Entering Link 1 = C:\G09W\l1.exe PID= 892. 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 22-Oct-2012 ****************************************** %mem=250MB %chk=H:\Thirdyearlabs\ComputationalPhysical\Cope\Antiplanarparallel.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 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; ---------------------- Anti, planar, parallel ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.87792 3.80246 -1.43286 H -0.05615 4.47347 -1.29377 C -2.2638 4.15314 -0.86018 H -2.3476 3.76539 0.13357 H -3.0242 3.72134 -1.47681 C -2.43465 5.68334 -0.83025 H -2.35085 6.07108 -1.824 H -1.67425 6.11513 -0.21362 C -3.82053 6.03402 -0.25757 H -4.28347 5.38637 0.45737 C -0.69915 2.644 -2.113 H 0.26377 2.40035 -2.5109 H -1.52091 1.97299 -2.25209 C -4.45377 7.16289 -0.6591 H -5.41668 7.40654 -0.2612 H -3.99082 7.81053 -1.37404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,11) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(3,6) 1.54 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,11) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,11) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,3,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A10 A(3,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(3,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(6,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(6,9,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A19 A(1,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(1,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(9,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -90.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 150.0 estimate D2E/DX2 ! ! D3 D(2,1,3,6) 30.0 estimate D2E/DX2 ! ! D4 D(11,1,3,4) 90.0 estimate D2E/DX2 ! ! D5 D(11,1,3,5) -30.0 estimate D2E/DX2 ! ! D6 D(11,1,3,6) -150.0 estimate D2E/DX2 ! ! D7 D(2,1,11,12) -0.0001 estimate D2E/DX2 ! ! D8 D(2,1,11,13) 179.9999 estimate D2E/DX2 ! ! D9 D(3,1,11,12) 179.9999 estimate D2E/DX2 ! ! D10 D(3,1,11,13) -0.0001 estimate D2E/DX2 ! ! D11 D(1,3,6,7) 60.0 estimate D2E/DX2 ! ! D12 D(1,3,6,8) -60.0 estimate D2E/DX2 ! ! D13 D(1,3,6,9) 180.0 estimate D2E/DX2 ! ! D14 D(4,3,6,7) 180.0 estimate D2E/DX2 ! ! D15 D(4,3,6,8) 60.0 estimate D2E/DX2 ! ! D16 D(4,3,6,9) -60.0 estimate D2E/DX2 ! ! D17 D(5,3,6,7) -60.0 estimate D2E/DX2 ! ! D18 D(5,3,6,8) 180.0 estimate D2E/DX2 ! ! D19 D(5,3,6,9) 60.0 estimate D2E/DX2 ! ! D20 D(3,6,9,10) 30.0 estimate D2E/DX2 ! ! D21 D(3,6,9,14) -150.0 estimate D2E/DX2 ! ! D22 D(7,6,9,10) 150.0 estimate D2E/DX2 ! ! D23 D(7,6,9,14) -30.0 estimate D2E/DX2 ! ! D24 D(8,6,9,10) -90.0 estimate D2E/DX2 ! ! D25 D(8,6,9,14) 90.0 estimate D2E/DX2 ! ! D26 D(6,9,14,15) 180.0 estimate D2E/DX2 ! ! D27 D(6,9,14,16) -0.0002 estimate D2E/DX2 ! ! D28 D(10,9,14,15) 0.0 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.877919 3.802458 -1.432865 2 1 0 -0.056153 4.473467 -1.293770 3 6 0 -2.263796 4.153137 -0.860179 4 1 0 -2.347595 3.765395 0.133568 5 1 0 -3.024200 3.721343 -1.476815 6 6 0 -2.434652 5.683338 -0.830252 7 1 0 -2.350853 6.071080 -1.824000 8 1 0 -1.674248 6.115132 -0.213617 9 6 0 -3.820529 6.034017 -0.257567 10 1 0 -4.283471 5.386370 0.457372 11 6 0 -0.699148 2.644000 -2.112998 12 1 0 0.263766 2.400347 -2.510905 13 1 0 -1.520914 1.972990 -2.252092 14 6 0 -4.453766 7.162886 -0.659104 15 1 0 -5.416680 7.406540 -0.261199 16 1 0 -3.990822 7.810535 -1.374041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.272510 0.000000 4 H 2.148263 2.790944 1.070000 0.000000 5 H 2.148263 3.067328 1.070000 1.747303 0.000000 6 C 2.514809 2.708485 1.540000 2.148263 2.148263 7 H 2.732978 2.845902 2.148263 3.024610 2.468846 8 H 2.732978 2.545589 2.148263 2.468846 3.024610 9 C 3.875582 4.204707 2.514809 2.732978 2.732978 10 H 4.204707 4.665845 2.708485 2.545589 2.845902 11 C 1.355200 2.105120 2.509019 3.003658 2.640315 12 H 2.105120 2.425200 3.490808 3.959267 3.691218 13 H 2.105120 3.052261 2.691159 3.096367 2.432625 14 C 4.967682 5.193724 3.727598 4.075197 3.815302 15 H 5.912914 6.197126 4.569911 4.778395 4.558768 16 H 5.075264 5.159853 4.077159 4.619117 4.203143 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.272510 3.067328 2.790944 1.070000 0.000000 11 C 3.727598 3.815302 4.075197 4.967682 5.193724 12 H 4.569910 4.558767 4.778395 5.912914 6.197126 13 H 4.077159 4.203143 4.619117 5.075264 5.159853 14 C 2.509019 2.640315 3.003658 1.355200 2.105120 15 H 3.490808 3.691218 3.959267 2.105120 2.425200 16 H 2.691159 2.432625 3.096367 2.105120 3.052261 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 6.052379 6.954571 6.170434 0.000000 15 H 6.954571 7.898773 6.975967 1.070000 0.000000 16 H 6.170435 6.975967 6.399090 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.903335 0.363798 0.204111 2 1 0 1.917937 1.328173 0.667435 3 6 0 0.609191 -0.470942 0.204111 4 1 0 0.582871 -1.088146 1.077762 5 1 0 0.582871 -1.088146 -0.669541 6 6 0 -0.609191 0.470942 0.204111 7 1 0 -0.582871 1.088146 -0.669540 8 1 0 -0.582871 1.088146 1.077762 9 6 0 -1.903335 -0.363799 0.204111 10 1 0 -1.917937 -1.328173 0.667434 11 6 0 3.023687 -0.123051 -0.382708 12 1 0 3.922864 0.456932 -0.382710 13 1 0 3.009085 -1.087426 -0.846030 14 6 0 -3.023687 0.123051 -0.382708 15 1 0 -3.922865 -0.456931 -0.382708 16 1 0 -3.009085 1.087426 -0.846029 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0999507 1.3136140 1.2848888 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0228519742 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.680423474 A.U. after 11 cycles Convg = 0.7195D-08 -V/T = 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17761 -11.17751 -11.16602 -11.16583 -11.15995 Alpha occ. eigenvalues -- -11.15994 -1.09383 -1.04186 -0.97176 -0.85573 Alpha occ. eigenvalues -- -0.77254 -0.75277 -0.65248 -0.62227 -0.61742 Alpha occ. eigenvalues -- -0.58844 -0.55740 -0.51442 -0.50399 -0.49459 Alpha occ. eigenvalues -- -0.45867 -0.35687 -0.34904 Alpha virt. eigenvalues -- 0.16996 0.18885 0.29298 0.29461 0.30255 Alpha virt. eigenvalues -- 0.30795 0.31699 0.35652 0.35941 0.37417 Alpha virt. eigenvalues -- 0.39395 0.40500 0.46049 0.46931 0.51298 Alpha virt. eigenvalues -- 0.57752 0.58218 0.89232 0.89316 0.94466 Alpha virt. eigenvalues -- 0.97273 0.98685 0.99860 1.00682 1.04619 Alpha virt. eigenvalues -- 1.05212 1.09373 1.10220 1.10698 1.16028 Alpha virt. eigenvalues -- 1.16701 1.19863 1.29642 1.33253 1.35056 Alpha virt. eigenvalues -- 1.37459 1.39303 1.39882 1.42713 1.44493 Alpha virt. eigenvalues -- 1.45553 1.54248 1.56020 1.62367 1.66550 Alpha virt. eigenvalues -- 1.75193 1.76033 2.02404 2.05148 2.16834 Alpha virt. eigenvalues -- 2.57586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.279350 0.398170 0.277474 -0.046700 -0.044267 -0.079922 2 H 0.398170 0.446715 -0.032732 0.001077 0.001708 -0.002079 3 C 0.277474 -0.032732 5.451894 0.385055 0.390349 0.235495 4 H -0.046700 0.001077 0.385055 0.500974 -0.022764 -0.047788 5 H -0.044267 0.001708 0.390349 -0.022764 0.482023 -0.043420 6 C -0.079922 -0.002079 0.235495 -0.047788 -0.043420 5.451894 7 H 0.000213 0.000480 -0.043420 0.003161 -0.001327 0.390349 8 H -0.000954 0.001798 -0.047788 -0.001736 0.003161 0.385055 9 C 0.004623 0.000011 -0.079922 -0.000954 0.000213 0.277474 10 H 0.000011 0.000002 -0.002079 0.001798 0.000480 -0.032732 11 C 0.540279 -0.038747 -0.085221 -0.001315 -0.000123 0.002988 12 H -0.051098 -0.001298 0.002660 -0.000060 0.000062 -0.000073 13 H -0.054058 0.001977 -0.001515 0.000265 0.001594 0.000022 14 C -0.000070 -0.000001 0.002988 0.000064 0.000156 -0.085221 15 H 0.000000 0.000000 -0.000073 0.000001 -0.000003 0.002660 16 H 0.000000 0.000000 0.000022 0.000001 0.000007 -0.001515 7 8 9 10 11 12 1 C 0.000213 -0.000954 0.004623 0.000011 0.540279 -0.051098 2 H 0.000480 0.001798 0.000011 0.000002 -0.038747 -0.001298 3 C -0.043420 -0.047788 -0.079922 -0.002079 -0.085221 0.002660 4 H 0.003161 -0.001736 -0.000954 0.001798 -0.001315 -0.000060 5 H -0.001327 0.003161 0.000213 0.000480 -0.000123 0.000062 6 C 0.390349 0.385055 0.277474 -0.032732 0.002988 -0.000073 7 H 0.482023 -0.022764 -0.044267 0.001708 0.000156 -0.000003 8 H -0.022764 0.500974 -0.046700 0.001077 0.000064 0.000001 9 C -0.044267 -0.046700 5.279350 0.398170 -0.000070 0.000000 10 H 0.001708 0.001077 0.398170 0.446715 -0.000001 0.000000 11 C 0.000156 0.000064 -0.000070 -0.000001 5.213507 0.393695 12 H -0.000003 0.000001 0.000000 0.000000 0.393695 0.465166 13 H 0.000007 0.000001 0.000000 0.000000 0.400240 -0.018942 14 C -0.000123 -0.001315 0.540279 -0.038747 0.000000 0.000000 15 H 0.000062 -0.000060 -0.051098 -0.001298 0.000000 0.000000 16 H 0.001594 0.000265 -0.054058 0.001977 0.000000 0.000000 13 14 15 16 1 C -0.054058 -0.000070 0.000000 0.000000 2 H 0.001977 -0.000001 0.000000 0.000000 3 C -0.001515 0.002988 -0.000073 0.000022 4 H 0.000265 0.000064 0.000001 0.000001 5 H 0.001594 0.000156 -0.000003 0.000007 6 C 0.000022 -0.085221 0.002660 -0.001515 7 H 0.000007 -0.000123 0.000062 0.001594 8 H 0.000001 -0.001315 -0.000060 0.000265 9 C 0.000000 0.540279 -0.051098 -0.054058 10 H 0.000000 -0.038747 -0.001298 0.001977 11 C 0.400240 0.000000 0.000000 0.000000 12 H -0.018942 0.000000 0.000000 0.000000 13 H 0.462601 0.000000 0.000000 0.000000 14 C 0.000000 5.213507 0.393695 0.400240 15 H 0.000000 0.393695 0.465166 -0.018942 16 H 0.000000 0.400240 -0.018942 0.462601 Mulliken atomic charges: 1 1 C -0.223050 2 H 0.222919 3 C -0.453186 4 H 0.228921 5 H 0.232151 6 C -0.453186 7 H 0.232151 8 H 0.228921 9 C -0.223050 10 H 0.222919 11 C -0.425453 12 H 0.209889 13 H 0.207809 14 C -0.425453 15 H 0.209889 16 H 0.207809 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000132 3 C 0.007886 6 C 0.007886 9 C -0.000132 11 C -0.007755 14 C -0.007755 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 941.9853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1391 Tot= 0.1391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5340 YY= -37.1809 ZZ= -40.8261 XY= 0.7803 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3537 YY= 1.9994 ZZ= -1.6458 XY= 0.7803 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4852 XYY= 0.0000 XXY= 0.0000 XXZ= -6.7504 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.5815 XYZ= 6.0353 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1076.4796 YYYY= -105.2096 ZZZZ= -82.5186 XXXY= 23.1747 XXXZ= -0.0001 YYYX= 0.7668 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -196.3022 XXZZ= -218.3433 YYZZ= -28.2538 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.3462 N-N= 2.110228519742D+02 E-N=-9.601092189089D+02 KE= 2.311245366865D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015061531 -0.054330897 -0.023231790 2 1 0.000108080 0.003826902 0.003286400 3 6 0.032181939 0.015335288 -0.010707547 4 1 -0.001796397 -0.004034651 0.010360339 5 1 -0.006322077 -0.005432233 -0.003825489 6 6 -0.029874155 -0.015185050 0.016200279 7 1 0.001589558 0.005124110 -0.007438343 8 1 0.008573784 0.004475913 0.005770487 9 6 -0.007098277 0.052888108 -0.029510596 10 1 0.002344785 -0.003667201 0.002551647 11 6 0.000843794 0.048241810 0.025212514 12 1 0.000039545 -0.005282133 -0.002448120 13 1 0.001099332 -0.004044746 -0.003150428 14 6 0.018347211 -0.046992213 0.020463803 15 1 -0.001878257 0.005162367 -0.001928162 16 1 -0.003097335 0.003914627 -0.001604996 ------------------------------------------------------------------- Cartesian Forces: Max 0.054330897 RMS 0.018669682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042847564 RMS 0.009129282 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=-1.52241102D-02 EMin= 2.36824012D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04859829 RMS(Int)= 0.00198806 Iteration 2 RMS(Cart)= 0.00257177 RMS(Int)= 0.00009905 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00009900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R2 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R3 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R4 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R5 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R6 2.91018 0.00700 0.00000 0.02331 0.02331 2.93349 R7 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R8 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R9 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R10 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R11 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R12 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R13 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 A1 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A2 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A3 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A4 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A5 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A6 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A7 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A8 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90135 A9 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A10 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A11 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90135 A12 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A13 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A14 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A15 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A16 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A17 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A18 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A19 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A20 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A21 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 A22 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A23 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A24 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 D1 -1.57080 -0.00079 0.00000 0.02928 0.02929 -1.54151 D2 2.61799 0.00257 0.00000 0.06461 0.06448 2.68247 D3 0.52360 0.00076 0.00000 0.04737 0.04744 0.57104 D4 1.57080 -0.00090 0.00000 0.02532 0.02536 1.59616 D5 -0.52360 0.00247 0.00000 0.06065 0.06055 -0.46305 D6 -2.61799 0.00065 0.00000 0.04340 0.04351 -2.57448 D7 0.00000 0.00027 0.00000 0.00583 0.00580 0.00580 D8 3.14159 0.00043 0.00000 0.00948 0.00945 -3.13214 D9 3.14159 0.00038 0.00000 0.00980 0.00982 -3.13177 D10 0.00000 0.00054 0.00000 0.01345 0.01348 0.01348 D11 1.04720 -0.00136 0.00000 -0.01852 -0.01852 1.02867 D12 -1.04720 0.00108 0.00000 0.01203 0.01207 -1.03513 D13 3.14159 -0.00047 0.00000 -0.00706 -0.00700 3.13459 D14 3.14159 0.00018 0.00000 0.00057 0.00055 -3.14105 D15 1.04720 0.00262 0.00000 0.03112 0.03114 1.07833 D16 -1.04720 0.00108 0.00000 0.01203 0.01207 -1.03513 D17 -1.04720 -0.00226 0.00000 -0.02998 -0.03004 -1.07724 D18 3.14159 0.00018 0.00000 0.00057 0.00055 -3.14105 D19 1.04720 -0.00136 0.00000 -0.01852 -0.01852 1.02867 D20 0.52360 0.00076 0.00000 0.04737 0.04744 0.57104 D21 -2.61799 0.00065 0.00000 0.04340 0.04351 -2.57448 D22 2.61799 0.00257 0.00000 0.06461 0.06448 2.68247 D23 -0.52360 0.00247 0.00000 0.06065 0.06055 -0.46305 D24 -1.57080 -0.00079 0.00000 0.02928 0.02929 -1.54151 D25 1.57080 -0.00090 0.00000 0.02532 0.02536 1.59616 D26 3.14159 0.00038 0.00000 0.00979 0.00982 -3.13177 D27 0.00000 0.00054 0.00000 0.01345 0.01348 0.01348 D28 0.00000 0.00027 0.00000 0.00583 0.00580 0.00580 D29 3.14159 0.00043 0.00000 0.00948 0.00945 -3.13214 Item Value Threshold Converged? Maximum Force 0.042848 0.000450 NO RMS Force 0.009129 0.000300 NO Maximum Displacement 0.167802 0.001800 NO RMS Displacement 0.048375 0.001200 NO Predicted change in Energy=-8.187813D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.893676 3.745001 -1.428958 2 1 0 -0.071802 4.407958 -1.232918 3 6 0 -2.250858 4.148568 -0.864428 4 1 0 -2.346628 3.754835 0.142418 5 1 0 -3.024860 3.708404 -1.479409 6 6 0 -2.446832 5.687957 -0.824199 7 1 0 -2.352496 6.083870 -1.826885 8 1 0 -1.668814 6.126109 -0.207233 9 6 0 -3.807831 6.091275 -0.268753 10 1 0 -4.230360 5.454318 0.485684 11 6 0 -0.686671 2.648558 -2.123491 12 1 0 0.288621 2.399108 -2.494660 13 1 0 -1.491762 1.973564 -2.340889 14 6 0 -4.469900 7.158090 -0.657318 15 1 0 -5.422511 7.409017 -0.232164 16 1 0 -4.074602 7.806404 -1.415261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073974 0.000000 3 C 1.524304 2.225163 0.000000 4 H 2.140185 2.737326 1.085328 0.000000 5 H 2.132095 3.044779 1.082139 1.758544 0.000000 6 C 2.559903 2.728775 1.552335 2.163643 2.163804 7 H 2.785105 2.891892 2.163804 3.050015 2.493121 8 H 2.786239 2.560180 2.163643 2.490909 3.050015 9 C 3.917062 4.209641 2.559903 2.786239 2.785105 10 H 4.209641 4.619747 2.728775 2.560180 2.891892 11 C 1.314311 2.065592 2.506381 3.018881 2.646741 12 H 2.084460 2.399454 3.488154 3.966953 3.704611 13 H 2.080220 3.028227 2.736203 3.173411 2.470264 14 C 5.003397 5.218985 3.744899 4.090233 3.829401 15 H 5.947073 6.215943 4.592349 4.791077 4.582455 16 H 5.158824 5.254054 4.124224 4.671988 4.230801 6 7 8 9 10 6 C 0.000000 7 H 1.082139 0.000000 8 H 1.085328 1.758544 0.000000 9 C 1.524304 2.132095 2.140185 0.000000 10 H 2.225163 3.044779 2.737326 1.073974 0.000000 11 C 3.744899 3.829401 4.090233 5.003397 5.218985 12 H 4.592349 4.582455 4.791077 5.947073 6.215943 13 H 4.124224 4.230801 4.671988 5.158824 5.254054 14 C 2.506381 2.646741 3.018881 1.314311 2.065592 15 H 3.488154 3.704611 3.966953 2.084460 2.399454 16 H 2.736203 2.470264 3.173411 2.080220 3.028227 11 12 13 14 15 11 C 0.000000 12 H 1.072934 0.000000 13 H 1.072870 1.836980 0.000000 14 C 6.066165 6.976192 6.211524 0.000000 15 H 6.976192 7.926860 7.031476 1.072934 0.000000 16 H 6.211524 7.031477 6.445919 1.072870 1.836980 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.932579 0.317780 0.201834 2 1 0 1.936043 1.259862 0.717479 3 6 0 0.623218 -0.462639 0.206763 4 1 0 0.591909 -1.095811 1.087700 5 1 0 0.595454 -1.095147 -0.670841 6 6 0 -0.623218 0.462639 0.206763 7 1 0 -0.595454 1.095147 -0.670841 8 1 0 -0.591909 1.095811 1.087700 9 6 0 -1.932579 -0.317780 0.201834 10 1 0 -1.936043 -1.259862 0.717479 11 6 0 3.031428 -0.100163 -0.385759 12 1 0 3.934433 0.478553 -0.356472 13 1 0 3.052853 -1.033227 -0.914893 14 6 0 -3.031428 0.100163 -0.385759 15 1 0 -3.934433 -0.478553 -0.356472 16 1 0 -3.052853 1.033227 -0.914893 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6799282 1.2947870 1.2732419 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.3483136790 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.688587660 A.U. after 11 cycles Convg = 0.4364D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005530798 0.002902316 0.001981374 2 1 0.000752675 0.001620218 0.002405315 3 6 0.005305075 0.003558634 -0.003144047 4 1 -0.000926171 0.000038058 0.000988741 5 1 -0.002462620 -0.001268025 0.001573066 6 6 -0.005888765 -0.003596623 0.001754810 7 1 0.002822149 0.001291432 -0.000717351 8 1 0.001354904 -0.000010148 0.000031662 9 6 0.005343061 -0.002914552 -0.002428198 10 1 0.001221528 -0.001491674 0.002293467 11 6 0.000257391 0.001655989 -0.000395627 12 1 -0.000705825 -0.001982062 -0.000588502 13 1 0.000878545 -0.002507709 -0.001908521 14 6 -0.000430289 -0.001667280 -0.000015853 15 1 0.000035411 0.001938429 -0.001007154 16 1 -0.002026271 0.002432998 -0.000823183 ------------------------------------------------------------------- Cartesian Forces: Max 0.005888765 RMS 0.002354374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004871728 RMS 0.001852888 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= -8.16D-03 DEPred=-8.19D-03 R= 9.97D-01 SS= 1.41D+00 RLast= 2.75D-01 DXNew= 5.0454D-01 8.2456D-01 Trust test= 9.97D-01 RLast= 2.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01244 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03994 Eigenvalues --- 0.03998 0.05282 0.05323 0.09180 0.09215 Eigenvalues --- 0.12742 0.12751 0.14664 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.20939 0.22000 Eigenvalues --- 0.22014 0.23578 0.27772 0.28519 0.29053 Eigenvalues --- 0.36626 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37416 Eigenvalues --- 0.53930 0.60771 RFO step: Lambda=-2.57020262D-03 EMin= 2.34630993D-03 Quartic linear search produced a step of 0.05576. Iteration 1 RMS(Cart)= 0.12253935 RMS(Int)= 0.00755740 Iteration 2 RMS(Cart)= 0.00997612 RMS(Int)= 0.00004733 Iteration 3 RMS(Cart)= 0.00004252 RMS(Int)= 0.00003335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R2 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R3 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R4 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R5 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R6 2.93349 -0.00431 0.00130 -0.01501 -0.01371 2.91978 R7 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R8 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R9 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R10 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R11 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R12 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 R13 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 R14 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 R15 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 A1 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A2 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A3 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A4 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A5 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A6 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A7 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A8 1.90135 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A9 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A10 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A11 1.90135 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A12 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A13 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A14 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A15 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A16 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A17 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A18 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A19 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A20 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A21 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 A22 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A23 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A24 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 D1 -1.54151 0.00117 0.00163 0.16758 0.16918 -1.37233 D2 2.68247 0.00080 0.00360 0.16956 0.17310 2.85557 D3 0.57104 0.00076 0.00265 0.15880 0.16141 0.73244 D4 1.59616 0.00095 0.00141 0.15221 0.15368 1.74984 D5 -0.46305 0.00058 0.00338 0.15420 0.15760 -0.30544 D6 -2.57448 0.00054 0.00243 0.14343 0.14591 -2.42857 D7 0.00580 0.00019 0.00032 0.00302 0.00328 0.00907 D8 -3.13214 0.00005 0.00053 -0.00230 -0.00184 -3.13398 D9 -3.13177 0.00043 0.00055 0.01881 0.01943 -3.11234 D10 0.01348 0.00028 0.00075 0.01349 0.01431 0.02778 D11 1.02867 -0.00017 -0.00103 0.00574 0.00470 1.03338 D12 -1.03513 0.00070 0.00067 0.02214 0.02281 -1.01232 D13 3.13459 0.00093 -0.00039 0.02756 0.02715 -3.12144 D14 -3.14105 -0.00040 0.00003 0.00032 0.00036 -3.14069 D15 1.07833 0.00046 0.00174 0.01672 0.01847 1.09680 D16 -1.03513 0.00070 0.00067 0.02214 0.02281 -1.01232 D17 -1.07724 -0.00127 -0.00168 -0.01608 -0.01775 -1.09499 D18 -3.14105 -0.00040 0.00003 0.00032 0.00036 -3.14069 D19 1.02867 -0.00017 -0.00103 0.00574 0.00470 1.03338 D20 0.57104 0.00076 0.00265 0.15880 0.16141 0.73244 D21 -2.57448 0.00054 0.00243 0.14343 0.14591 -2.42857 D22 2.68247 0.00080 0.00360 0.16956 0.17310 2.85557 D23 -0.46305 0.00058 0.00338 0.15420 0.15760 -0.30544 D24 -1.54151 0.00117 0.00163 0.16758 0.16918 -1.37233 D25 1.59616 0.00095 0.00141 0.15221 0.15368 1.74984 D26 -3.13177 0.00043 0.00055 0.01882 0.01943 -3.11234 D27 0.01348 0.00028 0.00075 0.01349 0.01431 0.02778 D28 0.00580 0.00019 0.00032 0.00302 0.00328 0.00907 D29 -3.13214 0.00005 0.00053 -0.00231 -0.00184 -3.13398 Item Value Threshold Converged? Maximum Force 0.004872 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.408203 0.001800 NO RMS Displacement 0.122972 0.001200 NO Predicted change in Energy=-1.761881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912688 3.722052 -1.370831 2 1 0 -0.070253 4.299190 -1.027770 3 6 0 -2.260662 4.150417 -0.831523 4 1 0 -2.377176 3.771544 0.181724 5 1 0 -3.051992 3.719619 -1.436318 6 6 0 -2.416446 5.687447 -0.808116 7 1 0 -2.302524 6.074141 -1.815616 8 1 0 -1.619046 6.110651 -0.200791 9 6 0 -3.753479 6.116525 -0.242768 10 1 0 -4.087140 5.572512 0.625100 11 6 0 -0.719259 2.709281 -2.186912 12 1 0 0.262578 2.431270 -2.519296 13 1 0 -1.534042 2.113545 -2.556900 14 6 0 -4.491168 7.093861 -0.722077 15 1 0 -5.421235 7.375243 -0.266475 16 1 0 -4.196450 7.655737 -1.589891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077254 0.000000 3 C 1.513732 2.204210 0.000000 4 H 2.134854 2.657665 1.088022 0.000000 5 H 2.140307 3.064895 1.085157 1.753891 0.000000 6 C 2.537856 2.734982 1.545082 2.156853 2.161227 7 H 2.767996 2.958748 2.161227 3.049081 2.499868 8 H 2.751971 2.522706 2.156853 2.488474 3.049081 9 C 3.882798 4.181518 2.537856 2.751971 2.767996 10 H 4.181518 4.526446 2.734982 2.522707 2.958748 11 C 1.314956 2.071866 2.507962 3.080183 2.650626 12 H 2.089579 2.413411 3.488665 4.007511 3.717399 13 H 2.092878 3.042690 2.766541 3.310574 2.477771 14 C 4.959385 5.239096 3.694726 4.040249 3.737228 15 H 5.906979 6.218897 4.550604 4.738547 4.510591 16 H 5.128836 5.348634 4.075495 4.640618 4.101998 6 7 8 9 10 6 C 0.000000 7 H 1.085157 0.000000 8 H 1.088022 1.753891 0.000000 9 C 1.513732 2.140307 2.134854 0.000000 10 H 2.204210 3.064895 2.657665 1.077254 0.000000 11 C 3.694726 3.737228 4.040249 4.959385 5.239096 12 H 4.550604 4.510590 4.738546 5.906979 6.218897 13 H 4.075495 4.101998 4.640618 5.128836 5.348634 14 C 2.507962 2.650626 3.080183 1.314956 2.071866 15 H 3.488665 3.717399 4.007511 2.089579 2.413411 16 H 2.766541 2.477771 3.310574 2.092878 3.042690 11 12 13 14 15 11 C 0.000000 12 H 1.073207 0.000000 13 H 1.075018 1.824885 0.000000 14 C 5.966371 6.896945 6.075748 0.000000 15 H 6.896945 7.862811 6.931218 1.073207 0.000000 16 H 6.075748 6.931218 6.224099 1.075018 1.824885 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.923601 0.262277 0.246886 2 1 0 1.969623 1.114793 0.903829 3 6 0 0.604803 -0.480660 0.232758 4 1 0 0.544482 -1.118779 1.111937 5 1 0 0.553229 -1.120836 -0.641931 6 6 0 -0.604803 0.480659 0.232759 7 1 0 -0.553229 1.120836 -0.641930 8 1 0 -0.544482 1.118778 1.111938 9 6 0 -1.923601 -0.262278 0.246885 10 1 0 -1.969623 -1.114794 0.903828 11 6 0 2.982212 -0.076210 -0.455878 12 1 0 3.903110 0.470828 -0.389031 13 1 0 2.974296 -0.915649 -1.127401 14 6 0 -2.982212 0.076210 -0.455878 15 1 0 -3.903110 -0.470827 -0.389031 16 1 0 -2.974296 0.915651 -1.127400 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4937520 1.3154422 1.3105110 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.0453770823 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.690652114 A.U. after 12 cycles Convg = 0.3979D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001232929 0.000974304 0.002330654 2 1 0.000072076 -0.000713459 0.000700259 3 6 0.000009538 -0.001092763 -0.001868339 4 1 0.000261863 0.000431677 -0.000093037 5 1 0.000240516 -0.000412632 0.001030044 6 6 -0.001361583 0.001004722 -0.001349651 7 1 0.000558770 0.000464671 0.000872329 8 1 -0.000241317 -0.000430336 0.000141956 9 6 0.002545774 -0.000888807 0.000794020 10 1 0.000435423 0.000746488 0.000507645 11 6 0.000056079 -0.000505373 -0.001749562 12 1 0.000050592 0.000144969 -0.000406578 13 1 0.000231515 0.000107248 0.000216282 14 6 -0.001297885 0.000424555 -0.001206087 15 1 -0.000322804 -0.000162707 -0.000241297 16 1 -0.000005628 -0.000092556 0.000321363 ------------------------------------------------------------------- Cartesian Forces: Max 0.002545774 RMS 0.000884208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001448631 RMS 0.000506106 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= -2.06D-03 DEPred=-1.76D-03 R= 1.17D+00 SS= 1.41D+00 RLast= 5.64D-01 DXNew= 8.4853D-01 1.6934D+00 Trust test= 1.17D+00 RLast= 5.64D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00128 0.00237 0.00237 0.01260 0.01318 Eigenvalues --- 0.02681 0.02681 0.02682 0.02768 0.04006 Eigenvalues --- 0.04022 0.05334 0.05344 0.09108 0.09244 Eigenvalues --- 0.12676 0.12710 0.15839 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16383 0.20993 0.21969 Eigenvalues --- 0.22000 0.23516 0.27416 0.28519 0.30569 Eigenvalues --- 0.37133 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37316 0.37824 Eigenvalues --- 0.53930 0.59953 RFO step: Lambda=-1.35699242D-03 EMin= 1.28323502D-03 Quartic linear search produced a step of 0.82903. Iteration 1 RMS(Cart)= 0.15709835 RMS(Int)= 0.03593902 Iteration 2 RMS(Cart)= 0.06572668 RMS(Int)= 0.00202377 Iteration 3 RMS(Cart)= 0.00318541 RMS(Int)= 0.00004478 Iteration 4 RMS(Cart)= 0.00000605 RMS(Int)= 0.00004469 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R2 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R3 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R4 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R5 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R6 2.91978 0.00103 -0.01136 0.01167 0.00031 2.92009 R7 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R8 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R9 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R10 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R11 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R12 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 R13 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 R14 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 R15 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 A1 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A2 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A3 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A4 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A5 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A6 1.95702 -0.00047 -0.00704 0.00200 -0.00505 1.95197 A7 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A8 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A9 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A10 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A11 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A12 1.95702 -0.00047 -0.00704 0.00200 -0.00505 1.95197 A13 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A14 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A15 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A16 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A17 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A18 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A19 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A20 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A21 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 A22 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A23 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A24 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 D1 -1.37233 0.00050 0.14025 0.12131 0.26156 -1.11077 D2 2.85557 0.00060 0.14351 0.12330 0.26680 3.12238 D3 0.73244 0.00058 0.13381 0.12467 0.25848 0.99092 D4 1.74984 0.00080 0.12740 0.16293 0.29034 2.04018 D5 -0.30544 0.00091 0.13066 0.16492 0.29559 -0.00986 D6 -2.42857 0.00088 0.12096 0.16630 0.28726 -2.14132 D7 0.00907 -0.00019 0.00272 -0.00253 0.00018 0.00925 D8 -3.13398 0.00005 -0.00153 0.01303 0.01150 -3.12248 D9 -3.11234 -0.00051 0.01610 -0.04587 -0.02976 3.14108 D10 0.02778 -0.00027 0.01186 -0.03031 -0.01844 0.00935 D11 1.03338 0.00008 0.00390 0.00987 0.01376 1.04714 D12 -1.01232 0.00011 0.01891 0.00469 0.02360 -0.98872 D13 -3.12144 0.00026 0.02251 0.00570 0.02820 -3.09325 D14 -3.14069 -0.00007 0.00030 0.00886 0.00916 -3.13152 D15 1.09680 -0.00003 0.01531 0.00368 0.01900 1.11581 D16 -1.01232 0.00011 0.01891 0.00469 0.02360 -0.98872 D17 -1.09499 -0.00011 -0.01471 0.01403 -0.00068 -1.09567 D18 -3.14069 -0.00007 0.00030 0.00886 0.00916 -3.13152 D19 1.03338 0.00008 0.00390 0.00987 0.01376 1.04714 D20 0.73244 0.00058 0.13381 0.12467 0.25847 0.99092 D21 -2.42857 0.00088 0.12096 0.16630 0.28726 -2.14132 D22 2.85557 0.00060 0.14351 0.12330 0.26680 3.12238 D23 -0.30544 0.00091 0.13066 0.16492 0.29559 -0.00986 D24 -1.37233 0.00050 0.14025 0.12131 0.26156 -1.11077 D25 1.74984 0.00080 0.12740 0.16293 0.29034 2.04018 D26 -3.11234 -0.00051 0.01611 -0.04588 -0.02976 3.14108 D27 0.02778 -0.00027 0.01186 -0.03031 -0.01844 0.00935 D28 0.00907 -0.00019 0.00272 -0.00253 0.00018 0.00925 D29 -3.13398 0.00005 -0.00153 0.01304 0.01150 -3.12248 Item Value Threshold Converged? Maximum Force 0.001449 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.662040 0.001800 NO RMS Displacement 0.217014 0.001200 NO Predicted change in Energy=-1.876774D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.946591 3.655084 -1.269543 2 1 0 -0.087459 4.031545 -0.737233 3 6 0 -2.275213 4.148869 -0.761482 4 1 0 -2.420480 3.794992 0.258067 5 1 0 -3.085683 3.742415 -1.358247 6 6 0 -2.356296 5.691964 -0.769626 7 1 0 -2.222767 6.054345 -1.784045 8 1 0 -1.533779 6.089935 -0.177259 9 6 0 -3.658754 6.187453 -0.199295 10 1 0 -3.872943 5.852982 0.803419 11 6 0 -0.776671 2.835908 -2.285926 12 1 0 0.198115 2.517572 -2.604133 13 1 0 -1.601741 2.449048 -2.856815 14 6 0 -4.519174 6.961672 -0.826367 15 1 0 -5.434973 7.283848 -0.367763 16 1 0 -4.356573 7.305400 -1.832213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078510 0.000000 3 C 1.505718 2.191032 0.000000 4 H 2.127326 2.547463 1.088951 0.000000 5 H 2.142711 3.075484 1.085447 1.748637 0.000000 6 C 2.527066 2.811701 1.545245 2.158420 2.163151 7 H 2.765826 3.122031 2.163151 3.051883 2.504186 8 H 2.732467 2.577282 2.158420 2.498502 3.051883 9 C 3.861885 4.206122 2.527066 2.732467 2.765826 10 H 4.206122 4.474498 2.811700 2.577282 3.122031 11 C 1.316418 2.074370 2.508669 3.177082 2.648372 12 H 2.094138 2.420534 3.489103 4.084242 3.719650 13 H 2.098375 3.047945 2.780895 3.490615 2.473982 14 C 4.888075 5.313538 3.598810 3.950744 3.563904 15 H 5.841807 6.269760 4.468466 4.653058 4.363711 16 H 5.026866 5.490213 3.929658 4.521138 3.812436 6 7 8 9 10 6 C 0.000000 7 H 1.085447 0.000000 8 H 1.088951 1.748637 0.000000 9 C 1.505718 2.142711 2.127326 0.000000 10 H 2.191032 3.075484 2.547463 1.078510 0.000000 11 C 3.598810 3.563904 3.950744 4.888075 5.313538 12 H 4.468466 4.363711 4.653058 5.841807 6.269760 13 H 3.929658 3.812437 4.521139 5.026867 5.490213 14 C 2.508669 2.648372 3.177082 1.316418 2.074370 15 H 3.489103 3.719650 4.084242 2.094138 2.420534 16 H 2.780895 2.473982 3.490615 2.098375 3.047945 11 12 13 14 15 11 C 0.000000 12 H 1.073686 0.000000 13 H 1.075320 1.818797 0.000000 14 C 5.758347 6.720364 5.744380 0.000000 15 H 6.720364 7.710409 6.653145 1.073686 0.000000 16 H 5.744380 6.653145 5.676536 1.075320 1.818797 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.925567 -0.319525 0.143979 2 1 0 2.085300 -1.152294 0.810436 3 6 0 0.573476 -0.285742 -0.517756 4 1 0 0.468412 -1.160226 -1.158110 5 1 0 0.483463 0.588344 -1.154989 6 6 0 -0.573476 -0.285742 0.517756 7 1 0 -0.483463 0.588343 1.154990 8 1 0 -0.468412 -1.160226 1.158110 9 6 0 -1.925567 -0.319525 -0.143979 10 1 0 -2.085300 -1.152293 -0.810437 11 6 0 2.879057 0.572069 -0.025945 12 1 0 3.825883 0.495902 0.474574 13 1 0 2.758927 1.427466 -0.666397 14 6 0 -2.879057 0.572069 0.025945 15 1 0 -3.825883 0.495902 -0.474574 16 1 0 -2.758927 1.427466 0.666398 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3129502 1.3832623 1.3538268 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9139727991 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.692267175 A.U. after 13 cycles Convg = 0.7715D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002482877 0.000169986 -0.000438846 2 1 -0.000220220 -0.001362355 -0.000340351 3 6 -0.003451103 -0.003730793 0.000878659 4 1 0.000283061 0.000939830 -0.000404275 5 1 0.001112368 0.000565564 -0.000199949 6 6 0.002970484 0.003699538 -0.002022599 7 1 -0.000910459 -0.000552415 0.000680527 8 1 -0.000468371 -0.000951901 -0.000036815 9 6 -0.002048213 -0.000141736 0.001473389 10 1 -0.000115348 0.001340521 -0.000458329 11 6 -0.000174804 0.000323911 -0.001657235 12 1 0.000337747 0.000624685 0.000780071 13 1 -0.000561719 0.000325536 0.001521146 14 6 -0.001054229 -0.000403971 -0.001267892 15 1 0.000332540 -0.000581034 0.000815255 16 1 0.001485391 -0.000265367 0.000677243 ------------------------------------------------------------------- Cartesian Forces: Max 0.003730793 RMS 0.001361096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002131323 RMS 0.000775751 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= -1.62D-03 DEPred=-1.88D-03 R= 8.61D-01 SS= 1.41D+00 RLast= 9.64D-01 DXNew= 1.4270D+00 2.8910D+00 Trust test= 8.61D-01 RLast= 9.64D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00171 0.00237 0.00238 0.01265 0.01350 Eigenvalues --- 0.02681 0.02682 0.02718 0.02773 0.04007 Eigenvalues --- 0.04075 0.05333 0.05420 0.09075 0.09264 Eigenvalues --- 0.12693 0.12705 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16792 0.21424 0.21940 Eigenvalues --- 0.22000 0.23514 0.27629 0.28519 0.30659 Eigenvalues --- 0.37163 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37275 0.37767 Eigenvalues --- 0.53930 0.60697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.04503665D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28166 -0.28166 Iteration 1 RMS(Cart)= 0.10733801 RMS(Int)= 0.00574854 Iteration 2 RMS(Cart)= 0.00786862 RMS(Int)= 0.00004385 Iteration 3 RMS(Cart)= 0.00002587 RMS(Int)= 0.00004015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R2 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R3 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R4 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R5 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R6 2.92009 0.00213 0.00009 0.00643 0.00651 2.92660 R7 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R8 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R9 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R10 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R11 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R12 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 R13 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 R14 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 R15 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 A1 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A2 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A3 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18214 A4 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91126 A5 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A6 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A7 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A8 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A9 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A10 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A11 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A12 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A13 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A14 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A15 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127 A16 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A17 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18215 A18 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A19 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A20 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A21 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 A22 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A23 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A24 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 D1 -1.11077 0.00054 0.07367 0.07683 0.15053 -0.96024 D2 3.12238 -0.00010 0.07515 0.06361 0.13877 -3.02204 D3 0.99092 0.00038 0.07280 0.07731 0.15012 1.14104 D4 2.04018 0.00046 0.08178 0.05811 0.13989 2.18007 D5 -0.00986 -0.00018 0.08325 0.04490 0.12813 0.11827 D6 -2.14132 0.00030 0.08091 0.05860 0.13948 -2.00184 D7 0.00925 -0.00007 0.00005 -0.00521 -0.00513 0.00412 D8 -3.12248 -0.00066 0.00324 -0.03698 -0.03371 3.12699 D9 3.14108 0.00002 -0.00838 0.01438 0.00597 -3.13614 D10 0.00935 -0.00057 -0.00519 -0.01740 -0.02261 -0.01327 D11 1.04714 0.00009 0.00388 0.02047 0.02434 1.07148 D12 -0.98872 -0.00023 0.00665 0.01288 0.01954 -0.96918 D13 -3.09325 -0.00043 0.00794 0.00731 0.01527 -3.07797 D14 -3.13152 0.00028 0.00258 0.02604 0.02861 -3.10292 D15 1.11581 -0.00003 0.00535 0.01844 0.02380 1.13961 D16 -0.98872 -0.00023 0.00665 0.01288 0.01954 -0.96918 D17 -1.09567 0.00060 -0.00019 0.03363 0.03341 -1.06225 D18 -3.13152 0.00028 0.00258 0.02604 0.02861 -3.10292 D19 1.04714 0.00009 0.00388 0.02047 0.02434 1.07148 D20 0.99092 0.00038 0.07280 0.07731 0.15012 1.14104 D21 -2.14132 0.00030 0.08091 0.05860 0.13948 -2.00184 D22 3.12238 -0.00010 0.07515 0.06361 0.13877 -3.02204 D23 -0.00986 -0.00018 0.08325 0.04489 0.12813 0.11827 D24 -1.11077 0.00054 0.07367 0.07683 0.15053 -0.96024 D25 2.04018 0.00046 0.08178 0.05811 0.13989 2.18007 D26 3.14108 0.00002 -0.00838 0.01438 0.00597 -3.13614 D27 0.00935 -0.00057 -0.00519 -0.01740 -0.02261 -0.01327 D28 0.00925 -0.00007 0.00005 -0.00521 -0.00513 0.00412 D29 -3.12248 -0.00066 0.00324 -0.03698 -0.03372 3.12699 Item Value Threshold Converged? Maximum Force 0.002131 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.369760 0.001800 NO RMS Displacement 0.106915 0.001200 NO Predicted change in Energy=-3.230948D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.964367 3.622399 -1.229788 2 1 0 -0.114068 3.864169 -0.613372 3 6 0 -2.288418 4.146897 -0.736249 4 1 0 -2.455506 3.808833 0.284303 5 1 0 -3.099307 3.760461 -1.343347 6 6 0 -2.329078 5.694849 -0.761510 7 1 0 -2.202241 6.036748 -1.782518 8 1 0 -1.490260 6.076648 -0.183282 9 6 0 -3.618572 6.221596 -0.185721 10 1 0 -3.769174 6.025381 0.863206 11 6 0 -0.793738 2.913664 -2.324995 12 1 0 0.173915 2.560632 -2.627448 13 1 0 -1.616480 2.639872 -2.960118 14 6 0 -4.533595 6.881866 -0.862238 15 1 0 -5.433831 7.239287 -0.399329 16 1 0 -4.416262 7.109732 -1.906057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077696 0.000000 3 C 1.507246 2.196094 0.000000 4 H 2.133243 2.508229 1.087995 0.000000 5 H 2.142411 3.074942 1.084177 1.751018 0.000000 6 C 2.525227 2.877429 1.548692 2.160270 2.161861 7 H 2.768921 3.232254 2.161861 3.049508 2.485776 8 H 2.719389 2.640822 2.160270 2.508649 3.049508 9 C 3.858848 4.245220 2.525226 2.719388 2.768920 10 H 4.245220 4.495655 2.877429 2.640821 3.232253 11 C 1.315636 2.072454 2.505803 3.220441 2.645061 12 H 2.092006 2.416330 3.486539 4.117057 3.715170 13 H 2.093956 3.043577 2.769155 3.549184 2.463422 14 C 4.847536 5.357298 3.540727 3.882852 3.468691 15 H 5.809273 6.303738 4.423801 4.594104 4.294579 16 H 4.953222 5.541984 3.830739 4.420201 3.642613 6 7 8 9 10 6 C 0.000000 7 H 1.084177 0.000000 8 H 1.087995 1.751018 0.000000 9 C 1.507246 2.142411 2.133243 0.000000 10 H 2.196094 3.074942 2.508229 1.077696 0.000000 11 C 3.540727 3.468691 3.882853 4.847536 5.357297 12 H 4.423802 4.294579 4.594105 5.809273 6.303737 13 H 3.830739 3.642612 4.420201 4.953221 5.541983 14 C 2.505803 2.645061 3.220441 1.315636 2.072454 15 H 3.486539 3.715170 4.117057 2.092006 2.416330 16 H 2.769155 2.463422 3.549184 2.093956 3.043577 11 12 13 14 15 11 C 0.000000 12 H 1.073527 0.000000 13 H 1.074824 1.822762 0.000000 14 C 5.645602 6.629456 5.559242 0.000000 15 H 6.629455 7.635519 6.502648 1.073527 0.000000 16 H 5.559243 6.502649 5.378613 1.074824 1.822762 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.927620 -0.347072 0.083407 2 1 0 2.159732 -1.250540 0.623128 3 6 0 0.555722 -0.302451 -0.539244 4 1 0 0.420034 -1.169807 -1.181906 5 1 0 0.449210 0.580816 -1.158870 6 6 0 -0.555722 -0.302451 0.539245 7 1 0 -0.449211 0.580816 1.158870 8 1 0 -0.420034 -1.169807 1.181906 9 6 0 -1.927620 -0.347072 -0.083407 10 1 0 -2.159731 -1.250540 -0.623129 11 6 0 2.822790 0.614109 0.007904 12 1 0 3.789021 0.527060 0.467557 13 1 0 2.636286 1.524955 -0.531377 14 6 0 -2.822790 0.614109 -0.007904 15 1 0 -3.789021 0.527060 -0.467557 16 1 0 -2.636287 1.524954 0.531378 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5002094 1.4220087 1.3773748 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3721914260 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.692525849 A.U. after 12 cycles Convg = 0.3324D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001024064 -0.001188392 0.001541890 2 1 -0.000071014 0.000422333 -0.000757591 3 6 -0.001232633 -0.001552424 0.000338015 4 1 0.000310189 0.000231609 -0.000580761 5 1 0.000409769 0.000304014 -0.000203723 6 6 0.001073912 0.001542050 -0.000715774 7 1 -0.000426346 -0.000305095 0.000164239 8 1 -0.000627193 -0.000252244 -0.000173680 9 6 0.000360401 0.001278588 0.001753276 10 1 -0.000482796 -0.000458416 -0.000560516 11 6 -0.000185259 -0.001383870 -0.000466368 12 1 0.000175027 0.000737537 -0.000093335 13 1 -0.000161879 0.000600425 0.000159189 14 6 -0.000230115 0.001356909 -0.000522410 15 1 -0.000174775 -0.000737541 0.000093967 16 1 0.000238648 -0.000595483 0.000023582 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753276 RMS 0.000752521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001833915 RMS 0.000448559 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= -2.59D-04 DEPred=-3.23D-04 R= 8.01D-01 SS= 1.41D+00 RLast= 4.99D-01 DXNew= 2.4000D+00 1.4984D+00 Trust test= 8.01D-01 RLast= 4.99D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00188 0.00237 0.00238 0.01261 0.01509 Eigenvalues --- 0.02673 0.02681 0.02682 0.03334 0.04068 Eigenvalues --- 0.04070 0.05324 0.05359 0.08987 0.09165 Eigenvalues --- 0.12639 0.12639 0.15447 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16084 0.20735 0.21946 Eigenvalues --- 0.22000 0.23423 0.27438 0.28519 0.30016 Eigenvalues --- 0.36862 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37255 0.37593 Eigenvalues --- 0.53930 0.60547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.23018330D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81105 0.22206 -0.03311 Iteration 1 RMS(Cart)= 0.01280103 RMS(Int)= 0.00012291 Iteration 2 RMS(Cart)= 0.00018280 RMS(Int)= 0.00003524 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003524 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R2 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R3 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R4 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R5 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R6 2.92660 0.00183 -0.00122 0.00614 0.00492 2.93153 R7 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R8 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R9 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R10 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R11 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R12 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 R13 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 R14 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 R15 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 A1 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A2 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A3 2.18214 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A4 1.91126 -0.00013 -0.00143 0.00303 0.00160 1.91287 A5 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A6 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A7 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A8 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A9 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A10 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A11 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A12 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A13 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A14 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A15 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287 A16 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A17 2.18215 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A18 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A19 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A20 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A21 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 A22 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A23 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A24 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 D1 -0.96024 -0.00032 -0.01978 0.00223 -0.01756 -0.97780 D2 -3.02204 -0.00042 -0.01739 -0.00460 -0.02200 -3.04403 D3 1.14104 -0.00029 -0.01981 0.00250 -0.01732 1.12373 D4 2.18007 0.00023 -0.01682 0.02732 0.01051 2.19057 D5 0.11827 0.00013 -0.01442 0.02048 0.00607 0.12434 D6 -2.00184 0.00026 -0.01684 0.02758 0.01075 -1.99108 D7 0.00412 -0.00031 0.00098 -0.00127 -0.00031 0.00381 D8 3.12699 0.00063 0.00675 0.01434 0.02107 -3.13512 D9 -3.13614 -0.00088 -0.00211 -0.02736 -0.02946 3.11759 D10 -0.01327 0.00005 0.00366 -0.01175 -0.00807 -0.02134 D11 1.07148 0.00004 -0.00414 0.00491 0.00077 1.07225 D12 -0.96918 -0.00011 -0.00291 0.00055 -0.00236 -0.97154 D13 -3.07797 -0.00012 -0.00195 -0.00168 -0.00363 -3.08160 D14 -3.10292 0.00004 -0.00510 0.00714 0.00204 -3.10088 D15 1.13961 -0.00010 -0.00387 0.00278 -0.00109 1.13852 D16 -0.96918 -0.00011 -0.00291 0.00055 -0.00236 -0.97154 D17 -1.06225 0.00019 -0.00634 0.01150 0.00517 -1.05709 D18 -3.10292 0.00004 -0.00510 0.00714 0.00204 -3.10088 D19 1.07148 0.00004 -0.00414 0.00491 0.00077 1.07225 D20 1.14104 -0.00029 -0.01981 0.00250 -0.01731 1.12373 D21 -2.00184 0.00026 -0.01684 0.02758 0.01075 -1.99108 D22 -3.02204 -0.00042 -0.01739 -0.00460 -0.02200 -3.04403 D23 0.11827 0.00013 -0.01442 0.02048 0.00607 0.12434 D24 -0.96024 -0.00032 -0.01978 0.00223 -0.01756 -0.97780 D25 2.18007 0.00023 -0.01682 0.02732 0.01051 2.19057 D26 -3.13614 -0.00088 -0.00211 -0.02737 -0.02946 3.11759 D27 -0.01327 0.00005 0.00366 -0.01175 -0.00807 -0.02134 D28 0.00412 -0.00031 0.00098 -0.00127 -0.00031 0.00381 D29 3.12699 0.00063 0.00675 0.01434 0.02108 -3.13512 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.035715 0.001800 NO RMS Displacement 0.012897 0.001200 NO Predicted change in Energy=-8.918592D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965282 3.615589 -1.222924 2 1 0 -0.108801 3.867392 -0.620167 3 6 0 -2.288402 4.145749 -0.727244 4 1 0 -2.456310 3.810630 0.293074 5 1 0 -3.099534 3.764021 -1.336106 6 6 0 -2.322684 5.696414 -0.755258 7 1 0 -2.196844 6.033525 -1.777455 8 1 0 -1.483402 6.075244 -0.177643 9 6 0 -3.613165 6.228699 -0.181893 10 1 0 -3.777648 6.021950 0.862367 11 6 0 -0.803179 2.914591 -2.324958 12 1 0 0.164591 2.578544 -2.645262 13 1 0 -1.632308 2.649122 -2.955080 14 6 0 -4.526940 6.880758 -0.868908 15 1 0 -5.439669 7.220388 -0.417600 16 1 0 -4.401405 7.100418 -1.913404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077163 0.000000 3 C 1.509111 2.199911 0.000000 4 H 2.135288 2.519530 1.086989 0.000000 5 H 2.142399 3.076969 1.083681 1.752181 0.000000 6 C 2.528060 2.874865 1.551298 2.161721 2.162181 7 H 2.769597 3.223565 2.162181 3.048881 2.481993 8 H 2.722309 2.638175 2.161721 2.509303 3.048881 9 C 3.863078 4.248343 2.528059 2.722308 2.769597 10 H 4.248343 4.505604 2.874865 2.638174 3.223565 11 C 1.316114 2.072753 2.504861 3.223325 2.640569 12 H 2.091679 2.415964 3.485987 4.125650 3.711301 13 H 2.092689 3.042544 2.762899 3.546631 2.452922 14 C 4.844797 5.353708 3.537145 3.881159 3.459742 15 H 5.802005 6.300934 4.413589 4.586059 4.273916 16 H 4.942442 5.527329 3.821234 4.413008 3.627629 6 7 8 9 10 6 C 0.000000 7 H 1.083681 0.000000 8 H 1.086989 1.752181 0.000000 9 C 1.509111 2.142399 2.135289 0.000000 10 H 2.199911 3.076969 2.519530 1.077163 0.000000 11 C 3.537145 3.459742 3.881159 4.844797 5.353708 12 H 4.413589 4.273917 4.586059 5.802005 6.300933 13 H 3.821234 3.627629 4.413009 4.942442 5.527329 14 C 2.504861 2.640569 3.223325 1.316114 2.072753 15 H 3.485987 3.711301 4.125650 2.091679 2.415964 16 H 2.762899 2.452922 3.546631 2.092689 3.042544 11 12 13 14 15 11 C 0.000000 12 H 1.073360 0.000000 13 H 1.074700 1.824778 0.000000 14 C 5.631781 6.608702 5.535138 0.000000 15 H 6.608702 7.610317 6.467710 1.073360 0.000000 16 H 5.535138 6.467711 5.344813 1.074700 1.824778 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.929942 -0.350595 0.078521 2 1 0 2.161870 -1.244121 0.633589 3 6 0 0.554924 -0.308449 -0.541932 4 1 0 0.417514 -1.175346 -1.183146 5 1 0 0.446193 0.576420 -1.158008 6 6 0 -0.554924 -0.308450 0.541932 7 1 0 -0.446193 0.576419 1.158009 8 1 0 -0.417514 -1.175348 1.183145 9 6 0 -1.929942 -0.350595 -0.078522 10 1 0 -2.161870 -1.244120 -0.633590 11 6 0 2.815884 0.619986 0.006152 12 1 0 3.774208 0.548914 0.484343 13 1 0 2.618706 1.528486 -0.533042 14 6 0 -2.815884 0.619986 -0.006152 15 1 0 -3.774207 0.548915 -0.484343 16 1 0 -2.618706 1.528485 0.533043 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3517460 1.4261406 1.3802677 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3581617835 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.692591466 A.U. after 10 cycles Convg = 0.2732D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026250 0.000672976 -0.000377707 2 1 -0.000136707 -0.000192350 0.000087024 3 6 -0.000146160 -0.000911771 0.000422876 4 1 -0.000025314 0.000004203 -0.000070691 5 1 0.000100541 -0.000022739 -0.000046113 6 6 0.000386351 0.000927395 0.000148815 7 1 -0.000103745 0.000022528 0.000038481 8 1 -0.000032656 -0.000007974 -0.000067270 9 6 -0.000274828 -0.000689147 -0.000213933 10 1 0.000154071 0.000193483 -0.000045706 11 6 -0.000016669 0.000202441 -0.000199899 12 1 -0.000008076 -0.000222860 0.000116509 13 1 0.000007092 -0.000091439 0.000166992 14 6 -0.000127059 -0.000211813 -0.000142187 15 1 0.000084464 0.000227841 0.000065299 16 1 0.000112445 0.000099226 0.000117511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927395 RMS 0.000280641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000558699 RMS 0.000130256 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= -6.56D-05 DEPred=-8.92D-05 R= 7.36D-01 SS= 1.41D+00 RLast= 7.59D-02 DXNew= 2.5201D+00 2.2774D-01 Trust test= 7.36D-01 RLast= 7.59D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00237 0.00239 0.01260 0.01677 Eigenvalues --- 0.02676 0.02681 0.02681 0.03854 0.04084 Eigenvalues --- 0.04224 0.05199 0.05367 0.08968 0.09141 Eigenvalues --- 0.12530 0.12626 0.14603 0.15996 0.16000 Eigenvalues --- 0.16000 0.16017 0.16035 0.20308 0.21954 Eigenvalues --- 0.22001 0.23439 0.27717 0.28519 0.28936 Eigenvalues --- 0.36564 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37255 0.37556 Eigenvalues --- 0.53930 0.60468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.20967842D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80236 0.21941 -0.10375 0.08198 Iteration 1 RMS(Cart)= 0.01599674 RMS(Int)= 0.00012559 Iteration 2 RMS(Cart)= 0.00022321 RMS(Int)= 0.00001042 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001042 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R2 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R3 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R4 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R5 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R6 2.93153 0.00056 -0.00086 0.00269 0.00184 2.93336 R7 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R8 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R9 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R10 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R11 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R12 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 R13 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 R14 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 R15 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 A1 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A2 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A3 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A4 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A5 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A6 1.94401 -0.00020 0.00046 -0.00047 -0.00002 1.94399 A7 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A8 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A9 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A10 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A11 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A12 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A13 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A14 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A15 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A16 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A17 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A18 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A19 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A20 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A21 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 A22 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A23 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A24 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 D1 -0.97780 0.00009 -0.01470 0.00050 -0.01420 -0.99200 D2 -3.04403 0.00007 -0.01450 0.00073 -0.01377 -3.05780 D3 1.12373 0.00009 -0.01450 0.00123 -0.01327 1.11045 D4 2.19057 -0.00013 -0.02283 -0.00050 -0.02334 2.16723 D5 0.12434 -0.00015 -0.02264 -0.00027 -0.02291 0.10143 D6 -1.99108 -0.00013 -0.02264 0.00022 -0.02242 -2.01350 D7 0.00381 0.00010 -0.00006 -0.00032 -0.00039 0.00342 D8 -3.13512 -0.00025 -0.00584 0.00013 -0.00572 -3.14083 D9 3.11759 0.00033 0.00839 0.00071 0.00911 3.12669 D10 -0.02134 -0.00003 0.00262 0.00116 0.00378 -0.01756 D11 1.07225 -0.00001 -0.00075 -0.00621 -0.00696 1.06529 D12 -0.97154 -0.00007 -0.00104 -0.00692 -0.00796 -0.97950 D13 -3.08160 -0.00012 -0.00126 -0.00734 -0.00860 -3.09020 D14 -3.10088 0.00004 -0.00053 -0.00580 -0.00633 -3.10720 D15 1.13852 -0.00003 -0.00082 -0.00650 -0.00733 1.13119 D16 -0.97154 -0.00007 -0.00104 -0.00692 -0.00796 -0.97950 D17 -1.05709 0.00010 -0.00024 -0.00509 -0.00533 -1.06241 D18 -3.10088 0.00004 -0.00053 -0.00580 -0.00633 -3.10720 D19 1.07225 -0.00001 -0.00075 -0.00621 -0.00696 1.06529 D20 1.12373 0.00009 -0.01450 0.00123 -0.01327 1.11045 D21 -1.99108 -0.00013 -0.02264 0.00022 -0.02242 -2.01350 D22 -3.04403 0.00007 -0.01450 0.00074 -0.01377 -3.05780 D23 0.12434 -0.00015 -0.02264 -0.00027 -0.02291 0.10143 D24 -0.97780 0.00009 -0.01470 0.00050 -0.01420 -0.99200 D25 2.19057 -0.00013 -0.02283 -0.00050 -0.02334 2.16723 D26 3.11759 0.00033 0.00839 0.00071 0.00911 3.12669 D27 -0.02134 -0.00003 0.00262 0.00116 0.00378 -0.01756 D28 0.00381 0.00010 -0.00006 -0.00032 -0.00039 0.00342 D29 -3.13512 -0.00025 -0.00584 0.00013 -0.00571 -3.14083 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.052520 0.001800 NO RMS Displacement 0.015991 0.001200 NO Predicted change in Energy=-1.101857D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.959951 3.623688 -1.231238 2 1 0 -0.100648 3.889498 -0.638917 3 6 0 -2.283778 4.145357 -0.728476 4 1 0 -2.445841 3.806374 0.291357 5 1 0 -3.094304 3.760067 -1.335803 6 6 0 -2.326809 5.696839 -0.752837 7 1 0 -2.200366 6.037590 -1.773694 8 1 0 -1.492040 6.079619 -0.171568 9 6 0 -3.622673 6.220328 -0.183521 10 1 0 -3.796308 5.999160 0.856112 11 6 0 -0.802550 2.905647 -2.323050 12 1 0 0.164452 2.569316 -2.645466 13 1 0 -1.635886 2.621956 -2.939333 14 6 0 -4.526193 6.889791 -0.867541 15 1 0 -5.439897 7.229592 -0.418271 16 1 0 -4.388190 7.128211 -1.906216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076987 0.000000 3 C 1.509114 2.199896 0.000000 4 H 2.135308 2.524332 1.086845 0.000000 5 H 2.141261 3.076424 1.083627 1.752227 0.000000 6 C 2.528858 2.869712 1.552270 2.162953 2.163327 7 H 2.767637 3.211049 2.163327 3.050085 2.485555 8 H 2.727199 2.636478 2.162953 2.508322 3.050085 9 C 3.863980 4.247919 2.528858 2.727199 2.767637 10 H 4.247919 4.510397 2.869712 2.636478 3.211049 11 C 1.316212 2.072905 2.504713 3.216651 2.637581 12 H 2.091895 2.416485 3.486056 4.119330 3.708450 13 H 2.092354 3.042291 2.761957 3.535001 2.448181 14 C 4.849515 5.351587 3.546786 3.895943 3.473435 15 H 5.808044 6.301785 4.423779 4.602865 4.287339 16 H 4.948748 5.520718 3.835758 4.431325 3.652931 6 7 8 9 10 6 C 0.000000 7 H 1.083627 0.000000 8 H 1.086845 1.752227 0.000000 9 C 1.509114 2.141261 2.135308 0.000000 10 H 2.199896 3.076424 2.524331 1.076987 0.000000 11 C 3.546786 3.473435 3.895943 4.849515 5.351587 12 H 4.423780 4.287339 4.602865 5.808045 6.301785 13 H 3.835759 3.652931 4.431326 4.948748 5.520718 14 C 2.504713 2.637581 3.216651 1.316212 2.072905 15 H 3.486056 3.708450 4.119330 2.091895 2.416485 16 H 2.761957 2.448181 3.535001 2.092354 3.042291 11 12 13 14 15 11 C 0.000000 12 H 1.073389 0.000000 13 H 1.074585 1.824923 0.000000 14 C 5.644239 6.620399 5.555233 0.000000 15 H 6.620399 7.621503 6.485104 1.073389 0.000000 16 H 5.555233 6.485104 5.380413 1.074585 1.824923 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.929851 -0.345847 0.090893 2 1 0 2.156211 -1.231201 0.660814 3 6 0 0.558791 -0.309741 -0.538645 4 1 0 0.428354 -1.178357 -1.178742 5 1 0 0.452832 0.573569 -1.157341 6 6 0 -0.558791 -0.309741 0.538645 7 1 0 -0.452832 0.573568 1.157342 8 1 0 -0.428354 -1.178357 1.178742 9 6 0 -1.929851 -0.345847 -0.090893 10 1 0 -2.156211 -1.231201 -0.660815 11 6 0 2.822120 0.617563 0.000835 12 1 0 3.780485 0.548743 0.479336 13 1 0 2.631688 1.515397 -0.558060 14 6 0 -2.822119 0.617563 -0.000835 15 1 0 -3.780484 0.548743 -0.479336 16 1 0 -2.631687 1.515397 0.558061 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4161109 1.4212904 1.3769493 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2745550435 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.692601805 A.U. after 10 cycles Convg = 0.2311D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116265 -0.000040158 -0.000093780 2 1 0.000009284 0.000011753 0.000034098 3 6 0.000144809 -0.000138253 -0.000105260 4 1 0.000009315 0.000058277 0.000055111 5 1 -0.000023145 0.000047436 -0.000003844 6 6 -0.000179214 0.000136018 0.000023379 7 1 0.000014385 -0.000048007 -0.000017002 8 1 0.000033960 -0.000055460 0.000047871 9 6 0.000013676 0.000033467 -0.000150393 10 1 0.000018072 -0.000009964 0.000031005 11 6 0.000006683 0.000101161 0.000103205 12 1 -0.000008642 -0.000013589 0.000002316 13 1 0.000008758 -0.000003743 -0.000005413 14 6 0.000070943 -0.000096128 0.000081585 15 1 0.000007442 0.000013520 -0.000005179 16 1 -0.000010061 0.000003671 0.000002299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179214 RMS 0.000066806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000127960 RMS 0.000038805 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= -1.03D-05 DEPred=-1.10D-05 R= 9.38D-01 SS= 1.41D+00 RLast= 7.08D-02 DXNew= 2.5201D+00 2.1235D-01 Trust test= 9.38D-01 RLast= 7.08D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00237 0.00244 0.01260 0.01692 Eigenvalues --- 0.02681 0.02681 0.02686 0.03875 0.04085 Eigenvalues --- 0.04498 0.05159 0.05365 0.08970 0.09199 Eigenvalues --- 0.12626 0.12673 0.15256 0.15957 0.15998 Eigenvalues --- 0.16000 0.16000 0.16075 0.20659 0.21954 Eigenvalues --- 0.22000 0.23445 0.27345 0.28519 0.28992 Eigenvalues --- 0.36648 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37265 0.37582 Eigenvalues --- 0.53930 0.60536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.42034265D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80761 0.14674 0.05659 -0.01637 0.00543 Iteration 1 RMS(Cart)= 0.00331421 RMS(Int)= 0.00000560 Iteration 2 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R2 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R3 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R4 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R5 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R6 2.93336 -0.00002 -0.00051 0.00057 0.00006 2.93342 R7 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R8 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R9 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R10 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R11 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R12 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R13 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 R14 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R15 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 A1 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A2 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A3 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A4 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A5 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A6 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A7 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A8 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A9 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A10 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A11 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A12 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A13 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A14 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A15 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A16 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A17 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A18 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A19 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A20 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A21 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 A22 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A23 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A24 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 D1 -0.99200 0.00005 0.00376 0.00028 0.00404 -0.98796 D2 -3.05780 -0.00002 0.00372 -0.00041 0.00332 -3.05448 D3 1.11045 0.00000 0.00358 -0.00023 0.00336 1.11381 D4 2.16723 0.00005 0.00396 0.00036 0.00433 2.17156 D5 0.10143 -0.00002 0.00393 -0.00032 0.00360 0.10504 D6 -2.01350 0.00000 0.00379 -0.00014 0.00364 -2.00986 D7 0.00342 0.00001 0.00003 0.00028 0.00031 0.00373 D8 -3.14083 0.00000 -0.00029 0.00030 0.00001 -3.14083 D9 3.12669 0.00001 -0.00018 0.00019 0.00001 3.12670 D10 -0.01756 0.00000 -0.00051 0.00021 -0.00030 -0.01786 D11 1.06529 0.00001 0.00150 0.00081 0.00230 1.06759 D12 -0.97950 0.00002 0.00173 0.00065 0.00237 -0.97713 D13 -3.09020 0.00003 0.00183 0.00089 0.00272 -3.08747 D14 -3.10720 -0.00001 0.00139 0.00057 0.00195 -3.10525 D15 1.13119 0.00001 0.00162 0.00041 0.00202 1.13321 D16 -0.97950 0.00002 0.00173 0.00065 0.00237 -0.97713 D17 -1.06241 -0.00002 0.00116 0.00073 0.00188 -1.06053 D18 -3.10720 -0.00001 0.00139 0.00057 0.00195 -3.10525 D19 1.06529 0.00001 0.00150 0.00081 0.00230 1.06759 D20 1.11045 0.00000 0.00358 -0.00023 0.00336 1.11381 D21 -2.01350 0.00000 0.00379 -0.00014 0.00364 -2.00986 D22 -3.05780 -0.00002 0.00372 -0.00041 0.00332 -3.05448 D23 0.10143 -0.00002 0.00393 -0.00032 0.00360 0.10504 D24 -0.99200 0.00005 0.00376 0.00028 0.00404 -0.98796 D25 2.16723 0.00005 0.00396 0.00036 0.00433 2.17156 D26 3.12669 0.00001 -0.00018 0.00019 0.00001 3.12670 D27 -0.01756 0.00000 -0.00051 0.00021 -0.00030 -0.01786 D28 0.00342 0.00001 0.00003 0.00028 0.00031 0.00373 D29 -3.14083 0.00000 -0.00029 0.00030 0.00001 -3.14083 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.009205 0.001800 NO RMS Displacement 0.003316 0.001200 NO Predicted change in Energy=-5.428450D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.961042 3.622494 -1.229821 2 1 0 -0.102882 3.885245 -0.634420 3 6 0 -2.284937 4.145299 -0.729133 4 1 0 -2.448429 3.807363 0.290860 5 1 0 -3.095320 3.760797 -1.337156 6 6 0 -2.326468 5.696843 -0.754127 7 1 0 -2.200607 6.036778 -1.775330 8 1 0 -1.490563 6.078558 -0.173717 9 6 0 -3.620921 6.221565 -0.183365 10 1 0 -3.791617 6.003573 0.857462 11 6 0 -0.801895 2.907334 -2.323130 12 1 0 0.165361 2.570064 -2.643793 13 1 0 -1.633997 2.626725 -2.942478 14 6 0 -4.526676 6.888115 -0.867051 15 1 0 -5.439325 7.228940 -0.416418 16 1 0 -4.391664 7.123339 -1.906844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077023 0.000000 3 C 1.508878 2.199537 0.000000 4 H 2.135174 2.522658 1.086884 0.000000 5 H 2.141446 3.076363 1.083630 1.752447 0.000000 6 C 2.528556 2.870636 1.552300 2.162639 2.163176 7 H 2.768189 3.214221 2.163176 3.049729 2.484471 8 H 2.725436 2.636006 2.162639 2.508320 3.049729 9 C 3.863315 4.247169 2.528556 2.725436 2.768189 10 H 4.247169 4.507748 2.870636 2.636006 3.214221 11 C 1.316095 2.072842 2.504555 3.217774 2.638246 12 H 2.091820 2.416451 3.485864 4.120073 3.709069 13 H 2.092276 3.042256 2.762007 3.537185 2.449213 14 C 4.848673 5.351756 3.545060 3.892416 3.471296 15 H 5.807160 6.301226 4.422307 4.599227 4.286039 16 H 4.948075 5.522496 3.833278 4.427388 3.648526 6 7 8 9 10 6 C 0.000000 7 H 1.083630 0.000000 8 H 1.086884 1.752447 0.000000 9 C 1.508878 2.141446 2.135174 0.000000 10 H 2.199537 3.076363 2.522658 1.077023 0.000000 11 C 3.545060 3.471296 3.892416 4.848673 5.351756 12 H 4.422307 4.286039 4.599227 5.807160 6.301226 13 H 3.833278 3.648526 4.427388 4.948075 5.522496 14 C 2.504555 2.638246 3.217774 1.316095 2.072842 15 H 3.485864 3.709069 4.120073 2.091820 2.416451 16 H 2.762007 2.449213 3.537185 2.092276 3.042256 11 12 13 14 15 11 C 0.000000 12 H 1.073388 0.000000 13 H 1.074583 1.824860 0.000000 14 C 5.642763 6.619485 5.552876 0.000000 15 H 6.619485 7.620947 6.483971 1.073388 0.000000 16 H 5.552876 6.483971 5.375575 1.074583 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.929622 -0.346696 0.088656 2 1 0 2.156676 -1.234369 0.654750 3 6 0 0.558159 -0.308680 -0.539322 4 1 0 0.425907 -1.176917 -1.179627 5 1 0 0.451828 0.575194 -1.157152 6 6 0 -0.558159 -0.308680 0.539322 7 1 0 -0.451828 0.575194 1.157152 8 1 0 -0.425907 -1.176917 1.179627 9 6 0 -1.929622 -0.346696 -0.088656 10 1 0 -2.156676 -1.234369 -0.654750 11 6 0 2.821381 0.617345 0.002066 12 1 0 3.780194 0.546835 0.479420 13 1 0 2.630297 1.517448 -0.552937 14 6 0 -2.821381 0.617345 -0.002066 15 1 0 -3.780194 0.546835 -0.479420 16 1 0 -2.630297 1.517448 0.552937 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171206 1.4219922 1.3774987 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2979188950 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687320. SCF Done: E(RHF) = -231.692602353 A.U. after 9 cycles Convg = 0.2366D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025384 0.000014467 0.000006842 2 1 0.000002895 -0.000000389 0.000008582 3 6 0.000026233 -0.000072614 -0.000008753 4 1 -0.000003258 0.000007965 0.000002534 5 1 -0.000002134 0.000009759 0.000008085 6 6 -0.000026035 0.000072621 0.000009230 7 1 0.000007456 -0.000009413 0.000004580 8 1 0.000004245 -0.000007899 -0.000000183 9 6 0.000022945 -0.000014616 -0.000012662 10 1 0.000004087 0.000000838 0.000008044 11 6 0.000016959 -0.000013861 -0.000013742 12 1 -0.000002488 0.000002829 -0.000003139 13 1 -0.000002057 -0.000003766 -0.000003412 14 6 -0.000021944 0.000013552 0.000001862 15 1 -0.000000446 -0.000003027 -0.000003840 16 1 -0.000001073 0.000003555 -0.000004030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072621 RMS 0.000018244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000055822 RMS 0.000009844 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= -5.48D-07 DEPred=-5.43D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.46D-02 DXMaxT set to 1.50D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00237 0.00254 0.01260 0.01690 Eigenvalues --- 0.02681 0.02681 0.02714 0.03889 0.04087 Eigenvalues --- 0.04508 0.05184 0.05367 0.08671 0.08967 Eigenvalues --- 0.12624 0.12657 0.15166 0.15926 0.15998 Eigenvalues --- 0.16000 0.16000 0.16052 0.20351 0.21955 Eigenvalues --- 0.22000 0.23349 0.26609 0.28519 0.30352 Eigenvalues --- 0.36618 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37251 0.37580 Eigenvalues --- 0.53930 0.62462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.37409211D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04952 -0.05057 0.00186 0.00092 -0.00173 Iteration 1 RMS(Cart)= 0.00045908 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R2 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R3 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R4 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R5 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R6 2.93342 0.00006 0.00002 0.00022 0.00024 2.93366 R7 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R8 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R9 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R10 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R11 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R12 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R13 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R14 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R15 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 A1 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A2 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A3 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A4 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A5 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A6 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A7 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A8 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A9 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A10 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A11 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A12 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A13 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A14 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A15 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A16 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A17 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A18 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A19 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A20 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A21 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 A22 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A23 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A24 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 D1 -0.98796 0.00001 0.00046 0.00023 0.00070 -0.98726 D2 -3.05448 0.00000 0.00040 0.00017 0.00057 -3.05391 D3 1.11381 0.00000 0.00043 0.00019 0.00062 1.11443 D4 2.17156 0.00000 0.00049 0.00019 0.00068 2.17224 D5 0.10504 0.00000 0.00043 0.00013 0.00056 0.10559 D6 -2.00986 0.00000 0.00045 0.00015 0.00060 -2.00925 D7 0.00373 0.00000 0.00001 -0.00016 -0.00015 0.00358 D8 -3.14083 0.00000 -0.00004 -0.00007 -0.00011 -3.14093 D9 3.12670 0.00000 -0.00002 -0.00011 -0.00013 3.12657 D10 -0.01786 0.00000 -0.00006 -0.00003 -0.00009 -0.01795 D11 1.06759 0.00000 0.00016 -0.00040 -0.00024 1.06736 D12 -0.97713 0.00000 0.00016 -0.00030 -0.00015 -0.97728 D13 -3.08747 0.00000 0.00017 -0.00033 -0.00017 -3.08764 D14 -3.10525 0.00000 0.00015 -0.00037 -0.00021 -3.10546 D15 1.13321 0.00001 0.00015 -0.00027 -0.00013 1.13309 D16 -0.97713 0.00000 0.00016 -0.00030 -0.00015 -0.97728 D17 -1.06053 -0.00001 0.00016 -0.00047 -0.00030 -1.06083 D18 -3.10525 0.00000 0.00015 -0.00037 -0.00021 -3.10546 D19 1.06759 0.00000 0.00016 -0.00040 -0.00024 1.06736 D20 1.11381 0.00000 0.00043 0.00019 0.00062 1.11443 D21 -2.00986 0.00000 0.00045 0.00015 0.00060 -2.00925 D22 -3.05448 0.00000 0.00040 0.00017 0.00057 -3.05391 D23 0.10504 0.00000 0.00043 0.00013 0.00056 0.10559 D24 -0.98796 0.00001 0.00046 0.00023 0.00070 -0.98726 D25 2.17156 0.00000 0.00049 0.00019 0.00068 2.17224 D26 3.12670 0.00000 -0.00002 -0.00011 -0.00013 3.12657 D27 -0.01786 0.00000 -0.00006 -0.00003 -0.00009 -0.01795 D28 0.00373 0.00000 0.00001 -0.00016 -0.00015 0.00358 D29 -3.14083 0.00000 -0.00004 -0.00007 -0.00011 -3.14093 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001374 0.001800 YES RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-2.090824D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.077 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5089 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3161 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0869 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0836 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5523 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0869 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5089 -DE/DX = 0.0 ! ! R10 R(9,10) 1.077 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3161 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0734 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.5396 -DE/DX = 0.0 ! ! A2 A(2,1,11) 119.6999 -DE/DX = 0.0 ! ! A3 A(3,1,11) 124.7526 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.6125 -DE/DX = 0.0 ! ! A5 A(1,3,5) 110.3056 -DE/DX = 0.0 ! ! A6 A(1,3,6) 111.3737 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.6829 -DE/DX = 0.0 ! ! A8 A(4,3,6) 108.7752 -DE/DX = 0.0 ! ! A9 A(5,3,6) 109.0027 -DE/DX = 0.0 ! ! A10 A(3,6,7) 109.0027 -DE/DX = 0.0 ! ! A11 A(3,6,8) 108.7752 -DE/DX = 0.0 ! ! A12 A(3,6,9) 111.3737 -DE/DX = 0.0 ! ! A13 A(7,6,8) 107.6829 -DE/DX = 0.0 ! ! A14 A(7,6,9) 110.3056 -DE/DX = 0.0 ! ! A15 A(8,6,9) 109.6125 -DE/DX = 0.0 ! ! A16 A(6,9,10) 115.5396 -DE/DX = 0.0 ! ! A17 A(6,9,14) 124.7526 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.6999 -DE/DX = 0.0 ! ! A19 A(1,11,12) 121.8621 -DE/DX = 0.0 ! ! A20 A(1,11,13) 121.8069 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3308 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8621 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8069 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3308 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -56.6059 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -175.0091 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 63.8164 -DE/DX = 0.0 ! ! D4 D(11,1,3,4) 124.4214 -DE/DX = 0.0 ! ! D5 D(11,1,3,5) 6.0181 -DE/DX = 0.0 ! ! D6 D(11,1,3,6) -115.1563 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) 0.2138 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -179.9561 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) 179.1468 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) -1.0232 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) 61.1685 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) -55.9854 -DE/DX = 0.0 ! ! D13 D(1,3,6,9) -176.8993 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) -177.9177 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) 64.9284 -DE/DX = 0.0 ! ! D16 D(4,3,6,9) -55.9854 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) -60.7638 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) -177.9177 -DE/DX = 0.0 ! ! D19 D(5,3,6,9) 61.1685 -DE/DX = 0.0 ! ! D20 D(3,6,9,10) 63.8164 -DE/DX = 0.0 ! ! D21 D(3,6,9,14) -115.1563 -DE/DX = 0.0 ! ! D22 D(7,6,9,10) -175.0091 -DE/DX = 0.0 ! ! D23 D(7,6,9,14) 6.0181 -DE/DX = 0.0 ! ! D24 D(8,6,9,10) -56.6059 -DE/DX = 0.0 ! ! D25 D(8,6,9,14) 124.4214 -DE/DX = 0.0 ! ! D26 D(6,9,14,15) 179.1468 -DE/DX = 0.0 ! ! D27 D(6,9,14,16) -1.0232 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 0.2138 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -179.9562 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.961042 3.622494 -1.229821 2 1 0 -0.102882 3.885245 -0.634420 3 6 0 -2.284937 4.145299 -0.729133 4 1 0 -2.448429 3.807363 0.290860 5 1 0 -3.095320 3.760797 -1.337156 6 6 0 -2.326468 5.696843 -0.754127 7 1 0 -2.200607 6.036778 -1.775330 8 1 0 -1.490563 6.078558 -0.173717 9 6 0 -3.620921 6.221565 -0.183365 10 1 0 -3.791617 6.003573 0.857462 11 6 0 -0.801895 2.907334 -2.323130 12 1 0 0.165361 2.570064 -2.643793 13 1 0 -1.633997 2.626725 -2.942478 14 6 0 -4.526676 6.888115 -0.867051 15 1 0 -5.439325 7.228940 -0.416418 16 1 0 -4.391664 7.123339 -1.906844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077023 0.000000 3 C 1.508878 2.199537 0.000000 4 H 2.135174 2.522658 1.086884 0.000000 5 H 2.141446 3.076363 1.083630 1.752447 0.000000 6 C 2.528556 2.870636 1.552300 2.162639 2.163176 7 H 2.768189 3.214221 2.163176 3.049729 2.484471 8 H 2.725436 2.636006 2.162639 2.508320 3.049729 9 C 3.863315 4.247169 2.528556 2.725436 2.768189 10 H 4.247169 4.507748 2.870636 2.636006 3.214221 11 C 1.316095 2.072842 2.504555 3.217774 2.638246 12 H 2.091820 2.416451 3.485864 4.120073 3.709069 13 H 2.092276 3.042256 2.762007 3.537185 2.449213 14 C 4.848673 5.351756 3.545060 3.892416 3.471296 15 H 5.807160 6.301226 4.422307 4.599227 4.286039 16 H 4.948075 5.522496 3.833278 4.427388 3.648526 6 7 8 9 10 6 C 0.000000 7 H 1.083630 0.000000 8 H 1.086884 1.752447 0.000000 9 C 1.508878 2.141446 2.135174 0.000000 10 H 2.199537 3.076363 2.522658 1.077023 0.000000 11 C 3.545060 3.471296 3.892416 4.848673 5.351756 12 H 4.422307 4.286039 4.599227 5.807160 6.301226 13 H 3.833278 3.648526 4.427388 4.948075 5.522496 14 C 2.504555 2.638246 3.217774 1.316095 2.072842 15 H 3.485864 3.709069 4.120073 2.091820 2.416451 16 H 2.762007 2.449213 3.537185 2.092276 3.042256 11 12 13 14 15 11 C 0.000000 12 H 1.073388 0.000000 13 H 1.074583 1.824860 0.000000 14 C 5.642763 6.619485 5.552876 0.000000 15 H 6.619485 7.620947 6.483971 1.073388 0.000000 16 H 5.552876 6.483971 5.375575 1.074583 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.929622 -0.346696 0.088656 2 1 0 2.156676 -1.234369 0.654750 3 6 0 0.558159 -0.308680 -0.539322 4 1 0 0.425907 -1.176917 -1.179627 5 1 0 0.451828 0.575194 -1.157152 6 6 0 -0.558159 -0.308680 0.539322 7 1 0 -0.451828 0.575194 1.157152 8 1 0 -0.425907 -1.176917 1.179627 9 6 0 -1.929622 -0.346696 -0.088656 10 1 0 -2.156676 -1.234369 -0.654750 11 6 0 2.821381 0.617345 0.002066 12 1 0 3.780194 0.546835 0.479420 13 1 0 2.630297 1.517448 -0.552937 14 6 0 -2.821381 0.617345 -0.002066 15 1 0 -3.780194 0.546835 -0.479420 16 1 0 -2.630297 1.517448 0.552937 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171206 1.4219922 1.3774987 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15762 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05386 -0.97653 -0.86589 Alpha occ. eigenvalues -- -0.75997 -0.75535 -0.66086 -0.63384 -0.60300 Alpha occ. eigenvalues -- -0.59556 -0.54876 -0.51609 -0.50736 -0.48284 Alpha occ. eigenvalues -- -0.46331 -0.37325 -0.35182 Alpha virt. eigenvalues -- 0.18370 0.19669 0.27888 0.29808 0.30483 Alpha virt. eigenvalues -- 0.30700 0.33669 0.35885 0.36286 0.36852 Alpha virt. eigenvalues -- 0.38330 0.39351 0.43980 0.51374 0.52701 Alpha virt. eigenvalues -- 0.60497 0.60505 0.86232 0.89314 0.93991 Alpha virt. eigenvalues -- 0.95002 0.97505 0.99923 1.01450 1.02003 Alpha virt. eigenvalues -- 1.08618 1.10576 1.12084 1.12153 1.12709 Alpha virt. eigenvalues -- 1.16557 1.19382 1.28794 1.31664 1.34270 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39103 1.41126 1.41353 Alpha virt. eigenvalues -- 1.45482 1.47153 1.62021 1.64192 1.73395 Alpha virt. eigenvalues -- 1.73436 1.79833 1.99839 2.14840 2.23387 Alpha virt. eigenvalues -- 2.53134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.269494 0.397885 0.272591 -0.048110 -0.047386 -0.081859 2 H 0.397885 0.460062 -0.040288 -0.000486 0.002134 -0.000070 3 C 0.272591 -0.040288 5.464907 0.385503 0.389223 0.233633 4 H -0.048110 -0.000486 0.385503 0.512173 -0.022514 -0.050094 5 H -0.047386 0.002134 0.389223 -0.022514 0.488041 -0.042666 6 C -0.081859 -0.000070 0.233633 -0.050094 -0.042666 5.464907 7 H 0.000413 0.000191 -0.042666 0.003074 -0.001121 0.389223 8 H 0.000337 0.001577 -0.050094 -0.000965 0.003074 0.385503 9 C 0.004570 -0.000063 -0.081859 0.000337 0.000413 0.272591 10 H -0.000063 0.000002 -0.000070 0.001577 0.000191 -0.040288 11 C 0.545288 -0.040748 -0.079776 0.000964 0.001737 0.000823 12 H -0.051328 -0.002132 0.002631 -0.000062 0.000057 -0.000068 13 H -0.054735 0.002314 -0.001871 0.000058 0.002201 0.000055 14 C -0.000035 0.000000 0.000823 0.000192 0.000842 -0.079776 15 H 0.000001 0.000000 -0.000068 0.000000 -0.000009 0.002631 16 H -0.000002 0.000000 0.000055 0.000004 0.000054 -0.001871 7 8 9 10 11 12 1 C 0.000413 0.000337 0.004570 -0.000063 0.545288 -0.051328 2 H 0.000191 0.001577 -0.000063 0.000002 -0.040748 -0.002132 3 C -0.042666 -0.050094 -0.081859 -0.000070 -0.079776 0.002631 4 H 0.003074 -0.000965 0.000337 0.001577 0.000964 -0.000062 5 H -0.001121 0.003074 0.000413 0.000191 0.001737 0.000057 6 C 0.389223 0.385503 0.272591 -0.040288 0.000823 -0.000068 7 H 0.488041 -0.022514 -0.047386 0.002134 0.000842 -0.000009 8 H -0.022514 0.512173 -0.048110 -0.000486 0.000192 0.000000 9 C -0.047386 -0.048110 5.269494 0.397885 -0.000035 0.000001 10 H 0.002134 -0.000486 0.397885 0.460062 0.000000 0.000000 11 C 0.000842 0.000192 -0.000035 0.000000 5.194367 0.396082 12 H -0.000009 0.000000 0.000001 0.000000 0.396082 0.466465 13 H 0.000054 0.000004 -0.000002 0.000000 0.399774 -0.021613 14 C 0.001737 0.000964 0.545288 -0.040748 0.000000 0.000000 15 H 0.000057 -0.000062 -0.051328 -0.002132 0.000000 0.000000 16 H 0.002201 0.000058 -0.054735 0.002314 0.000000 0.000000 13 14 15 16 1 C -0.054735 -0.000035 0.000001 -0.000002 2 H 0.002314 0.000000 0.000000 0.000000 3 C -0.001871 0.000823 -0.000068 0.000055 4 H 0.000058 0.000192 0.000000 0.000004 5 H 0.002201 0.000842 -0.000009 0.000054 6 C 0.000055 -0.079776 0.002631 -0.001871 7 H 0.000054 0.001737 0.000057 0.002201 8 H 0.000004 0.000964 -0.000062 0.000058 9 C -0.000002 0.545288 -0.051328 -0.054735 10 H 0.000000 -0.040748 -0.002132 0.002314 11 C 0.399774 0.000000 0.000000 0.000000 12 H -0.021613 0.000000 0.000000 0.000000 13 H 0.468200 0.000000 0.000000 0.000000 14 C 0.000000 5.194367 0.396082 0.399774 15 H 0.000000 0.396082 0.466465 -0.021613 16 H 0.000000 0.399774 -0.021613 0.468200 Mulliken atomic charges: 1 1 C -0.207061 2 H 0.219624 3 C -0.452674 4 H 0.218349 5 H 0.225730 6 C -0.452674 7 H 0.225730 8 H 0.218349 9 C -0.207061 10 H 0.219624 11 C -0.419508 12 H 0.209976 13 H 0.205563 14 C -0.419508 15 H 0.209976 16 H 0.205563 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012563 3 C -0.008595 6 C -0.008595 9 C 0.012563 11 C -0.003969 14 C -0.003969 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 894.9563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2021 Z= 0.0000 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1936 YY= -37.1324 ZZ= -40.7031 XY= 0.0000 XZ= 1.8688 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1839 YY= 1.8773 ZZ= -1.6934 XY= 0.0000 XZ= 1.8688 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0825 ZZZ= 0.0000 XYY= 0.0000 XXY= 4.8092 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.7240 YYZ= 0.0000 XYZ= -5.0254 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.3248 YYYY= -120.6280 ZZZZ= -94.9161 XXXY= 0.0000 XXXZ= 41.5650 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.2332 ZZZY= 0.0000 XXYY= -185.2605 XXZZ= -198.7050 YYZZ= -33.6393 XXYZ= 0.0000 YYXZ= -1.9418 ZZXY= 0.0000 N-N= 2.132979188950D+02 E-N=-9.647767099079D+02 KE= 2.312831321592D+02 1|1|UNPC-CHWS-108|FOpt|RHF|3-21G|C6H10|RR1210|22-Oct-2012|0||# opt hf/ 3-21g geom=connectivity||Anti, planar, parallel||0,1|C,-0.9610416745,3 .6224935035,-1.2298206196|H,-0.1028819721,3.8852451771,-0.6344197687|C ,-2.2849370238,4.1452994304,-0.7291334746|H,-2.4484294988,3.8073625397 ,0.2908598935|H,-3.0953200535,3.7607972339,-1.3371555828|C,-2.32646771 51,5.6968427022,-0.754126612|H,-2.2006065804,6.0367775816,-1.775330181 2|H,-1.4905634607,6.0785584615,-0.1737174843|C,-3.6209212384,6.2215654 847,-0.1833651608|H,-3.7916170226,6.0035727911,0.8574618297|C,-0.80189 49801,2.9073342819,-2.3231302213|H,0.1653613902,2.5700644729,-2.643793 4905|H,-1.6339974402,2.6267245436,-2.9424778016|C,-4.5266756718,6.8881 151399,-0.8670512965|H,-5.4393249562,7.2289403917,-0.4164182152|H,-4.3 916638121,7.1233393043,-1.9068441341||Version=EM64W-G09RevC.01|State=1 -A|HF=-231.6926024|RMSD=2.366e-009|RMSF=1.824e-005|Dipole=0.030792,0.0 020049,0.0732876|Quadrupole=0.8080951,-2.0864663,1.2783712,-0.4799059, 0.2600293,0.296889|PG=C01 [X(C6H10)]||@ THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 22 13:30:52 2012.