Entering Link 1 = C:\G09W\l1.exe PID= 1256. 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 26-Nov-2012 ****************************************** %mem=250MB %chk=H:\desktop\1.PhysComp\hexadiene_anti1_opt.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; ------------- anti1_opt_maw ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.78422 -0.52904 0.56466 H 1.1526 -0.01374 1.42702 H 1.13242 -0.03807 -0.31999 C 1.29279 -1.98257 0.57903 H 0.92442 -2.49787 -0.28334 H 0.9446 -2.47354 1.46368 C -0.75566 -0.52378 0.58238 C -1.42313 0.503 1.1627 H -1.29859 -1.33082 0.13649 H -2.49305 0.50666 1.17501 H -0.8802 1.31004 1.60859 C 2.83268 -1.98783 0.56131 C 3.5137 -2.99827 1.15443 H 3.36491 -1.19369 0.08071 H 4.58362 -3.00193 1.14212 H 2.98148 -3.79241 1.63504 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) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,12) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,12) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,12) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(4,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(4,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,12) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,12) 60.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 60.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(7,1,4,12) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 30.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -150.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -90.0 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 90.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 150.0 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -30.0 estimate D2E/DX2 ! ! D16 D(1,4,12,13) 150.0 estimate D2E/DX2 ! ! D17 D(1,4,12,14) -30.0 estimate D2E/DX2 ! ! D18 D(5,4,12,13) -90.0 estimate D2E/DX2 ! ! D19 D(5,4,12,14) 90.0 estimate D2E/DX2 ! ! D20 D(6,4,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(6,4,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(1,7,8,10) 180.0 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 0.0001 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.0 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.9999 estimate D2E/DX2 ! ! D26 D(4,12,13,15) -180.0 estimate D2E/DX2 ! ! D27 D(4,12,13,16) 0.0002 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784225 -0.529039 0.564661 2 1 0 1.152598 -0.013743 1.427025 3 1 0 1.132418 -0.038071 -0.319992 4 6 0 1.292794 -1.982570 0.579027 5 1 0 0.924420 -2.497866 -0.283336 6 1 0 0.944600 -2.473538 1.463681 7 6 0 -0.755664 -0.523777 0.582375 8 6 0 -1.423129 0.503004 1.162702 9 1 0 -1.298590 -1.330818 0.136486 10 1 0 -2.493052 0.506660 1.175009 11 1 0 -0.880203 1.310045 1.608590 12 6 0 2.832683 -1.987832 0.561313 13 6 0 3.513702 -2.998272 1.154432 14 1 0 3.364906 -1.193693 0.080707 15 1 0 4.583625 -3.001928 1.142124 16 1 0 2.981478 -3.792412 1.635036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 3.024610 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 2.732978 8 C 2.509019 2.640315 3.003658 3.727598 4.075197 9 H 2.272510 3.067328 2.790944 2.708485 2.545589 10 H 3.490808 3.691218 3.959267 4.569911 4.778395 11 H 2.691159 2.432625 3.096367 4.077159 4.619117 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 C 3.727598 3.815302 4.075197 2.509019 3.003658 14 H 2.708485 2.845902 2.545589 2.272510 2.790944 15 H 4.569911 4.558768 4.778395 3.490808 3.959267 16 H 4.077159 4.203143 4.619117 2.691159 3.096367 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 C 3.815302 1.355200 0.000000 9 H 2.845902 1.070000 2.105120 0.000000 10 H 4.558768 2.105120 1.070000 2.425200 0.000000 11 H 4.203143 2.105120 1.070000 3.052261 1.853294 12 C 2.148263 3.875582 4.967682 4.204707 5.912915 13 C 2.640315 4.967682 6.052379 5.193724 6.954571 14 H 3.067328 4.204707 5.193724 4.665845 6.197126 15 H 3.691218 5.912915 6.954571 6.197126 7.898773 16 H 2.432625 5.075264 6.170434 5.159853 6.975968 11 12 13 14 15 11 H 0.000000 12 C 5.075264 0.000000 13 C 6.170434 1.355200 0.000000 14 H 5.159853 1.070000 2.105120 0.000000 15 H 6.975967 2.105120 1.070000 2.425200 0.000000 16 H 6.399090 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553006 0.535803 0.204111 2 1 0 -1.160148 0.421731 -0.669540 3 1 0 -1.160148 0.421731 1.077762 4 6 0 0.553006 -0.535803 0.204111 5 1 0 1.160148 -0.421731 1.077762 6 1 0 1.160148 -0.421731 -0.669540 7 6 0 0.088642 1.935762 0.204111 8 6 0 -0.553006 2.975233 -0.382708 9 1 0 1.041077 2.087747 0.667434 10 1 0 -0.107186 3.947932 -0.382708 11 1 0 -1.505442 2.823249 -0.846030 12 6 0 -0.088642 -1.935762 0.204111 13 6 0 0.553006 -2.975233 -0.382708 14 1 0 -1.041077 -2.087747 0.667434 15 1 0 0.107186 -3.947932 -0.382708 16 1 0 1.505442 -2.823249 -0.846030 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0999522 1.3136140 1.2848887 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 211.0228520017 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.680423478 A.U. after 11 cycles Convg = 0.7191D-08 -V/T = 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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 5.451894 0.390349 0.385055 0.235495 -0.047788 -0.043420 2 H 0.390349 0.482023 -0.022764 -0.043420 0.003161 -0.001327 3 H 0.385055 -0.022764 0.500974 -0.047788 -0.001736 0.003161 4 C 0.235495 -0.043420 -0.047788 5.451894 0.385055 0.390349 5 H -0.047788 0.003161 -0.001736 0.385055 0.500974 -0.022764 6 H -0.043420 -0.001327 0.003161 0.390349 -0.022764 0.482023 7 C 0.277474 -0.044267 -0.046700 -0.079922 -0.000954 0.000213 8 C -0.085221 -0.000123 -0.001315 0.002988 0.000064 0.000156 9 H -0.032732 0.001708 0.001077 -0.002079 0.001798 0.000480 10 H 0.002660 0.000062 -0.000060 -0.000073 0.000001 -0.000003 11 H -0.001515 0.001594 0.000265 0.000022 0.000001 0.000007 12 C -0.079922 0.000213 -0.000954 0.277474 -0.046700 -0.044267 13 C 0.002988 0.000156 0.000064 -0.085221 -0.001315 -0.000123 14 H -0.002079 0.000480 0.001798 -0.032732 0.001077 0.001708 15 H -0.000073 -0.000003 0.000001 0.002660 -0.000060 0.000062 16 H 0.000022 0.000007 0.000001 -0.001515 0.000265 0.001594 7 8 9 10 11 12 1 C 0.277474 -0.085221 -0.032732 0.002660 -0.001515 -0.079922 2 H -0.044267 -0.000123 0.001708 0.000062 0.001594 0.000213 3 H -0.046700 -0.001315 0.001077 -0.000060 0.000265 -0.000954 4 C -0.079922 0.002988 -0.002079 -0.000073 0.000022 0.277474 5 H -0.000954 0.000064 0.001798 0.000001 0.000001 -0.046700 6 H 0.000213 0.000156 0.000480 -0.000003 0.000007 -0.044267 7 C 5.279350 0.540279 0.398170 -0.051098 -0.054058 0.004623 8 C 0.540279 5.213507 -0.038747 0.393695 0.400240 -0.000070 9 H 0.398170 -0.038747 0.446715 -0.001298 0.001977 0.000011 10 H -0.051098 0.393695 -0.001298 0.465166 -0.018942 0.000000 11 H -0.054058 0.400240 0.001977 -0.018942 0.462601 0.000000 12 C 0.004623 -0.000070 0.000011 0.000000 0.000000 5.279350 13 C -0.000070 0.000000 -0.000001 0.000000 0.000000 0.540279 14 H 0.000011 -0.000001 0.000002 0.000000 0.000000 0.398170 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.051098 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.054058 13 14 15 16 1 C 0.002988 -0.002079 -0.000073 0.000022 2 H 0.000156 0.000480 -0.000003 0.000007 3 H 0.000064 0.001798 0.000001 0.000001 4 C -0.085221 -0.032732 0.002660 -0.001515 5 H -0.001315 0.001077 -0.000060 0.000265 6 H -0.000123 0.001708 0.000062 0.001594 7 C -0.000070 0.000011 0.000000 0.000000 8 C 0.000000 -0.000001 0.000000 0.000000 9 H -0.000001 0.000002 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.540279 0.398170 -0.051098 -0.054058 13 C 5.213507 -0.038747 0.393695 0.400240 14 H -0.038747 0.446715 -0.001298 0.001977 15 H 0.393695 -0.001298 0.465166 -0.018942 16 H 0.400240 0.001977 -0.018942 0.462601 Mulliken atomic charges: 1 1 C -0.453186 2 H 0.232151 3 H 0.228921 4 C -0.453186 5 H 0.228921 6 H 0.232151 7 C -0.223050 8 C -0.425453 9 H 0.222919 10 H 0.209889 11 H 0.207809 12 C -0.223050 13 C -0.425453 14 H 0.222919 15 H 0.209889 16 H 0.207809 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007886 4 C 0.007886 7 C -0.000132 8 C -0.007755 12 C -0.000132 13 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= -37.4490 YY= -39.2659 ZZ= -40.8261 XY= 1.0807 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7313 YY= -0.0855 ZZ= -1.6458 XY= 1.0807 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4852 XYY= 0.0000 XXY= 0.0000 XXZ= -1.2714 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.8974 XYZ= 6.8248 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -125.5764 YYYY= -1043.8210 ZZZZ= -82.5186 XXXY= 70.3526 XXXZ= 0.0000 YYYX= 89.7136 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -202.4481 XXZZ= -31.1752 YYZZ= -215.4220 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 23.6218 N-N= 2.110228520017D+02 E-N=-9.601092190188D+02 KE= 2.311245367389D+02 Symmetry A KE= 1.168878141336D+02 Symmetry B KE= 1.142367226053D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029556761 -0.022505348 -0.002325516 2 1 0.003120094 0.006205267 0.005989312 3 1 0.004466897 0.005298165 -0.008877966 4 6 0.029487932 0.022422372 -0.003633172 5 1 -0.004669034 -0.005541848 -0.008621487 6 1 -0.002978946 -0.006035108 0.006230211 7 6 -0.006952356 0.053748300 0.027949912 8 6 0.019169903 -0.044739966 -0.024382498 9 1 0.001948562 -0.003432985 -0.003142465 10 1 -0.002105391 0.004902129 0.002330701 11 1 -0.003040933 0.003413574 0.002567875 12 6 0.007613278 -0.052951538 0.029267476 13 6 -0.019742281 0.044049947 -0.025169436 14 1 -0.002021721 0.003344791 -0.003190986 15 1 0.002160233 -0.004836016 0.002417034 16 1 0.003100523 -0.003341736 0.002591004 ------------------------------------------------------------------- Cartesian Forces: Max 0.053748300 RMS 0.018669684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042847565 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=-1.52241085D-02 EMin= 2.36824072D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04859821 RMS(Int)= 0.00198806 Iteration 2 RMS(Cart)= 0.00257180 RMS(Int)= 0.00009905 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00009900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009900 ClnCor: largest displacement from symmetrization is 3.47D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R2 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R3 2.91018 0.00700 0.00000 0.02331 0.02331 2.93349 R4 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R5 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R6 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R7 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R8 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R9 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R10 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R11 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R12 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R13 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 A1 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A2 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A3 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A4 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90135 A5 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A6 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A7 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90135 A8 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 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 -0.00741 -0.00767 1.90296 A12 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A13 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A14 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A15 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A16 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A17 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A18 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 A19 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A20 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A21 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A22 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A23 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A24 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 D1 -3.14159 -0.00018 0.00000 -0.00057 -0.00055 3.14105 D2 1.04720 0.00226 0.00000 0.02998 0.03004 1.07724 D3 -1.04720 0.00136 0.00000 0.01852 0.01852 -1.02867 D4 -1.04720 -0.00262 0.00000 -0.03112 -0.03114 -1.07833 D5 -3.14159 -0.00018 0.00000 -0.00057 -0.00055 3.14105 D6 1.04720 -0.00108 0.00000 -0.01203 -0.01207 1.03513 D7 1.04720 -0.00108 0.00000 -0.01203 -0.01207 1.03513 D8 -1.04720 0.00136 0.00000 0.01852 0.01852 -1.02867 D9 -3.14159 0.00047 0.00000 0.00706 0.00700 -3.13459 D10 0.52360 -0.00247 0.00000 -0.06065 -0.06055 0.46305 D11 -2.61799 -0.00257 0.00000 -0.06461 -0.06448 -2.68247 D12 -1.57080 0.00090 0.00000 -0.02532 -0.02536 -1.59616 D13 1.57080 0.00079 0.00000 -0.02928 -0.02929 1.54151 D14 2.61799 -0.00065 0.00000 -0.04340 -0.04351 2.57448 D15 -0.52360 -0.00076 0.00000 -0.04737 -0.04744 -0.57104 D16 2.61799 -0.00065 0.00000 -0.04340 -0.04351 2.57448 D17 -0.52360 -0.00076 0.00000 -0.04737 -0.04744 -0.57104 D18 -1.57080 0.00090 0.00000 -0.02532 -0.02536 -1.59616 D19 1.57080 0.00079 0.00000 -0.02928 -0.02929 1.54151 D20 0.52360 -0.00247 0.00000 -0.06065 -0.06055 0.46305 D21 -2.61799 -0.00257 0.00000 -0.06461 -0.06448 -2.68247 D22 3.14159 -0.00038 0.00000 -0.00979 -0.00982 3.13177 D23 0.00000 -0.00054 0.00000 -0.01345 -0.01348 -0.01348 D24 0.00000 -0.00027 0.00000 -0.00583 -0.00580 -0.00580 D25 -3.14159 -0.00043 0.00000 -0.00948 -0.00945 3.13214 D26 3.14159 -0.00038 0.00000 -0.00979 -0.00982 3.13177 D27 0.00000 -0.00054 0.00000 -0.01345 -0.01348 -0.01348 D28 0.00000 -0.00027 0.00000 -0.00583 -0.00580 -0.00580 D29 -3.14159 -0.00043 0.00000 -0.00948 -0.00945 3.13214 Item Value Threshold Converged? Maximum Force 0.042848 0.000450 NO RMS Force 0.009129 0.000300 NO Maximum Displacement 0.140298 0.001800 NO RMS Displacement 0.048375 0.001200 NO Predicted change in Energy=-8.187811D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.769955 -0.527621 0.563827 2 1 0 1.149356 -0.001252 1.429861 3 1 0 1.132375 -0.027120 -0.328411 4 6 0 1.307041 -1.984015 0.577903 5 1 0 0.924272 -2.509046 -0.291445 6 1 0 0.947911 -2.485947 1.466788 7 6 0 -0.752876 -0.464216 0.585463 8 6 0 -1.437191 0.495016 1.167700 9 1 0 -1.277115 -1.257922 0.086842 10 1 0 -2.509950 0.504397 1.150669 11 1 0 -0.938562 1.294983 1.680021 12 6 0 2.829986 -2.047283 0.566122 13 6 0 3.527873 -2.990153 1.158879 14 1 0 3.342314 -1.267935 0.033622 15 1 0 4.599955 -3.000350 1.117346 16 1 0 3.041466 -3.775385 1.704653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082139 0.000000 3 H 1.085328 1.758544 0.000000 4 C 1.552335 2.163804 2.163643 0.000000 5 H 2.163643 3.050015 2.490909 1.085328 0.000000 6 H 2.163804 2.493121 3.050015 1.082139 1.758544 7 C 1.524304 2.132095 2.140185 2.559903 2.786239 8 C 2.506381 2.646741 3.018881 3.744899 4.090233 9 H 2.225163 3.044779 2.737326 2.728775 2.560180 10 H 3.488154 3.704611 3.966953 4.592349 4.791077 11 H 2.736203 2.470264 3.173411 4.124224 4.671988 12 C 2.559903 2.785105 2.786239 1.524304 2.140185 13 C 3.744899 3.829401 4.090233 2.506381 3.018881 14 H 2.728775 2.891892 2.560180 2.225163 2.737326 15 H 4.592349 4.582455 4.791077 3.488154 3.966953 16 H 4.124224 4.230801 4.671988 2.736203 3.173411 6 7 8 9 10 6 H 0.000000 7 C 2.785105 0.000000 8 C 3.829401 1.314311 0.000000 9 H 2.891892 1.073974 2.065592 0.000000 10 H 4.582455 2.084460 1.072934 2.399454 0.000000 11 H 4.230801 2.080220 1.072870 3.028227 1.836980 12 C 2.132095 3.917062 5.003397 4.209641 5.947073 13 C 2.646741 5.003397 6.066165 5.218985 6.976192 14 H 3.044779 4.209641 5.218985 4.619747 6.215943 15 H 3.704611 5.947073 6.976192 6.215943 7.926860 16 H 2.470264 5.158824 6.211524 5.254054 7.031476 11 12 13 14 15 11 H 0.000000 12 C 5.158824 0.000000 13 C 6.211524 1.314311 0.000000 14 H 5.254054 1.073974 2.065592 0.000000 15 H 7.031476 2.084460 1.072934 2.399454 0.000000 16 H 6.445919 2.080220 1.072870 3.028227 1.836980 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426631 0.648399 0.206763 2 1 0 -1.059697 0.656471 -0.670841 3 1 0 -1.060560 0.652971 1.087700 4 6 0 0.426631 -0.648399 0.206763 5 1 0 1.060560 -0.652971 1.087700 6 1 0 1.059697 -0.656471 -0.670841 7 6 0 0.426631 1.911499 0.201834 8 6 0 0.071539 3.032239 -0.385759 9 1 0 1.367400 1.861648 0.717479 10 1 0 0.700426 3.901049 -0.356472 11 1 0 -0.858817 3.106429 -0.914893 12 6 0 -0.426631 -1.911499 0.201834 13 6 0 -0.071539 -3.032239 -0.385759 14 1 0 -1.367400 -1.861648 0.717479 15 1 0 -0.700426 -3.901049 -0.356472 16 1 0 0.858817 -3.106429 -0.914893 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6799284 1.2947870 1.2732419 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 211.3483131227 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.688587659 A.U. after 12 cycles Convg = 0.5163D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005139778 -0.004847631 0.000880671 2 1 0.002513044 0.001887188 -0.000519624 3 1 0.001204213 0.000246397 -0.000571018 4 6 0.005157187 0.004868617 0.000626430 5 1 -0.001217000 -0.000261812 -0.000535974 6 1 -0.002523767 -0.001900115 -0.000408704 7 6 0.006372457 -0.001514839 0.000189952 8 6 -0.000004647 -0.001704148 0.000247077 9 1 0.000551831 -0.001498699 -0.002535073 10 1 -0.000018475 0.002017589 0.000837917 11 1 -0.002047439 0.002080791 0.001476881 12 6 -0.006366857 0.001521589 0.000294822 13 6 0.000009803 0.001710365 0.000199363 14 1 -0.000610712 0.001427716 -0.002562395 15 1 0.000038470 -0.001993484 0.000893114 16 1 0.002081670 -0.002039524 0.001486561 ------------------------------------------------------------------- Cartesian Forces: Max 0.006372457 RMS 0.002354372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004871721 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 8.2456D-01 Trust test= 9.97D-01 RLast= 2.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01244 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03994 Eigenvalues --- 0.03998 0.05282 0.05323 0.09180 0.09215 Eigenvalues --- 0.12742 0.12751 0.14664 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.20939 0.22000 Eigenvalues --- 0.22014 0.23578 0.27772 0.28519 0.29053 Eigenvalues --- 0.36626 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37416 Eigenvalues --- 0.53930 0.60771 RFO step: Lambda=-2.57019407D-03 EMin= 2.34631007D-03 Quartic linear search produced a step of 0.05576. Iteration 1 RMS(Cart)= 0.12253893 RMS(Int)= 0.00755735 Iteration 2 RMS(Cart)= 0.00997604 RMS(Int)= 0.00004733 Iteration 3 RMS(Cart)= 0.00004252 RMS(Int)= 0.00003335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003335 ClnCor: largest displacement from symmetrization is 7.04D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R2 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R3 2.93349 -0.00431 0.00130 -0.01501 -0.01371 2.91978 R4 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R5 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R6 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R7 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R8 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R9 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R10 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 R11 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 R12 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R13 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R14 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 R15 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 A1 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A2 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A3 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A4 1.90135 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A5 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A6 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A7 1.90135 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A8 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 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 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A12 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A13 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A14 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A15 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A16 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A17 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A18 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 A19 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A20 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A21 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A22 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A23 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A24 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 D1 3.14105 0.00040 -0.00003 -0.00032 -0.00036 3.14069 D2 1.07724 0.00127 0.00168 0.01608 0.01775 1.09499 D3 -1.02867 0.00017 0.00103 -0.00574 -0.00470 -1.03338 D4 -1.07833 -0.00046 -0.00174 -0.01672 -0.01847 -1.09680 D5 3.14105 0.00040 -0.00003 -0.00032 -0.00036 3.14069 D6 1.03513 -0.00070 -0.00067 -0.02214 -0.02281 1.01232 D7 1.03513 -0.00070 -0.00067 -0.02214 -0.02281 1.01232 D8 -1.02867 0.00017 0.00103 -0.00574 -0.00470 -1.03338 D9 -3.13459 -0.00093 0.00039 -0.02756 -0.02715 3.12144 D10 0.46305 -0.00058 -0.00338 -0.15420 -0.15760 0.30544 D11 -2.68247 -0.00080 -0.00360 -0.16956 -0.17310 -2.85557 D12 -1.59616 -0.00095 -0.00141 -0.15221 -0.15368 -1.74984 D13 1.54151 -0.00117 -0.00163 -0.16758 -0.16918 1.37233 D14 2.57448 -0.00054 -0.00243 -0.14343 -0.14591 2.42858 D15 -0.57104 -0.00076 -0.00265 -0.15880 -0.16141 -0.73244 D16 2.57448 -0.00054 -0.00243 -0.14343 -0.14591 2.42858 D17 -0.57104 -0.00076 -0.00265 -0.15880 -0.16141 -0.73244 D18 -1.59616 -0.00095 -0.00141 -0.15221 -0.15368 -1.74984 D19 1.54151 -0.00117 -0.00163 -0.16758 -0.16918 1.37233 D20 0.46305 -0.00058 -0.00338 -0.15420 -0.15760 0.30544 D21 -2.68247 -0.00080 -0.00360 -0.16956 -0.17310 -2.85557 D22 3.13177 -0.00043 -0.00055 -0.01882 -0.01943 3.11234 D23 -0.01348 -0.00028 -0.00075 -0.01349 -0.01431 -0.02778 D24 -0.00580 -0.00019 -0.00032 -0.00302 -0.00328 -0.00907 D25 3.13214 -0.00005 -0.00053 0.00231 0.00184 3.13398 D26 3.13177 -0.00043 -0.00055 -0.01882 -0.01943 3.11234 D27 -0.01348 -0.00028 -0.00075 -0.01349 -0.01431 -0.02778 D28 -0.00580 -0.00019 -0.00032 -0.00302 -0.00328 -0.00907 D29 3.13214 -0.00005 -0.00053 0.00231 0.00184 3.13398 Item Value Threshold Converged? Maximum Force 0.004872 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.404647 0.001800 NO RMS Displacement 0.122972 0.001200 NO Predicted change in Energy=-1.761873D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.791139 -0.524252 0.536955 2 1 0 1.192005 -0.002510 1.399891 3 1 0 1.177978 -0.033405 -0.353672 4 6 0 1.285242 -1.988125 0.551632 5 1 0 0.878096 -2.503453 -0.315812 6 1 0 0.904581 -2.485510 1.437787 7 6 0 -0.719800 -0.432374 0.538999 8 6 0 -1.417015 0.436319 1.237835 9 1 0 -1.228734 -1.132402 -0.102425 10 1 0 -2.488077 0.475956 1.182797 11 1 0 -0.947013 1.146256 1.894151 12 6 0 2.795856 -2.080395 0.521339 13 6 0 3.509303 -2.929520 1.227800 14 1 0 3.289615 -1.398661 -0.150909 15 1 0 4.578821 -2.971018 1.149166 16 1 0 3.054812 -3.620758 1.914307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085157 0.000000 3 H 1.088022 1.753891 0.000000 4 C 1.545082 2.161227 2.156852 0.000000 5 H 2.156852 3.049081 2.488474 1.088022 0.000000 6 H 2.161227 2.499868 3.049081 1.085157 1.753891 7 C 1.513732 2.140307 2.134854 2.537856 2.751971 8 C 2.507962 2.650626 3.080183 3.694726 4.040249 9 H 2.204210 3.064895 2.657665 2.734982 2.522707 10 H 3.488665 3.717399 4.007511 4.550604 4.738547 11 H 2.766541 2.477771 3.310573 4.075495 4.640618 12 C 2.537856 2.767996 2.751971 1.513732 2.134854 13 C 3.694726 3.737228 4.040249 2.507962 3.080183 14 H 2.734982 2.958747 2.522707 2.204210 2.657665 15 H 4.550604 4.510591 4.738547 3.488665 4.007511 16 H 4.075495 4.101999 4.640618 2.766541 3.310573 6 7 8 9 10 6 H 0.000000 7 C 2.767996 0.000000 8 C 3.737228 1.314956 0.000000 9 H 2.958747 1.077254 2.071866 0.000000 10 H 4.510591 2.089579 1.073207 2.413411 0.000000 11 H 4.101999 2.092878 1.075018 3.042690 1.824885 12 C 2.140307 3.882798 4.959385 4.181518 5.906979 13 C 2.650626 4.959385 5.966371 5.239096 6.896945 14 H 3.064895 4.181518 5.239096 4.526447 6.218897 15 H 3.717399 5.906979 6.896945 6.218897 7.862811 16 H 2.477771 5.128836 6.075749 5.348634 6.931218 11 12 13 14 15 11 H 0.000000 12 C 5.128836 0.000000 13 C 6.075749 1.314956 0.000000 14 H 5.348634 1.077254 2.071866 0.000000 15 H 6.931218 2.089579 1.073207 2.413411 0.000000 16 H 6.224100 2.092878 1.075018 3.042690 1.824885 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.273628 0.722459 0.232759 2 1 0 -0.899100 0.868306 -0.641930 3 1 0 -0.899804 0.859348 1.111938 4 6 0 0.273628 -0.722459 0.232759 5 1 0 0.899804 -0.859348 1.111938 6 1 0 0.899100 -0.868306 -0.641930 7 6 0 0.835664 1.752340 0.246885 8 6 0 0.835664 2.863750 -0.455878 9 1 0 1.661697 1.536536 0.903828 10 1 0 1.637181 3.574295 -0.389031 11 1 0 0.033692 3.111868 -1.127400 12 6 0 -0.835664 -1.752340 0.246885 13 6 0 -0.835664 -2.863750 -0.455878 14 1 0 -1.661697 -1.536536 0.903828 15 1 0 -1.637181 -3.574295 -0.389031 16 1 0 -0.033692 -3.111868 -1.127400 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4937536 1.3154422 1.3105109 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 212.0453765528 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.690652110 A.U. after 12 cycles Convg = 0.6270D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000929199 0.000882105 0.001744531 2 1 0.000062241 0.000452967 -0.001039249 3 1 -0.000173832 -0.000482743 -0.000017810 4 6 0.000969524 -0.000833492 0.001746489 5 1 0.000173219 0.000482005 -0.000035253 6 1 -0.000086079 -0.000481705 -0.001024520 7 6 0.002176930 -0.000473838 -0.001714002 8 6 -0.000796647 0.000311830 0.001608566 9 1 0.000027977 0.000748338 -0.000666148 10 1 -0.000160280 -0.000190866 0.000356049 11 1 -0.000107270 -0.000130549 -0.000288650 12 6 -0.002216086 0.000426635 -0.001675797 13 6 0.000833684 -0.000267181 0.001597797 14 1 -0.000043114 -0.000766586 -0.000644231 15 1 0.000168399 0.000200653 0.000346801 16 1 0.000100533 0.000122428 -0.000294573 ------------------------------------------------------------------- Cartesian Forces: Max 0.002216086 RMS 0.000884204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001448620 RMS 0.000506106 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.06D-03 DEPred=-1.76D-03 R= 1.17D+00 SS= 1.41D+00 RLast= 5.64D-01 DXNew= 8.4853D-01 1.6934D+00 Trust test= 1.17D+00 RLast= 5.64D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00128 0.00237 0.00237 0.01260 0.01318 Eigenvalues --- 0.02681 0.02681 0.02682 0.02768 0.04006 Eigenvalues --- 0.04022 0.05334 0.05344 0.09108 0.09244 Eigenvalues --- 0.12676 0.12710 0.15839 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16383 0.20993 0.21969 Eigenvalues --- 0.22000 0.23516 0.27416 0.28519 0.30569 Eigenvalues --- 0.37133 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37316 0.37824 Eigenvalues --- 0.53930 0.59953 RFO step: Lambda=-1.35701821D-03 EMin= 1.28321406D-03 Quartic linear search produced a step of 0.82904. Iteration 1 RMS(Cart)= 0.15709843 RMS(Int)= 0.03594015 Iteration 2 RMS(Cart)= 0.06572880 RMS(Int)= 0.00202390 Iteration 3 RMS(Cart)= 0.00318560 RMS(Int)= 0.00004478 Iteration 4 RMS(Cart)= 0.00000605 RMS(Int)= 0.00004469 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004469 ClnCor: largest displacement from symmetrization is 7.10D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R2 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R3 2.91978 0.00103 -0.01136 0.01167 0.00031 2.92009 R4 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R5 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R6 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R7 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R8 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R9 2.03571 -0.00010 0.00514 -0.00276 0.00237 2.03809 R10 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 R11 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 R12 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R13 2.03571 -0.00010 0.00514 -0.00276 0.00237 2.03809 R14 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 R15 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 A1 1.87832 -0.00023 -0.01206 0.00239 -0.00969 1.86863 A2 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A3 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A4 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A5 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A6 1.95702 -0.00047 -0.00704 0.00200 -0.00506 1.95197 A7 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A8 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A9 1.95702 -0.00047 -0.00704 0.00200 -0.00506 1.95197 A10 1.87832 -0.00023 -0.01206 0.00239 -0.00969 1.86863 A11 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A12 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A13 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A14 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A15 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A16 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A17 2.12812 -0.00009 0.01474 -0.00786 0.00687 2.13499 A18 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 A19 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A20 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A21 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A22 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A23 2.12812 -0.00009 0.01474 -0.00786 0.00687 2.13499 A24 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 D1 3.14069 0.00007 -0.00030 -0.00886 -0.00917 3.13152 D2 1.09499 0.00011 0.01471 -0.01403 0.00067 1.09566 D3 -1.03338 -0.00008 -0.00390 -0.00987 -0.01376 -1.04714 D4 -1.09680 0.00003 -0.01531 -0.00368 -0.01901 -1.11581 D5 3.14069 0.00007 -0.00030 -0.00886 -0.00917 3.13152 D6 1.01232 -0.00011 -0.01891 -0.00470 -0.02360 0.98872 D7 1.01232 -0.00011 -0.01891 -0.00470 -0.02360 0.98872 D8 -1.03338 -0.00008 -0.00390 -0.00987 -0.01376 -1.04714 D9 3.12144 -0.00026 -0.02251 -0.00571 -0.02820 3.09324 D10 0.30544 -0.00091 -0.13066 -0.16493 -0.29559 0.00986 D11 -2.85557 -0.00060 -0.14351 -0.12330 -0.26680 -3.12238 D12 -1.74984 -0.00080 -0.12741 -0.16294 -0.29035 -2.04018 D13 1.37233 -0.00050 -0.14026 -0.12131 -0.26156 1.11077 D14 2.42858 -0.00088 -0.12096 -0.16630 -0.28726 2.14131 D15 -0.73244 -0.00058 -0.13381 -0.12467 -0.25848 -0.99092 D16 2.42858 -0.00088 -0.12096 -0.16630 -0.28726 2.14131 D17 -0.73244 -0.00058 -0.13381 -0.12467 -0.25848 -0.99092 D18 -1.74984 -0.00080 -0.12741 -0.16294 -0.29035 -2.04018 D19 1.37233 -0.00050 -0.14026 -0.12131 -0.26156 1.11077 D20 0.30544 -0.00091 -0.13066 -0.16493 -0.29559 0.00986 D21 -2.85557 -0.00060 -0.14351 -0.12330 -0.26680 -3.12238 D22 3.11234 0.00051 -0.01611 0.04587 0.02976 -3.14108 D23 -0.02778 0.00027 -0.01186 0.03031 0.01844 -0.00935 D24 -0.00907 0.00019 -0.00272 0.00253 -0.00018 -0.00925 D25 3.13398 -0.00005 0.00153 -0.01304 -0.01150 3.12248 D26 3.11234 0.00051 -0.01611 0.04587 0.02976 -3.14108 D27 -0.02778 0.00027 -0.01186 0.03031 0.01844 -0.00935 D28 -0.00907 0.00019 -0.00272 0.00253 -0.00018 -0.00925 D29 3.13398 -0.00005 0.00153 -0.01304 -0.01150 3.12248 Item Value Threshold Converged? Maximum Force 0.001449 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.662177 0.001800 NO RMS Displacement 0.217016 0.001200 NO Predicted change in Energy=-1.876810D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.829285 -0.513016 0.477469 2 1 0 1.255834 -0.010337 1.339772 3 1 0 1.250030 -0.040085 -0.408603 4 6 0 1.245736 -2.001000 0.493379 5 1 0 0.804792 -2.498281 -0.369229 6 1 0 0.839378 -2.479340 1.378963 7 6 0 -0.667512 -0.350442 0.458705 8 6 0 -1.372464 0.314991 1.349323 9 1 0 -1.168128 -0.839997 -0.361602 10 1 0 -2.441060 0.396724 1.284347 11 1 0 -0.918954 0.804038 2.192813 12 6 0 2.741754 -2.164514 0.444586 13 6 0 3.467299 -2.805120 1.336866 14 1 0 3.223134 -1.698149 -0.400375 15 1 0 4.534137 -2.888975 1.249530 16 1 0 3.033548 -3.270348 2.203894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085447 0.000000 3 H 1.088951 1.748637 0.000000 4 C 1.545245 2.163151 2.158420 0.000000 5 H 2.158420 3.051883 2.498503 1.088951 0.000000 6 H 2.163151 2.504186 3.051883 1.085447 1.748637 7 C 1.505718 2.142711 2.127326 2.527066 2.732465 8 C 2.508669 2.648373 3.177083 3.598809 3.950742 9 H 2.191031 3.075484 2.547461 2.811701 2.577282 10 H 3.489103 3.719651 4.084242 4.468465 4.653056 11 H 2.780895 2.473983 3.490616 3.929657 4.521137 12 C 2.527066 2.765826 2.732465 1.505718 2.127326 13 C 3.598809 3.563903 3.950742 2.508669 3.177083 14 H 2.811701 3.122033 2.577282 2.191031 2.547461 15 H 4.468465 4.363711 4.653056 3.489103 4.084242 16 H 3.929657 3.812434 4.521137 2.780895 3.490616 6 7 8 9 10 6 H 0.000000 7 C 2.765826 0.000000 8 C 3.563903 1.316418 0.000000 9 H 3.122033 1.078510 2.074370 0.000000 10 H 4.363711 2.094139 1.073686 2.420534 0.000000 11 H 3.812434 2.098375 1.075320 3.047946 1.818797 12 C 2.142711 3.861884 4.888075 4.206122 5.841807 13 C 2.648373 4.888075 5.758346 5.313539 6.720363 14 H 3.075484 4.206122 5.313539 4.474496 6.269759 15 H 3.719651 5.841807 6.720363 6.269759 7.710409 16 H 2.473983 5.026866 5.744379 5.490215 6.653145 11 12 13 14 15 11 H 0.000000 12 C 5.026866 0.000000 13 C 5.744379 1.316418 0.000000 14 H 5.490215 1.078510 2.074370 0.000000 15 H 6.653145 2.094139 1.073686 2.420534 0.000000 16 H 5.676533 2.098375 1.075320 3.047946 1.818797 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409111 0.655419 0.285742 2 1 0 -1.052252 0.678603 -0.588345 3 1 0 -1.057966 0.664332 1.160225 4 6 0 0.409111 -0.655419 0.285742 5 1 0 1.057966 -0.664332 1.160225 6 1 0 1.052252 -0.678603 -0.588345 7 6 0 0.479580 1.870439 0.319526 8 6 0 0.479580 2.838951 -0.572069 9 1 0 1.163722 1.910767 1.152296 10 1 0 1.138453 3.683277 -0.495901 11 1 0 -0.172012 2.833049 -1.427468 12 6 0 -0.479580 -1.870439 0.319526 13 6 0 -0.479580 -2.838951 -0.572069 14 1 0 -1.163722 -1.910767 1.152296 15 1 0 -1.138453 -3.683277 -0.495901 16 1 0 0.172012 -2.833049 -1.427468 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3129494 1.3832627 1.3538271 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 212.9139825966 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.692267175 A.U. after 12 cycles Convg = 0.8883D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002604356 0.004420329 0.000529084 2 1 -0.000952187 -0.000796043 -0.000238684 3 1 -0.000191603 -0.001012320 0.000255647 4 6 -0.002590020 -0.004403047 0.000711952 5 1 0.000197130 0.001018983 0.000222871 6 1 0.000946164 0.000788783 -0.000282681 7 6 -0.002367586 -0.000711547 -0.000524090 8 6 -0.000368378 -0.000440583 0.001597591 9 1 -0.000229269 0.001339276 0.000417398 10 1 0.000116466 -0.000601747 -0.000858612 11 1 0.001131372 -0.000056100 -0.001205185 12 6 0.002354622 0.000695918 -0.000598236 13 6 0.000405034 0.000484772 0.001575772 14 1 0.000239278 -0.001327210 0.000449117 15 1 -0.000136458 0.000577647 -0.000872113 16 1 -0.001158921 0.000022888 -0.001179830 ------------------------------------------------------------------- Cartesian Forces: Max 0.004420329 RMS 0.001361120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002131412 RMS 0.000775775 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=-1.04507355D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28163 -0.28163 Iteration 1 RMS(Cart)= 0.10733226 RMS(Int)= 0.00574790 Iteration 2 RMS(Cart)= 0.00786772 RMS(Int)= 0.00004385 Iteration 3 RMS(Cart)= 0.00002587 RMS(Int)= 0.00004015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004015 ClnCor: largest displacement from symmetrization is 1.22D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R2 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R3 2.92009 0.00213 0.00009 0.00643 0.00651 2.92660 R4 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R5 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R6 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R7 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R8 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R9 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R10 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 R11 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 R12 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R13 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R14 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 R15 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 A1 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A2 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A3 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A4 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A5 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91126 A6 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A7 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A8 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 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 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91126 A12 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A13 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18215 A14 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A15 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A16 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A17 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A18 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 A19 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18215 A20 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A21 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A22 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A23 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A24 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 D1 3.13152 -0.00028 -0.00258 -0.02603 -0.02860 3.10292 D2 1.09566 -0.00060 0.00019 -0.03363 -0.03341 1.06225 D3 -1.04714 -0.00009 -0.00388 -0.02047 -0.02434 -1.07148 D4 -1.11581 0.00003 -0.00535 -0.01844 -0.02380 -1.13961 D5 3.13152 -0.00028 -0.00258 -0.02603 -0.02860 3.10292 D6 0.98872 0.00023 -0.00665 -0.01288 -0.01954 0.96918 D7 0.98872 0.00023 -0.00665 -0.01288 -0.01954 0.96918 D8 -1.04714 -0.00009 -0.00388 -0.02047 -0.02434 -1.07148 D9 3.09324 0.00043 -0.00794 -0.00731 -0.01527 3.07797 D10 0.00986 0.00018 -0.08325 -0.04490 -0.12812 -0.11827 D11 -3.12238 0.00010 -0.07514 -0.06361 -0.13877 3.02204 D12 -2.04018 -0.00046 -0.08177 -0.05811 -0.13988 -2.18006 D13 1.11077 -0.00054 -0.07366 -0.07683 -0.15052 0.96025 D14 2.14131 -0.00030 -0.08090 -0.05860 -0.13947 2.00184 D15 -0.99092 -0.00038 -0.07280 -0.07731 -0.15011 -1.14104 D16 2.14131 -0.00030 -0.08090 -0.05860 -0.13947 2.00184 D17 -0.99092 -0.00038 -0.07280 -0.07731 -0.15011 -1.14104 D18 -2.04018 -0.00046 -0.08177 -0.05811 -0.13988 -2.18006 D19 1.11077 -0.00054 -0.07366 -0.07683 -0.15052 0.96025 D20 0.00986 0.00018 -0.08325 -0.04490 -0.12812 -0.11827 D21 -3.12238 0.00010 -0.07514 -0.06361 -0.13877 3.02204 D22 -3.14108 -0.00002 0.00838 -0.01438 -0.00597 3.13614 D23 -0.00935 0.00057 0.00519 0.01740 0.02261 0.01327 D24 -0.00925 0.00007 -0.00005 0.00521 0.00513 -0.00412 D25 3.12248 0.00066 -0.00324 0.03698 0.03372 -3.12699 D26 -3.14108 -0.00002 0.00838 -0.01438 -0.00597 3.13614 D27 -0.00935 0.00057 0.00519 0.01740 0.02261 0.01327 D28 -0.00925 0.00007 -0.00005 0.00521 0.00513 -0.00412 D29 3.12248 0.00066 -0.00324 0.03698 0.03372 -3.12699 Item Value Threshold Converged? Maximum Force 0.002131 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.369658 0.001800 NO RMS Displacement 0.106909 0.001200 NO Predicted change in Energy=-3.230827D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.849916 -0.505975 0.459037 2 1 0 1.277597 -0.023716 1.330792 3 1 0 1.294315 -0.043931 -0.420030 4 6 0 1.224688 -2.008545 0.475631 5 1 0 0.760255 -2.494741 -0.379733 6 1 0 0.817409 -2.466208 1.370120 7 6 0 -0.644382 -0.311145 0.428957 8 6 0 -1.353710 0.238908 1.390827 9 1 0 -1.136799 -0.659532 -0.464118 10 1 0 -2.417935 0.357419 1.314407 11 1 0 -0.900175 0.611100 2.291398 12 6 0 2.717956 -2.204617 0.416485 13 6 0 3.449485 -2.727905 1.376659 14 1 0 3.189503 -1.881388 -0.497077 15 1 0 4.511700 -2.848840 1.279010 16 1 0 3.016989 -3.074734 2.297476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084177 0.000000 3 H 1.087995 1.751018 0.000000 4 C 1.548692 2.161861 2.160270 0.000000 5 H 2.160270 3.049508 2.508649 1.087995 0.000000 6 H 2.161861 2.485776 3.049508 1.084177 1.751018 7 C 1.507246 2.142411 2.133243 2.525227 2.719389 8 C 2.505803 2.645061 3.220440 3.540729 3.882855 9 H 2.196094 3.074942 2.508231 2.877427 2.640820 10 H 3.486539 3.715170 4.117056 4.423803 4.594107 11 H 2.769155 2.463422 3.549182 3.830743 4.420205 12 C 2.525227 2.768920 2.719389 1.507246 2.133243 13 C 3.540729 3.468694 3.882855 2.505803 3.220440 14 H 2.877427 3.232249 2.640820 2.196094 2.508231 15 H 4.423803 4.294581 4.594107 3.486539 4.117056 16 H 3.830743 3.642619 4.420205 2.769155 3.549182 6 7 8 9 10 6 H 0.000000 7 C 2.768920 0.000000 8 C 3.468694 1.315636 0.000000 9 H 3.232249 1.077696 2.072454 0.000000 10 H 4.294581 2.092006 1.073527 2.416330 0.000000 11 H 3.642619 2.093956 1.074824 3.043577 1.822762 12 C 2.142411 3.858848 4.847537 4.245219 5.809274 13 C 2.645061 4.847537 5.645605 5.357296 6.629458 14 H 3.074942 4.245219 5.357296 4.495655 6.303737 15 H 3.715170 5.809274 6.629458 6.303737 7.635521 16 H 2.463422 4.953224 5.559248 5.541982 6.502653 11 12 13 14 15 11 H 0.000000 12 C 4.953224 0.000000 13 C 5.559248 1.315636 0.000000 14 H 5.541982 1.077696 2.072454 0.000000 15 H 6.502653 2.092006 1.073527 2.416330 0.000000 16 H 5.378623 2.093956 1.074824 3.043577 1.822762 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.430052 0.643946 0.302451 2 1 0 -1.058726 0.651053 -0.580816 3 1 0 -1.086650 0.626515 1.169808 4 6 0 0.430052 -0.643946 0.302451 5 1 0 1.086650 -0.626515 1.169808 6 1 0 1.058726 -0.651053 -0.580816 7 6 0 0.430052 1.880886 0.347071 8 6 0 0.517401 2.774979 -0.614108 9 1 0 1.002814 2.011738 1.250537 10 1 0 1.143946 3.642346 -0.527060 11 1 0 -0.046695 2.688906 -1.524951 12 6 0 -0.430052 -1.880886 0.347071 13 6 0 -0.517401 -2.774979 -0.614108 14 1 0 -1.002814 -2.011738 1.250537 15 1 0 -1.143946 -3.642346 -0.527060 16 1 0 0.046695 -2.688906 -1.524951 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5002291 1.4220075 1.3773740 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 213.3721739869 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.692525852 A.U. after 12 cycles Convg = 0.3285D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000889629 0.001795443 0.000169692 2 1 -0.000376335 -0.000399046 0.000031329 3 1 -0.000438771 -0.000344793 0.000419224 4 6 -0.000884895 -0.001789737 0.000240114 5 1 0.000448225 0.000356190 0.000399217 6 1 0.000376830 0.000399642 0.000011507 7 6 -0.000635759 0.001099483 -0.001795892 8 6 -0.000311256 0.001341010 0.000521404 9 1 -0.000114941 -0.000470420 0.000723093 10 1 -0.000026762 -0.000763213 0.000010584 11 1 0.000338699 -0.000536908 -0.000095604 12 6 0.000594467 -0.001149261 -0.001778788 13 6 0.000323646 -0.001326074 0.000551210 14 1 0.000131459 0.000490332 0.000706868 15 1 0.000026753 0.000763204 -0.000011290 16 1 -0.000340989 0.000534148 -0.000102668 ------------------------------------------------------------------- Cartesian Forces: Max 0.001795892 RMS 0.000752524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001833925 RMS 0.000448558 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 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 743111 trying DSYEV. 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=-4.23016229D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81107 0.22204 -0.03311 Iteration 1 RMS(Cart)= 0.01280193 RMS(Int)= 0.00012291 Iteration 2 RMS(Cart)= 0.00018280 RMS(Int)= 0.00003524 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003524 ClnCor: largest displacement from symmetrization is 1.03D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R2 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R3 2.92660 0.00183 -0.00122 0.00614 0.00492 2.93153 R4 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R5 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R6 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R7 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R8 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R9 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R10 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 R11 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 R12 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R13 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R14 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 R15 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 A1 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A2 1.90444 -0.00017 0.00094 -0.00314 -0.00219 1.90225 A3 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A4 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A5 1.91126 -0.00013 -0.00143 0.00303 0.00160 1.91287 A6 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A7 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A8 1.90444 -0.00017 0.00094 -0.00314 -0.00219 1.90225 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 1.91126 -0.00013 -0.00143 0.00303 0.00160 1.91287 A12 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A13 2.18215 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A14 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A15 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A16 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A17 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A18 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 A19 2.18215 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A20 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A21 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A22 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A23 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A24 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 D1 3.10292 -0.00004 0.00510 -0.00714 -0.00204 3.10088 D2 1.06225 -0.00019 0.00633 -0.01150 -0.00517 1.05709 D3 -1.07148 -0.00004 0.00414 -0.00491 -0.00077 -1.07225 D4 -1.13961 0.00010 0.00387 -0.00278 0.00109 -1.13852 D5 3.10292 -0.00004 0.00510 -0.00714 -0.00204 3.10088 D6 0.96918 0.00011 0.00291 -0.00055 0.00236 0.97154 D7 0.96918 0.00011 0.00291 -0.00055 0.00236 0.97154 D8 -1.07148 -0.00004 0.00414 -0.00491 -0.00077 -1.07225 D9 3.07797 0.00012 0.00195 0.00168 0.00363 3.08160 D10 -0.11827 -0.00013 0.01442 -0.02048 -0.00607 -0.12434 D11 3.02204 0.00042 0.01738 0.00460 0.02199 3.04403 D12 -2.18006 -0.00023 0.01681 -0.02732 -0.01051 -2.19057 D13 0.96025 0.00032 0.01978 -0.00223 0.01756 0.97780 D14 2.00184 -0.00026 0.01684 -0.02758 -0.01076 1.99108 D15 -1.14104 0.00029 0.01980 -0.00250 0.01731 -1.12373 D16 2.00184 -0.00026 0.01684 -0.02758 -0.01076 1.99108 D17 -1.14104 0.00029 0.01980 -0.00250 0.01731 -1.12373 D18 -2.18006 -0.00023 0.01681 -0.02732 -0.01051 -2.19057 D19 0.96025 0.00032 0.01978 -0.00223 0.01756 0.97780 D20 -0.11827 -0.00013 0.01442 -0.02048 -0.00607 -0.12434 D21 3.02204 0.00042 0.01738 0.00460 0.02199 3.04403 D22 3.13614 0.00088 0.00211 0.02737 0.02946 -3.11759 D23 0.01327 -0.00005 -0.00366 0.01175 0.00807 0.02134 D24 -0.00412 0.00031 -0.00098 0.00127 0.00031 -0.00381 D25 -3.12699 -0.00063 -0.00675 -0.01434 -0.02108 3.13512 D26 3.13614 0.00088 0.00211 0.02737 0.02946 -3.11759 D27 0.01327 -0.00005 -0.00366 0.01175 0.00807 0.02134 D28 -0.00412 0.00031 -0.00098 0.00127 0.00031 -0.00381 D29 -3.12699 -0.00063 -0.00675 -0.01434 -0.02108 3.13512 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.037327 0.001800 NO RMS Displacement 0.012898 0.001200 NO Predicted change in Energy=-8.918425D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852901 -0.503988 0.450696 2 1 0 1.281219 -0.026439 1.324112 3 1 0 1.298619 -0.044671 -0.427888 4 6 0 1.221512 -2.010763 0.467420 5 1 0 0.755770 -2.494219 -0.387507 6 1 0 0.813633 -2.463672 1.363452 7 6 0 -0.642598 -0.303658 0.423029 8 6 0 -1.344943 0.239921 1.394312 9 1 0 -1.143298 -0.664391 -0.459836 10 1 0 -2.411921 0.340130 1.334159 11 1 0 -0.881955 0.605776 2.292518 12 6 0 2.716038 -2.212266 0.410811 13 6 0 3.440801 -2.728818 1.380372 14 1 0 3.196098 -1.876414 -0.493083 15 1 0 4.506137 -2.831006 1.298407 16 1 0 2.998798 -3.069375 2.298868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083681 0.000000 3 H 1.086989 1.752181 0.000000 4 C 1.551298 2.162181 2.161721 0.000000 5 H 2.161721 3.048881 2.509303 1.086989 0.000000 6 H 2.162181 2.481993 3.048881 1.083681 1.752181 7 C 1.509111 2.142399 2.135289 2.528060 2.722309 8 C 2.504861 2.640568 3.223325 3.537145 3.881159 9 H 2.199911 3.076968 2.519530 2.874865 2.638175 10 H 3.485987 3.711301 4.125650 4.413589 4.586059 11 H 2.762898 2.452922 3.546631 3.821234 4.413009 12 C 2.528060 2.769596 2.722309 1.509111 2.135289 13 C 3.537145 3.459742 3.881159 2.504861 3.223325 14 H 2.874865 3.223565 2.638175 2.199911 2.519530 15 H 4.413589 4.273916 4.586059 3.485987 4.125650 16 H 3.821234 3.627629 4.413009 2.762898 3.546631 6 7 8 9 10 6 H 0.000000 7 C 2.769596 0.000000 8 C 3.459742 1.316114 0.000000 9 H 3.223565 1.077163 2.072753 0.000000 10 H 4.273916 2.091679 1.073360 2.415964 0.000000 11 H 3.627629 2.092689 1.074700 3.042544 1.824778 12 C 2.142399 3.863078 4.844797 4.248343 5.802005 13 C 2.640568 4.844797 5.631780 5.353708 6.608701 14 H 3.076968 4.248343 5.353708 4.505604 6.300934 15 H 3.711301 5.802005 6.608701 6.300934 7.610316 16 H 2.452922 4.942442 5.535137 5.527328 6.467709 11 12 13 14 15 11 H 0.000000 12 C 4.942442 0.000000 13 C 5.535137 1.316114 0.000000 14 H 5.527328 1.077163 2.072753 0.000000 15 H 6.467709 2.091679 1.073360 2.415964 0.000000 16 H 5.344812 2.092689 1.074700 3.042544 1.824778 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431012 0.644872 0.308450 2 1 0 -1.056580 0.650931 -0.576419 3 1 0 -1.086548 0.627347 1.175347 4 6 0 0.431012 -0.644872 0.308450 5 1 0 1.086548 -0.627347 1.175347 6 1 0 1.056580 -0.650931 -0.576419 7 6 0 0.431012 1.882836 0.350595 8 6 0 0.522291 2.767029 -0.619986 9 1 0 1.019192 2.009071 1.244120 10 1 0 1.168069 3.621442 -0.548916 11 1 0 -0.043914 2.672045 -1.528485 12 6 0 -0.431012 -1.882836 0.350595 13 6 0 -0.522291 -2.767029 -0.619986 14 1 0 -1.019192 -2.009071 1.244120 15 1 0 -1.168069 -3.621442 -0.548916 16 1 0 0.043914 -2.672045 -1.528485 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3517395 1.4261408 1.3802679 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 213.3581644914 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.692591466 A.U. after 10 cycles Convg = 0.3572D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080676 0.000958969 -0.000324496 2 1 -0.000112742 -0.000002683 0.000005487 3 1 -0.000001710 -0.000005794 0.000074960 4 6 -0.000087840 -0.000967606 -0.000295721 5 1 0.000003439 0.000007879 0.000074710 6 1 0.000112838 0.000002798 0.000002805 7 6 -0.000009396 -0.000697629 0.000330854 8 6 -0.000011796 -0.000213241 0.000188707 9 1 0.000112054 0.000223570 -0.000026833 10 1 -0.000000539 0.000230091 -0.000101842 11 1 0.000033447 0.000103822 -0.000156191 12 6 0.000016810 0.000706567 0.000310997 13 6 0.000016083 0.000218409 0.000182374 14 1 -0.000112572 -0.000224194 -0.000018004 15 1 -0.000001739 -0.000232837 -0.000095382 16 1 -0.000037012 -0.000108120 -0.000152426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000967606 RMS 0.000280636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000558684 RMS 0.000130254 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= 2.5199D+00 2.2773D-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=-4.20965129D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80235 0.21942 -0.10375 0.08198 Iteration 1 RMS(Cart)= 0.01599603 RMS(Int)= 0.00012558 Iteration 2 RMS(Cart)= 0.00022319 RMS(Int)= 0.00001042 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001042 ClnCor: largest displacement from symmetrization is 2.98D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R2 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R3 2.93153 0.00056 -0.00086 0.00269 0.00184 2.93336 R4 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R5 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R6 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R7 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R8 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R9 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R10 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 R11 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 R12 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R13 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R14 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 R15 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 A1 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A2 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A3 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A4 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A5 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A6 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A7 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A8 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 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 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A12 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A13 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A14 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A15 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A16 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A17 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A18 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 A19 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A20 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A21 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A22 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A23 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A24 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 D1 3.10088 -0.00004 0.00053 0.00579 0.00633 3.10720 D2 1.05709 -0.00010 0.00024 0.00509 0.00533 1.06241 D3 -1.07225 0.00001 0.00075 0.00621 0.00696 -1.06529 D4 -1.13852 0.00003 0.00083 0.00650 0.00733 -1.13119 D5 3.10088 -0.00004 0.00053 0.00579 0.00633 3.10720 D6 0.97154 0.00007 0.00104 0.00692 0.00796 0.97950 D7 0.97154 0.00007 0.00104 0.00692 0.00796 0.97950 D8 -1.07225 0.00001 0.00075 0.00621 0.00696 -1.06529 D9 3.08160 0.00012 0.00126 0.00734 0.00860 3.09020 D10 -0.12434 0.00015 0.02264 0.00027 0.02291 -0.10143 D11 3.04403 -0.00007 0.01450 -0.00074 0.01376 3.05780 D12 -2.19057 0.00013 0.02283 0.00050 0.02334 -2.16723 D13 0.97780 -0.00009 0.01470 -0.00050 0.01420 0.99200 D14 1.99108 0.00013 0.02264 -0.00022 0.02242 2.01350 D15 -1.12373 -0.00009 0.01450 -0.00123 0.01327 -1.11045 D16 1.99108 0.00013 0.02264 -0.00022 0.02242 2.01350 D17 -1.12373 -0.00009 0.01450 -0.00123 0.01327 -1.11045 D18 -2.19057 0.00013 0.02283 0.00050 0.02334 -2.16723 D19 0.97780 -0.00009 0.01470 -0.00050 0.01420 0.99200 D20 -0.12434 0.00015 0.02264 0.00027 0.02291 -0.10143 D21 3.04403 -0.00007 0.01450 -0.00074 0.01376 3.05780 D22 -3.11759 -0.00033 -0.00839 -0.00071 -0.00911 -3.12669 D23 0.02134 0.00003 -0.00262 -0.00116 -0.00378 0.01756 D24 -0.00381 -0.00010 0.00006 0.00032 0.00039 -0.00342 D25 3.13512 0.00025 0.00584 -0.00013 0.00571 3.14083 D26 -3.11759 -0.00033 -0.00839 -0.00071 -0.00911 -3.12669 D27 0.02134 0.00003 -0.00262 -0.00116 -0.00378 0.01756 D28 -0.00381 -0.00010 0.00006 0.00032 0.00039 -0.00342 D29 3.13512 0.00025 0.00584 -0.00013 0.00571 3.14083 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.054925 0.001800 NO RMS Displacement 0.015990 0.001200 NO Predicted change in Energy=-1.101861D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848183 -0.504663 0.450115 2 1 0 1.275709 -0.023618 1.321932 3 1 0 1.287569 -0.042813 -0.430150 4 6 0 1.226215 -2.010105 0.466712 5 1 0 0.766765 -2.496143 -0.389971 6 1 0 0.819091 -2.466554 1.361224 7 6 0 -0.648613 -0.313434 0.428629 8 6 0 -1.346829 0.248692 1.392434 9 1 0 -1.152498 -0.689398 -0.445815 10 1 0 -2.413938 0.349131 1.334531 11 1 0 -0.879116 0.634494 2.279641 12 6 0 2.722176 -2.202339 0.415996 13 6 0 3.442646 -2.737639 1.378696 14 1 0 3.205612 -1.851029 -0.479979 15 1 0 4.508166 -2.839994 1.298982 16 1 0 2.995671 -3.098440 2.286864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083627 0.000000 3 H 1.086845 1.752227 0.000000 4 C 1.552270 2.163327 2.162953 0.000000 5 H 2.162953 3.050085 2.508322 1.086845 0.000000 6 H 2.163327 2.485555 3.050085 1.083627 1.752227 7 C 1.509114 2.141261 2.135308 2.528858 2.727199 8 C 2.504713 2.637581 3.216651 3.546785 3.895943 9 H 2.199896 3.076424 2.524331 2.869713 2.636478 10 H 3.486056 3.708450 4.119330 4.423779 4.602864 11 H 2.761957 2.448181 3.535002 3.835758 4.431325 12 C 2.528858 2.767637 2.727199 1.509114 2.135308 13 C 3.546785 3.473434 3.895943 2.504713 3.216651 14 H 2.869713 3.211050 2.636478 2.199896 2.524331 15 H 4.423779 4.287339 4.602864 3.486056 4.119330 16 H 3.835758 3.652930 4.431325 2.761957 3.535002 6 7 8 9 10 6 H 0.000000 7 C 2.767637 0.000000 8 C 3.473434 1.316212 0.000000 9 H 3.211050 1.076987 2.072905 0.000000 10 H 4.287339 2.091895 1.073389 2.416485 0.000000 11 H 3.652930 2.092354 1.074585 3.042291 1.824923 12 C 2.141261 3.863980 4.849515 4.247919 5.808044 13 C 2.637581 4.849515 5.644239 5.351587 6.620399 14 H 3.076424 4.247919 5.351587 4.510397 6.301785 15 H 3.708450 5.808044 6.620399 6.301785 7.621503 16 H 2.448181 4.948747 5.555233 5.520718 6.485103 11 12 13 14 15 11 H 0.000000 12 C 4.948747 0.000000 13 C 5.555233 1.316212 0.000000 14 H 5.520718 1.076987 2.072905 0.000000 15 H 6.485103 2.091895 1.073389 2.416485 0.000000 16 H 5.380412 2.092354 1.074585 3.042291 1.824923 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431185 0.645341 0.309741 2 1 0 -1.058867 0.650612 -0.573569 3 1 0 -1.084264 0.630310 1.178357 4 6 0 0.431185 -0.645341 0.309741 5 1 0 1.084264 -0.630310 1.178357 6 1 0 1.058867 -0.650612 -0.573569 7 6 0 0.431185 1.883259 0.345847 8 6 0 0.500549 2.777375 -0.617563 9 1 0 1.032182 2.005124 1.231202 10 1 0 1.141190 3.635865 -0.548743 11 1 0 -0.083235 2.688918 -1.515397 12 6 0 -0.431185 -1.883259 0.345847 13 6 0 -0.500549 -2.777375 -0.617563 14 1 0 -1.032182 -2.005124 1.231202 15 1 0 -1.141190 -3.635865 -0.548743 16 1 0 0.083235 -2.688918 -1.515397 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4161099 1.4212906 1.3769494 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 213.2745580073 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.692601805 A.U. after 10 cycles Convg = 0.2828D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000200109 0.000095161 0.000045416 2 1 0.000030195 -0.000041903 0.000011544 3 1 0.000024564 -0.000053342 -0.000055415 4 6 0.000201135 -0.000093924 0.000043415 5 1 -0.000025854 0.000051786 -0.000056297 6 1 -0.000029934 0.000042218 0.000011067 7 6 0.000062305 0.000053642 0.000131007 8 6 0.000053942 -0.000089965 -0.000099624 9 1 0.000006561 -0.000010033 -0.000035261 10 1 0.000005612 0.000015220 0.000001279 11 1 -0.000010721 0.000001365 0.000001790 12 6 -0.000059245 -0.000049954 0.000133854 13 6 -0.000056257 0.000087174 -0.000100818 14 1 -0.000007377 0.000009049 -0.000035366 15 1 -0.000005576 -0.000015177 0.000001831 16 1 0.000010759 -0.000001318 0.000001579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201135 RMS 0.000066803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000127947 RMS 0.000038802 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= 2.5199D+00 2.1234D-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=-2.41999269D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80763 0.14672 0.05658 -0.01637 0.00543 Iteration 1 RMS(Cart)= 0.00331347 RMS(Int)= 0.00000560 Iteration 2 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 ClnCor: largest displacement from symmetrization is 1.05D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R2 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R3 2.93336 -0.00002 -0.00051 0.00057 0.00006 2.93342 R4 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R5 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R6 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R7 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R8 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R9 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R10 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R11 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 R12 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R13 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R14 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R15 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 A1 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A2 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A3 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A4 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A5 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A6 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A7 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A8 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 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 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A12 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A13 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A14 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A15 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A16 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A17 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A18 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 A19 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A20 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A21 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A22 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A23 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A24 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 D1 3.10720 0.00001 -0.00139 -0.00057 -0.00195 3.10525 D2 1.06241 0.00002 -0.00116 -0.00072 -0.00188 1.06053 D3 -1.06529 -0.00001 -0.00150 -0.00081 -0.00230 -1.06759 D4 -1.13119 -0.00001 -0.00162 -0.00041 -0.00202 -1.13321 D5 3.10720 0.00001 -0.00139 -0.00057 -0.00195 3.10525 D6 0.97950 -0.00002 -0.00173 -0.00065 -0.00237 0.97713 D7 0.97950 -0.00002 -0.00173 -0.00065 -0.00237 0.97713 D8 -1.06529 -0.00001 -0.00150 -0.00081 -0.00230 -1.06759 D9 3.09020 -0.00003 -0.00183 -0.00089 -0.00272 3.08747 D10 -0.10143 0.00002 -0.00393 0.00032 -0.00360 -0.10504 D11 3.05780 0.00002 -0.00372 0.00041 -0.00331 3.05448 D12 -2.16723 -0.00005 -0.00396 -0.00036 -0.00433 -2.17156 D13 0.99200 -0.00005 -0.00376 -0.00028 -0.00404 0.98796 D14 2.01350 0.00000 -0.00379 0.00014 -0.00364 2.00986 D15 -1.11045 0.00000 -0.00358 0.00023 -0.00335 -1.11381 D16 2.01350 0.00000 -0.00379 0.00014 -0.00364 2.00986 D17 -1.11045 0.00000 -0.00358 0.00023 -0.00335 -1.11381 D18 -2.16723 -0.00005 -0.00396 -0.00036 -0.00433 -2.17156 D19 0.99200 -0.00005 -0.00376 -0.00028 -0.00404 0.98796 D20 -0.10143 0.00002 -0.00393 0.00032 -0.00360 -0.10504 D21 3.05780 0.00002 -0.00372 0.00041 -0.00331 3.05448 D22 -3.12669 -0.00001 0.00018 -0.00019 -0.00001 -3.12670 D23 0.01756 0.00000 0.00051 -0.00021 0.00030 0.01786 D24 -0.00342 -0.00001 -0.00003 -0.00028 -0.00031 -0.00373 D25 3.14083 0.00000 0.00029 -0.00030 -0.00001 3.14083 D26 -3.12669 -0.00001 0.00018 -0.00019 -0.00001 -3.12670 D27 0.01756 0.00000 0.00051 -0.00021 0.00030 0.01786 D28 -0.00342 -0.00001 -0.00003 -0.00028 -0.00031 -0.00373 D29 3.14083 0.00000 0.00029 -0.00030 -0.00001 3.14083 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.010184 0.001800 NO RMS Displacement 0.003315 0.001200 NO Predicted change in Energy=-5.426995D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848981 -0.504436 0.451159 2 1 0 1.276303 -0.024254 1.323555 3 1 0 1.289953 -0.043299 -0.428735 4 6 0 1.225441 -2.010303 0.467780 5 1 0 0.764414 -2.495616 -0.388516 6 1 0 0.818535 -2.465872 1.362843 7 6 0 -0.647381 -0.311913 0.427740 8 6 0 -1.347072 0.246908 1.392240 9 1 0 -1.149805 -0.684366 -0.449088 10 1 0 -2.413988 0.348379 1.332629 11 1 0 -0.880892 0.629162 2.281782 12 6 0 2.720925 -2.203885 0.415179 13 6 0 3.442884 -2.735861 1.378446 14 1 0 3.202845 -1.856149 -0.483048 15 1 0 4.508172 -2.839295 1.297060 16 1 0 2.997495 -3.093051 2.288815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083630 0.000000 3 H 1.086884 1.752447 0.000000 4 C 1.552300 2.163176 2.162639 0.000000 5 H 2.162639 3.049729 2.508320 1.086884 0.000000 6 H 2.163176 2.484471 3.049729 1.083630 1.752447 7 C 1.508878 2.141446 2.135174 2.528556 2.725436 8 C 2.504555 2.638246 3.217774 3.545060 3.892416 9 H 2.199537 3.076363 2.522658 2.870636 2.636006 10 H 3.485864 3.709069 4.120073 4.422307 4.599227 11 H 2.762007 2.449213 3.537185 3.833278 4.427388 12 C 2.528556 2.768189 2.725436 1.508878 2.135174 13 C 3.545060 3.471296 3.892416 2.504555 3.217774 14 H 2.870636 3.214221 2.636006 2.199537 2.522658 15 H 4.422307 4.286039 4.599227 3.485864 4.120073 16 H 3.833278 3.648526 4.427388 2.762007 3.537185 6 7 8 9 10 6 H 0.000000 7 C 2.768189 0.000000 8 C 3.471296 1.316095 0.000000 9 H 3.214221 1.077023 2.072842 0.000000 10 H 4.286039 2.091820 1.073388 2.416451 0.000000 11 H 3.648526 2.092276 1.074583 3.042256 1.824860 12 C 2.141446 3.863315 4.848673 4.247169 5.807160 13 C 2.638246 4.848673 5.642763 5.351756 6.619485 14 H 3.076363 4.247169 5.351756 4.507748 6.301226 15 H 3.709069 5.807160 6.619485 6.301226 7.620947 16 H 2.449213 4.948075 5.552876 5.522496 6.483971 11 12 13 14 15 11 H 0.000000 12 C 4.948075 0.000000 13 C 5.552876 1.316095 0.000000 14 H 5.522496 1.077023 2.072842 0.000000 15 H 6.483971 2.091820 1.073388 2.416451 0.000000 16 H 5.375575 2.092276 1.074583 3.042256 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431192 0.645354 0.308680 2 1 0 -1.058082 0.650855 -0.575194 3 1 0 -1.084818 0.629355 1.176917 4 6 0 0.431192 -0.645354 0.308680 5 1 0 1.084818 -0.629355 1.176917 6 1 0 1.058082 -0.650855 -0.575194 7 6 0 0.431192 1.882916 0.346696 8 6 0 0.504946 2.775828 -0.617345 9 1 0 1.028693 2.005427 1.234369 10 1 0 1.145564 3.634197 -0.546835 11 1 0 -0.075230 2.686735 -1.517448 12 6 0 -0.431192 -1.882916 0.346696 13 6 0 -0.504946 -2.775828 -0.617345 14 1 0 -1.028693 -2.005427 1.234369 15 1 0 -1.145564 -3.634197 -0.546835 16 1 0 0.075230 -2.686735 -1.517448 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171205 1.4219922 1.3774987 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 213.2979185288 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.692602353 A.U. after 9 cycles Convg = 0.3077D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043189 0.000064585 -0.000000660 2 1 0.000007043 -0.000008294 -0.000006837 3 1 0.000005651 -0.000006854 -0.000001246 4 6 0.000043183 -0.000064592 0.000000141 5 1 -0.000005680 0.000006819 -0.000001305 6 1 -0.000007201 0.000008103 -0.000006900 7 6 0.000028690 -0.000008292 0.000002943 8 6 -0.000023419 0.000008755 0.000006587 9 1 0.000000397 0.000000621 -0.000009032 10 1 0.000001750 -0.000002558 0.000003801 11 1 -0.000000216 0.000003747 0.000003993 12 6 -0.000028617 0.000008380 0.000003373 13 6 0.000023568 -0.000008576 0.000006285 14 1 -0.000000605 -0.000000872 -0.000009000 15 1 -0.000001663 0.000002663 0.000003768 16 1 0.000000310 -0.000003634 0.000004089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064592 RMS 0.000018243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000055815 RMS 0.000009843 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=-1.37384312D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04959 -0.05064 0.00186 0.00092 -0.00173 Iteration 1 RMS(Cart)= 0.00045933 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.15D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R2 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R3 2.93342 0.00006 0.00002 0.00022 0.00024 2.93366 R4 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R5 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R6 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R7 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R8 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R9 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R10 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R11 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R12 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R13 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R14 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R15 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 A1 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A2 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A3 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A4 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A5 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A6 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A7 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A8 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 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 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A12 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A13 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A14 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A15 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A16 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A17 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A18 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 A19 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A20 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A21 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A22 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A23 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A24 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 D1 3.10525 0.00000 -0.00015 0.00037 0.00021 3.10546 D2 1.06053 0.00001 -0.00016 0.00047 0.00030 1.06083 D3 -1.06759 0.00000 -0.00016 0.00040 0.00023 -1.06736 D4 -1.13321 -0.00001 -0.00015 0.00027 0.00012 -1.13309 D5 3.10525 0.00000 -0.00015 0.00037 0.00021 3.10546 D6 0.97713 0.00000 -0.00016 0.00030 0.00015 0.97728 D7 0.97713 0.00000 -0.00016 0.00030 0.00015 0.97728 D8 -1.06759 0.00000 -0.00016 0.00040 0.00023 -1.06736 D9 3.08747 0.00000 -0.00017 0.00033 0.00017 3.08764 D10 -0.10504 0.00000 -0.00043 -0.00013 -0.00056 -0.10559 D11 3.05448 0.00000 -0.00040 -0.00017 -0.00057 3.05391 D12 -2.17156 0.00000 -0.00049 -0.00019 -0.00068 -2.17224 D13 0.98796 -0.00001 -0.00046 -0.00023 -0.00070 0.98726 D14 2.00986 0.00000 -0.00045 -0.00015 -0.00060 2.00925 D15 -1.11381 0.00000 -0.00043 -0.00019 -0.00062 -1.11443 D16 2.00986 0.00000 -0.00045 -0.00015 -0.00060 2.00925 D17 -1.11381 0.00000 -0.00043 -0.00019 -0.00062 -1.11443 D18 -2.17156 0.00000 -0.00049 -0.00019 -0.00068 -2.17224 D19 0.98796 -0.00001 -0.00046 -0.00023 -0.00070 0.98726 D20 -0.10504 0.00000 -0.00043 -0.00013 -0.00056 -0.10559 D21 3.05448 0.00000 -0.00040 -0.00017 -0.00057 3.05391 D22 -3.12670 0.00000 0.00002 0.00011 0.00013 -3.12657 D23 0.01786 0.00000 0.00006 0.00003 0.00009 0.01795 D24 -0.00373 0.00000 -0.00001 0.00016 0.00015 -0.00358 D25 3.14083 0.00000 0.00004 0.00007 0.00011 3.14093 D26 -3.12670 0.00000 0.00002 0.00011 0.00013 -3.12657 D27 0.01786 0.00000 0.00006 0.00003 0.00009 0.01795 D28 -0.00373 0.00000 -0.00001 0.00016 0.00015 -0.00358 D29 3.14083 0.00000 0.00004 0.00007 0.00011 3.14093 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001469 0.001800 YES RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-2.090827D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0836 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5523 -DE/DX = 0.0001 ! ! R4 R(1,7) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0869 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0836 -DE/DX = 0.0 ! ! R7 R(4,12) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3161 -DE/DX = 0.0 ! ! R9 R(7,9) 1.077 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0746 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.077 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.6829 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0027 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.3056 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7752 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.6125 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.3737 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.7752 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.0027 -DE/DX = 0.0 ! ! A9 A(1,4,12) 111.3737 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.6829 -DE/DX = 0.0 ! ! A11 A(5,4,12) 109.6125 -DE/DX = 0.0 ! ! A12 A(6,4,12) 110.3056 -DE/DX = 0.0 ! ! A13 A(1,7,8) 124.7526 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.5396 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6999 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8621 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8069 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3308 -DE/DX = 0.0 ! ! A19 A(4,12,13) 124.7526 -DE/DX = 0.0 ! ! A20 A(4,12,14) 115.5396 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6999 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8621 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8069 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3308 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.9177 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 60.7638 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) -61.1685 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -64.9284 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 177.9177 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) 55.9854 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 55.9854 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -61.1685 -DE/DX = 0.0 ! ! D9 D(7,1,4,12) 176.8993 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -6.0181 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 175.0091 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -124.4214 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) 56.6059 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 115.1563 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -63.8164 -DE/DX = 0.0 ! ! D16 D(1,4,12,13) 115.1563 -DE/DX = 0.0 ! ! D17 D(1,4,12,14) -63.8164 -DE/DX = 0.0 ! ! D18 D(5,4,12,13) -124.4214 -DE/DX = 0.0 ! ! D19 D(5,4,12,14) 56.6059 -DE/DX = 0.0 ! ! D20 D(6,4,12,13) -6.0181 -DE/DX = 0.0 ! ! D21 D(6,4,12,14) 175.0091 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) -179.1468 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) 1.0232 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.2138 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.9562 -DE/DX = 0.0 ! ! D26 D(4,12,13,15) -179.1468 -DE/DX = 0.0 ! ! D27 D(4,12,13,16) 1.0232 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.2138 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.9562 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848981 -0.504436 0.451159 2 1 0 1.276303 -0.024254 1.323555 3 1 0 1.289953 -0.043299 -0.428735 4 6 0 1.225441 -2.010303 0.467780 5 1 0 0.764414 -2.495616 -0.388516 6 1 0 0.818535 -2.465872 1.362843 7 6 0 -0.647381 -0.311913 0.427740 8 6 0 -1.347072 0.246908 1.392240 9 1 0 -1.149805 -0.684366 -0.449088 10 1 0 -2.413988 0.348379 1.332629 11 1 0 -0.880892 0.629162 2.281782 12 6 0 2.720925 -2.203885 0.415179 13 6 0 3.442884 -2.735861 1.378446 14 1 0 3.202845 -1.856149 -0.483048 15 1 0 4.508172 -2.839295 1.297060 16 1 0 2.997495 -3.093051 2.288815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083630 0.000000 3 H 1.086884 1.752447 0.000000 4 C 1.552300 2.163176 2.162639 0.000000 5 H 2.162639 3.049729 2.508320 1.086884 0.000000 6 H 2.163176 2.484471 3.049729 1.083630 1.752447 7 C 1.508878 2.141446 2.135174 2.528556 2.725436 8 C 2.504555 2.638246 3.217774 3.545060 3.892416 9 H 2.199537 3.076363 2.522658 2.870636 2.636006 10 H 3.485864 3.709069 4.120073 4.422307 4.599227 11 H 2.762007 2.449213 3.537185 3.833278 4.427388 12 C 2.528556 2.768189 2.725436 1.508878 2.135174 13 C 3.545060 3.471296 3.892416 2.504555 3.217774 14 H 2.870636 3.214221 2.636006 2.199537 2.522658 15 H 4.422307 4.286039 4.599227 3.485864 4.120073 16 H 3.833278 3.648526 4.427388 2.762007 3.537185 6 7 8 9 10 6 H 0.000000 7 C 2.768189 0.000000 8 C 3.471296 1.316095 0.000000 9 H 3.214221 1.077023 2.072842 0.000000 10 H 4.286039 2.091820 1.073388 2.416451 0.000000 11 H 3.648526 2.092276 1.074583 3.042256 1.824860 12 C 2.141446 3.863315 4.848673 4.247169 5.807160 13 C 2.638246 4.848673 5.642763 5.351756 6.619485 14 H 3.076363 4.247169 5.351756 4.507748 6.301226 15 H 3.709069 5.807160 6.619485 6.301226 7.620947 16 H 2.449213 4.948075 5.552876 5.522496 6.483971 11 12 13 14 15 11 H 0.000000 12 C 4.948075 0.000000 13 C 5.552876 1.316095 0.000000 14 H 5.522496 1.077023 2.072842 0.000000 15 H 6.483971 2.091820 1.073388 2.416451 0.000000 16 H 5.375575 2.092276 1.074583 3.042256 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431192 0.645354 0.308680 2 1 0 -1.058082 0.650855 -0.575194 3 1 0 -1.084818 0.629355 1.176917 4 6 0 0.431192 -0.645354 0.308680 5 1 0 1.084818 -0.629355 1.176917 6 1 0 1.058082 -0.650855 -0.575194 7 6 0 0.431192 1.882916 0.346696 8 6 0 0.504946 2.775828 -0.617345 9 1 0 1.028693 2.005427 1.234369 10 1 0 1.145564 3.634197 -0.546835 11 1 0 -0.075230 2.686735 -1.517448 12 6 0 -0.431192 -1.882916 0.346696 13 6 0 -0.504946 -2.775828 -0.617345 14 1 0 -1.028693 -2.005427 1.234369 15 1 0 -1.145564 -3.634197 -0.546835 16 1 0 0.075230 -2.686735 -1.517448 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171205 1.4219922 1.3774987 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) 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 5.464907 0.389223 0.385503 0.233633 -0.050094 -0.042666 2 H 0.389223 0.488041 -0.022514 -0.042666 0.003074 -0.001121 3 H 0.385503 -0.022514 0.512173 -0.050094 -0.000965 0.003074 4 C 0.233633 -0.042666 -0.050094 5.464907 0.385503 0.389223 5 H -0.050094 0.003074 -0.000965 0.385503 0.512173 -0.022514 6 H -0.042666 -0.001121 0.003074 0.389223 -0.022514 0.488041 7 C 0.272591 -0.047386 -0.048110 -0.081859 0.000337 0.000413 8 C -0.079776 0.001737 0.000964 0.000823 0.000192 0.000842 9 H -0.040288 0.002134 -0.000486 -0.000070 0.001577 0.000191 10 H 0.002631 0.000057 -0.000062 -0.000068 0.000000 -0.000009 11 H -0.001871 0.002201 0.000058 0.000055 0.000004 0.000054 12 C -0.081859 0.000413 0.000337 0.272591 -0.048110 -0.047386 13 C 0.000823 0.000842 0.000192 -0.079776 0.000964 0.001737 14 H -0.000070 0.000191 0.001577 -0.040288 -0.000486 0.002134 15 H -0.000068 -0.000009 0.000000 0.002631 -0.000062 0.000057 16 H 0.000055 0.000054 0.000004 -0.001871 0.000058 0.002201 7 8 9 10 11 12 1 C 0.272591 -0.079776 -0.040288 0.002631 -0.001871 -0.081859 2 H -0.047386 0.001737 0.002134 0.000057 0.002201 0.000413 3 H -0.048110 0.000964 -0.000486 -0.000062 0.000058 0.000337 4 C -0.081859 0.000823 -0.000070 -0.000068 0.000055 0.272591 5 H 0.000337 0.000192 0.001577 0.000000 0.000004 -0.048110 6 H 0.000413 0.000842 0.000191 -0.000009 0.000054 -0.047386 7 C 5.269494 0.545288 0.397885 -0.051328 -0.054735 0.004570 8 C 0.545288 5.194367 -0.040748 0.396082 0.399774 -0.000035 9 H 0.397885 -0.040748 0.460062 -0.002132 0.002314 -0.000063 10 H -0.051328 0.396082 -0.002132 0.466465 -0.021613 0.000001 11 H -0.054735 0.399774 0.002314 -0.021613 0.468200 -0.000002 12 C 0.004570 -0.000035 -0.000063 0.000001 -0.000002 5.269494 13 C -0.000035 0.000000 0.000000 0.000000 0.000000 0.545288 14 H -0.000063 0.000000 0.000002 0.000000 0.000000 0.397885 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051328 16 H -0.000002 0.000000 0.000000 0.000000 0.000000 -0.054735 13 14 15 16 1 C 0.000823 -0.000070 -0.000068 0.000055 2 H 0.000842 0.000191 -0.000009 0.000054 3 H 0.000192 0.001577 0.000000 0.000004 4 C -0.079776 -0.040288 0.002631 -0.001871 5 H 0.000964 -0.000486 -0.000062 0.000058 6 H 0.001737 0.002134 0.000057 0.002201 7 C -0.000035 -0.000063 0.000001 -0.000002 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000002 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.545288 0.397885 -0.051328 -0.054735 13 C 5.194367 -0.040748 0.396082 0.399774 14 H -0.040748 0.460062 -0.002132 0.002314 15 H 0.396082 -0.002132 0.466465 -0.021613 16 H 0.399774 0.002314 -0.021613 0.468200 Mulliken atomic charges: 1 1 C -0.452674 2 H 0.225730 3 H 0.218349 4 C -0.452674 5 H 0.218349 6 H 0.225730 7 C -0.207061 8 C -0.419508 9 H 0.219624 10 H 0.209976 11 H 0.205563 12 C -0.207061 13 C -0.419508 14 H 0.219624 15 H 0.209976 16 H 0.205563 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008595 4 C -0.008595 7 C 0.012563 8 C -0.003969 12 C 0.012563 13 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= 0.0000 Z= 0.2021 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9996 YY= -39.8971 ZZ= -37.1324 XY= 2.0148 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9899 YY= -0.8874 ZZ= 1.8773 XY= 2.0148 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0825 XYY= 0.0000 XXY= 0.0000 XXZ= 2.3111 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.3963 XYZ= 3.7355 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.8893 YYYY= -989.6785 ZZZZ= -120.6280 XXXY= -82.4533 XXXZ= 0.0000 YYYX= -33.8177 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -182.0416 XXZZ= -39.1379 YYZZ= -179.7619 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -28.4122 N-N= 2.132979185288D+02 E-N=-9.647767093859D+02 KE= 2.312831322235D+02 Symmetry A KE= 1.169401543831D+02 Symmetry B KE= 1.143429778404D+02 1|1|UNPC-CHWS-270|FOpt|RHF|3-21G|C6H10|MAW210|26-Nov-2012|0||# opt hf/ 3-21g geom=connectivity||anti1_opt_maw||0,1|C,0.848980809,-0.504435565 9,0.4511589943|H,1.2763032953,-0.0242540572,1.3235549425|H,1.289953247 9,-0.0432989822,-0.4287352945|C,1.2254413921,-2.0103031431,0.467779937 5|H,0.7644141029,-2.495616472,-0.3885158126|H,0.8185349416,-2.46587248 62,1.3628426131|C,-0.6473811248,-0.3119126351,0.4277403621|C,-1.347071 8814,0.2469078927,1.3922395751|H,-1.1498048502,-0.6843664882,-0.449087 5688|H,-2.4139884086,0.348379255,1.3326289389|H,-0.8808921395,0.629162 3101,2.2817820223|C,2.720925217,-2.2038846614,0.4151788606|C,3.4428837 353,-2.7358607104,1.3784460355|H,3.202845162,-1.8561487527,-0.48304805 8|H,4.5081715947,-2.8392954824,1.2970595133|H,2.9974948933,-3.09305105 2,2.2888149694||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6926024|RMS D=3.077e-009|RMSF=1.824e-005|Dipole=-0.0009184,-0.0011071,-0.0795058|Q uadrupole=0.7967771,-2.1917797,1.3950026,0.1075517,0.005421,0.0487145| PG=C02 [X(C6H10)]||@ WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM THAT IS IN IT -- AND STOP THERE; LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID. SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 14:16:43 2012.