0.000000 0.000001 0.000012 -0.002554 15 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.000160 16 H 0.000000 -0.000002 0.000000 0.000000 0.000001 0.000262 7 8 9 10 11 12 1 C 0.001558 -0.007286 -0.003729 0.000419 0.000159 -0.000124 2 C -0.038625 -0.034870 -0.033956 -0.000012 -0.003074 0.003841 3 H -0.000160 0.000090 -0.000198 -0.000020 0.000007 0.000002 4 H 0.000262 0.005352 0.000691 0.000017 0.000008 -0.000002 5 H -0.002554 0.004393 0.001676 0.000289 0.003715 0.000162 6 C 0.362260 0.377802 0.372405 -0.041513 -0.037967 -0.038625 7 C 5.031655 -0.037967 -0.041513 0.372405 0.377802 0.377940 8 H -0.037967 0.578381 -0.035329 -0.005416 0.005401 -0.003074 9 H -0.041513 -0.035329 0.577873 0.006194 -0.005416 -0.000012 10 H 0.372405 -0.005416 0.006194 0.577873 -0.035329 -0.033956 11 H 0.377802 0.005401 -0.005416 -0.035329 0.578381 -0.034870 12 C 0.377940 -0.003074 -0.000012 -0.033956 -0.034870 4.818158 13 C -0.033288 0.000159 0.000419 -0.003729 -0.007286 0.665811 14 H -0.055472 0.003715 0.000289 0.001676 0.004393 0.371782 15 H 0.004976 0.000007 -0.000020 -0.000198 0.000090 -0.026203 16 H -0.013363 0.000008 0.000017 0.000691 0.005352 -0.035936 13 14 15 16 1 C 0.000002 -0.000007 0.000000 0.000000 2 C -0.000124 0.000162 0.000002 -0.000002 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000001 0.000000 0.000000 5 H -0.000007 0.000012 0.000000 0.000001 6 C 0.001558 -0.002554 -0.000160 0.000262 7 C -0.033288 -0.055472 0.004976 -0.013363 8 H 0.000159 0.003715 0.000007 0.000008 9 H 0.000419 0.000289 -0.000020 0.000017 10 H -0.003729 0.001676 -0.000198 0.000691 11 H -0.007286 0.004393 0.000090 0.005352 12 C 0.665811 0.371782 -0.026203 -0.035936 13 C 5.025697 -0.047890 0.366151 0.371992 14 H -0.047890 0.596771 -0.007368 0.006091 15 H 0.366151 -0.007368 0.567926 -0.042054 16 H 0.371992 0.006091 -0.042054 0.571162 Mulliken atomic charges: 1 1 C -0.339463 2 C -0.064893 3 H 0.136851 4 H 0.135779 5 H 0.128401 6 C -0.305917 7 C -0.305917 8 H 0.148633 9 H 0.160610 10 H 0.160610 11 H 0.148633 12 C -0.064893 13 C -0.339463 14 H 0.128401 15 H 0.136851 16 H 0.135779 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066833 2 C 0.063508 6 C 0.003326 7 C 0.003326 12 C 0.063508 13 C -0.066833 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 946.8094 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= -35.4603 YY= -38.9774 ZZ= -40.3868 XY= 0.2367 XZ= 0.6577 YZ= -0.5396 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8146 YY= -0.7026 ZZ= -2.1120 XY= 0.2367 XZ= 0.6577 YZ= -0.5396 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= -109.2446 YYYY= -1086.5925 ZZZZ= -62.1266 XXXY= -0.1158 XXXZ= 2.7415 YYYX= 11.8834 YYYZ= -13.8301 ZZZX= -0.7731 ZZZY= 0.8053 XXYY= -192.6755 XXZZ= -29.9495 YYZZ= -221.7279 XXYZ= -0.6442 YYXZ= 2.7468 ZZXY= -1.0047 N-N= 2.109458806409D+02 E-N=-9.640083875499D+02 KE= 2.323538781517D+02 Symmetry AG KE= 1.177966518947D+02 Symmetry AU KE= 1.145572262571D+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 0.025179530 -0.031441081 0.006163722 2 6 -0.046769675 0.017456903 -0.005294311 3 1 0.002570785 0.012750815 -0.001243237 4 1 -0.011557575 0.004679749 -0.002264394 5 1 0.012814916 -0.003711728 0.002820408 6 6 0.047007208 0.012062081 -0.011589984 7 6 -0.047007208 -0.012062081 0.011589984 8 1 -0.015819692 0.002998546 -0.007149263 9 1 -0.007119802 -0.003999965 0.017672730 10 1 0.007119802 0.003999965 -0.017672730 11 1 0.015819692 -0.002998546 0.007149263 12 6 0.046769675 -0.017456903 0.005294311 13 6 -0.025179530 0.031441081 -0.006163722 14 1 -0.012814916 0.003711728 -0.002820408 15 1 -0.002570785 -0.012750815 0.001243237 16 1 0.011557575 -0.004679749 0.002264394 ------------------------------------------------------------------- Cartesian Forces: Max 0.047007208 RMS 0.018116401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019927703 RMS 0.008181448 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 --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.46492949D-02 EMin= 2.36823979D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04351794 RMS(Int)= 0.00118132 Iteration 2 RMS(Cart)= 0.00142670 RMS(Int)= 0.00015221 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00015221 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015221 ClnCor: largest displacement from symmetrization is 1.74D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.01993 0.00000 -0.03597 -0.03597 2.52498 R2 2.02201 0.01209 0.00000 0.03125 0.03125 2.05326 R3 2.02201 0.01196 0.00000 0.03090 0.03090 2.05291 R4 2.02201 0.01321 0.00000 0.03415 0.03415 2.05616 R5 2.91018 -0.01006 0.00000 -0.03356 -0.03356 2.87662 R6 2.91018 0.00481 0.00000 0.01604 0.01604 2.92622 R7 2.02201 0.01726 0.00000 0.04460 0.04460 2.06661 R8 2.02201 0.01933 0.00000 0.04996 0.04996 2.07197 R9 2.02201 0.01933 0.00000 0.04996 0.04996 2.07197 R10 2.02201 0.01726 0.00000 0.04460 0.04460 2.06661 R11 2.91018 -0.01006 0.00000 -0.03356 -0.03356 2.87662 R12 2.56096 -0.01993 0.00000 -0.03597 -0.03597 2.52498 R13 2.02201 0.01321 0.00000 0.03415 0.03415 2.05616 R14 2.02201 0.01209 0.00000 0.03125 0.03125 2.05326 R15 2.02201 0.01196 0.00000 0.03090 0.03090 2.05291 A1 2.09440 0.00384 0.00000 0.02200 0.02200 2.11640 A2 2.09440 0.00230 0.00000 0.01318 0.01318 2.10758 A3 2.09440 -0.00615 0.00000 -0.03519 -0.03519 2.05921 A4 2.09440 -0.00433 0.00000 -0.01371 -0.01371 2.08069 A5 2.09440 0.01517 0.00000 0.06464 0.06464 2.15904 A6 2.09440 -0.01084 0.00000 -0.05094 -0.05094 2.04346 A7 1.91063 0.01153 0.00000 0.05730 0.05699 1.96762 A8 1.91063 -0.00429 0.00000 -0.01742 -0.01787 1.89276 A9 1.91063 -0.00224 0.00000 -0.00109 -0.00132 1.90931 A10 1.91063 -0.00147 0.00000 0.00085 0.00075 1.91138 A11 1.91063 -0.00354 0.00000 -0.01288 -0.01325 1.89739 A12 1.91063 0.00001 0.00000 -0.02676 -0.02700 1.88363 A13 1.91063 -0.00354 0.00000 -0.01288 -0.01325 1.89739 A14 1.91063 -0.00147 0.00000 0.00085 0.00075 1.91138 A15 1.91063 0.01153 0.00000 0.05730 0.05699 1.96762 A16 1.91063 0.00001 0.00000 -0.02676 -0.02700 1.88363 A17 1.91063 -0.00224 0.00000 -0.00109 -0.00132 1.90931 A18 1.91063 -0.00429 0.00000 -0.01742 -0.01787 1.89276 A19 2.09440 0.01517 0.00000 0.06464 0.06464 2.15904 A20 2.09440 -0.01084 0.00000 -0.05094 -0.05094 2.04346 A21 2.09440 -0.00433 0.00000 -0.01371 -0.01371 2.08069 A22 2.09440 0.00384 0.00000 0.02200 0.02200 2.11640 A23 2.09440 0.00230 0.00000 0.01318 0.01318 2.10758 A24 2.09440 -0.00615 0.00000 -0.03519 -0.03519 2.05921 D1 0.00000 -0.00030 0.00000 -0.00689 -0.00688 -0.00688 D2 3.14159 -0.00035 0.00000 -0.00868 -0.00869 3.13291 D3 3.14159 -0.00035 0.00000 -0.00815 -0.00814 3.13345 D4 0.00000 -0.00040 0.00000 -0.00994 -0.00995 -0.00995 D5 2.61799 -0.00032 0.00000 -0.04222 -0.04244 2.57556 D6 0.52360 -0.00296 0.00000 -0.06768 -0.06755 0.45605 D7 -1.57080 0.00103 0.00000 -0.02357 -0.02351 -1.59430 D8 -0.52360 -0.00037 0.00000 -0.04401 -0.04421 -0.56781 D9 -2.61799 -0.00300 0.00000 -0.06947 -0.06932 -2.68732 D10 1.57080 0.00098 0.00000 -0.02536 -0.02528 1.54552 D11 -1.04720 0.00215 0.00000 0.02587 0.02571 -1.02149 D12 1.04720 -0.00091 0.00000 -0.01427 -0.01451 1.03269 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 0.00305 0.00000 0.04014 0.04022 1.08742 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.04720 0.00091 0.00000 0.01427 0.01451 -1.03269 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.04720 -0.00305 0.00000 -0.04014 -0.04022 -1.08742 D19 1.04720 -0.00215 0.00000 -0.02587 -0.02571 1.02149 D20 -2.61799 0.00032 0.00000 0.04222 0.04244 -2.57556 D21 0.52360 0.00037 0.00000 0.04401 0.04421 0.56781 D22 1.57080 -0.00103 0.00000 0.02357 0.02351 1.59430 D23 -1.57080 -0.00098 0.00000 0.02536 0.02528 -1.54552 D24 -0.52360 0.00296 0.00000 0.06768 0.06755 -0.45605 D25 2.61799 0.00300 0.00000 0.06947 0.06932 2.68732 D26 3.14159 0.00035 0.00000 0.00868 0.00869 -3.13291 D27 0.00000 0.00040 0.00000 0.00994 0.00995 0.00995 D28 0.00000 0.00030 0.00000 0.00689 0.00688 0.00688 D29 -3.14159 0.00035 0.00000 0.00815 0.00814 -3.13345 Item Value Threshold Converged? Maximum Force 0.019928 0.000450 NO RMS Force 0.008181 0.000300 NO Maximum Displacement 0.123416 0.001800 NO RMS Displacement 0.042924 0.001200 NO Predicted change in Energy=-7.921249D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.152890 3.101521 -0.105651 2 6 0 0.398964 1.910080 0.141854 3 1 0 0.452541 4.001724 -0.166054 4 1 0 -1.224802 3.197227 -0.253980 5 1 0 1.476224 1.841929 0.278845 6 6 0 -0.396466 0.616629 0.249073 7 6 0 0.396466 -0.616629 -0.249073 8 1 0 -1.312363 0.723883 -0.338800 9 1 0 -0.683746 0.451418 1.294229 10 1 0 0.683746 -0.451418 -1.294229 11 1 0 1.312363 -0.723883 0.338800 12 6 0 -0.398964 -1.910080 -0.141854 13 6 0 0.152890 -3.101521 0.105651 14 1 0 -1.476224 -1.841929 -0.278845 15 1 0 -0.452541 -4.001724 0.166054 16 1 0 1.224802 -3.197227 0.253980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336163 0.000000 3 H 1.086536 2.114865 0.000000 4 H 1.086351 2.109514 1.862371 0.000000 5 H 2.094856 1.088072 2.431168 3.068595 0.000000 6 C 2.521873 1.522242 3.514543 2.756572 2.238128 7 C 3.761250 2.556773 4.619439 4.144157 2.736618 8 H 2.655540 2.136990 3.726790 2.476346 3.067202 9 H 3.043767 2.151261 4.003529 3.198306 2.762244 10 H 3.838756 2.778508 4.599642 4.247032 2.891717 11 H 4.120463 2.794789 4.829652 4.707834 2.571738 12 C 5.017768 3.912901 5.972861 5.174859 4.215553 13 C 6.214167 5.017768 7.114752 6.457677 5.120440 14 H 5.120440 4.215553 6.154765 5.045485 4.753817 15 H 7.114752 5.972861 8.061305 7.252428 6.154765 16 H 6.457677 5.174859 7.252428 6.866413 5.045485 6 7 8 9 10 6 C 0.000000 7 C 1.548489 0.000000 8 H 1.093601 2.173734 0.000000 9 H 1.096438 2.165494 1.770927 0.000000 10 H 2.165494 1.096438 2.505719 3.063538 0.000000 11 H 2.173734 1.093601 3.073166 2.505719 1.770927 12 C 2.556773 1.522242 2.794789 2.778508 2.151261 13 C 3.761250 2.521873 4.120463 3.838756 3.043767 14 H 2.736618 2.238128 2.571738 2.891717 2.762244 15 H 4.619439 3.514543 4.829652 4.599642 4.003529 16 H 4.144157 2.756572 4.707834 4.247032 3.198306 11 12 13 14 15 11 H 0.000000 12 C 2.136990 0.000000 13 C 2.655540 1.336163 0.000000 14 H 3.067202 1.088072 2.094856 0.000000 15 H 3.726790 2.114865 1.086536 2.431168 0.000000 16 H 2.476346 2.109514 1.086351 3.068595 1.862371 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 -0.152890 3.101521 -0.105651 2 6 0 0.398964 1.910080 0.141854 3 1 0 0.452541 4.001724 -0.166054 4 1 0 -1.224802 3.197227 -0.253980 5 1 0 1.476224 1.841929 0.278845 6 6 0 -0.396466 0.616629 0.249073 7 6 0 0.396466 -0.616629 -0.249073 8 1 0 -1.312363 0.723883 -0.338800 9 1 0 -0.683746 0.451418 1.294229 10 1 0 0.683746 -0.451418 -1.294229 11 1 0 1.312363 -0.723883 0.338800 12 6 0 -0.398964 -1.910080 -0.141854 13 6 0 0.152890 -3.101521 0.105651 14 1 0 -1.476224 -1.841929 -0.278845 15 1 0 -0.452541 -4.001724 0.166054 16 1 0 1.224802 -3.197227 0.253980 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0112627 1.2796717 1.2352097 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.0084471954 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759411. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607894723 A.U. after 11 cycles Convg = 0.5314D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004975691 -0.004949531 0.000222465 2 6 -0.008706428 -0.001409846 -0.001074947 3 1 -0.001656067 0.001082153 0.000019161 4 1 -0.000886472 0.002439181 -0.000728879 5 1 0.001696973 -0.000905409 0.001673924 6 6 0.012668193 0.002625323 -0.003490280 7 6 -0.012668193 -0.002625323 0.003490280 8 1 -0.003575569 -0.000788513 0.001272764 9 1 -0.001595067 -0.000942048 0.001577550 10 1 0.001595067 0.000942048 -0.001577550 11 1 0.003575569 0.000788513 -0.001272764 12 6 0.008706428 0.001409846 0.001074947 13 6 -0.004975691 0.004949531 -0.000222465 14 1 -0.001696973 0.000905409 -0.001673924 15 1 0.001656067 -0.001082153 -0.000019161 16 1 0.000886472 -0.002439181 0.000728879 ------------------------------------------------------------------- Cartesian Forces: Max 0.012668193 RMS 0.003799322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005576519 RMS 0.001792670 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.72D-03 DEPred=-7.92D-03 R= 1.10D+00 SS= 1.41D+00 RLast= 2.85D-01 DXNew= 5.0454D-01 8.5440D-01 Trust test= 1.10D+00 RLast= 2.85D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01238 0.01238 Eigenvalues --- 0.02677 0.02681 0.02681 0.02682 0.03959 Eigenvalues --- 0.03961 0.05164 0.05307 0.09215 0.09248 Eigenvalues --- 0.12767 0.12824 0.14996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16036 0.20445 0.21994 Eigenvalues --- 0.22000 0.22752 0.27426 0.28519 0.28873 Eigenvalues --- 0.36876 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38615 Eigenvalues --- 0.53880 0.53930 RFO step: Lambda=-2.77311860D-03 EMin= 2.33653928D-03 Quartic linear search produced a step of 0.26011. Iteration 1 RMS(Cart)= 0.10072849 RMS(Int)= 0.00421002 Iteration 2 RMS(Cart)= 0.00524959 RMS(Int)= 0.00007114 Iteration 3 RMS(Cart)= 0.00001480 RMS(Int)= 0.00007003 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007003 ClnCor: largest displacement from symmetrization is 1.37D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52498 -0.00219 -0.00936 0.00163 -0.00772 2.51726 R2 2.05326 -0.00003 0.00813 -0.00588 0.00225 2.05551 R3 2.05291 0.00119 0.00804 -0.00181 0.00622 2.05913 R4 2.05616 0.00195 0.00888 0.00009 0.00898 2.06513 R5 2.87662 -0.00558 -0.00873 -0.01768 -0.02641 2.85021 R6 2.92622 -0.00394 0.00417 -0.01989 -0.01571 2.91051 R7 2.06661 0.00223 0.01160 -0.00091 0.01069 2.07729 R8 2.07197 0.00206 0.01300 -0.00245 0.01054 2.08251 R9 2.07197 0.00206 0.01300 -0.00245 0.01054 2.08251 R10 2.06661 0.00223 0.01160 -0.00091 0.01069 2.07729 R11 2.87662 -0.00558 -0.00873 -0.01768 -0.02641 2.85021 R12 2.52498 -0.00219 -0.00936 0.00163 -0.00772 2.51726 R13 2.05616 0.00195 0.00888 0.00009 0.00898 2.06513 R14 2.05326 -0.00003 0.00813 -0.00588 0.00225 2.05551 R15 2.05291 0.00119 0.00804 -0.00181 0.00622 2.05913 A1 2.11640 0.00101 0.00572 0.00348 0.00920 2.12559 A2 2.10758 0.00197 0.00343 0.01242 0.01585 2.12343 A3 2.05921 -0.00297 -0.00915 -0.01590 -0.02505 2.03416 A4 2.08069 -0.00096 -0.00357 -0.00071 -0.00432 2.07637 A5 2.15904 0.00397 0.01681 0.00989 0.02667 2.18571 A6 2.04346 -0.00301 -0.01325 -0.00920 -0.02249 2.02097 A7 1.96762 -0.00024 0.01482 -0.00663 0.00802 1.97564 A8 1.89276 0.00114 -0.00465 0.02127 0.01643 1.90919 A9 1.90931 0.00026 -0.00034 0.00355 0.00317 1.91248 A10 1.91138 -0.00016 0.00019 0.00038 0.00037 1.91175 A11 1.89739 0.00020 -0.00345 0.00076 -0.00282 1.89457 A12 1.88363 -0.00126 -0.00702 -0.02015 -0.02725 1.85638 A13 1.89739 0.00020 -0.00345 0.00076 -0.00282 1.89457 A14 1.91138 -0.00016 0.00019 0.00038 0.00037 1.91175 A15 1.96762 -0.00024 0.01482 -0.00663 0.00802 1.97564 A16 1.88363 -0.00126 -0.00702 -0.02015 -0.02725 1.85638 A17 1.90931 0.00026 -0.00034 0.00355 0.00317 1.91248 A18 1.89276 0.00114 -0.00465 0.02127 0.01643 1.90919 A19 2.15904 0.00397 0.01681 0.00989 0.02667 2.18571 A20 2.04346 -0.00301 -0.01325 -0.00920 -0.02249 2.02097 A21 2.08069 -0.00096 -0.00357 -0.00071 -0.00432 2.07637 A22 2.11640 0.00101 0.00572 0.00348 0.00920 2.12559 A23 2.10758 0.00197 0.00343 0.01242 0.01585 2.12343 A24 2.05921 -0.00297 -0.00915 -0.01590 -0.02505 2.03416 D1 -0.00688 -0.00023 -0.00179 -0.00420 -0.00594 -0.01282 D2 3.13291 -0.00044 -0.00226 -0.02026 -0.02256 3.11034 D3 3.13345 -0.00011 -0.00212 0.00123 -0.00084 3.13261 D4 -0.00995 -0.00031 -0.00259 -0.01483 -0.01746 -0.02742 D5 2.57556 -0.00066 -0.01104 -0.16368 -0.17476 2.40080 D6 0.45605 -0.00110 -0.01757 -0.17466 -0.19230 0.26375 D7 -1.59430 -0.00039 -0.00611 -0.16462 -0.17072 -1.76502 D8 -0.56781 -0.00086 -0.01150 -0.17942 -0.19089 -0.75870 D9 -2.68732 -0.00129 -0.01803 -0.19039 -0.20843 -2.89575 D10 1.54552 -0.00058 -0.00658 -0.18036 -0.18686 1.35866 D11 -1.02149 0.00031 0.00669 0.00070 0.00732 -1.01417 D12 1.03269 -0.00118 -0.00377 -0.02290 -0.02672 1.00597 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.08742 0.00149 0.01046 0.02359 0.03404 1.12145 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.03269 0.00118 0.00377 0.02290 0.02672 -1.00597 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.08742 -0.00149 -0.01046 -0.02359 -0.03404 -1.12145 D19 1.02149 -0.00031 -0.00669 -0.00070 -0.00732 1.01417 D20 -2.57556 0.00066 0.01104 0.16368 0.17476 -2.40080 D21 0.56781 0.00086 0.01150 0.17942 0.19089 0.75870 D22 1.59430 0.00039 0.00611 0.16462 0.17072 1.76502 D23 -1.54552 0.00058 0.00658 0.18036 0.18686 -1.35866 D24 -0.45605 0.00110 0.01757 0.17466 0.19230 -0.26375 D25 2.68732 0.00129 0.01803 0.19039 0.20843 2.89575 D26 -3.13291 0.00044 0.00226 0.02026 0.02256 -3.11034 D27 0.00995 0.00031 0.00259 0.01483 0.01746 0.02742 D28 0.00688 0.00023 0.00179 0.00420 0.00594 0.01282 D29 -3.13345 0.00011 0.00212 -0.00123 0.00084 -3.13261 Item Value Threshold Converged? Maximum Force 0.005577 0.000450 NO RMS Force 0.001793 0.000300 NO Maximum Displacement 0.289464 0.001800 NO RMS Displacement 0.101411 0.001200 NO Predicted change in Energy=-2.107997D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142193 3.072027 -0.143738 2 6 0 0.386684 1.896442 0.191990 3 1 0 0.455734 3.979950 -0.179919 4 1 0 -1.198024 3.173953 -0.393049 5 1 0 1.452929 1.843103 0.425521 6 6 0 -0.375385 0.599695 0.304115 7 6 0 0.375385 -0.599695 -0.304115 8 1 0 -1.353570 0.707755 -0.185622 9 1 0 -0.581472 0.383028 1.364785 10 1 0 0.581472 -0.383028 -1.364785 11 1 0 1.353570 -0.707755 0.185622 12 6 0 -0.386684 -1.896442 -0.191990 13 6 0 0.142193 -3.072027 0.143738 14 1 0 -1.452929 -1.843103 -0.425521 15 1 0 -0.455734 -3.979950 0.179919 16 1 0 1.198024 -3.173953 0.393049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332075 0.000000 3 H 1.087727 2.117567 0.000000 4 H 1.089644 2.117925 1.852018 0.000000 5 H 2.092540 1.092822 2.434557 3.077137 0.000000 6 C 2.523366 1.508269 3.514423 2.790981 2.214393 7 C 3.711489 2.544985 4.582033 4.089492 2.767803 8 H 2.656872 2.141040 3.739100 2.479789 3.088519 9 H 3.114374 2.145507 4.049661 3.355500 2.674477 10 H 3.735244 2.767214 4.522752 4.094263 2.986686 11 H 4.078301 2.777904 4.786889 4.681149 2.564040 12 C 4.974715 3.889924 5.936480 5.138833 4.213039 13 C 6.157347 4.974715 7.066360 6.410662 5.094697 14 H 5.094697 4.213039 6.132802 5.023633 4.770368 15 H 7.066360 5.936480 8.019991 7.215096 6.132802 16 H 6.410662 5.138833 7.215096 6.830440 5.023633 6 7 8 9 10 6 C 0.000000 7 C 1.540174 0.000000 8 H 1.099257 2.170888 0.000000 9 H 1.102016 2.160219 1.762199 0.000000 10 H 2.160219 1.102016 2.514880 3.064284 0.000000 11 H 2.170888 1.099257 3.077353 2.514880 1.762199 12 C 2.544985 1.508269 2.777904 2.767214 2.145507 13 C 3.711489 2.523366 4.078301 3.735244 3.114374 14 H 2.767803 2.214393 2.564040 2.986686 2.674477 15 H 4.582033 3.514423 4.786889 4.522752 4.049661 16 H 4.089492 2.790981 4.681149 4.094263 3.355500 11 12 13 14 15 11 H 0.000000 12 C 2.141040 0.000000 13 C 2.656872 1.332075 0.000000 14 H 3.088519 1.092822 2.092540 0.000000 15 H 3.739100 2.117567 1.087727 2.434557 0.000000 16 H 2.479789 2.117925 1.089644 3.077137 1.852018 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 -0.142193 3.072027 -0.143738 2 6 0 0.386684 1.896442 0.191990 3 1 0 0.455734 3.979950 -0.179919 4 1 0 -1.198024 3.173953 -0.393049 5 1 0 1.452929 1.843103 0.425521 6 6 0 -0.375385 0.599695 0.304115 7 6 0 0.375385 -0.599695 -0.304115 8 1 0 -1.353570 0.707755 -0.185622 9 1 0 -0.581472 0.383028 1.364785 10 1 0 0.581472 -0.383028 -1.364785 11 1 0 1.353570 -0.707755 0.185622 12 6 0 -0.386684 -1.896442 -0.191990 13 6 0 0.142193 -3.072027 0.143738 14 1 0 -1.452929 -1.843103 -0.425521 15 1 0 -0.455734 -3.979950 0.179919 16 1 0 1.198024 -3.173953 0.393049 --------------------------------------------------------------------- Rotational constants (GHZ): 18.3381873 1.2959193 1.2595171 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.6863955231 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759411. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610328072 A.U. after 12 cycles Convg = 0.1901D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000620833 0.001475374 -0.001408912 2 6 0.000530908 -0.002146969 0.001412408 3 1 -0.000406028 -0.000516220 -0.000339736 4 1 0.000753522 0.000152691 0.000270206 5 1 -0.000762663 0.000177164 0.000812024 6 6 -0.000838169 0.001136962 -0.000146762 7 6 0.000838169 -0.001136962 0.000146762 8 1 0.000069955 0.000052834 0.001142539 9 1 0.000694337 0.000016090 -0.000644754 10 1 -0.000694337 -0.000016090 0.000644754 11 1 -0.000069955 -0.000052834 -0.001142539 12 6 -0.000530908 0.002146969 -0.001412408 13 6 0.000620833 -0.001475374 0.001408912 14 1 0.000762663 -0.000177164 -0.000812024 15 1 0.000406028 0.000516220 0.000339736 16 1 -0.000753522 -0.000152691 -0.000270206 ------------------------------------------------------------------- Cartesian Forces: Max 0.002146969 RMS 0.000869498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001461141 RMS 0.000531528 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 Update second derivatives using D2CorX and points 2 3 DE= -2.43D-03 DEPred=-2.11D-03 R= 1.15D+00 SS= 1.41D+00 RLast= 6.61D-01 DXNew= 8.4853D-01 1.9844D+00 Trust test= 1.15D+00 RLast= 6.61D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.00237 0.00237 0.01249 0.01281 Eigenvalues --- 0.02681 0.02681 0.02681 0.02746 0.03817 Eigenvalues --- 0.03847 0.05270 0.05279 0.09317 0.09393 Eigenvalues --- 0.12853 0.12906 0.15296 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16038 0.20636 0.21942 Eigenvalues --- 0.22000 0.22719 0.27282 0.28519 0.29785 Eigenvalues --- 0.37114 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37284 0.39160 Eigenvalues --- 0.53930 0.54839 RFO step: Lambda=-1.02749656D-03 EMin= 1.53804669D-03 Quartic linear search produced a step of 0.58498. Iteration 1 RMS(Cart)= 0.10813349 RMS(Int)= 0.01670964 Iteration 2 RMS(Cart)= 0.02219333 RMS(Int)= 0.00018631 Iteration 3 RMS(Cart)= 0.00024596 RMS(Int)= 0.00004326 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004326 ClnCor: largest displacement from symmetrization is 5.28D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51726 0.00146 -0.00452 0.00541 0.00089 2.51815 R2 2.05551 -0.00064 0.00132 -0.00216 -0.00084 2.05467 R3 2.05913 -0.00078 0.00364 -0.00414 -0.00050 2.05863 R4 2.06513 -0.00058 0.00525 -0.00426 0.00099 2.06612 R5 2.85021 -0.00105 -0.01545 0.00322 -0.01223 2.83798 R6 2.91051 0.00099 -0.00919 0.01128 0.00209 2.91260 R7 2.07729 -0.00057 0.00625 -0.00447 0.00178 2.07908 R8 2.08251 -0.00075 0.00617 -0.00493 0.00123 2.08374 R9 2.08251 -0.00075 0.00617 -0.00493 0.00123 2.08374 R10 2.07729 -0.00057 0.00625 -0.00447 0.00178 2.07908 R11 2.85021 -0.00105 -0.01545 0.00322 -0.01223 2.83798 R12 2.51726 0.00146 -0.00452 0.00541 0.00089 2.51815 R13 2.06513 -0.00058 0.00525 -0.00426 0.00099 2.06612 R14 2.05551 -0.00064 0.00132 -0.00216 -0.00084 2.05467 R15 2.05913 -0.00078 0.00364 -0.00414 -0.00050 2.05863 A1 2.12559 0.00007 0.00538 -0.00194 0.00343 2.12903 A2 2.12343 0.00018 0.00927 -0.00376 0.00550 2.12893 A3 2.03416 -0.00025 -0.01465 0.00573 -0.00894 2.02522 A4 2.07637 -0.00010 -0.00253 0.00074 -0.00187 2.07450 A5 2.18571 0.00029 0.01560 -0.00541 0.01010 2.19581 A6 2.02097 -0.00019 -0.01315 0.00514 -0.00810 2.01287 A7 1.97564 -0.00047 0.00469 -0.00354 0.00108 1.97672 A8 1.90919 0.00029 0.00961 -0.00214 0.00740 1.91660 A9 1.91248 -0.00008 0.00186 -0.00511 -0.00323 1.90926 A10 1.91175 0.00022 0.00021 0.00394 0.00402 1.91577 A11 1.89457 0.00024 -0.00165 0.00077 -0.00090 1.89366 A12 1.85638 -0.00019 -0.01594 0.00676 -0.00918 1.84720 A13 1.89457 0.00024 -0.00165 0.00077 -0.00090 1.89366 A14 1.91175 0.00022 0.00021 0.00394 0.00402 1.91577 A15 1.97564 -0.00047 0.00469 -0.00354 0.00108 1.97672 A16 1.85638 -0.00019 -0.01594 0.00676 -0.00918 1.84720 A17 1.91248 -0.00008 0.00186 -0.00511 -0.00323 1.90926 A18 1.90919 0.00029 0.00961 -0.00214 0.00740 1.91660 A19 2.18571 0.00029 0.01560 -0.00541 0.01010 2.19581 A20 2.02097 -0.00019 -0.01315 0.00514 -0.00810 2.01287 A21 2.07637 -0.00010 -0.00253 0.00074 -0.00187 2.07450 A22 2.12559 0.00007 0.00538 -0.00194 0.00343 2.12903 A23 2.12343 0.00018 0.00927 -0.00376 0.00550 2.12893 A24 2.03416 -0.00025 -0.01465 0.00573 -0.00894 2.02522 D1 -0.01282 0.00018 -0.00348 0.00444 0.00097 -0.01185 D2 3.11034 0.00040 -0.01320 0.03621 0.02301 3.13335 D3 3.13261 0.00000 -0.00049 -0.00679 -0.00728 3.12533 D4 -0.02742 0.00023 -0.01022 0.02499 0.01476 -0.01265 D5 2.40080 -0.00068 -0.10223 -0.14103 -0.24322 2.15758 D6 0.26375 -0.00085 -0.11249 -0.14210 -0.25465 0.00910 D7 -1.76502 -0.00075 -0.09987 -0.14611 -0.24597 -2.01099 D8 -0.75870 -0.00046 -0.11167 -0.11019 -0.22181 -0.98052 D9 -2.89575 -0.00063 -0.12193 -0.11126 -0.23324 -3.12899 D10 1.35866 -0.00053 -0.10931 -0.11527 -0.22456 1.13410 D11 -1.01417 -0.00024 0.00428 -0.00830 -0.00404 -1.01821 D12 1.00597 -0.00021 -0.01563 0.00233 -0.01331 0.99266 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.12145 -0.00003 0.01991 -0.01063 0.00927 1.13072 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00597 0.00021 0.01563 -0.00233 0.01331 -0.99266 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.12145 0.00003 -0.01991 0.01063 -0.00927 -1.13072 D19 1.01417 0.00024 -0.00428 0.00830 0.00404 1.01821 D20 -2.40080 0.00068 0.10223 0.14103 0.24322 -2.15758 D21 0.75870 0.00046 0.11167 0.11019 0.22181 0.98052 D22 1.76502 0.00075 0.09987 0.14611 0.24597 2.01099 D23 -1.35866 0.00053 0.10931 0.11527 0.22456 -1.13410 D24 -0.26375 0.00085 0.11249 0.14210 0.25465 -0.00910 D25 2.89575 0.00063 0.12193 0.11126 0.23324 3.12899 D26 -3.11034 -0.00040 0.01320 -0.03621 -0.02301 -3.13335 D27 0.02742 -0.00023 0.01022 -0.02499 -0.01476 0.01265 D28 0.01282 -0.00018 0.00348 -0.00444 -0.00097 0.01185 D29 -3.13261 0.00000 0.00049 0.00679 0.00728 -3.12533 Item Value Threshold Converged? Maximum Force 0.001461 0.000450 NO RMS Force 0.000532 0.000300 NO Maximum Displacement 0.357089 0.001800 NO RMS Displacement 0.129039 0.001200 NO Predicted change in Energy=-1.389114D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126117 3.025320 -0.184692 2 6 0 0.380694 1.882115 0.275645 3 1 0 0.459247 3.940787 -0.222799 4 1 0 -1.150289 3.097109 -0.548926 5 1 0 1.420054 1.864196 0.614485 6 6 0 -0.350447 0.574161 0.376049 7 6 0 0.350447 -0.574161 -0.376049 8 1 0 -1.378156 0.691701 0.001294 9 1 0 -0.447698 0.289575 1.436911 10 1 0 0.447698 -0.289575 -1.436911 11 1 0 1.378156 -0.691701 -0.001294 12 6 0 -0.380694 -1.882115 -0.275645 13 6 0 0.126117 -3.025320 0.184692 14 1 0 -1.420054 -1.864196 -0.614485 15 1 0 -0.459247 -3.940787 0.222799 16 1 0 1.150289 -3.097109 0.548926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332548 0.000000 3 H 1.087283 2.119610 0.000000 4 H 1.089379 2.121329 1.846282 0.000000 5 H 2.092256 1.093344 2.436478 3.079003 0.000000 6 C 2.524467 1.501796 3.514028 2.803674 2.203569 7 C 3.635931 2.541439 4.518858 3.969927 2.840915 8 H 2.654802 2.141474 3.739362 2.478034 3.095275 9 H 3.196453 2.137979 4.111999 3.509904 2.577656 10 H 3.589686 2.766510 4.401155 3.848598 3.129286 11 H 4.014065 2.774194 4.727939 4.587812 2.629363 12 C 4.914876 3.879828 5.883408 5.045754 4.250867 13 C 6.067150 4.914876 6.985963 6.296947 5.076058 14 H 5.076058 4.250867 6.114166 4.969067 4.845357 15 H 6.985963 5.883408 7.947415 7.113725 6.114166 16 H 6.296947 5.045754 7.113725 6.698229 4.969067 6 7 8 9 10 6 C 0.000000 7 C 1.541281 0.000000 8 H 1.100201 2.175515 0.000000 9 H 1.102667 2.160995 1.757400 0.000000 10 H 2.160995 1.102667 2.522911 3.065290 0.000000 11 H 2.175515 1.100201 3.084002 2.522911 1.757400 12 C 2.541439 1.501796 2.774194 2.766510 2.137979 13 C 3.635931 2.524467 4.014065 3.589686 3.196453 14 H 2.840915 2.203569 2.629363 3.129286 2.577656 15 H 4.518858 3.514028 4.727939 4.401155 4.111999 16 H 3.969927 2.803674 4.587812 3.848598 3.509904 11 12 13 14 15 11 H 0.000000 12 C 2.141474 0.000000 13 C 2.654802 1.332548 0.000000 14 H 3.095275 1.093344 2.092256 0.000000 15 H 3.739362 2.119610 1.087283 2.436478 0.000000 16 H 2.478034 2.121329 1.089379 3.079003 1.846282 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 -0.126117 3.025320 -0.184692 2 6 0 0.380694 1.882115 0.275645 3 1 0 0.459247 3.940787 -0.222799 4 1 0 -1.150289 3.097109 -0.548926 5 1 0 1.420054 1.864196 0.614485 6 6 0 -0.350447 0.574161 0.376049 7 6 0 0.350447 -0.574161 -0.376049 8 1 0 -1.378156 0.691701 0.001294 9 1 0 -0.447698 0.289575 1.436911 10 1 0 0.447698 -0.289575 -1.436911 11 1 0 1.378156 -0.691701 -0.001294 12 6 0 -0.380694 -1.882115 -0.275645 13 6 0 0.126117 -3.025320 0.184692 14 1 0 -1.420054 -1.864196 -0.614485 15 1 0 -0.459247 -3.940787 0.222799 16 1 0 1.150289 -3.097109 0.548926 --------------------------------------------------------------------- Rotational constants (GHZ): 16.9436427 1.3203637 1.2962697 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2606062188 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611524894 A.U. after 11 cycles Convg = 0.6892D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001068282 0.001252812 -0.001583383 2 6 0.002804780 -0.000049143 0.000505905 3 1 0.000335144 -0.000513129 0.000101735 4 1 0.000206050 -0.000564875 0.000779044 5 1 -0.000848691 0.000431645 0.000221696 6 6 -0.004919876 0.000207866 0.002531702 7 6 0.004919876 -0.000207866 -0.002531702 8 1 0.001206307 0.000089638 -0.000233471 9 1 0.000996779 -0.000132609 -0.001256436 10 1 -0.000996779 0.000132609 0.001256436 11 1 -0.001206307 -0.000089638 0.000233471 12 6 -0.002804780 0.000049143 -0.000505905 13 6 0.001068282 -0.001252812 0.001583383 14 1 0.000848691 -0.000431645 -0.000221696 15 1 -0.000335144 0.000513129 -0.000101735 16 1 -0.000206050 0.000564875 -0.000779044 ------------------------------------------------------------------- Cartesian Forces: Max 0.004919876 RMS 0.001449405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001647141 RMS 0.000613303 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 3 4 DE= -1.20D-03 DEPred=-1.39D-03 R= 8.62D-01 SS= 1.41D+00 RLast= 8.25D-01 DXNew= 1.4270D+00 2.4747D+00 Trust test= 8.62D-01 RLast= 8.25D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00207 0.00237 0.00237 0.01252 0.01285 Eigenvalues --- 0.02681 0.02681 0.02709 0.02720 0.03802 Eigenvalues --- 0.03815 0.05267 0.05398 0.09345 0.09487 Eigenvalues --- 0.12874 0.12962 0.15675 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16047 0.21040 0.21922 Eigenvalues --- 0.22000 0.22722 0.27456 0.28519 0.29795 Eigenvalues --- 0.37156 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37267 0.38785 Eigenvalues --- 0.53930 0.54496 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.50760323D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20223 -0.20223 Iteration 1 RMS(Cart)= 0.04247996 RMS(Int)= 0.00064707 Iteration 2 RMS(Cart)= 0.00088225 RMS(Int)= 0.00001347 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00001347 ClnCor: largest displacement from symmetrization is 7.68D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51815 0.00059 0.00018 0.00080 0.00098 2.51913 R2 2.05467 -0.00026 -0.00017 -0.00050 -0.00067 2.05399 R3 2.05863 -0.00049 -0.00010 -0.00117 -0.00128 2.05735 R4 2.06612 -0.00075 0.00020 -0.00215 -0.00195 2.06417 R5 2.83798 0.00118 -0.00247 0.00607 0.00359 2.84158 R6 2.91260 0.00165 0.00042 0.00601 0.00644 2.91904 R7 2.07908 -0.00104 0.00036 -0.00315 -0.00279 2.07629 R8 2.08374 -0.00126 0.00025 -0.00376 -0.00351 2.08023 R9 2.08374 -0.00126 0.00025 -0.00376 -0.00351 2.08023 R10 2.07908 -0.00104 0.00036 -0.00315 -0.00279 2.07629 R11 2.83798 0.00118 -0.00247 0.00607 0.00359 2.84158 R12 2.51815 0.00059 0.00018 0.00080 0.00098 2.51913 R13 2.06612 -0.00075 0.00020 -0.00215 -0.00195 2.06417 R14 2.05467 -0.00026 -0.00017 -0.00050 -0.00067 2.05399 R15 2.05863 -0.00049 -0.00010 -0.00117 -0.00128 2.05735 A1 2.12903 -0.00029 0.00069 -0.00230 -0.00164 2.12738 A2 2.12893 -0.00055 0.00111 -0.00442 -0.00334 2.12559 A3 2.02522 0.00084 -0.00181 0.00678 0.00494 2.03016 A4 2.07450 0.00031 -0.00038 0.00122 0.00083 2.07533 A5 2.19581 -0.00122 0.00204 -0.00718 -0.00515 2.19066 A6 2.01287 0.00091 -0.00164 0.00597 0.00432 2.01719 A7 1.97672 -0.00082 0.00022 -0.00652 -0.00632 1.97039 A8 1.91660 0.00015 0.00150 -0.00151 -0.00004 1.91656 A9 1.90926 0.00045 -0.00065 0.00373 0.00306 1.91231 A10 1.91577 0.00011 0.00081 -0.00197 -0.00117 1.91460 A11 1.89366 -0.00021 -0.00018 -0.00349 -0.00367 1.88999 A12 1.84720 0.00039 -0.00186 0.01099 0.00913 1.85633 A13 1.89366 -0.00021 -0.00018 -0.00349 -0.00367 1.88999 A14 1.91577 0.00011 0.00081 -0.00197 -0.00117 1.91460 A15 1.97672 -0.00082 0.00022 -0.00652 -0.00632 1.97039 A16 1.84720 0.00039 -0.00186 0.01099 0.00913 1.85633 A17 1.90926 0.00045 -0.00065 0.00373 0.00306 1.91231 A18 1.91660 0.00015 0.00150 -0.00151 -0.00004 1.91656 A19 2.19581 -0.00122 0.00204 -0.00718 -0.00515 2.19066 A20 2.01287 0.00091 -0.00164 0.00597 0.00432 2.01719 A21 2.07450 0.00031 -0.00038 0.00122 0.00083 2.07533 A22 2.12903 -0.00029 0.00069 -0.00230 -0.00164 2.12738 A23 2.12893 -0.00055 0.00111 -0.00442 -0.00334 2.12559 A24 2.02522 0.00084 -0.00181 0.00678 0.00494 2.03016 D1 -0.01185 0.00011 0.00020 0.00428 0.00448 -0.00738 D2 3.13335 0.00012 0.00465 -0.00045 0.00420 3.13755 D3 3.12533 0.00045 -0.00147 0.02138 0.01991 -3.13795 D4 -0.01265 0.00046 0.00299 0.01665 0.01964 0.00698 D5 2.15758 -0.00010 -0.04919 -0.03109 -0.08026 2.07731 D6 0.00910 0.00022 -0.05150 -0.02277 -0.07426 -0.06516 D7 -2.01099 -0.00060 -0.04974 -0.03726 -0.08701 -2.09800 D8 -0.98052 -0.00010 -0.04486 -0.03567 -0.08052 -1.06104 D9 -3.12899 0.00023 -0.04717 -0.02735 -0.07452 3.07968 D10 1.13410 -0.00059 -0.04541 -0.04184 -0.08727 1.04684 D11 -1.01821 -0.00011 -0.00082 -0.00203 -0.00284 -1.02105 D12 0.99266 0.00030 -0.00269 0.00806 0.00537 0.99803 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.13072 -0.00042 0.00187 -0.01009 -0.00820 1.12252 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.99266 -0.00030 0.00269 -0.00806 -0.00537 -0.99803 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.13072 0.00042 -0.00187 0.01009 0.00820 -1.12252 D19 1.01821 0.00011 0.00082 0.00203 0.00284 1.02105 D20 -2.15758 0.00010 0.04919 0.03109 0.08026 -2.07731 D21 0.98052 0.00010 0.04486 0.03567 0.08052 1.06104 D22 2.01099 0.00060 0.04974 0.03726 0.08701 2.09800 D23 -1.13410 0.00059 0.04541 0.04184 0.08727 -1.04684 D24 -0.00910 -0.00022 0.05150 0.02277 0.07426 0.06516 D25 3.12899 -0.00023 0.04717 0.02735 0.07452 -3.07968 D26 -3.13335 -0.00012 -0.00465 0.00045 -0.00420 -3.13755 D27 0.01265 -0.00046 -0.00299 -0.01665 -0.01964 -0.00698 D28 0.01185 -0.00011 -0.00020 -0.00428 -0.00448 0.00738 D29 -3.12533 -0.00045 0.00147 -0.02138 -0.01991 3.13795 Item Value Threshold Converged? Maximum Force 0.001647 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.122693 0.001800 NO RMS Displacement 0.042569 0.001200 NO Predicted change in Energy=-1.581164D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117772 3.004510 -0.202007 2 6 0 0.384037 1.876898 0.301728 3 1 0 0.461145 3.923615 -0.240876 4 1 0 -1.134337 3.057644 -0.588077 5 1 0 1.408975 1.877504 0.679411 6 6 0 -0.343264 0.564470 0.400073 7 6 0 0.343264 -0.564470 -0.400073 8 1 0 -1.379188 0.686022 0.054698 9 1 0 -0.402392 0.253836 1.454487 10 1 0 0.402392 -0.253836 -1.454487 11 1 0 1.379188 -0.686022 -0.054698 12 6 0 -0.384037 -1.876898 -0.301728 13 6 0 0.117772 -3.004510 0.202007 14 1 0 -1.408975 -1.877504 -0.679411 15 1 0 -0.461145 -3.923615 0.240876 16 1 0 1.134337 -3.057644 0.588077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333067 0.000000 3 H 1.086926 2.118824 0.000000 4 H 1.088705 2.119285 1.848247 0.000000 5 H 2.092366 1.092312 2.435545 3.076961 0.000000 6 C 2.523320 1.503698 3.513082 2.796096 2.207358 7 C 3.604081 2.540564 4.492454 3.916421 2.874763 8 H 2.651878 2.142001 3.735799 2.469352 3.095763 9 H 3.223537 2.140480 4.133670 3.545299 2.553055 10 H 3.529320 2.761278 4.350564 3.752080 3.179520 11 H 3.985300 2.772350 4.703852 4.540632 2.666734 12 C 4.889682 3.878799 5.862081 4.999465 4.274701 13 C 6.027192 4.889682 6.950753 6.240330 5.072395 14 H 5.072395 4.274701 6.110863 4.943628 4.887467 15 H 6.950753 5.862081 7.915916 7.062459 6.110863 16 H 6.240330 4.999465 7.062459 6.627742 4.943628 6 7 8 9 10 6 C 0.000000 7 C 1.544687 0.000000 8 H 1.098725 2.176554 0.000000 9 H 1.100808 2.159865 1.760774 0.000000 10 H 2.159865 1.100808 2.516942 3.060643 0.000000 11 H 2.176554 1.098725 3.082711 2.516942 1.760774 12 C 2.540564 1.503698 2.772350 2.761278 2.140480 13 C 3.604081 2.523320 3.985300 3.529320 3.223537 14 H 2.874763 2.207358 2.666734 3.179520 2.553055 15 H 4.492454 3.513082 4.703852 4.350564 4.133670 16 H 3.916421 2.796096 4.540632 3.752080 3.545299 11 12 13 14 15 11 H 0.000000 12 C 2.142001 0.000000 13 C 2.651878 1.333067 0.000000 14 H 3.095763 1.092312 2.092366 0.000000 15 H 3.735799 2.118824 1.086926 2.435545 0.000000 16 H 2.469352 2.119285 1.088705 3.076961 1.848247 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 -0.117772 3.004510 -0.202007 2 6 0 0.384037 1.876898 0.301728 3 1 0 0.461145 3.923615 -0.240876 4 1 0 -1.134337 3.057644 -0.588077 5 1 0 1.408975 1.877504 0.679411 6 6 0 -0.343264 0.564470 0.400073 7 6 0 0.343264 -0.564470 -0.400073 8 1 0 -1.379188 0.686022 0.054698 9 1 0 -0.402392 0.253836 1.454487 10 1 0 0.402392 -0.253836 -1.454487 11 1 0 1.379188 -0.686022 -0.054698 12 6 0 -0.384037 -1.876898 -0.301728 13 6 0 0.117772 -3.004510 0.202007 14 1 0 -1.408975 -1.877504 -0.679411 15 1 0 -0.461145 -3.923615 0.240876 16 1 0 1.134337 -3.057644 0.588077 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3854840 1.3320377 1.3114211 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4521251299 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (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) (AU) (AG) (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) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611696825 A.U. after 10 cycles Convg = 0.6445D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000554283 0.000569575 -0.000132519 2 6 0.000777493 -0.000066447 0.000656692 3 1 0.000196540 -0.000166495 -0.000142473 4 1 0.000062752 -0.000258089 0.000024206 5 1 -0.000129908 -0.000010406 -0.000288137 6 6 -0.001834978 0.000562330 0.001358569 7 6 0.001834978 -0.000562330 -0.001358569 8 1 0.000471208 0.000043606 -0.000233479 9 1 0.000262503 0.000009837 -0.000531596 10 1 -0.000262503 -0.000009837 0.000531596 11 1 -0.000471208 -0.000043606 0.000233479 12 6 -0.000777493 0.000066447 -0.000656692 13 6 0.000554283 -0.000569575 0.000132519 14 1 0.000129908 0.000010406 0.000288137 15 1 -0.000196540 0.000166495 0.000142473 16 1 -0.000062752 0.000258089 -0.000024206 ------------------------------------------------------------------- Cartesian Forces: Max 0.001834978 RMS 0.000581172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001205019 RMS 0.000267590 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 4 5 DE= -1.72D-04 DEPred=-1.58D-04 R= 1.09D+00 SS= 1.41D+00 RLast= 2.84D-01 DXNew= 2.4000D+00 8.5270D-01 Trust test= 1.09D+00 RLast= 2.84D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00229 0.00237 0.00237 0.01250 0.01334 Eigenvalues --- 0.02633 0.02681 0.02682 0.02917 0.03823 Eigenvalues --- 0.03874 0.05006 0.05294 0.09262 0.09275 Eigenvalues --- 0.12822 0.12837 0.14899 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16035 0.20112 0.21935 Eigenvalues --- 0.22000 0.22368 0.27497 0.28519 0.28822 Eigenvalues --- 0.36815 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37277 0.38472 Eigenvalues --- 0.53930 0.54341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.38195828D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17061 -0.23471 0.06410 Iteration 1 RMS(Cart)= 0.00647278 RMS(Int)= 0.00003549 Iteration 2 RMS(Cart)= 0.00005565 RMS(Int)= 0.00001210 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001210 ClnCor: largest displacement from symmetrization is 1.82D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51913 0.00033 0.00011 0.00072 0.00083 2.51997 R2 2.05399 -0.00003 -0.00006 -0.00018 -0.00024 2.05376 R3 2.05735 -0.00008 -0.00019 -0.00022 -0.00041 2.05695 R4 2.06417 -0.00022 -0.00040 -0.00058 -0.00098 2.06319 R5 2.84158 0.00022 0.00140 0.00029 0.00169 2.84327 R6 2.91904 0.00121 0.00096 0.00419 0.00515 2.92419 R7 2.07629 -0.00037 -0.00059 -0.00099 -0.00158 2.07471 R8 2.08023 -0.00053 -0.00068 -0.00147 -0.00215 2.07808 R9 2.08023 -0.00053 -0.00068 -0.00147 -0.00215 2.07808 R10 2.07629 -0.00037 -0.00059 -0.00099 -0.00158 2.07471 R11 2.84158 0.00022 0.00140 0.00029 0.00169 2.84327 R12 2.51913 0.00033 0.00011 0.00072 0.00083 2.51997 R13 2.06417 -0.00022 -0.00040 -0.00058 -0.00098 2.06319 R14 2.05399 -0.00003 -0.00006 -0.00018 -0.00024 2.05376 R15 2.05735 -0.00008 -0.00019 -0.00022 -0.00041 2.05695 A1 2.12738 -0.00006 -0.00050 -0.00022 -0.00074 2.12664 A2 2.12559 -0.00022 -0.00092 -0.00110 -0.00204 2.12356 A3 2.03016 0.00029 0.00142 0.00143 0.00283 2.03299 A4 2.07533 0.00022 0.00026 0.00097 0.00120 2.07653 A5 2.19066 -0.00053 -0.00153 -0.00226 -0.00382 2.18685 A6 2.01719 0.00031 0.00126 0.00124 0.00246 2.01965 A7 1.97039 -0.00032 -0.00115 -0.00229 -0.00345 1.96694 A8 1.91656 0.00003 -0.00048 -0.00058 -0.00108 1.91548 A9 1.91231 0.00020 0.00073 0.00160 0.00233 1.91464 A10 1.91460 0.00003 -0.00046 -0.00093 -0.00139 1.91320 A11 1.88999 -0.00006 -0.00057 -0.00045 -0.00101 1.88898 A12 1.85633 0.00015 0.00215 0.00298 0.00512 1.86145 A13 1.88999 -0.00006 -0.00057 -0.00045 -0.00101 1.88898 A14 1.91460 0.00003 -0.00046 -0.00093 -0.00139 1.91320 A15 1.97039 -0.00032 -0.00115 -0.00229 -0.00345 1.96694 A16 1.85633 0.00015 0.00215 0.00298 0.00512 1.86145 A17 1.91231 0.00020 0.00073 0.00160 0.00233 1.91464 A18 1.91656 0.00003 -0.00048 -0.00058 -0.00108 1.91548 A19 2.19066 -0.00053 -0.00153 -0.00226 -0.00382 2.18685 A20 2.01719 0.00031 0.00126 0.00124 0.00246 2.01965 A21 2.07533 0.00022 0.00026 0.00097 0.00120 2.07653 A22 2.12738 -0.00006 -0.00050 -0.00022 -0.00074 2.12664 A23 2.12559 -0.00022 -0.00092 -0.00110 -0.00204 2.12356 A24 2.03016 0.00029 0.00142 0.00143 0.00283 2.03299 D1 -0.00738 0.00011 0.00070 -0.00073 -0.00003 -0.00740 D2 3.13755 0.00030 -0.00076 0.01751 0.01675 -3.12888 D3 -3.13795 -0.00016 0.00386 -0.01325 -0.00939 3.13585 D4 0.00698 0.00004 0.00240 0.00498 0.00739 0.01437 D5 2.07731 -0.00008 0.00190 -0.01133 -0.00943 2.06788 D6 -0.06516 0.00009 0.00365 -0.00810 -0.00445 -0.06961 D7 -2.09800 -0.00023 0.00092 -0.01230 -0.01138 -2.10938 D8 -1.06104 0.00011 0.00048 0.00637 0.00686 -1.05418 D9 3.07968 0.00028 0.00224 0.00960 0.01184 3.09152 D10 1.04684 -0.00004 -0.00049 0.00540 0.00491 1.05174 D11 -1.02105 0.00000 -0.00022 0.00023 0.00001 -1.02104 D12 0.99803 0.00017 0.00177 0.00303 0.00480 1.00283 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.12252 -0.00016 -0.00199 -0.00280 -0.00479 1.11773 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.99803 -0.00017 -0.00177 -0.00303 -0.00480 -1.00283 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.12252 0.00016 0.00199 0.00280 0.00479 -1.11773 D19 1.02105 0.00000 0.00022 -0.00023 -0.00001 1.02104 D20 -2.07731 0.00008 -0.00190 0.01133 0.00943 -2.06788 D21 1.06104 -0.00011 -0.00048 -0.00637 -0.00686 1.05418 D22 2.09800 0.00023 -0.00092 0.01230 0.01138 2.10938 D23 -1.04684 0.00004 0.00049 -0.00540 -0.00491 -1.05174 D24 0.06516 -0.00009 -0.00365 0.00810 0.00445 0.06961 D25 -3.07968 -0.00028 -0.00224 -0.00960 -0.01184 -3.09152 D26 -3.13755 -0.00030 0.00076 -0.01751 -0.01675 3.12888 D27 -0.00698 -0.00004 -0.00240 -0.00498 -0.00739 -0.01437 D28 0.00738 -0.00011 -0.00070 0.00073 0.00003 0.00740 D29 3.13795 0.00016 -0.00386 0.01325 0.00939 -3.13585 Item Value Threshold Converged? Maximum Force 0.001205 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.018122 0.001800 NO RMS Displacement 0.006506 0.001200 NO Predicted change in Energy=-2.624512D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118488 3.000771 -0.200033 2 6 0 0.383537 1.875537 0.309931 3 1 0 0.463541 3.917196 -0.250466 4 1 0 -1.134841 3.049384 -0.586652 5 1 0 1.410518 1.874853 0.680508 6 6 0 -0.345249 0.562571 0.403657 7 6 0 0.345249 -0.562571 -0.403657 8 1 0 -1.378662 0.686120 0.054145 9 1 0 -0.403922 0.245371 1.454950 10 1 0 0.403922 -0.245371 -1.454950 11 1 0 1.378662 -0.686120 -0.054145 12 6 0 -0.383537 -1.875537 -0.309931 13 6 0 0.118488 -3.000771 0.200033 14 1 0 -1.410518 -1.874853 -0.680508 15 1 0 -0.463541 -3.917196 0.250466 16 1 0 1.134841 -3.049384 0.586652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333508 0.000000 3 H 1.086801 2.118683 0.000000 4 H 1.088490 2.118313 1.849580 0.000000 5 H 2.093060 1.091795 2.436112 3.076372 0.000000 6 C 2.522039 1.504591 3.512197 2.790772 2.209400 7 C 3.599156 2.540678 4.483946 3.907732 2.872499 8 H 2.647689 2.141375 3.731803 2.460709 3.095955 9 H 3.226867 2.142103 4.140440 3.544696 2.558743 10 H 3.519257 2.759252 4.333740 3.738601 3.173132 11 H 3.981947 2.772167 4.697500 4.533789 2.664454 12 C 4.884743 3.878556 5.854643 4.989577 4.273761 13 C 6.019528 4.884743 6.941202 6.228489 5.066746 14 H 5.066746 4.273761 6.102858 4.932841 4.885786 15 H 6.941202 5.854643 7.904943 7.048734 6.102858 16 H 6.228489 4.989577 7.048734 6.612342 4.932841 6 7 8 9 10 6 C 0.000000 7 C 1.547413 0.000000 8 H 1.097891 2.177310 0.000000 9 H 1.099671 2.160659 1.762564 0.000000 10 H 2.160659 1.099671 2.514488 3.059569 0.000000 11 H 2.177310 1.097891 3.081817 2.514488 1.762564 12 C 2.540678 1.504591 2.772167 2.759252 2.142103 13 C 3.599156 2.522039 3.981947 3.519257 3.226867 14 H 2.872499 2.209400 2.664454 3.173132 2.558743 15 H 4.483946 3.512197 4.697500 4.333740 4.140440 16 H 3.907732 2.790772 4.533789 3.738601 3.544696 11 12 13 14 15 11 H 0.000000 12 C 2.141375 0.000000 13 C 2.647689 1.333508 0.000000 14 H 3.095955 1.091795 2.093060 0.000000 15 H 3.731803 2.118683 1.086801 2.436112 0.000000 16 H 2.460709 2.118313 1.088490 3.076372 1.849580 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 -0.118488 3.000771 -0.200033 2 6 0 0.383537 1.875537 0.309931 3 1 0 0.463541 3.917196 -0.250466 4 1 0 -1.134841 3.049384 -0.586652 5 1 0 1.410518 1.874853 0.680508 6 6 0 -0.345249 0.562571 0.403657 7 6 0 0.345249 -0.562571 -0.403657 8 1 0 -1.378662 0.686120 0.054145 9 1 0 -0.403922 0.245371 1.454950 10 1 0 0.403922 -0.245371 -1.454950 11 1 0 1.378662 -0.686120 -0.054145 12 6 0 -0.383537 -1.875537 -0.309931 13 6 0 0.118488 -3.000771 0.200033 14 1 0 -1.410518 -1.874853 -0.680508 15 1 0 -0.463541 -3.917196 0.250466 16 1 0 1.134841 -3.049384 0.586652 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2698377 1.3347779 1.3144189 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4855379768 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759383. SCF Done: E(RB3LYP) = -234.611717591 A.U. after 8 cycles Convg = 0.5798D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096948 -0.000083936 -0.000093240 2 6 0.000005220 -0.000257575 -0.000562660 3 1 -0.000049306 0.000082107 0.000110265 4 1 -0.000049904 0.000028876 0.000069913 5 1 -0.000016180 0.000010747 0.000176704 6 6 -0.000121706 0.000420570 0.000422236 7 6 0.000121706 -0.000420570 -0.000422236 8 1 -0.000033023 0.000019929 -0.000016647 9 1 -0.000045170 -0.000133078 0.000019498 10 1 0.000045170 0.000133078 -0.000019498 11 1 0.000033023 -0.000019929 0.000016647 12 6 -0.000005220 0.000257575 0.000562660 13 6 -0.000096948 0.000083936 0.000093240 14 1 0.000016180 -0.000010747 -0.000176704 15 1 0.000049306 -0.000082107 -0.000110265 16 1 0.000049904 -0.000028876 -0.000069913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562660 RMS 0.000189419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000228067 RMS 0.000086297 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 4 5 6 DE= -2.08D-05 DEPred=-2.62D-05 R= 7.91D-01 SS= 1.41D+00 RLast= 4.53D-02 DXNew= 2.4000D+00 1.3590D-01 Trust test= 7.91D-01 RLast= 4.53D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00239 0.01250 0.01587 Eigenvalues --- 0.02637 0.02681 0.02681 0.03235 0.03686 Eigenvalues --- 0.03908 0.04774 0.05308 0.08962 0.09217 Eigenvalues --- 0.12527 0.12793 0.14847 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16030 0.19630 0.21943 Eigenvalues --- 0.22000 0.22188 0.27743 0.28162 0.28519 Eigenvalues --- 0.36814 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37275 0.38585 Eigenvalues --- 0.53930 0.54288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.85172496D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72936 0.37637 -0.15422 0.04849 Iteration 1 RMS(Cart)= 0.00260046 RMS(Int)= 0.00000565 Iteration 2 RMS(Cart)= 0.00000711 RMS(Int)= 0.00000389 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000389 ClnCor: largest displacement from symmetrization is 2.51D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51997 -0.00001 -0.00017 0.00021 0.00005 2.52001 R2 2.05376 0.00004 0.00003 0.00006 0.00009 2.05385 R3 2.05695 0.00002 0.00000 0.00005 0.00005 2.05699 R4 2.06319 0.00004 0.00001 0.00005 0.00006 2.06326 R5 2.84327 -0.00018 0.00052 -0.00093 -0.00041 2.84285 R6 2.92419 0.00023 -0.00082 0.00170 0.00088 2.92507 R7 2.07471 0.00004 0.00005 0.00000 0.00005 2.07476 R8 2.07808 0.00006 0.00015 -0.00008 0.00007 2.07815 R9 2.07808 0.00006 0.00015 -0.00008 0.00007 2.07815 R10 2.07471 0.00004 0.00005 0.00000 0.00005 2.07476 R11 2.84327 -0.00018 0.00052 -0.00093 -0.00041 2.84285 R12 2.51997 -0.00001 -0.00017 0.00021 0.00005 2.52001 R13 2.06319 0.00004 0.00001 0.00005 0.00006 2.06326 R14 2.05376 0.00004 0.00003 0.00006 0.00009 2.05385 R15 2.05695 0.00002 0.00000 0.00005 0.00005 2.05699 A1 2.12664 0.00004 -0.00014 0.00030 0.00016 2.12680 A2 2.12356 -0.00001 -0.00007 -0.00008 -0.00015 2.12340 A3 2.03299 -0.00002 0.00019 -0.00021 -0.00002 2.03297 A4 2.07653 0.00002 -0.00015 0.00033 0.00020 2.07673 A5 2.18685 0.00004 0.00000 0.00000 0.00001 2.18686 A6 2.01965 -0.00005 0.00018 -0.00031 -0.00012 2.01953 A7 1.96694 -0.00019 0.00021 -0.00086 -0.00065 1.96629 A8 1.91548 0.00002 -0.00007 -0.00023 -0.00030 1.91517 A9 1.91464 0.00017 -0.00015 0.00120 0.00104 1.91569 A10 1.91320 0.00007 0.00006 -0.00006 0.00000 1.91320 A11 1.88898 -0.00003 -0.00007 -0.00011 -0.00018 1.88880 A12 1.86145 -0.00003 0.00002 0.00012 0.00014 1.86160 A13 1.88898 -0.00003 -0.00007 -0.00011 -0.00018 1.88880 A14 1.91320 0.00007 0.00006 -0.00006 0.00000 1.91320 A15 1.96694 -0.00019 0.00021 -0.00086 -0.00065 1.96629 A16 1.86145 -0.00003 0.00002 0.00012 0.00014 1.86160 A17 1.91464 0.00017 -0.00015 0.00120 0.00104 1.91569 A18 1.91548 0.00002 -0.00007 -0.00023 -0.00030 1.91517 A19 2.18685 0.00004 0.00000 0.00000 0.00001 2.18686 A20 2.01965 -0.00005 0.00018 -0.00031 -0.00012 2.01953 A21 2.07653 0.00002 -0.00015 0.00033 0.00020 2.07673 A22 2.12664 0.00004 -0.00014 0.00030 0.00016 2.12680 A23 2.12356 -0.00001 -0.00007 -0.00008 -0.00015 2.12340 A24 2.03299 -0.00002 0.00019 -0.00021 -0.00002 2.03297 D1 -0.00740 -0.00005 0.00043 0.00044 0.00087 -0.00653 D2 -3.12888 -0.00020 -0.00520 -0.00076 -0.00596 -3.13485 D3 3.13585 0.00015 0.00500 -0.00038 0.00462 3.14047 D4 0.01437 0.00000 -0.00064 -0.00158 -0.00222 0.01215 D5 2.06788 0.00009 0.00586 0.00016 0.00602 2.07390 D6 -0.06961 0.00011 0.00570 0.00099 0.00669 -0.06291 D7 -2.10938 0.00003 0.00581 0.00028 0.00609 -2.10329 D8 -1.05418 -0.00006 0.00039 -0.00101 -0.00062 -1.05480 D9 3.09152 -0.00004 0.00023 -0.00017 0.00006 3.09157 D10 1.05174 -0.00011 0.00033 -0.00089 -0.00055 1.05119 D11 -1.02104 0.00006 -0.00011 0.00088 0.00077 -1.02026 D12 1.00283 0.00005 -0.00009 0.00093 0.00084 1.00367 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11773 0.00001 -0.00002 -0.00005 -0.00007 1.11766 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00283 -0.00005 0.00009 -0.00093 -0.00084 -1.00367 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11773 -0.00001 0.00002 0.00005 0.00007 -1.11766 D19 1.02104 -0.00006 0.00011 -0.00088 -0.00077 1.02026 D20 -2.06788 -0.00009 -0.00586 -0.00016 -0.00602 -2.07390 D21 1.05418 0.00006 -0.00039 0.00101 0.00062 1.05480 D22 2.10938 -0.00003 -0.00581 -0.00028 -0.00609 2.10329 D23 -1.05174 0.00011 -0.00033 0.00089 0.00055 -1.05119 D24 0.06961 -0.00011 -0.00570 -0.00099 -0.00669 0.06291 D25 -3.09152 0.00004 -0.00023 0.00017 -0.00006 -3.09157 D26 3.12888 0.00020 0.00520 0.00076 0.00596 3.13485 D27 -0.01437 0.00000 0.00064 0.00158 0.00222 -0.01215 D28 0.00740 0.00005 -0.00043 -0.00044 -0.00087 0.00653 D29 -3.13585 -0.00015 -0.00500 0.00038 -0.00462 -3.14047 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.006702 0.001800 NO RMS Displacement 0.002599 0.001200 NO Predicted change in Energy=-4.314291D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118477 3.001794 -0.200461 2 6 0 0.384435 1.875519 0.306385 3 1 0 0.462560 3.919062 -0.247959 4 1 0 -1.135891 3.051301 -0.584233 5 1 0 1.410982 1.874753 0.678260 6 6 0 -0.345484 0.563603 0.402461 7 6 0 0.345484 -0.563603 -0.402461 8 1 0 -1.378311 0.687479 0.051258 9 1 0 -0.405789 0.247826 1.454131 10 1 0 0.405789 -0.247826 -1.454131 11 1 0 1.378311 -0.687479 -0.051258 12 6 0 -0.384435 -1.875519 -0.306385 13 6 0 0.118477 -3.001794 0.200461 14 1 0 -1.410982 -1.874753 -0.678260 15 1 0 -0.462560 -3.919062 0.247959 16 1 0 1.135891 -3.051301 0.584233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333532 0.000000 3 H 1.086849 2.118837 0.000000 4 H 1.088514 2.118267 1.849631 0.000000 5 H 2.093231 1.091829 2.436511 3.076478 0.000000 6 C 2.521868 1.504372 3.512134 2.790510 2.209152 7 C 3.601128 2.540334 4.486855 3.910888 2.872077 8 H 2.646998 2.140982 3.731148 2.459730 3.095627 9 H 3.225611 2.142700 4.138734 3.542238 2.559205 10 H 3.522297 2.758345 4.338321 3.744027 3.172199 11 H 3.984140 2.772122 4.700800 4.536932 2.664263 12 C 4.885708 3.877749 5.856449 4.991537 4.272890 13 C 6.021624 4.885708 6.943899 6.231304 5.067502 14 H 5.067502 4.272890 6.104394 4.934626 4.884918 15 H 6.943899 5.856449 7.908096 7.052084 6.104394 16 H 6.231304 4.991537 7.052084 6.615743 4.934626 6 7 8 9 10 6 C 0.000000 7 C 1.547880 0.000000 8 H 1.097916 2.177737 0.000000 9 H 1.099710 2.160963 1.762710 0.000000 10 H 2.160963 1.099710 2.514757 3.059791 0.000000 11 H 2.177737 1.097916 3.082205 2.514757 1.762710 12 C 2.540334 1.504372 2.772122 2.758345 2.142700 13 C 3.601128 2.521868 3.984140 3.522297 3.225611 14 H 2.872077 2.209152 2.664263 3.172199 2.559205 15 H 4.486855 3.512134 4.700800 4.338321 4.138734 16 H 3.910888 2.790510 4.536932 3.744027 3.542238 11 12 13 14 15 11 H 0.000000 12 C 2.140982 0.000000 13 C 2.646998 1.333532 0.000000 14 H 3.095627 1.091829 2.093231 0.000000 15 H 3.731148 2.118837 1.086849 2.436511 0.000000 16 H 2.459730 2.118267 1.088514 3.076478 1.849631 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 -0.118477 3.001794 -0.200461 2 6 0 0.384435 1.875519 0.306385 3 1 0 0.462560 3.919062 -0.247959 4 1 0 -1.135891 3.051301 -0.584233 5 1 0 1.410982 1.874753 0.678260 6 6 0 -0.345484 0.563603 0.402461 7 6 0 0.345484 -0.563603 -0.402461 8 1 0 -1.378311 0.687479 0.051258 9 1 0 -0.405789 0.247826 1.454131 10 1 0 0.405789 -0.247826 -1.454131 11 1 0 1.378311 -0.687479 -0.051258 12 6 0 -0.384435 -1.875519 -0.306385 13 6 0 0.118477 -3.001794 0.200461 14 1 0 -1.410982 -1.874753 -0.678260 15 1 0 -0.462560 -3.919062 0.247959 16 1 0 1.135891 -3.051301 0.584233 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3021455 1.3342018 1.3136193 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4741043482 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759383. SCF Done: E(RB3LYP) = -234.611721511 A.U. after 8 cycles Convg = 0.2536D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064315 -0.000048669 0.000029248 2 6 -0.000102454 -0.000019115 -0.000026705 3 1 -0.000014268 0.000011053 -0.000009095 4 1 -0.000005931 0.000011747 -0.000005227 5 1 0.000024680 -0.000004887 0.000007953 6 6 0.000036205 0.000201278 0.000018082 7 6 -0.000036205 -0.000201278 -0.000018082 8 1 -0.000027129 -0.000027877 -0.000001111 9 1 0.000006686 -0.000032951 0.000003285 10 1 -0.000006686 0.000032951 -0.000003285 11 1 0.000027129 0.000027877 0.000001111 12 6 0.000102454 0.000019115 0.000026705 13 6 -0.000064315 0.000048669 -0.000029248 14 1 -0.000024680 0.000004887 -0.000007953 15 1 0.000014268 -0.000011053 0.000009095 16 1 0.000005931 -0.000011747 0.000005227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201278 RMS 0.000052061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000085957 RMS 0.000022439 Search for a local minimum. Step number 7 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 4 5 6 7 DE= -3.92D-06 DEPred=-4.31D-06 R= 9.09D-01 SS= 1.41D+00 RLast= 1.92D-02 DXNew= 2.4000D+00 5.7694D-02 Trust test= 9.09D-01 RLast= 1.92D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00232 0.00237 0.00237 0.01250 0.01669 Eigenvalues --- 0.02659 0.02681 0.02681 0.03432 0.03912 Eigenvalues --- 0.03982 0.04889 0.05310 0.08661 0.09210 Eigenvalues --- 0.12788 0.12803 0.15044 0.15961 0.15999 Eigenvalues --- 0.16000 0.16000 0.16011 0.20094 0.21915 Eigenvalues --- 0.21942 0.22000 0.26807 0.28185 0.28519 Eigenvalues --- 0.36851 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37275 0.38530 Eigenvalues --- 0.53930 0.54427 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.92912337D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07366 -0.05864 -0.02480 0.02035 -0.01057 Iteration 1 RMS(Cart)= 0.00078565 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000061 ClnCor: largest displacement from symmetrization is 1.91D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52001 -0.00004 0.00002 -0.00011 -0.00009 2.51992 R2 2.05385 0.00000 0.00000 0.00001 0.00001 2.05385 R3 2.05699 0.00001 0.00000 0.00002 0.00003 2.05702 R4 2.06326 0.00003 0.00002 0.00006 0.00008 2.06334 R5 2.84285 -0.00006 -0.00017 -0.00013 -0.00030 2.84256 R6 2.92507 0.00009 0.00010 0.00029 0.00039 2.92546 R7 2.07476 0.00002 0.00003 0.00005 0.00007 2.07483 R8 2.07815 0.00001 0.00002 0.00001 0.00003 2.07818 R9 2.07815 0.00001 0.00002 0.00001 0.00003 2.07818 R10 2.07476 0.00002 0.00003 0.00005 0.00007 2.07483 R11 2.84285 -0.00006 -0.00017 -0.00013 -0.00030 2.84256 R12 2.52001 -0.00004 0.00002 -0.00011 -0.00009 2.51992 R13 2.06326 0.00003 0.00002 0.00006 0.00008 2.06334 R14 2.05385 0.00000 0.00000 0.00001 0.00001 2.05385 R15 2.05699 0.00001 0.00000 0.00002 0.00003 2.05702 A1 2.12680 0.00002 0.00005 0.00009 0.00015 2.12695 A2 2.12340 0.00000 0.00005 -0.00003 0.00002 2.12343 A3 2.03297 -0.00002 -0.00010 -0.00007 -0.00017 2.03280 A4 2.07673 -0.00001 0.00000 -0.00007 -0.00006 2.07667 A5 2.18686 0.00004 0.00010 0.00012 0.00022 2.18708 A6 2.01953 -0.00002 -0.00010 -0.00006 -0.00016 2.01937 A7 1.96629 0.00001 -0.00003 0.00003 0.00001 1.96629 A8 1.91517 0.00002 0.00004 0.00034 0.00038 1.91555 A9 1.91569 0.00001 0.00005 0.00010 0.00015 1.91584 A10 1.91320 -0.00002 0.00003 -0.00015 -0.00011 1.91309 A11 1.88880 -0.00003 0.00000 -0.00040 -0.00040 1.88840 A12 1.86160 0.00000 -0.00010 0.00007 -0.00003 1.86157 A13 1.88880 -0.00003 0.00000 -0.00040 -0.00040 1.88840 A14 1.91320 -0.00002 0.00003 -0.00015 -0.00011 1.91309 A15 1.96629 0.00001 -0.00003 0.00003 0.00001 1.96629 A16 1.86160 0.00000 -0.00010 0.00007 -0.00003 1.86157 A17 1.91569 0.00001 0.00005 0.00010 0.00015 1.91584 A18 1.91517 0.00002 0.00004 0.00034 0.00038 1.91555 A19 2.18686 0.00004 0.00010 0.00012 0.00022 2.18708 A20 2.01953 -0.00002 -0.00010 -0.00006 -0.00016 2.01937 A21 2.07673 -0.00001 0.00000 -0.00007 -0.00006 2.07667 A22 2.12680 0.00002 0.00005 0.00009 0.00015 2.12695 A23 2.12340 0.00000 0.00005 -0.00003 0.00002 2.12343 A24 2.03297 -0.00002 -0.00010 -0.00007 -0.00017 2.03280 D1 -0.00653 0.00000 0.00003 -0.00010 -0.00007 -0.00660 D2 -3.13485 0.00000 0.00001 0.00007 0.00009 -3.13476 D3 3.14047 0.00000 -0.00007 0.00016 0.00009 3.14055 D4 0.01215 0.00000 -0.00009 0.00034 0.00025 0.01240 D5 2.07390 0.00000 -0.00148 0.00013 -0.00135 2.07255 D6 -0.06291 0.00000 -0.00154 0.00006 -0.00148 -0.06439 D7 -2.10329 -0.00002 -0.00147 -0.00028 -0.00176 -2.10505 D8 -1.05480 0.00001 -0.00150 0.00030 -0.00120 -1.05600 D9 3.09157 0.00001 -0.00155 0.00023 -0.00133 3.09024 D10 1.05119 -0.00001 -0.00149 -0.00011 -0.00160 1.04959 D11 -1.02026 0.00000 0.00004 -0.00013 -0.00009 -1.02035 D12 1.00367 -0.00002 -0.00006 -0.00035 -0.00041 1.00326 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11766 0.00002 0.00010 0.00022 0.00032 1.11798 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00367 0.00002 0.00006 0.00035 0.00041 -1.00326 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11766 -0.00002 -0.00010 -0.00022 -0.00032 -1.11798 D19 1.02026 0.00000 -0.00004 0.00013 0.00009 1.02035 D20 -2.07390 0.00000 0.00148 -0.00013 0.00135 -2.07255 D21 1.05480 -0.00001 0.00150 -0.00030 0.00120 1.05600 D22 2.10329 0.00002 0.00147 0.00028 0.00176 2.10505 D23 -1.05119 0.00001 0.00149 0.00011 0.00160 -1.04959 D24 0.06291 0.00000 0.00154 -0.00006 0.00148 0.06439 D25 -3.09157 -0.00001 0.00155 -0.00023 0.00133 -3.09024 D26 3.13485 0.00000 -0.00001 -0.00007 -0.00009 3.13476 D27 -0.01215 0.00000 0.00009 -0.00034 -0.00025 -0.01240 D28 0.00653 0.00000 -0.00003 0.00010 0.00007 0.00660 D29 -3.14047 0.00000 0.00007 -0.00016 -0.00009 -3.14055 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002096 0.001800 NO RMS Displacement 0.000786 0.001200 YES Predicted change in Energy=-1.149491D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118285 3.001501 -0.200746 2 6 0 0.384240 1.875422 0.306792 3 1 0 0.462684 3.918817 -0.248225 4 1 0 -1.135497 3.050971 -0.585095 5 1 0 1.410605 1.874801 0.679291 6 6 0 -0.345399 0.563527 0.402842 7 6 0 0.345399 -0.563527 -0.402842 8 1 0 -1.378559 0.687013 0.052367 9 1 0 -0.404873 0.247099 1.454382 10 1 0 0.404873 -0.247099 -1.454382 11 1 0 1.378559 -0.687013 -0.052367 12 6 0 -0.384240 -1.875422 -0.306792 13 6 0 0.118285 -3.001501 0.200746 14 1 0 -1.410605 -1.874801 -0.679291 15 1 0 -0.462684 -3.918817 0.248225 16 1 0 1.135497 -3.050971 0.585095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333484 0.000000 3 H 1.086852 2.118882 0.000000 4 H 1.088528 2.118249 1.849547 0.000000 5 H 2.093185 1.091871 2.436563 3.076473 0.000000 6 C 2.521828 1.504216 3.512102 2.790637 2.208939 7 C 3.600732 2.540386 4.486543 3.910353 2.872476 8 H 2.647492 2.141147 3.731634 2.460434 3.095693 9 H 3.226191 2.142684 4.139207 3.543300 2.558542 10 H 3.521179 2.758125 4.337398 3.742415 3.172777 11 H 3.983427 2.771955 4.700091 4.536166 2.664440 12 C 4.885320 3.877612 5.856101 4.991110 4.272938 13 C 6.021063 4.885320 6.943414 6.230725 5.067289 14 H 5.067289 4.272938 6.104182 4.934348 4.885129 15 H 6.943414 5.856101 7.907672 7.051599 6.104182 16 H 6.230725 4.991110 7.051599 6.615168 4.934348 6 7 8 9 10 6 C 0.000000 7 C 1.548088 0.000000 8 H 1.097954 2.177865 0.000000 9 H 1.099727 2.160857 1.762735 0.000000 10 H 2.160857 1.099727 2.514654 3.059547 0.000000 11 H 2.177865 1.097954 3.082307 2.514654 1.762735 12 C 2.540386 1.504216 2.771955 2.758125 2.142684 13 C 3.600732 2.521828 3.983427 3.521179 3.226191 14 H 2.872476 2.208939 2.664440 3.172777 2.558542 15 H 4.486543 3.512102 4.700091 4.337398 4.139207 16 H 3.910353 2.790637 4.536166 3.742415 3.543300 11 12 13 14 15 11 H 0.000000 12 C 2.141147 0.000000 13 C 2.647492 1.333484 0.000000 14 H 3.095693 1.091871 2.093185 0.000000 15 H 3.731634 2.118882 1.086852 2.436563 0.000000 16 H 2.460434 2.118249 1.088528 3.076473 1.849547 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 -0.118285 3.001501 -0.200746 2 6 0 0.384240 1.875422 0.306792 3 1 0 0.462684 3.918817 -0.248225 4 1 0 -1.135497 3.050971 -0.585095 5 1 0 1.410605 1.874801 0.679291 6 6 0 -0.345399 0.563527 0.402842 7 6 0 0.345399 -0.563527 -0.402842 8 1 0 -1.378559 0.687013 0.052367 9 1 0 -0.404873 0.247099 1.454382 10 1 0 0.404873 -0.247099 -1.454382 11 1 0 1.378559 -0.687013 -0.052367 12 6 0 -0.384240 -1.875422 -0.306792 13 6 0 0.118285 -3.001501 0.200746 14 1 0 -1.410605 -1.874801 -0.679291 15 1 0 -0.462684 -3.918817 0.248225 16 1 0 1.135497 -3.050971 0.585095 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2954603 1.3343576 1.3138510 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4784818541 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759383. SCF Done: E(RB3LYP) = -234.611721643 A.U. after 7 cycles Convg = 0.2065D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004444 0.000007426 0.000005788 2 6 -0.000004666 -0.000012684 0.000001264 3 1 -0.000001303 -0.000000005 -0.000004268 4 1 -0.000002111 0.000002029 -0.000003917 5 1 0.000004696 -0.000000692 -0.000005089 6 6 -0.000001134 0.000036362 0.000027884 7 6 0.000001134 -0.000036362 -0.000027884 8 1 0.000003340 -0.000009552 -0.000002748 9 1 -0.000002894 0.000000004 0.000002246 10 1 0.000002894 -0.000000004 -0.000002246 11 1 -0.000003340 0.000009552 0.000002748 12 6 0.000004666 0.000012684 -0.000001264 13 6 -0.000004444 -0.000007426 -0.000005788 14 1 -0.000004696 0.000000692 0.000005089 15 1 0.000001303 0.000000005 0.000004268 16 1 0.000002111 -0.000002029 0.000003917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036362 RMS 0.000010427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000030989 RMS 0.000005211 Search for a local minimum. Step number 8 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 4 5 6 7 8 DE= -1.32D-07 DEPred=-1.15D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 5.26D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00239 0.01250 0.01668 Eigenvalues --- 0.02659 0.02681 0.02681 0.03505 0.03912 Eigenvalues --- 0.04033 0.04902 0.05311 0.07540 0.09209 Eigenvalues --- 0.12788 0.12822 0.14899 0.15920 0.15999 Eigenvalues --- 0.16000 0.16000 0.16014 0.19972 0.21358 Eigenvalues --- 0.21942 0.22000 0.25358 0.28364 0.28519 Eigenvalues --- 0.36794 0.37212 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37257 0.37315 0.38466 Eigenvalues --- 0.53930 0.54978 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.80272704D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11664 -0.09120 -0.01365 -0.01785 0.00605 Iteration 1 RMS(Cart)= 0.00019641 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 9.23D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51992 0.00001 -0.00001 0.00002 0.00001 2.51993 R2 2.05385 0.00000 0.00000 -0.00001 0.00000 2.05385 R3 2.05702 0.00000 0.00001 0.00000 0.00001 2.05703 R4 2.06334 0.00000 0.00001 0.00000 0.00001 2.06335 R5 2.84256 0.00000 -0.00005 0.00002 -0.00003 2.84253 R6 2.92546 0.00003 0.00009 0.00005 0.00014 2.92561 R7 2.07483 0.00000 0.00001 -0.00001 -0.00001 2.07483 R8 2.07818 0.00000 0.00000 0.00001 0.00001 2.07819 R9 2.07818 0.00000 0.00000 0.00001 0.00001 2.07819 R10 2.07483 0.00000 0.00001 -0.00001 -0.00001 2.07483 R11 2.84256 0.00000 -0.00005 0.00002 -0.00003 2.84253 R12 2.51992 0.00001 -0.00001 0.00002 0.00001 2.51993 R13 2.06334 0.00000 0.00001 0.00000 0.00001 2.06335 R14 2.05385 0.00000 0.00000 -0.00001 0.00000 2.05385 R15 2.05702 0.00000 0.00001 0.00000 0.00001 2.05703 A1 2.12695 0.00000 0.00002 0.00000 0.00002 2.12697 A2 2.12343 0.00000 0.00000 0.00001 0.00001 2.12344 A3 2.03280 0.00000 -0.00002 -0.00001 -0.00003 2.03277 A4 2.07667 0.00000 0.00001 -0.00003 -0.00002 2.07665 A5 2.18708 0.00001 0.00001 0.00003 0.00004 2.18711 A6 2.01937 0.00000 -0.00002 0.00000 -0.00002 2.01935 A7 1.96629 0.00000 -0.00002 0.00001 -0.00001 1.96628 A8 1.91555 0.00001 0.00002 0.00004 0.00007 1.91562 A9 1.91584 0.00000 0.00005 0.00001 0.00006 1.91589 A10 1.91309 -0.00001 -0.00002 -0.00010 -0.00012 1.91297 A11 1.88840 0.00000 -0.00004 0.00005 0.00001 1.88841 A12 1.86157 0.00000 0.00001 -0.00002 -0.00001 1.86156 A13 1.88840 0.00000 -0.00004 0.00005 0.00001 1.88841 A14 1.91309 -0.00001 -0.00002 -0.00010 -0.00012 1.91297 A15 1.96629 0.00000 -0.00002 0.00001 -0.00001 1.96628 A16 1.86157 0.00000 0.00001 -0.00002 -0.00001 1.86156 A17 1.91584 0.00000 0.00005 0.00001 0.00006 1.91589 A18 1.91555 0.00001 0.00002 0.00004 0.00007 1.91562 A19 2.18708 0.00001 0.00001 0.00003 0.00004 2.18711 A20 2.01937 0.00000 -0.00002 0.00000 -0.00002 2.01935 A21 2.07667 0.00000 0.00001 -0.00003 -0.00002 2.07665 A22 2.12695 0.00000 0.00002 0.00000 0.00002 2.12697 A23 2.12343 0.00000 0.00000 0.00001 0.00001 2.12344 A24 2.03280 0.00000 -0.00002 -0.00001 -0.00003 2.03277 D1 -0.00660 0.00000 -0.00001 0.00002 0.00001 -0.00659 D2 -3.13476 0.00000 0.00003 0.00000 0.00004 -3.13472 D3 3.14055 0.00000 -0.00010 0.00002 -0.00008 3.14047 D4 0.01240 0.00000 -0.00006 0.00000 -0.00006 0.01234 D5 2.07255 0.00000 0.00037 -0.00006 0.00031 2.07286 D6 -0.06439 0.00000 0.00039 0.00003 0.00042 -0.06397 D7 -2.10505 0.00000 0.00034 0.00002 0.00036 -2.10469 D8 -1.05600 0.00000 0.00041 -0.00008 0.00034 -1.05566 D9 3.09024 0.00001 0.00044 0.00001 0.00045 3.09069 D10 1.04959 0.00000 0.00039 0.00000 0.00039 1.04998 D11 -1.02035 0.00000 0.00003 0.00005 0.00007 -1.02028 D12 1.00326 0.00000 0.00000 0.00001 0.00001 1.00327 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11798 0.00000 0.00003 0.00004 0.00007 1.11805 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00326 0.00000 0.00000 -0.00001 -0.00001 -1.00327 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11798 0.00000 -0.00003 -0.00004 -0.00007 -1.11805 D19 1.02035 0.00000 -0.00003 -0.00005 -0.00007 1.02028 D20 -2.07255 0.00000 -0.00037 0.00006 -0.00031 -2.07286 D21 1.05600 0.00000 -0.00041 0.00008 -0.00034 1.05566 D22 2.10505 0.00000 -0.00034 -0.00002 -0.00036 2.10469 D23 -1.04959 0.00000 -0.00039 0.00000 -0.00039 -1.04998 D24 0.06439 0.00000 -0.00039 -0.00003 -0.00042 0.06397 D25 -3.09024 -0.00001 -0.00044 -0.00001 -0.00045 -3.09069 D26 3.13476 0.00000 -0.00003 0.00000 -0.00004 3.13472 D27 -0.01240 0.00000 0.00006 0.00000 0.00006 -0.01234 D28 0.00660 0.00000 0.00001 -0.00002 -0.00001 0.00659 D29 -3.14055 0.00000 0.00010 -0.00002 0.00008 -3.14047 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000550 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-8.380519D-09 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) 1.0869 -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) 1.5481 -DE/DX = 0.0 ! ! R7 R(6,8) 1.098 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0997 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0997 -DE/DX = 0.0 ! ! R10 R(7,11) 1.098 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3335 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0869 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8651 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6635 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.4707 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.9843 -DE/DX = 0.0 ! ! A5 A(1,2,6) 125.3102 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.7014 -DE/DX = 0.0 ! ! A7 A(2,6,7) 112.6604 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.753 -DE/DX = 0.0 ! ! A9 A(2,6,9) 109.7693 -DE/DX = 0.0 ! ! A10 A(7,6,8) 109.6118 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.1972 -DE/DX = 0.0 ! ! A12 A(8,6,9) 106.66 -DE/DX = 0.0 ! ! A13 A(6,7,10) 108.1972 -DE/DX = 0.0 ! ! A14 A(6,7,11) 109.6118 -DE/DX = 0.0 ! ! A15 A(6,7,12) 112.6604 -DE/DX = 0.0 ! ! A16 A(10,7,11) 106.66 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.7693 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.753 -DE/DX = 0.0 ! ! A19 A(7,12,13) 125.3102 -DE/DX = 0.0 ! ! A20 A(7,12,14) 115.7014 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9843 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8651 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.6635 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4707 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -0.3784 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -179.6084 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 179.9405 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 0.7104 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 118.7483 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -3.6895 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) -120.6104 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) -60.5042 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) 177.058 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) 60.1371 -DE/DX = 0.0 ! ! D11 D(2,6,7,10) -58.4618 -DE/DX = 0.0 ! ! D12 D(2,6,7,11) 57.4828 -DE/DX = 0.0 ! ! D13 D(2,6,7,12) 180.0 -DE/DX = 0.0 ! ! D14 D(8,6,7,10) 64.0554 -DE/DX = 0.0 ! ! D15 D(8,6,7,11) 180.0 -DE/DX = 0.0 ! ! D16 D(8,6,7,12) -57.4828 -DE/DX = 0.0 ! ! D17 D(9,6,7,10) 180.0 -DE/DX = 0.0 ! ! D18 D(9,6,7,11) -64.0554 -DE/DX = 0.0 ! ! D19 D(9,6,7,12) 58.4618 -DE/DX = 0.0 ! ! D20 D(6,7,12,13) -118.7483 -DE/DX = 0.0 ! ! D21 D(6,7,12,14) 60.5042 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) 120.6104 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) -60.1371 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) 3.6895 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) -177.058 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) 179.6084 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) -0.7104 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.3784 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9405 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118285 3.001501 -0.200746 2 6 0 0.384240 1.875422 0.306792 3 1 0 0.462684 3.918817 -0.248225 4 1 0 -1.135497 3.050971 -0.585095 5 1 0 1.410605 1.874801 0.679291 6 6 0 -0.345399 0.563527 0.402842 7 6 0 0.345399 -0.563527 -0.402842 8 1 0 -1.378559 0.687013 0.052367 9 1 0 -0.404873 0.247099 1.454382 10 1 0 0.404873 -0.247099 -1.454382 11 1 0 1.378559 -0.687013 -0.052367 12 6 0 -0.384240 -1.875422 -0.306792 13 6 0 0.118285 -3.001501 0.200746 14 1 0 -1.410605 -1.874801 -0.679291 15 1 0 -0.462684 -3.918817 0.248225 16 1 0 1.135497 -3.050971 0.585095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333484 0.000000 3 H 1.086852 2.118882 0.000000 4 H 1.088528 2.118249 1.849547 0.000000 5 H 2.093185 1.091871 2.436563 3.076473 0.000000 6 C 2.521828 1.504216 3.512102 2.790637 2.208939 7 C 3.600732 2.540386 4.486543 3.910353 2.872476 8 H 2.647492 2.141147 3.731634 2.460434 3.095693 9 H 3.226191 2.142684 4.139207 3.543300 2.558542 10 H 3.521179 2.758125 4.337398 3.742415 3.172777 11 H 3.983427 2.771955 4.700091 4.536166 2.664440 12 C 4.885320 3.877612 5.856101 4.991110 4.272938 13 C 6.021063 4.885320 6.943414 6.230725 5.067289 14 H 5.067289 4.272938 6.104182 4.934348 4.885129 15 H 6.943414 5.856101 7.907672 7.051599 6.104182 16 H 6.230725 4.991110 7.051599 6.615168 4.934348 6 7 8 9 10 6 C 0.000000 7 C 1.548088 0.000000 8 H 1.097954 2.177865 0.000000 9 H 1.099727 2.160857 1.762735 0.000000 10 H 2.160857 1.099727 2.514654 3.059547 0.000000 11 H 2.177865 1.097954 3.082307 2.514654 1.762735 12 C 2.540386 1.504216 2.771955 2.758125 2.142684 13 C 3.600732 2.521828 3.983427 3.521179 3.226191 14 H 2.872476 2.208939 2.664440 3.172777 2.558542 15 H 4.486543 3.512102 4.700091 4.337398 4.139207 16 H 3.910353 2.790637 4.536166 3.742415 3.543300 11 12 13 14 15 11 H 0.000000 12 C 2.141147 0.000000 13 C 2.647492 1.333484 0.000000 14 H 3.095693 1.091871 2.093185 0.000000 15 H 3.731634 2.118882 1.086852 2.436563 0.000000 16 H 2.460434 2.118249 1.088528 3.076473 1.849547 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 -0.118285 3.001501 -0.200746 2 6 0 0.384240 1.875422 0.306792 3 1 0 0.462684 3.918817 -0.248225 4 1 0 -1.135497 3.050971 -0.585095 5 1 0 1.410605 1.874801 0.679291 6 6 0 -0.345399 0.563527 0.402842 7 6 0 0.345399 -0.563527 -0.402842 8 1 0 -1.378559 0.687013 0.052367 9 1 0 -0.404873 0.247099 1.454382 10 1 0 0.404873 -0.247099 -1.454382 11 1 0 1.378559 -0.687013 -0.052367 12 6 0 -0.384240 -1.875422 -0.306792 13 6 0 0.118285 -3.001501 0.200746 14 1 0 -1.410605 -1.874801 -0.679291 15 1 0 -0.462684 -3.918817 0.248225 16 1 0 1.135497 -3.050971 0.585095 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2954603 1.3343576 1.3138510 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18736 -10.18722 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80864 -0.76793 -0.70915 -0.63051 Alpha occ. eigenvalues -- -0.55585 -0.54726 -0.47481 -0.45812 -0.43917 Alpha occ. eigenvalues -- -0.40109 -0.39953 -0.38018 -0.35057 -0.33832 Alpha occ. eigenvalues -- -0.32899 -0.25908 -0.24666 Alpha virt. eigenvalues -- 0.02001 0.02736 0.10999 0.11366 0.12807 Alpha virt. eigenvalues -- 0.14706 0.15079 0.15791 0.18785 0.18827 Alpha virt. eigenvalues -- 0.19137 0.20596 0.24365 0.29684 0.31246 Alpha virt. eigenvalues -- 0.37526 0.37739 0.48793 0.51651 0.53037 Alpha virt. eigenvalues -- 0.53186 0.54837 0.58054 0.60552 0.60769 Alpha virt. eigenvalues -- 0.65089 0.66980 0.67847 0.68783 0.70381 Alpha virt. eigenvalues -- 0.74659 0.76277 0.79380 0.83501 0.84894 Alpha virt. eigenvalues -- 0.86697 0.87546 0.90050 0.90135 0.93155 Alpha virt. eigenvalues -- 0.93338 0.95932 0.96572 0.99390 1.10447 Alpha virt. eigenvalues -- 1.17493 1.18888 1.30450 1.30919 1.33657 Alpha virt. eigenvalues -- 1.37831 1.47350 1.48777 1.60960 1.62202 Alpha virt. eigenvalues -- 1.67706 1.71134 1.75451 1.85537 1.90215 Alpha virt. eigenvalues -- 1.91171 1.94121 1.98914 1.99915 2.01714 Alpha virt. eigenvalues -- 2.08914 2.13617 2.20157 2.23340 2.25388 Alpha virt. eigenvalues -- 2.34878 2.35737 2.41847 2.46341 2.51968 Alpha virt. eigenvalues -- 2.59860 2.61682 2.78496 2.78801 2.85134 Alpha virt. eigenvalues -- 2.93656 4.10563 4.12824 4.18616 4.32124 Alpha virt. eigenvalues -- 4.39374 4.51487 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007102 0.685007 0.365369 0.368710 -0.047485 -0.032336 2 C 0.685007 4.770257 -0.024681 -0.035252 0.367098 0.388376 3 H 0.365369 -0.024681 0.568448 -0.043783 -0.008206 0.004904 4 H 0.368710 -0.035252 -0.043783 0.574892 0.006120 -0.012404 5 H -0.047485 0.367098 -0.008206 0.006120 0.610199 -0.056938 6 C -0.032336 0.388376 0.004904 -0.012404 -0.056938 5.054586 7 C -0.001571 -0.041023 -0.000103 0.000190 -0.002122 0.351881 8 H -0.006760 -0.037924 0.000054 0.007081 0.005401 0.367805 9 H 0.000795 -0.032420 -0.000207 0.000154 -0.001939 0.363133 10 H 0.001638 0.000502 -0.000050 0.000065 -0.000168 -0.043995 11 H 0.000083 -0.002068 0.000005 0.000019 0.004053 -0.038450 12 C -0.000046 0.003956 0.000002 -0.000007 0.000031 -0.041023 13 C -0.000001 -0.000046 0.000000 0.000000 0.000000 -0.001571 14 H 0.000000 0.000031 0.000000 0.000000 0.000006 -0.002122 15 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.000103 16 H 0.000000 -0.000007 0.000000 0.000000 0.000000 0.000190 7 8 9 10 11 12 1 C -0.001571 -0.006760 0.000795 0.001638 0.000083 -0.000046 2 C -0.041023 -0.037924 -0.032420 0.000502 -0.002068 0.003956 3 H -0.000103 0.000054 -0.000207 -0.000050 0.000005 0.000002 4 H 0.000190 0.007081 0.000154 0.000065 0.000019 -0.000007 5 H -0.002122 0.005401 -0.001939 -0.000168 0.004053 0.000031 6 C 0.351881 0.367805 0.363133 -0.043995 -0.038450 -0.041023 7 C 5.054586 -0.038450 -0.043995 0.363133 0.367805 0.388376 8 H -0.038450 0.597647 -0.035482 -0.004588 0.005347 -0.002068 9 H -0.043995 -0.035482 0.596210 0.006297 -0.004588 0.000502 10 H 0.363133 -0.004588 0.006297 0.596210 -0.035482 -0.032420 11 H 0.367805 0.005347 -0.004588 -0.035482 0.597647 -0.037924 12 C 0.388376 -0.002068 0.000502 -0.032420 -0.037924 4.770257 13 C -0.032336 0.000083 0.001638 0.000795 -0.006760 0.685007 14 H -0.056938 0.004053 -0.000168 -0.001939 0.005401 0.367098 15 H 0.004904 0.000005 -0.000050 -0.000207 0.000054 -0.024681 16 H -0.012404 0.000019 0.000065 0.000154 0.007081 -0.035252 13 14 15 16 1 C -0.000001 0.000000 0.000000 0.000000 2 C -0.000046 0.000031 0.000002 -0.000007 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000006 0.000000 0.000000 6 C -0.001571 -0.002122 -0.000103 0.000190 7 C -0.032336 -0.056938 0.004904 -0.012404 8 H 0.000083 0.004053 0.000005 0.000019 9 H 0.001638 -0.000168 -0.000050 0.000065 10 H 0.000795 -0.001939 -0.000207 0.000154 11 H -0.006760 0.005401 0.000054 0.007081 12 C 0.685007 0.367098 -0.024681 -0.035252 13 C 5.007102 -0.047485 0.365369 0.368710 14 H -0.047485 0.610199 -0.008206 0.006120 15 H 0.365369 -0.008206 0.568448 -0.043783 16 H 0.368710 0.006120 -0.043783 0.574892 Mulliken atomic charges: 1 1 C -0.340505 2 C -0.041807 3 H 0.138249 4 H 0.134215 5 H 0.123951 6 C -0.301934 7 C -0.301934 8 H 0.137776 9 H 0.150055 10 H 0.150055 11 H 0.137776 12 C -0.041807 13 C -0.340505 14 H 0.123951 15 H 0.138249 16 H 0.134215 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.068041 2 C 0.082144 6 C -0.014102 7 C -0.014102 12 C 0.082144 13 C -0.068041 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.5114 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= -36.4759 YY= -38.3889 ZZ= -39.8542 XY= 0.4699 XZ= 1.7096 YZ= -1.0514 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7637 YY= -0.1492 ZZ= -1.6145 XY= 0.4699 XZ= 1.7096 YZ= -1.0514 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= -101.5235 YYYY= -1039.3126 ZZZZ= -85.4419 XXXY= -5.2871 XXXZ= 0.2680 YYYX= 11.4286 YYYZ= -24.1689 ZZZX= -3.5655 ZZZY= -0.3773 XXYY= -189.5750 XXZZ= -32.0456 YYZZ= -213.2774 XXYZ= -0.6819 YYXZ= 8.2628 ZZXY= -2.1308 N-N= 2.114784818541D+02 E-N=-9.649233790460D+02 KE= 2.322230786953D+02 Symmetry AG KE= 1.176807816511D+02 Symmetry AU KE= 1.145422970442D+02 1|1|UNPC-CHWS-LAP71|FOpt|RB3LYP|6-31G(d)|C6H10|RL1210|09-Mar-2013|0||# opt b3lyp/6-31g(d) geom=connectivity||hopt2b||0,1|C,-0.118285127,3.00 15011038,-0.2007463761|C,0.3842397631,1.8754217427,0.3067916765|H,0.46 26838201,3.9188172359,-0.2482245569|H,-1.1354974548,3.0509707363,-0.58 50953413|H,1.4106050741,1.8748011366,0.6792905228|C,-0.3453985032,0.56 35268364,0.4028421283|C,0.3453985032,-0.5635268364,-0.4028421283|H,-1. 3785594454,0.6870127028,0.0523666058|H,-0.4048729049,0.2470994504,1.45 43817102|H,0.4048729049,-0.2470994504,-1.4543817102|H,1.3785594454,-0. 6870127028,-0.0523666058|C,-0.3842397631,-1.8754217427,-0.3067916765|C ,0.118285127,-3.0015011038,0.2007463761|H,-1.4106050741,-1.8748011366, -0.6792905228|H,-0.4626838201,-3.9188172359,0.2482245569|H,1.135497454 8,-3.0509707363,0.5850953413||Version=EM64W-G09RevC.01|State=1-AG|HF=- 234.6117216|RMSD=2.065e-009|RMSF=1.043e-005|Dipole=0.,0.,0.|Quadrupole =1.3112979,-0.1109253,-1.2003725,0.3493889,1.2710107,-0.7817208|PG=CI [X(C6H10)]||@ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 2 minutes 28.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 09 22:43:15 2013.