Entering Link 1 = C:\G09W\l1.exe PID= 4860. 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 29-Nov-2012 ****************************************** %mem=500MB %chk=\\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\Module 3\1-5-HEXA DIENE_ANTI3.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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -4.5872 0.75074 1.5818 H -5.05098 1.53942 1.02702 H -5.0515 0.37694 2.47039 C -3.41173 0.22529 1.15902 H -2.94794 -0.5634 1.7138 C -2.74348 0.76329 -0.11989 H -3.09076 0.2065 -0.96505 H -2.99383 1.79594 -0.24577 C -1.21511 0.61638 -0.00122 H -0.86783 1.17317 0.84394 H -0.96476 -0.41627 0.12467 C -0.54686 1.15439 -1.28012 H -1.06205 1.10014 -2.21636 C 0.69371 1.69653 -1.21978 H 1.2089 1.75078 -0.28354 H 1.15801 2.07034 -2.10837 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) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 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(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -90.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 90.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0001 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 -4.587195 0.750742 1.581802 2 1 0 -5.050984 1.539422 1.027019 3 1 0 -5.051497 0.376935 2.470392 4 6 0 -3.411731 0.225285 1.159019 5 1 0 -2.947943 -0.563396 1.713801 6 6 0 -2.743484 0.763286 -0.119887 7 1 0 -3.090757 0.206503 -0.965047 8 1 0 -2.993835 1.795942 -0.245771 9 6 0 -1.215107 0.616385 -0.001218 10 1 0 -0.867834 1.173167 0.843942 11 1 0 -0.964756 -0.416271 0.124665 12 6 0 -0.546860 1.154385 -1.280124 13 1 0 -1.062049 1.100139 -2.216360 14 6 0 0.693706 1.696531 -1.219780 15 1 0 1.208895 1.750777 -0.283544 16 1 0 1.158007 2.070338 -2.108371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.003658 3.096368 3.959267 2.148263 2.790944 8 H 2.640315 2.432624 3.691219 2.148263 3.067328 9 C 3.727598 4.077159 4.569911 2.514809 2.708485 10 H 3.815302 4.203142 4.558768 2.732978 2.845902 11 H 4.075197 4.619116 4.778395 2.732978 2.545589 12 C 4.967682 5.075264 5.912915 3.875582 4.204707 13 H 5.193724 5.159853 6.197126 4.204707 4.665845 14 C 6.052379 6.170434 6.954571 4.967682 5.193724 15 H 6.170434 6.399089 6.975967 5.075263 5.159853 16 H 6.954571 6.975967 7.898773 5.912914 6.197126 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 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 2.708485 2.545589 2.845902 2.272510 3.067328 14 C 3.727598 4.075197 3.815302 2.509019 2.640315 15 H 4.077159 4.619116 4.203142 2.691159 2.432624 16 H 4.569910 4.778395 4.558767 3.490808 3.691218 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096368 2.105120 3.052261 1.070000 0.000000 16 H 3.959267 2.105120 2.425200 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 3.023687 0.123051 -0.382708 2 1 0 3.009085 1.087426 -0.846031 3 1 0 3.922865 -0.456931 -0.382707 4 6 0 1.903335 -0.363799 0.204111 5 1 0 1.917937 -1.328173 0.667434 6 6 0 0.609191 0.470942 0.204111 7 1 0 0.582871 1.088146 1.077762 8 1 0 0.582871 1.088146 -0.669540 9 6 0 -0.609191 -0.470942 0.204111 10 1 0 -0.582871 -1.088146 -0.669541 11 1 0 -0.582871 -1.088146 1.077762 12 6 0 -1.903335 0.363798 0.204111 13 1 0 -1.917937 1.328173 0.667435 14 6 0 -3.023687 -0.123051 -0.382708 15 1 0 -3.009085 -1.087425 -0.846032 16 1 0 -3.922865 0.456932 -0.382709 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0999509 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 211.0228520757 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) = -231.680423480 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 5.213507 0.400240 0.393695 0.540279 -0.038747 -0.085221 2 H 0.400240 0.462601 -0.018942 -0.054058 0.001977 -0.001515 3 H 0.393695 -0.018942 0.465166 -0.051098 -0.001298 0.002660 4 C 0.540279 -0.054058 -0.051098 5.279350 0.398170 0.277474 5 H -0.038747 0.001977 -0.001298 0.398170 0.446715 -0.032732 6 C -0.085221 -0.001515 0.002660 0.277474 -0.032732 5.451894 7 H -0.001315 0.000265 -0.000060 -0.046700 0.001077 0.385055 8 H -0.000123 0.001594 0.000062 -0.044267 0.001708 0.390349 9 C 0.002988 0.000022 -0.000073 -0.079922 -0.002079 0.235495 10 H 0.000156 0.000007 -0.000003 0.000213 0.000480 -0.043420 11 H 0.000064 0.000001 0.000001 -0.000954 0.001798 -0.047788 12 C -0.000070 0.000000 0.000000 0.004623 0.000011 -0.079922 13 H -0.000001 0.000000 0.000000 0.000011 0.000002 -0.002079 14 C 0.000000 0.000000 0.000000 -0.000070 -0.000001 0.002988 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000022 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000073 7 8 9 10 11 12 1 C -0.001315 -0.000123 0.002988 0.000156 0.000064 -0.000070 2 H 0.000265 0.001594 0.000022 0.000007 0.000001 0.000000 3 H -0.000060 0.000062 -0.000073 -0.000003 0.000001 0.000000 4 C -0.046700 -0.044267 -0.079922 0.000213 -0.000954 0.004623 5 H 0.001077 0.001708 -0.002079 0.000480 0.001798 0.000011 6 C 0.385055 0.390349 0.235495 -0.043420 -0.047788 -0.079922 7 H 0.500974 -0.022764 -0.047788 0.003161 -0.001736 -0.000954 8 H -0.022764 0.482023 -0.043420 -0.001327 0.003161 0.000213 9 C -0.047788 -0.043420 5.451894 0.390349 0.385055 0.277474 10 H 0.003161 -0.001327 0.390349 0.482023 -0.022764 -0.044267 11 H -0.001736 0.003161 0.385055 -0.022764 0.500974 -0.046700 12 C -0.000954 0.000213 0.277474 -0.044267 -0.046700 5.279350 13 H 0.001798 0.000480 -0.032732 0.001708 0.001077 0.398170 14 C 0.000064 0.000156 -0.085221 -0.000123 -0.001315 0.540279 15 H 0.000001 0.000007 -0.001515 0.001594 0.000265 -0.054058 16 H 0.000001 -0.000003 0.002660 0.000062 -0.000060 -0.051098 13 14 15 16 1 C -0.000001 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000011 -0.000070 0.000000 0.000000 5 H 0.000002 -0.000001 0.000000 0.000000 6 C -0.002079 0.002988 0.000022 -0.000073 7 H 0.001798 0.000064 0.000001 0.000001 8 H 0.000480 0.000156 0.000007 -0.000003 9 C -0.032732 -0.085221 -0.001515 0.002660 10 H 0.001708 -0.000123 0.001594 0.000062 11 H 0.001077 -0.001315 0.000265 -0.000060 12 C 0.398170 0.540279 -0.054058 -0.051098 13 H 0.446715 -0.038747 0.001977 -0.001298 14 C -0.038747 5.213507 0.400240 0.393695 15 H 0.001977 0.400240 0.462601 -0.018942 16 H -0.001298 0.393695 -0.018942 0.465166 Mulliken atomic charges: 1 1 C -0.425453 2 H 0.207809 3 H 0.209889 4 C -0.223050 5 H 0.222919 6 C -0.453186 7 H 0.228921 8 H 0.232151 9 C -0.453186 10 H 0.232151 11 H 0.228921 12 C -0.223050 13 H 0.222919 14 C -0.425453 15 H 0.207809 16 H 0.209889 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007755 4 C -0.000132 6 C 0.007886 9 C 0.007886 12 C -0.000132 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= 1.4851 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= -196.3023 XXZZ= -218.3433 YYZZ= -28.2538 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.3463 N-N= 2.110228520757D+02 E-N=-9.601092190709D+02 KE= 2.311245366608D+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 0.046996785 -0.025654383 -0.009839248 2 1 -0.004222407 0.002026714 0.002357415 3 1 -0.005173012 0.002501584 0.000936853 4 6 -0.049604967 0.035405872 -0.002045650 5 1 0.003732141 -0.002943708 -0.001692090 6 6 0.007348134 -0.018069892 0.031701518 7 1 -0.003399166 -0.005149314 -0.009421894 8 1 -0.003859729 0.007994748 -0.002301912 9 6 -0.007678690 0.012648686 -0.034154796 10 1 0.004537652 0.003122593 0.007332891 11 1 0.002428313 -0.010771716 0.002217083 12 6 0.052779329 0.016650539 0.025603000 13 1 -0.004083519 -0.002818524 -0.000915518 14 6 -0.049745963 -0.019427745 -0.010562059 15 1 0.004508635 0.002666703 -0.000233468 16 1 0.005436464 0.001817844 0.001017874 ------------------------------------------------------------------- Cartesian Forces: Max 0.052779329 RMS 0.018669685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042847567 RMS 0.009129283 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=-1.52241046D-02 EMin= 2.36824060D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04859797 RMS(Int)= 0.00198804 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 0.00210 0.00000 0.00542 0.00542 2.02743 R2 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R3 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R4 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R5 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R6 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R7 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R8 2.91018 0.00700 0.00000 0.02331 0.02331 2.93349 R9 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R10 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R11 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R12 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R13 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R14 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R15 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 A1 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 A2 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A3 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A4 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A5 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A6 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A7 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A8 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A9 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A10 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A11 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90136 A12 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A13 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A14 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90135 A15 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A16 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A17 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A18 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A19 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A20 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A21 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A22 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A23 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A24 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 D1 -3.14159 -0.00043 0.00000 -0.00948 -0.00945 3.13214 D2 0.00000 -0.00054 0.00000 -0.01345 -0.01348 -0.01348 D3 0.00000 -0.00027 0.00000 -0.00583 -0.00580 -0.00580 D4 3.14159 -0.00038 0.00000 -0.00979 -0.00982 3.13177 D5 -1.57080 0.00090 0.00000 -0.02532 -0.02536 -1.59616 D6 0.52360 -0.00247 0.00000 -0.06065 -0.06055 0.46305 D7 2.61799 -0.00065 0.00000 -0.04340 -0.04351 2.57448 D8 1.57080 0.00079 0.00000 -0.02928 -0.02929 1.54151 D9 -2.61799 -0.00257 0.00000 -0.06461 -0.06448 -2.68247 D10 -0.52360 -0.00076 0.00000 -0.04737 -0.04744 -0.57104 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 0.00000 -0.00054 0.00000 -0.01345 -0.01348 -0.01348 D27 -3.14159 -0.00038 0.00000 -0.00979 -0.00982 3.13177 D28 3.14159 -0.00043 0.00000 -0.00948 -0.00945 3.13214 D29 0.00000 -0.00027 0.00000 -0.00583 -0.00580 -0.00580 Item Value Threshold Converged? Maximum Force 0.042848 0.000450 NO RMS Force 0.009129 0.000300 NO Maximum Displacement 0.167180 0.001800 NO RMS Displacement 0.048375 0.001200 NO Predicted change in Energy=-8.187808D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.585763 0.748295 1.598490 2 1 0 -5.058117 1.579278 1.111254 3 1 0 -5.058289 0.348345 2.474816 4 6 0 -3.463930 0.243142 1.136187 5 1 0 -3.007398 -0.583235 1.648144 6 6 0 -2.750972 0.757723 -0.108964 7 1 0 -3.101160 0.201477 -0.972617 8 1 0 -3.006296 1.800282 -0.246461 9 6 0 -1.207728 0.620167 -0.012947 10 1 0 -0.855043 1.174236 0.847079 11 1 0 -0.955270 -0.426281 0.125430 12 6 0 -0.494223 1.143714 -1.254041 13 1 0 -1.007960 1.031975 -2.190528 14 6 0 0.692797 1.707572 -1.232579 15 1 0 1.223853 1.839245 -0.309708 16 1 0 1.162074 2.054239 -2.133017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072870 0.000000 3 H 1.072934 1.836980 0.000000 4 C 1.314311 2.080220 2.084460 0.000000 5 H 2.065592 3.028227 2.399454 1.073974 0.000000 6 C 2.506381 2.736203 3.488154 1.524304 2.225163 7 H 3.018881 3.173411 3.966953 2.140184 2.737326 8 H 2.646741 2.470264 3.704611 2.132095 3.044779 9 C 3.744899 4.124224 4.592349 2.559903 2.728775 10 H 3.829401 4.230801 4.582455 2.785105 2.891892 11 H 4.090233 4.671988 4.791077 2.786239 2.560180 12 C 5.003397 5.158824 5.947073 3.917062 4.209641 13 H 5.218985 5.254054 6.215943 4.209641 4.619747 14 C 6.066165 6.211524 6.976192 5.003397 5.218985 15 H 6.211524 6.445919 7.031477 5.158825 5.254054 16 H 6.976193 7.031477 7.926860 5.947073 6.215943 6 7 8 9 10 6 C 0.000000 7 H 1.085328 0.000000 8 H 1.082139 1.758544 0.000000 9 C 1.552335 2.163643 2.163804 0.000000 10 H 2.163804 3.050015 2.493121 1.082139 0.000000 11 H 2.163643 2.490910 3.050015 1.085328 1.758544 12 C 2.559903 2.786239 2.785105 1.524304 2.132095 13 H 2.728775 2.560180 2.891892 2.225163 3.044779 14 C 3.744899 4.090233 3.829401 2.506381 2.646741 15 H 4.124224 4.671988 4.230801 2.736203 2.470264 16 H 4.592349 4.791077 4.582455 3.488154 3.704611 11 12 13 14 15 11 H 0.000000 12 C 2.140185 0.000000 13 H 2.737326 1.073974 0.000000 14 C 3.018881 1.314311 2.065592 0.000000 15 H 3.173411 2.080220 3.028227 1.072870 0.000000 16 H 3.966953 2.084460 2.399454 1.072934 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 3.031428 0.100163 -0.385759 2 1 0 3.052853 1.033227 -0.914893 3 1 0 3.934433 -0.478553 -0.356471 4 6 0 1.932579 -0.317780 0.201834 5 1 0 1.936043 -1.259862 0.717479 6 6 0 0.623218 0.462639 0.206762 7 1 0 0.591910 1.095810 1.087700 8 1 0 0.595454 1.095147 -0.670841 9 6 0 -0.623218 -0.462639 0.206762 10 1 0 -0.595454 -1.095147 -0.670841 11 1 0 -0.591910 -1.095811 1.087699 12 6 0 -1.932579 0.317780 0.201834 13 1 0 -1.936043 1.259862 0.717479 14 6 0 -3.031428 -0.100163 -0.385759 15 1 0 -3.052853 -1.033227 -0.914893 16 1 0 -3.934433 0.478552 -0.356471 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6799308 1.2947869 1.2732418 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 211.3483125841 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 0.001547053 -0.000181150 0.000734164 2 1 -0.002663028 0.001085788 0.001559562 3 1 -0.001770704 0.001225867 -0.000367377 4 6 0.004125516 0.002111371 -0.004632631 5 1 0.001427013 -0.002442455 -0.000987560 6 6 0.002199313 -0.002203262 0.006403209 7 1 0.000262042 -0.000022877 -0.001329555 8 1 -0.000646299 0.000882871 -0.002991608 9 6 -0.002115716 0.003574437 -0.005782709 10 1 0.000594798 -0.001727461 0.002609404 11 1 -0.000323450 -0.000984260 0.000873779 12 6 -0.004098607 -0.001670336 0.004832223 13 1 -0.001709824 -0.002195224 -0.001111157 14 6 -0.001522257 0.000587242 -0.000550369 15 1 0.002827423 0.001610389 -0.000339455 16 1 0.001866726 0.000349061 0.001080080 ------------------------------------------------------------------- Cartesian Forces: Max 0.006403209 RMS 0.002354372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004871723 RMS 0.001852889 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 8.2455D-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=-2.57020253D-03 EMin= 2.34630993D-03 Quartic linear search produced a step of 0.05576. Iteration 1 RMS(Cart)= 0.12253939 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 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 R2 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 R3 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R4 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R5 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R6 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R7 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R8 2.93349 -0.00431 0.00130 -0.01501 -0.01371 2.91978 R9 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R10 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R11 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R12 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R13 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R14 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 R15 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 A1 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 A2 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A3 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A4 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A5 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A6 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A7 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A8 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A9 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A10 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A11 1.90136 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A12 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A13 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A14 1.90135 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A15 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A16 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A17 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A18 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A19 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A20 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A21 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A22 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A23 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A24 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 D1 3.13214 -0.00005 -0.00053 0.00231 0.00184 3.13398 D2 -0.01348 -0.00028 -0.00075 -0.01349 -0.01431 -0.02778 D3 -0.00580 -0.00019 -0.00032 -0.00302 -0.00328 -0.00907 D4 3.13177 -0.00043 -0.00055 -0.01882 -0.01943 3.11234 D5 -1.59616 -0.00095 -0.00141 -0.15221 -0.15368 -1.74984 D6 0.46305 -0.00058 -0.00338 -0.15420 -0.15760 0.30544 D7 2.57448 -0.00054 -0.00243 -0.14343 -0.14591 2.42857 D8 1.54151 -0.00117 -0.00163 -0.16758 -0.16918 1.37233 D9 -2.68247 -0.00080 -0.00360 -0.16956 -0.17310 -2.85557 D10 -0.57104 -0.00076 -0.00265 -0.15880 -0.16141 -0.73244 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 -0.01348 -0.00028 -0.00075 -0.01349 -0.01431 -0.02778 D27 3.13177 -0.00043 -0.00055 -0.01881 -0.01943 3.11235 D28 3.13214 -0.00005 -0.00053 0.00230 0.00184 3.13398 D29 -0.00580 -0.00019 -0.00032 -0.00302 -0.00328 -0.00907 Item Value Threshold Converged? Maximum Force 0.004872 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.435596 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 -4.519815 0.804995 1.633237 2 1 0 -4.914436 1.734331 1.264085 3 1 0 -5.021230 0.378506 2.480859 4 6 0 -3.481235 0.220660 1.077349 5 1 0 -3.111396 -0.706935 1.481407 6 6 0 -2.746554 0.741909 -0.139174 7 1 0 -3.077414 0.193641 -1.018791 8 1 0 -2.988645 1.788319 -0.294044 9 6 0 -1.215094 0.587630 -0.004618 10 1 0 -0.875965 1.132546 0.870382 11 1 0 -0.981769 -0.463598 0.151172 12 6 0 -0.481980 1.083178 -1.232771 13 1 0 -0.924700 0.815592 -2.177690 14 6 0 0.634564 1.777385 -1.210075 15 1 0 1.103683 2.069753 -0.288059 16 1 0 1.128563 2.082259 -2.112732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075018 0.000000 3 H 1.073207 1.824885 0.000000 4 C 1.314955 2.092878 2.089579 0.000000 5 H 2.071866 3.042690 2.413411 1.077254 0.000000 6 C 2.507962 2.766541 3.488665 1.513732 2.204210 7 H 3.080183 3.310573 4.007511 2.134854 2.657665 8 H 2.650626 2.477771 3.717399 2.140307 3.064895 9 C 3.694726 4.075495 4.550604 2.537856 2.734983 10 H 3.737228 4.101998 4.510591 2.767996 2.958748 11 H 4.040249 4.640618 4.738547 2.751971 2.522707 12 C 4.959385 5.128836 5.906979 3.882798 4.181518 13 H 5.239096 5.348634 6.218897 4.181518 4.526446 14 C 5.966371 6.075748 6.896945 4.959385 5.239096 15 H 6.075748 6.224099 6.931218 5.128836 5.348635 16 H 6.896945 6.931217 7.862811 5.906979 6.218897 6 7 8 9 10 6 C 0.000000 7 H 1.088022 0.000000 8 H 1.085157 1.753891 0.000000 9 C 1.545082 2.156852 2.161227 0.000000 10 H 2.161227 3.049081 2.499868 1.085157 0.000000 11 H 2.156852 2.488474 3.049081 1.088022 1.753891 12 C 2.537856 2.751971 2.767996 1.513732 2.140307 13 H 2.734982 2.522706 2.958748 2.204210 3.064895 14 C 3.694726 4.040249 3.737228 2.507962 2.650626 15 H 4.075495 4.640618 4.101998 2.766541 2.477771 16 H 4.550604 4.738546 4.510590 3.488665 3.717399 11 12 13 14 15 11 H 0.000000 12 C 2.134854 0.000000 13 H 2.657665 1.077254 0.000000 14 C 3.080183 1.314955 2.071866 0.000000 15 H 3.310574 2.092878 3.042690 1.075018 0.000000 16 H 4.007511 2.089579 2.413411 1.073207 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 2.982212 0.076210 -0.455878 2 1 0 2.974296 0.915651 -1.127400 3 1 0 3.903110 -0.470827 -0.389031 4 6 0 1.923601 -0.262278 0.246885 5 1 0 1.969623 -1.114794 0.903828 6 6 0 0.604803 0.480659 0.232759 7 1 0 0.544482 1.118778 1.111939 8 1 0 0.553229 1.120836 -0.641929 9 6 0 -0.604803 -0.480660 0.232758 10 1 0 -0.553229 -1.120836 -0.641931 11 1 0 -0.544482 -1.118779 1.111937 12 6 0 -1.923601 0.262277 0.246886 13 1 0 -1.969623 1.114793 0.903830 14 6 0 -2.982212 -0.076210 -0.455878 15 1 0 -2.974296 -0.915649 -1.127401 16 1 0 -3.903110 0.470828 -0.389031 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4937522 1.3154422 1.3105109 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 212.0453771707 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 -0.000523071 0.001237899 0.001230223 2 1 0.000052981 -0.000329974 0.000013497 3 1 0.000125015 0.000218418 0.000354341 4 6 0.001257961 -0.000873614 -0.002357072 5 1 -0.000703301 -0.000414293 -0.000581601 6 6 -0.001084881 0.001447451 0.001188631 7 1 0.000358252 -0.000192742 0.000313179 8 1 -0.000446240 -0.000808366 -0.000660693 9 6 0.001278570 0.001728675 0.000248681 10 1 0.000331745 -0.001069265 -0.000189002 11 1 -0.000361200 0.000144463 -0.000335020 12 6 -0.001446044 -0.002210427 0.000961421 13 1 0.000630617 -0.000777899 0.000042100 14 6 0.000700930 0.001679339 0.000089907 15 1 -0.000085324 -0.000200680 -0.000253627 16 1 -0.000086008 0.000421017 -0.000064966 ------------------------------------------------------------------- Cartesian Forces: Max 0.002357072 RMS 0.000884209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001448639 RMS 0.000506107 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=-1.35698989D-03 EMin= 1.28323446D-03 Quartic linear search produced a step of 0.82903. Iteration 1 RMS(Cart)= 0.15709833 RMS(Int)= 0.03593913 Iteration 2 RMS(Cart)= 0.06572690 RMS(Int)= 0.00202378 Iteration 3 RMS(Cart)= 0.00318543 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 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 R2 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 R3 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R4 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R5 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R6 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R7 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R8 2.91978 0.00103 -0.01136 0.01167 0.00031 2.92009 R9 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R10 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R11 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R12 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R13 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R14 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 R15 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 A1 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 A2 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A3 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A4 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A5 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A6 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A7 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A8 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A9 1.95702 -0.00047 -0.00704 0.00200 -0.00505 1.95197 A10 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A11 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A12 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A13 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A14 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A15 1.95702 -0.00047 -0.00704 0.00200 -0.00506 1.95197 A16 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A17 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A18 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A19 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A20 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A21 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A22 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A23 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A24 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 D1 3.13398 -0.00005 0.00153 -0.01304 -0.01150 3.12248 D2 -0.02778 0.00027 -0.01186 0.03031 0.01844 -0.00935 D3 -0.00907 0.00019 -0.00272 0.00253 -0.00018 -0.00925 D4 3.11234 0.00051 -0.01611 0.04587 0.02976 -3.14108 D5 -1.74984 -0.00080 -0.12740 -0.16293 -0.29035 -2.04018 D6 0.30544 -0.00091 -0.13066 -0.16492 -0.29559 0.00986 D7 2.42857 -0.00088 -0.12096 -0.16630 -0.28726 2.14131 D8 1.37233 -0.00050 -0.14025 -0.12131 -0.26156 1.11077 D9 -2.85557 -0.00060 -0.14351 -0.12330 -0.26680 -3.12238 D10 -0.73244 -0.00058 -0.13381 -0.12467 -0.25847 -0.99092 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 -0.25848 -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 -0.02778 0.00027 -0.01186 0.03031 0.01844 -0.00935 D27 3.11235 0.00051 -0.01610 0.04587 0.02976 -3.14108 D28 3.13398 -0.00005 0.00153 -0.01303 -0.01150 3.12248 D29 -0.00907 0.00019 -0.00272 0.00253 -0.00018 -0.00925 Item Value Threshold Converged? Maximum Force 0.001449 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.640385 0.001800 NO RMS Displacement 0.217014 0.001200 NO Predicted change in Energy=-1.876775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.384382 0.893010 1.688430 2 1 0 -4.575559 1.933133 1.493727 3 1 0 -4.923240 0.468384 2.514339 4 6 0 -3.537454 0.186407 0.969832 5 1 0 -3.364692 -0.849901 1.213556 6 6 0 -2.743950 0.704639 -0.200199 7 1 0 -3.043767 0.168475 -1.099339 8 1 0 -2.957842 1.755236 -0.369585 9 6 0 -1.224230 0.517781 0.007932 10 1 0 -0.913368 1.057413 0.896952 11 1 0 -1.021427 -0.537008 0.187110 12 6 0 -0.434474 0.974551 -1.189912 13 1 0 -0.699622 0.495799 -2.119254 14 6 0 0.511367 1.890031 -1.174461 15 1 0 0.797441 2.406135 -0.275511 16 1 0 1.041775 2.176085 -2.063079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075320 0.000000 3 H 1.073686 1.818797 0.000000 4 C 1.316418 2.098375 2.094138 0.000000 5 H 2.074370 3.047945 2.420534 1.078510 0.000000 6 C 2.508669 2.780895 3.489103 1.505718 2.191032 7 H 3.177082 3.490615 4.084242 2.127326 2.547463 8 H 2.648372 2.473982 3.719650 2.142711 3.075484 9 C 3.598809 3.929658 4.468466 2.527066 2.811701 10 H 3.563903 3.812436 4.363711 2.765826 3.122031 11 H 3.950744 4.521138 4.653058 2.732467 2.577282 12 C 4.888075 5.026866 5.841807 3.861885 4.206122 13 H 5.313538 5.490214 6.269760 4.206123 4.474498 14 C 5.758347 5.744380 6.720363 4.888075 5.313538 15 H 5.744380 5.676536 6.653144 5.026866 5.490213 16 H 6.720364 6.653145 7.710409 5.841807 6.269760 6 7 8 9 10 6 C 0.000000 7 H 1.088951 0.000000 8 H 1.085447 1.748637 0.000000 9 C 1.545245 2.158420 2.163151 0.000000 10 H 2.163151 3.051883 2.504186 1.085447 0.000000 11 H 2.158420 2.498502 3.051883 1.088951 1.748637 12 C 2.527066 2.732467 2.765826 1.505718 2.142711 13 H 2.811701 2.577282 3.122031 2.191032 3.075484 14 C 3.598810 3.950744 3.563904 2.508669 2.648372 15 H 3.929658 4.521138 3.812436 2.780895 2.473982 16 H 4.468466 4.653058 4.363711 3.489103 3.719650 11 12 13 14 15 11 H 0.000000 12 C 2.127326 0.000000 13 H 2.547462 1.078510 0.000000 14 C 3.177082 1.316418 2.074370 0.000000 15 H 3.490615 2.098375 3.047945 1.075320 0.000000 16 H 4.084242 2.094138 2.420534 1.073686 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 2.879057 0.572069 0.025945 2 1 0 2.758927 1.427466 0.666398 3 1 0 3.825883 0.495902 -0.474574 4 6 0 1.925567 -0.319525 -0.143979 5 1 0 2.085300 -1.152294 -0.810437 6 6 0 0.573476 -0.285743 0.517756 7 1 0 0.468412 -1.160226 1.158110 8 1 0 0.483463 0.588343 1.154990 9 6 0 -0.573476 -0.285742 -0.517756 10 1 0 -0.483463 0.588344 -1.154989 11 1 0 -0.468412 -1.160226 -1.158110 12 6 0 -1.925567 -0.319525 0.143979 13 1 0 -2.085300 -1.152294 0.810436 14 6 0 -2.879057 0.572069 -0.025945 15 1 0 -2.758927 1.427466 -0.666397 16 1 0 -3.825883 0.495902 0.474574 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3129473 1.3832624 1.3538269 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 212.9139740913 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) = -231.692267177 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 0.000338130 0.001204723 0.001147351 2 1 0.000462821 -0.000692790 -0.001428739 3 1 0.000537622 -0.000874847 -0.000241719 4 6 -0.000414480 -0.001494575 0.001995142 5 1 -0.001277790 0.000610187 -0.000123640 6 6 -0.002820265 0.002460200 -0.003548905 7 1 0.000844364 -0.000077444 0.000638670 8 1 0.000290311 -0.000746650 0.000977466 9 6 0.002889077 -0.001331130 0.004059831 10 1 -0.000319239 0.000272327 -0.001192108 11 1 -0.000817809 0.000512800 -0.000441668 12 6 0.000352267 0.000473474 -0.002457210 13 1 0.001325843 0.000178109 0.000480368 14 6 -0.000162042 0.001682336 0.000159193 15 1 -0.000595163 -0.001476996 0.000446811 16 1 -0.000633648 -0.000699724 -0.000470841 ------------------------------------------------------------------- Cartesian Forces: Max 0.004059831 RMS 0.001361093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002131327 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=-1.04503314D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28166 -0.28166 Iteration 1 RMS(Cart)= 0.10733762 RMS(Int)= 0.00574850 Iteration 2 RMS(Cart)= 0.00786854 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 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 R2 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 R3 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R4 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R5 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R6 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R7 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R8 2.92009 0.00213 0.00009 0.00643 0.00651 2.92660 R9 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R10 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R11 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R12 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R13 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R14 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 R15 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 A1 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 A2 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A3 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A4 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A5 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18215 A6 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A7 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127 A8 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A9 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A10 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A11 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A12 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A13 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A14 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A15 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A16 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A17 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A18 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91126 A19 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A20 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18214 A21 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A22 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A23 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A24 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 D1 3.12248 0.00066 -0.00324 0.03698 0.03372 -3.12699 D2 -0.00935 0.00057 0.00519 0.01740 0.02261 0.01327 D3 -0.00925 0.00007 -0.00005 0.00521 0.00513 -0.00412 D4 -3.14108 -0.00002 0.00838 -0.01438 -0.00597 3.13614 D5 -2.04018 -0.00046 -0.08178 -0.05811 -0.13988 -2.18007 D6 0.00986 0.00018 -0.08325 -0.04489 -0.12813 -0.11827 D7 2.14131 -0.00030 -0.08091 -0.05860 -0.13948 2.00184 D8 1.11077 -0.00054 -0.07367 -0.07683 -0.15053 0.96024 D9 -3.12238 0.00010 -0.07515 -0.06361 -0.13877 3.02204 D10 -0.99092 -0.00038 -0.07280 -0.07731 -0.15012 -1.14104 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 3.10291 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 -0.00935 0.00057 0.00519 0.01740 0.02261 0.01327 D27 -3.14108 -0.00002 0.00838 -0.01438 -0.00597 3.13614 D28 3.12248 0.00066 -0.00324 0.03698 0.03371 -3.12699 D29 -0.00925 0.00007 -0.00005 0.00521 0.00513 -0.00412 Item Value Threshold Converged? Maximum Force 0.002131 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.355163 0.001800 NO RMS Displacement 0.106915 0.001200 NO Predicted change in Energy=-3.230928D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.305205 0.919257 1.718523 2 1 0 -4.387615 1.983303 1.590998 3 1 0 -4.875993 0.494563 2.522449 4 6 0 -3.564709 0.177183 0.923608 5 1 0 -3.520031 -0.888497 1.077749 6 6 0 -2.742543 0.697108 -0.227700 7 1 0 -3.021912 0.173226 -1.139420 8 1 0 -2.936974 1.751821 -0.386502 9 6 0 -1.227644 0.492395 0.020537 10 1 0 -0.935224 1.044614 0.906532 11 1 0 -1.044499 -0.561709 0.218163 12 6 0 -0.410428 0.931141 -1.167507 13 1 0 -0.555336 0.353136 -2.065473 14 6 0 0.436701 1.937748 -1.171083 15 1 0 0.620158 2.530808 -0.293660 16 1 0 0.997832 2.204073 -2.046676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074824 0.000000 3 H 1.073527 1.822762 0.000000 4 C 1.315636 2.093956 2.092006 0.000000 5 H 2.072454 3.043577 2.416330 1.077696 0.000000 6 C 2.505803 2.769155 3.486539 1.507246 2.196094 7 H 3.220441 3.549183 4.117057 2.133243 2.508229 8 H 2.645061 2.463422 3.715170 2.142411 3.074942 9 C 3.540727 3.830740 4.423801 2.525226 2.877429 10 H 3.468691 3.642613 4.294579 2.768920 3.232253 11 H 3.882852 4.420201 4.594104 2.719388 2.640821 12 C 4.847536 4.953222 5.809273 3.858848 4.245219 13 H 5.357298 5.541983 6.303738 4.245220 4.495655 14 C 5.645602 5.559243 6.629455 4.847536 5.357297 15 H 5.559242 5.378613 6.502648 4.953221 5.541983 16 H 6.629456 6.502649 7.635519 5.809273 6.303737 6 7 8 9 10 6 C 0.000000 7 H 1.087995 0.000000 8 H 1.084177 1.751018 0.000000 9 C 1.548692 2.160270 2.161861 0.000000 10 H 2.161861 3.049508 2.485776 1.084177 0.000000 11 H 2.160270 2.508649 3.049508 1.087995 1.751018 12 C 2.525227 2.719389 2.768921 1.507246 2.142411 13 H 2.877429 2.640822 3.232254 2.196094 3.074942 14 C 3.540727 3.882853 3.468691 2.505803 2.645061 15 H 3.830739 4.420201 3.642612 2.769155 2.463422 16 H 4.423802 4.594105 4.294579 3.486539 3.715170 11 12 13 14 15 11 H 0.000000 12 C 2.133243 0.000000 13 H 2.508229 1.077696 0.000000 14 C 3.220441 1.315636 2.072454 0.000000 15 H 3.549184 2.093956 3.043577 1.074824 0.000000 16 H 4.117057 2.092006 2.416330 1.073527 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 2.822790 0.614109 -0.007904 2 1 0 2.636287 1.524954 0.531378 3 1 0 3.789021 0.527060 -0.467558 4 6 0 1.927620 -0.347072 -0.083407 5 1 0 2.159731 -1.250540 -0.623129 6 6 0 0.555722 -0.302451 0.539245 7 1 0 0.420034 -1.169807 1.181906 8 1 0 0.449211 0.580816 1.158870 9 6 0 -0.555722 -0.302451 -0.539244 10 1 0 -0.449210 0.580816 -1.158870 11 1 0 -0.420034 -1.169807 -1.181906 12 6 0 -1.927620 -0.347072 0.083407 13 1 0 -2.159731 -1.250540 0.623128 14 6 0 -2.822790 0.614109 0.007904 15 1 0 -2.636286 1.524955 -0.531377 16 1 0 -3.789021 0.527060 0.467557 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5002105 1.4220087 1.3773747 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 213.3721911050 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) = -231.692525850 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 -0.001308192 0.000674908 -0.000012138 2 1 0.000623290 -0.000090919 -0.000123901 3 1 0.000675901 -0.000180310 0.000306552 4 6 -0.001377052 -0.001590133 -0.000643304 5 1 0.000419307 0.000499949 0.000575892 6 6 -0.001220904 0.000897856 -0.001321652 7 1 0.000147291 0.000138667 0.000668009 8 1 0.000198637 -0.000201650 0.000470859 9 6 0.001243683 -0.000525023 0.001490388 10 1 -0.000196258 0.000240619 -0.000453236 11 1 -0.000101893 0.000605958 -0.000331015 12 6 0.001178666 -0.001662142 -0.000828479 13 1 -0.000339946 0.000801011 0.000012854 14 6 0.001367624 0.000301024 0.000453693 15 1 -0.000634235 -0.000089489 0.000042299 16 1 -0.000675918 0.000179675 -0.000306819 ------------------------------------------------------------------- Cartesian Forces: Max 0.001662142 RMS 0.000752517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001833919 RMS 0.000448557 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=-4.23014013D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81105 0.22206 -0.03311 Iteration 1 RMS(Cart)= 0.01280109 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 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 R2 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 R3 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R4 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R5 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R6 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R7 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R8 2.92660 0.00183 -0.00122 0.00614 0.00492 2.93153 R9 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R10 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R11 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R12 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R13 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R14 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 R15 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 A1 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 A2 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A3 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A4 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A5 2.18215 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A6 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A7 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287 A8 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A9 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A10 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A11 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A12 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A13 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A14 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A15 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A16 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A17 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A18 1.91126 -0.00013 -0.00143 0.00303 0.00160 1.91287 A19 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A20 2.18214 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A21 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A22 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A23 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A24 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 D1 -3.12699 -0.00063 -0.00675 -0.01434 -0.02108 3.13512 D2 0.01327 -0.00005 -0.00366 0.01175 0.00807 0.02134 D3 -0.00412 0.00031 -0.00098 0.00127 0.00031 -0.00381 D4 3.13614 0.00088 0.00211 0.02737 0.02946 -3.11759 D5 -2.18007 -0.00023 0.01682 -0.02732 -0.01051 -2.19057 D6 -0.11827 -0.00013 0.01442 -0.02048 -0.00607 -0.12434 D7 2.00184 -0.00026 0.01684 -0.02758 -0.01075 1.99108 D8 0.96024 0.00032 0.01978 -0.00223 0.01756 0.97780 D9 3.02204 0.00042 0.01739 0.00460 0.02200 3.04403 D10 -1.14104 0.00029 0.01981 -0.00250 0.01731 -1.12373 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 3.10291 -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 0.01327 -0.00005 -0.00366 0.01175 0.00807 0.02134 D27 3.13614 0.00088 0.00211 0.02736 0.02946 -3.11759 D28 -3.12699 -0.00063 -0.00675 -0.01434 -0.02107 3.13512 D29 -0.00412 0.00031 -0.00098 0.00127 0.00031 -0.00381 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.037242 0.001800 NO RMS Displacement 0.012897 0.001200 NO Predicted change in Energy=-8.918498D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.302116 0.925801 1.712388 2 1 0 -4.374896 1.989625 1.578359 3 1 0 -4.856597 0.510472 2.532238 4 6 0 -3.571050 0.174246 0.916861 5 1 0 -3.518189 -0.888123 1.086735 6 6 0 -2.743568 0.691127 -0.234453 7 1 0 -3.019885 0.167511 -1.146056 8 1 0 -2.933383 1.746457 -0.391347 9 6 0 -1.227537 0.483318 0.020475 10 1 0 -0.939556 1.037835 0.905881 11 1 0 -1.047394 -0.570217 0.218363 12 6 0 -0.404731 0.923525 -1.165536 13 1 0 -0.556719 0.360298 -2.071050 14 6 0 0.434011 1.937751 -1.161985 15 1 0 0.607579 2.526766 -0.279989 16 1 0 0.980608 2.223780 -2.040348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074700 0.000000 3 H 1.073360 1.824778 0.000000 4 C 1.316114 2.092689 2.091679 0.000000 5 H 2.072753 3.042544 2.415964 1.077163 0.000000 6 C 2.504861 2.762899 3.485987 1.509111 2.199911 7 H 3.223325 3.546631 4.125650 2.135289 2.519530 8 H 2.640569 2.452922 3.711301 2.142399 3.076969 9 C 3.537145 3.821234 4.413589 2.528059 2.874865 10 H 3.459742 3.627629 4.273916 2.769597 3.223565 11 H 3.881159 4.413008 4.586058 2.722308 2.638174 12 C 4.844797 4.942442 5.802005 3.863078 4.248343 13 H 5.353708 5.527329 6.300933 4.248343 4.505604 14 C 5.631781 5.535138 6.608702 4.844797 5.353708 15 H 5.535138 5.344813 6.467710 4.942442 5.527329 16 H 6.608702 6.467711 7.610317 5.802005 6.300933 6 7 8 9 10 6 C 0.000000 7 H 1.086989 0.000000 8 H 1.083681 1.752181 0.000000 9 C 1.551298 2.161721 2.162181 0.000000 10 H 2.162181 3.048881 2.481993 1.083681 0.000000 11 H 2.161721 2.509303 3.048881 1.086989 1.752181 12 C 2.528060 2.722309 2.769597 1.509111 2.142399 13 H 2.874865 2.638175 3.223565 2.199911 3.076969 14 C 3.537145 3.881159 3.459742 2.504861 2.640569 15 H 3.821234 4.413009 3.627629 2.762899 2.452922 16 H 4.413589 4.586059 4.273917 3.485987 3.711301 11 12 13 14 15 11 H 0.000000 12 C 2.135288 0.000000 13 H 2.519530 1.077163 0.000000 14 C 3.223325 1.316114 2.072753 0.000000 15 H 3.546631 2.092689 3.042544 1.074700 0.000000 16 H 4.125650 2.091679 2.415964 1.073360 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 2.815884 0.619986 -0.006152 2 1 0 2.618706 1.528485 0.533043 3 1 0 3.774207 0.548915 -0.484343 4 6 0 1.929942 -0.350595 -0.078522 5 1 0 2.161870 -1.244120 -0.633590 6 6 0 0.554924 -0.308450 0.541932 7 1 0 0.417514 -1.175348 1.183145 8 1 0 0.446193 0.576418 1.158009 9 6 0 -0.554924 -0.308449 -0.541932 10 1 0 -0.446193 0.576420 -1.158008 11 1 0 -0.417514 -1.175346 -1.183146 12 6 0 -1.929942 -0.350595 0.078521 13 1 0 -2.161870 -1.244121 0.633589 14 6 0 -2.815884 0.619986 0.006152 15 1 0 -2.618706 1.528486 -0.533042 16 1 0 -3.774208 0.548915 0.484343 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3517456 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 213.3581618565 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 0.000198695 0.000115687 0.000168426 2 1 -0.000088833 -0.000104370 -0.000132343 3 1 -0.000213696 -0.000037766 -0.000127361 4 6 0.000644554 0.000130404 0.000404696 5 1 -0.000154517 0.000068990 -0.000186086 6 6 -0.000848571 -0.000037235 -0.000556790 7 1 0.000009204 0.000065650 0.000035502 8 1 -0.000045898 -0.000036346 0.000096559 9 6 0.000814175 -0.000527025 0.000301451 10 1 0.000046359 0.000043880 -0.000093151 11 1 -0.000000904 0.000070515 0.000026122 12 6 -0.000608955 0.000453547 -0.000140440 13 1 0.000152027 -0.000109772 0.000167625 14 6 -0.000178089 0.000221953 -0.000015628 15 1 0.000071706 -0.000176433 0.000005266 16 1 0.000202744 -0.000141679 0.000046151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000848571 RMS 0.000280642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000558693 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= 2.5200D+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=-4.20973660D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80235 0.21942 -0.10375 0.08198 Iteration 1 RMS(Cart)= 0.01599673 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 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 R2 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 R3 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R4 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R5 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R6 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R7 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R8 2.93153 0.00056 -0.00086 0.00269 0.00184 2.93336 R9 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R10 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R11 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R12 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R13 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R14 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 R15 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 A1 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 A2 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A3 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A4 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A5 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A6 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A7 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A8 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A9 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A10 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A11 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A12 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A13 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A14 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A15 1.94401 -0.00020 0.00046 -0.00047 -0.00002 1.94399 A16 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A17 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A18 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A19 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A20 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A21 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A22 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A23 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A24 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 D1 3.13512 0.00025 0.00584 -0.00013 0.00571 3.14083 D2 0.02134 0.00003 -0.00262 -0.00116 -0.00378 0.01756 D3 -0.00381 -0.00010 0.00006 0.00032 0.00039 -0.00342 D4 -3.11759 -0.00033 -0.00839 -0.00071 -0.00911 -3.12669 D5 -2.19057 0.00013 0.02283 0.00050 0.02334 -2.16723 D6 -0.12434 0.00015 0.02264 0.00027 0.02291 -0.10143 D7 1.99108 0.00013 0.02264 -0.00022 0.02242 2.01350 D8 0.97780 -0.00009 0.01470 -0.00050 0.01420 0.99200 D9 3.04403 -0.00007 0.01450 -0.00074 0.01377 3.05780 D10 -1.12373 -0.00009 0.01450 -0.00123 0.01327 -1.11045 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 -0.00073 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 0.02134 0.00003 -0.00262 -0.00116 -0.00378 0.01756 D27 -3.11759 -0.00033 -0.00839 -0.00071 -0.00911 -3.12669 D28 3.13512 0.00025 0.00584 -0.00013 0.00572 3.14083 D29 -0.00381 -0.00010 0.00006 0.00032 0.00039 -0.00342 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.048055 0.001800 NO RMS Displacement 0.015991 0.001200 NO Predicted change in Energy=-1.101871D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.310942 0.925498 1.709929 2 1 0 -4.400325 1.985811 1.559987 3 1 0 -4.865544 0.512206 2.530764 4 6 0 -3.564495 0.174822 0.927808 5 1 0 -3.498773 -0.884693 1.109493 6 6 0 -2.745034 0.688742 -0.230551 7 1 0 -3.026468 0.161924 -1.138566 8 1 0 -2.938437 1.743168 -0.388755 9 6 0 -1.226143 0.484529 0.016043 10 1 0 -0.934747 1.037112 0.901474 11 1 0 -1.041072 -0.568930 0.208927 12 6 0 -0.410688 0.932762 -1.172042 13 1 0 -0.574630 0.381547 -2.082639 14 6 0 0.442639 1.934821 -1.160989 15 1 0 0.631628 2.507943 -0.271861 16 1 0 0.989607 2.222909 -2.038483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074585 0.000000 3 H 1.073389 1.824923 0.000000 4 C 1.316212 2.092354 2.091895 0.000000 5 H 2.072905 3.042291 2.416485 1.076987 0.000000 6 C 2.504713 2.761957 3.486056 1.509114 2.199896 7 H 3.216651 3.535001 4.119330 2.135308 2.524332 8 H 2.637581 2.448181 3.708450 2.141261 3.076424 9 C 3.546785 3.835758 4.423779 2.528858 2.869712 10 H 3.473435 3.652931 4.287339 2.767637 3.211049 11 H 3.895943 4.431325 4.602865 2.727199 2.636478 12 C 4.849515 4.948748 5.808044 3.863980 4.247919 13 H 5.351587 5.520718 6.301785 4.247919 4.510397 14 C 5.644239 5.555233 6.620399 4.849515 5.351587 15 H 5.555233 5.380413 6.485103 4.948748 5.520718 16 H 6.620399 6.485103 7.621503 5.808045 6.301785 6 7 8 9 10 6 C 0.000000 7 H 1.086845 0.000000 8 H 1.083627 1.752227 0.000000 9 C 1.552270 2.162953 2.163327 0.000000 10 H 2.163327 3.050085 2.485555 1.083627 0.000000 11 H 2.162953 2.508322 3.050085 1.086845 1.752227 12 C 2.528858 2.727199 2.767637 1.509114 2.141261 13 H 2.869712 2.636478 3.211049 2.199896 3.076424 14 C 3.546786 3.895943 3.473435 2.504713 2.637581 15 H 3.835759 4.431326 3.652931 2.761957 2.448181 16 H 4.423780 4.602865 4.287339 3.486056 3.708450 11 12 13 14 15 11 H 0.000000 12 C 2.135308 0.000000 13 H 2.524332 1.076987 0.000000 14 C 3.216651 1.316212 2.072905 0.000000 15 H 3.535001 2.092354 3.042291 1.074585 0.000000 16 H 4.119330 2.091895 2.416485 1.073389 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 2.822119 0.617563 -0.000835 2 1 0 2.631687 1.515397 0.558061 3 1 0 3.780484 0.548743 -0.479336 4 6 0 1.929851 -0.345847 -0.090893 5 1 0 2.156211 -1.231201 -0.660815 6 6 0 0.558791 -0.309741 0.538645 7 1 0 0.428354 -1.178358 1.178742 8 1 0 0.452832 0.573568 1.157342 9 6 0 -0.558791 -0.309741 -0.538645 10 1 0 -0.452832 0.573569 -1.157341 11 1 0 -0.428354 -1.178357 -1.178742 12 6 0 -1.929851 -0.345847 0.090893 13 1 0 -2.156211 -1.231201 0.660814 14 6 0 -2.822120 0.617563 0.000835 15 1 0 -2.631688 1.515397 -0.558060 16 1 0 -3.780485 0.548743 0.479336 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4161106 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 213.2745550343 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 0.000097959 -0.000091693 -0.000054092 2 1 -0.000005739 -0.000001929 0.000009129 3 1 -0.000011198 0.000006769 -0.000009680 4 6 -0.000013100 0.000153358 -0.000015320 5 1 0.000009632 -0.000031823 -0.000016786 6 6 -0.000169149 -0.000008700 0.000149928 7 1 0.000055112 -0.000053747 -0.000024384 8 1 0.000051465 0.000011410 -0.000004674 9 6 0.000174072 0.000089517 -0.000113353 10 1 -0.000050210 0.000009164 0.000013987 11 1 -0.000061309 -0.000047896 -0.000021619 12 6 0.000027807 0.000087640 0.000124382 13 1 -0.000013558 -0.000032435 -0.000012297 14 6 -0.000109062 -0.000090701 -0.000028430 15 1 0.000005914 0.000005005 -0.000007745 16 1 0.000011362 -0.000003940 0.000010955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174072 RMS 0.000066806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000127961 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= 2.5200D+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=-2.42034425D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80761 0.14674 0.05659 -0.01637 0.00543 Iteration 1 RMS(Cart)= 0.00331422 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 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 R2 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R3 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R4 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R5 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R6 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R7 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R8 2.93336 -0.00002 -0.00051 0.00057 0.00006 2.93342 R9 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R10 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R11 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R12 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R13 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R14 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 R15 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 A1 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 A2 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A3 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A4 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A5 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A6 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A7 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A8 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A9 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A10 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A11 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A12 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A13 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A14 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A15 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A16 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A17 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A18 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A19 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A20 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A21 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A22 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A23 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A24 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 D1 3.14083 0.00000 0.00029 -0.00030 -0.00001 3.14083 D2 0.01756 0.00000 0.00051 -0.00021 0.00030 0.01786 D3 -0.00342 -0.00001 -0.00003 -0.00028 -0.00031 -0.00373 D4 -3.12669 -0.00001 0.00018 -0.00019 -0.00001 -3.12670 D5 -2.16723 -0.00005 -0.00396 -0.00036 -0.00433 -2.17156 D6 -0.10143 0.00002 -0.00393 0.00032 -0.00360 -0.10504 D7 2.01350 0.00000 -0.00379 0.00014 -0.00364 2.00986 D8 0.99200 -0.00005 -0.00376 -0.00028 -0.00404 0.98796 D9 3.05780 0.00002 -0.00372 0.00041 -0.00332 3.05448 D10 -1.11045 0.00000 -0.00358 0.00023 -0.00336 -1.11381 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 0.01756 0.00000 0.00051 -0.00021 0.00029 0.01786 D27 -3.12669 -0.00001 0.00018 -0.00019 -0.00001 -3.12670 D28 3.14083 0.00000 0.00029 -0.00030 -0.00001 3.14083 D29 -0.00342 -0.00001 -0.00003 -0.00028 -0.00031 -0.00373 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.010335 0.001800 NO RMS Displacement 0.003316 0.001200 NO Predicted change in Energy=-5.428440D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.309453 0.924814 1.710702 2 1 0 -4.396158 1.985843 1.564325 3 1 0 -4.865009 0.510294 2.530270 4 6 0 -3.565389 0.174823 0.925852 5 1 0 -3.502345 -0.885488 1.104024 6 6 0 -2.744828 0.690026 -0.230850 7 1 0 -3.024912 0.163946 -1.139756 8 1 0 -2.937505 1.744697 -0.388321 9 6 0 -1.226232 0.485168 0.017211 10 1 0 -0.935498 1.038533 0.902375 11 1 0 -1.042469 -0.568340 0.211298 12 6 0 -0.409888 0.931208 -1.170789 13 1 0 -0.571410 0.376571 -2.079782 14 6 0 0.441126 1.935102 -1.161945 15 1 0 0.627687 2.511634 -0.274514 16 1 0 0.988859 2.221341 -2.039564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074583 0.000000 3 H 1.073388 1.824860 0.000000 4 C 1.316095 2.092276 2.091820 0.000000 5 H 2.072842 3.042256 2.416451 1.077023 0.000000 6 C 2.504555 2.762007 3.485864 1.508878 2.199537 7 H 3.217774 3.537185 4.120073 2.135174 2.522658 8 H 2.638246 2.449213 3.709069 2.141446 3.076363 9 C 3.545060 3.833278 4.422307 2.528556 2.870636 10 H 3.471296 3.648526 4.286039 2.768189 3.214221 11 H 3.892416 4.427388 4.599227 2.725436 2.636006 12 C 4.848673 4.948075 5.807160 3.863315 4.247169 13 H 5.351756 5.522496 6.301226 4.247169 4.507748 14 C 5.642763 5.552876 6.619485 4.848673 5.351756 15 H 5.552876 5.375575 6.483971 4.948075 5.522497 16 H 6.619485 6.483971 7.620947 5.807160 6.301226 6 7 8 9 10 6 C 0.000000 7 H 1.086884 0.000000 8 H 1.083630 1.752447 0.000000 9 C 1.552300 2.162639 2.163176 0.000000 10 H 2.163176 3.049729 2.484471 1.083630 0.000000 11 H 2.162639 2.508320 3.049729 1.086884 1.752447 12 C 2.528556 2.725436 2.768189 1.508878 2.141446 13 H 2.870636 2.636006 3.214221 2.199537 3.076363 14 C 3.545060 3.892416 3.471296 2.504555 2.638246 15 H 3.833278 4.427388 3.648526 2.762007 2.449213 16 H 4.422307 4.599227 4.286039 3.485864 3.709069 11 12 13 14 15 11 H 0.000000 12 C 2.135174 0.000000 13 H 2.522658 1.077023 0.000000 14 C 3.217774 1.316095 2.072842 0.000000 15 H 3.537185 2.092276 3.042256 1.074583 0.000000 16 H 4.120073 2.091820 2.416451 1.073388 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 2.821381 0.617345 -0.002066 2 1 0 2.630297 1.517448 0.552937 3 1 0 3.780194 0.546835 -0.479420 4 6 0 1.929622 -0.346696 -0.088656 5 1 0 2.156676 -1.234369 -0.654750 6 6 0 0.558159 -0.308680 0.539322 7 1 0 0.425907 -1.176917 1.179627 8 1 0 0.451828 0.575194 1.157152 9 6 0 -0.558159 -0.308680 -0.539322 10 1 0 -0.451828 0.575194 -1.157152 11 1 0 -0.425907 -1.176917 -1.179627 12 6 0 -1.929622 -0.346696 0.088656 13 1 0 -2.156676 -1.234369 0.654750 14 6 0 -2.821381 0.617345 0.002066 15 1 0 -2.630297 1.517448 -0.552937 16 1 0 -3.780194 0.546835 0.479420 --------------------------------------------------------------------- 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 213.2979189228 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 -0.000017570 -0.000000432 0.000018967 2 1 -0.000003216 0.000004408 0.000000506 3 1 0.000003301 0.000003459 0.000001114 4 6 0.000020015 0.000011041 -0.000019439 5 1 -0.000000953 -0.000007862 -0.000004403 6 6 -0.000076798 -0.000000914 0.000011745 7 1 0.000008528 -0.000000706 -0.000002689 8 1 0.000010073 -0.000005589 -0.000005698 9 6 0.000076774 0.000000442 -0.000011955 10 1 -0.000010835 -0.000006912 0.000000041 11 1 -0.000008670 -0.000001615 0.000001639 12 6 -0.000019674 -0.000005298 0.000022030 13 1 -0.000000042 -0.000008548 -0.000003019 14 6 0.000018271 0.000012161 -0.000013669 15 1 0.000003671 0.000002936 0.000002822 16 1 -0.000002875 0.000003428 0.000002006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076798 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=-1.37408678D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04952 -0.05057 0.00186 0.00092 -0.00173 Iteration 1 RMS(Cart)= 0.00045907 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 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R2 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R3 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R4 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R5 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R6 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R7 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R8 2.93342 0.00006 0.00002 0.00022 0.00024 2.93366 R9 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R10 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R11 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R12 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R13 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R14 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R15 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 A1 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 A2 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A3 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A4 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A5 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A6 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A7 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A8 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A9 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A10 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A11 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A12 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A13 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A14 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A15 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A16 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A17 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A18 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A19 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A20 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A21 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A22 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A23 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A24 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 D1 3.14083 0.00000 0.00004 0.00007 0.00011 3.14093 D2 0.01786 0.00000 0.00006 0.00003 0.00009 0.01795 D3 -0.00373 0.00000 -0.00001 0.00016 0.00015 -0.00358 D4 -3.12670 0.00000 0.00002 0.00011 0.00013 -3.12657 D5 -2.17156 0.00000 -0.00049 -0.00019 -0.00068 -2.17224 D6 -0.10504 0.00000 -0.00043 -0.00013 -0.00056 -0.10559 D7 2.00986 0.00000 -0.00045 -0.00015 -0.00060 2.00925 D8 0.98796 -0.00001 -0.00046 -0.00023 -0.00070 0.98726 D9 3.05448 0.00000 -0.00040 -0.00017 -0.00057 3.05391 D10 -1.11381 0.00000 -0.00043 -0.00019 -0.00062 -1.11443 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 0.01786 0.00000 0.00006 0.00003 0.00009 0.01795 D27 -3.12670 0.00000 0.00002 0.00011 0.00013 -3.12657 D28 3.14083 0.00000 0.00004 0.00007 0.00011 3.14093 D29 -0.00373 0.00000 -0.00001 0.00016 0.00015 -0.00358 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001276 0.001800 YES RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-2.090782D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.077 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0869 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5523 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0836 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0869 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.077 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3308 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8069 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8621 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6999 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7526 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5396 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.6125 -DE/DX = 0.0 ! ! A8 A(4,6,8) 110.3056 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3737 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.6829 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.7752 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.0027 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.0027 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.7752 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3737 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.6829 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.3056 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.6125 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5396 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7526 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6999 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8069 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8621 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3308 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9562 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.0232 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.2138 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.1468 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -124.4214 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -6.0181 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 115.1563 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 56.6059 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 175.0091 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -63.8164 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -61.1685 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 55.9854 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 176.8993 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 177.9177 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -64.9284 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 55.9854 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 60.7638 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 177.9177 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -61.1685 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -63.8164 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 115.1563 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 175.0091 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -6.0181 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 56.6059 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -124.4214 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 1.0232 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.1468 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9561 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.2138 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.309453 0.924814 1.710702 2 1 0 -4.396158 1.985843 1.564325 3 1 0 -4.865009 0.510294 2.530270 4 6 0 -3.565389 0.174823 0.925852 5 1 0 -3.502345 -0.885488 1.104024 6 6 0 -2.744828 0.690026 -0.230850 7 1 0 -3.024912 0.163946 -1.139756 8 1 0 -2.937505 1.744697 -0.388321 9 6 0 -1.226232 0.485168 0.017211 10 1 0 -0.935498 1.038533 0.902375 11 1 0 -1.042469 -0.568340 0.211298 12 6 0 -0.409888 0.931208 -1.170789 13 1 0 -0.571410 0.376571 -2.079782 14 6 0 0.441126 1.935102 -1.161945 15 1 0 0.627687 2.511634 -0.274514 16 1 0 0.988859 2.221341 -2.039564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074583 0.000000 3 H 1.073388 1.824860 0.000000 4 C 1.316095 2.092276 2.091820 0.000000 5 H 2.072842 3.042256 2.416451 1.077023 0.000000 6 C 2.504555 2.762007 3.485864 1.508878 2.199537 7 H 3.217774 3.537185 4.120073 2.135174 2.522658 8 H 2.638246 2.449213 3.709069 2.141446 3.076363 9 C 3.545060 3.833278 4.422307 2.528556 2.870636 10 H 3.471296 3.648526 4.286039 2.768189 3.214221 11 H 3.892416 4.427388 4.599227 2.725436 2.636006 12 C 4.848673 4.948075 5.807160 3.863315 4.247169 13 H 5.351756 5.522496 6.301226 4.247169 4.507748 14 C 5.642763 5.552876 6.619485 4.848673 5.351756 15 H 5.552876 5.375575 6.483971 4.948075 5.522497 16 H 6.619485 6.483971 7.620947 5.807160 6.301226 6 7 8 9 10 6 C 0.000000 7 H 1.086884 0.000000 8 H 1.083630 1.752447 0.000000 9 C 1.552300 2.162639 2.163176 0.000000 10 H 2.163176 3.049729 2.484471 1.083630 0.000000 11 H 2.162639 2.508320 3.049729 1.086884 1.752447 12 C 2.528556 2.725436 2.768189 1.508878 2.141446 13 H 2.870636 2.636006 3.214221 2.199537 3.076363 14 C 3.545060 3.892416 3.471296 2.504555 2.638246 15 H 3.833278 4.427388 3.648526 2.762007 2.449213 16 H 4.422307 4.599227 4.286039 3.485864 3.709069 11 12 13 14 15 11 H 0.000000 12 C 2.135174 0.000000 13 H 2.522658 1.077023 0.000000 14 C 3.217774 1.316095 2.072842 0.000000 15 H 3.537185 2.092276 3.042256 1.074583 0.000000 16 H 4.120073 2.091820 2.416451 1.073388 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 2.821381 0.617345 -0.002066 2 1 0 2.630297 1.517448 0.552937 3 1 0 3.780194 0.546835 -0.479420 4 6 0 1.929622 -0.346696 -0.088656 5 1 0 2.156676 -1.234369 -0.654750 6 6 0 0.558159 -0.308680 0.539322 7 1 0 0.425907 -1.176917 1.179627 8 1 0 0.451828 0.575194 1.157152 9 6 0 -0.558159 -0.308680 -0.539322 10 1 0 -0.451828 0.575194 -1.157152 11 1 0 -0.425907 -1.176917 -1.179627 12 6 0 -1.929622 -0.346696 0.088656 13 1 0 -2.156676 -1.234369 0.654750 14 6 0 -2.821381 0.617345 0.002066 15 1 0 -2.630297 1.517448 -0.552937 16 1 0 -3.780194 0.546835 0.479420 --------------------------------------------------------------------- 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 5.194367 0.399774 0.396082 0.545288 -0.040748 -0.079776 2 H 0.399774 0.468200 -0.021613 -0.054735 0.002314 -0.001871 3 H 0.396082 -0.021613 0.466465 -0.051328 -0.002132 0.002631 4 C 0.545288 -0.054735 -0.051328 5.269494 0.397885 0.272591 5 H -0.040748 0.002314 -0.002132 0.397885 0.460062 -0.040288 6 C -0.079776 -0.001871 0.002631 0.272591 -0.040288 5.464907 7 H 0.000964 0.000058 -0.000062 -0.048110 -0.000486 0.385503 8 H 0.001737 0.002201 0.000057 -0.047386 0.002134 0.389223 9 C 0.000823 0.000055 -0.000068 -0.081859 -0.000070 0.233633 10 H 0.000842 0.000054 -0.000009 0.000413 0.000191 -0.042666 11 H 0.000192 0.000004 0.000000 0.000337 0.001577 -0.050094 12 C -0.000035 -0.000002 0.000001 0.004570 -0.000063 -0.081859 13 H 0.000000 0.000000 0.000000 -0.000063 0.000002 -0.000070 14 C 0.000000 0.000000 0.000000 -0.000035 0.000000 0.000823 15 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000055 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000068 7 8 9 10 11 12 1 C 0.000964 0.001737 0.000823 0.000842 0.000192 -0.000035 2 H 0.000058 0.002201 0.000055 0.000054 0.000004 -0.000002 3 H -0.000062 0.000057 -0.000068 -0.000009 0.000000 0.000001 4 C -0.048110 -0.047386 -0.081859 0.000413 0.000337 0.004570 5 H -0.000486 0.002134 -0.000070 0.000191 0.001577 -0.000063 6 C 0.385503 0.389223 0.233633 -0.042666 -0.050094 -0.081859 7 H 0.512173 -0.022514 -0.050094 0.003074 -0.000965 0.000337 8 H -0.022514 0.488041 -0.042666 -0.001121 0.003074 0.000413 9 C -0.050094 -0.042666 5.464907 0.389223 0.385503 0.272591 10 H 0.003074 -0.001121 0.389223 0.488041 -0.022514 -0.047386 11 H -0.000965 0.003074 0.385503 -0.022514 0.512173 -0.048110 12 C 0.000337 0.000413 0.272591 -0.047386 -0.048110 5.269494 13 H 0.001577 0.000191 -0.040288 0.002134 -0.000486 0.397885 14 C 0.000192 0.000842 -0.079776 0.001737 0.000964 0.545288 15 H 0.000004 0.000054 -0.001871 0.002201 0.000058 -0.054735 16 H 0.000000 -0.000009 0.002631 0.000057 -0.000062 -0.051328 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000063 -0.000035 -0.000002 0.000001 5 H 0.000002 0.000000 0.000000 0.000000 6 C -0.000070 0.000823 0.000055 -0.000068 7 H 0.001577 0.000192 0.000004 0.000000 8 H 0.000191 0.000842 0.000054 -0.000009 9 C -0.040288 -0.079776 -0.001871 0.002631 10 H 0.002134 0.001737 0.002201 0.000057 11 H -0.000486 0.000964 0.000058 -0.000062 12 C 0.397885 0.545288 -0.054735 -0.051328 13 H 0.460062 -0.040748 0.002314 -0.002132 14 C -0.040748 5.194367 0.399774 0.396082 15 H 0.002314 0.399774 0.468200 -0.021613 16 H -0.002132 0.396082 -0.021613 0.466465 Mulliken atomic charges: 1 1 C -0.419508 2 H 0.205563 3 H 0.209976 4 C -0.207061 5 H 0.219624 6 C -0.452674 7 H 0.218349 8 H 0.225730 9 C -0.452674 10 H 0.225730 11 H 0.218349 12 C -0.207061 13 H 0.219624 14 C -0.419508 15 H 0.205563 16 H 0.209976 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003969 4 C 0.012563 6 C -0.008595 9 C -0.008595 12 C 0.012563 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= 2.132979189228D+02 E-N=-9.647767099672D+02 KE= 2.312831321621D+02 1|1|UNPC-CHWS-268|FOpt|RHF|3-21G|C6H10|LL4010|29-Nov-2012|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,-4.3094526732,0.92 48137269,1.7107017118|H,-4.3961576769,1.9858433851,1.5643252736|H,-4.8 65008897,0.5102944524,2.5302697663|C,-3.5653885614,0.1748230549,0.9258 521357|H,-3.502344563,-0.8854876463,1.1040244143|C,-2.7448279721,0.690 0259984,-0.2308495552|H,-3.0249121071,0.1639458572,-1.1397555796|H,-2. 9375052212,1.7446974347,-0.3883205576|C,-1.2262316019,0.4851675719,0.0 172110629|H,-0.9354980659,1.0385325724,0.9023747004|H,-1.0424690151,-0 .5683404024,0.2112983168|C,-0.4098884748,0.9312075643,-1.1707892626|H, -0.571410298,0.3765707324,-2.0797817684|C,0.4411255972,1.9351015285,-1 .1619447923|H,0.6276872776,2.5116340067,-0.2745143468|H,0.988859363,2. 221341353,-2.0395638593||Version=EM64W-G09RevC.01|State=1-A|HF=-231.69 26024|RMSD=2.366e-009|RMSF=1.824e-005|Dipole=-0.004411,-0.0723345,-0.0 327339|Quadrupole=-1.7095827,1.1598277,0.5497551,0.6085337,-0.92628,0. 439323|PG=C01 [X(C6H10)]||@ FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 14:14:19 2012.