Entering Link 1 = C:\G03W\l1.exe PID= 5056. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 24-Feb-2009 ****************************************** %chk=Haxadiene_Anti1.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=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=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- Hexadiene_Anti1 --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 H 4 B5 1 A4 2 D3 0 C 4 B6 1 A5 2 D4 0 H 7 B7 4 A6 1 D5 0 C 1 B8 4 A7 7 D6 0 H 9 B9 1 A8 4 D7 0 C 7 B10 4 A9 1 D8 0 H 11 B11 7 A10 4 D9 0 H 11 B12 7 A11 4 D10 0 C 9 B13 1 A12 4 D11 0 H 14 B14 9 A13 1 D12 0 H 14 B15 9 A14 1 D13 0 Variables: B1 1.07 B2 1.07 B3 1.54 B4 1.07 B5 1.07 B6 1.54 B7 1.07 B8 1.54 B9 1.07 B10 1.3552 B11 1.07 B12 1.07 B13 1.3552 B14 1.07 B15 1.07 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 120. A7 109.47122 A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. D1 -120. D2 -180. D3 -60. D4 60. D5 -30. D6 -180. D7 -30. D8 150. D9 0. D10 -180. D11 150. D12 0. D13 180. 6 tetrahedral angles replaced. 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(1,9) 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(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,11) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 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(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,11) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,11) 120.0 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A19 A(7,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(7,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(9,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 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(3,1,4,7) -60.0 estimate D2E/DX2 ! ! D7 D(9,1,4,5) -60.0 estimate D2E/DX2 ! ! D8 D(9,1,4,6) 60.0 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 90.0 estimate D2E/DX2 ! ! D11 D(2,1,9,14) -90.0 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -150.0 estimate D2E/DX2 ! ! D13 D(3,1,9,14) 30.0 estimate D2E/DX2 ! ! D14 D(4,1,9,10) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,9,14) 150.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -30.0 estimate D2E/DX2 ! ! D17 D(1,4,7,11) 150.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -150.0 estimate D2E/DX2 ! ! D19 D(5,4,7,11) 30.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 90.0 estimate D2E/DX2 ! ! D21 D(6,4,7,11) -90.0 estimate D2E/DX2 ! ! D22 D(4,7,11,12) 0.0 estimate D2E/DX2 ! ! D23 D(4,7,11,13) 180.0 estimate D2E/DX2 ! ! D24 D(8,7,11,12) 180.0 estimate D2E/DX2 ! ! D25 D(8,7,11,13) 0.0 estimate D2E/DX2 ! ! D26 D(1,9,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(1,9,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(10,9,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 0.0 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070000 3 1 0 1.008806 0.000000 -0.356667 4 6 0 -0.725963 1.257405 -0.513333 5 1 0 -0.725963 1.257405 -1.583333 6 1 0 -1.734769 1.257405 -0.156667 7 6 0 0.000000 2.514809 0.000000 8 1 0 0.519701 2.488312 0.934938 9 6 0 -0.725963 -1.257405 -0.513333 10 1 0 -1.780664 -1.230907 -0.691667 11 6 0 -0.019376 3.654886 -0.732404 12 1 0 -0.539078 3.681384 -1.667342 13 1 0 0.485027 4.528538 -0.375738 14 6 0 -0.028987 -2.397482 -0.739200 15 1 0 1.025715 -2.423980 -0.560867 16 1 0 -0.533390 -3.271133 -1.095867 --------------------------------------------------------------------- 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 2.514809 2.732978 2.732978 1.540000 2.148263 8 H 2.708485 2.545589 2.845902 2.272510 3.067328 9 C 1.540000 2.148263 2.148263 2.514809 2.732978 10 H 2.272510 2.790944 3.067328 2.708485 2.845902 11 C 3.727598 4.075197 3.815302 2.509019 2.640315 12 H 4.077159 4.619116 4.203142 2.691159 2.432624 13 H 4.569911 4.778395 4.558768 3.490808 3.691218 14 C 2.509019 3.003658 2.640315 3.727598 3.815302 15 H 2.691159 3.096368 2.432624 4.077159 4.203142 16 H 3.490808 3.959267 3.691218 4.569911 4.558768 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.790944 1.070000 0.000000 9 C 2.732978 3.875582 4.204707 0.000000 10 H 2.545589 4.204707 4.665845 1.070000 0.000000 11 C 3.003658 1.355200 2.105120 4.967682 5.193724 12 H 3.096368 2.105120 3.052261 5.075263 5.159853 13 H 3.959267 2.105120 2.425200 5.912915 6.197126 14 C 4.075197 4.967682 5.193724 1.355200 2.105120 15 H 4.619116 5.075263 5.159853 2.105120 3.052261 16 H 4.778395 5.912915 6.197126 2.105120 2.425200 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 6.052379 6.170434 6.954571 0.000000 15 H 6.170434 6.399088 6.975967 1.070000 0.000000 16 H 6.954571 6.975967 7.898773 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 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 -0.189132 0.746411 0.204111 2 1 0 -0.765689 0.968256 1.077762 3 1 0 -0.765689 0.968256 -0.669540 4 6 0 0.189132 -0.746411 0.204111 5 1 0 0.765689 -0.968256 -0.669540 6 1 0 0.765689 -0.968256 1.077762 7 6 0 -1.092225 -1.600649 0.204111 8 1 0 -1.982519 -1.229693 0.667434 9 6 0 1.092225 1.600649 0.204111 10 1 0 1.982519 1.229693 0.667434 11 6 0 -1.092225 -2.822210 -0.382708 12 1 0 -0.201931 -3.193166 -0.846032 13 1 0 -1.982519 -3.415739 -0.382708 14 6 0 1.092225 2.822210 -0.382708 15 1 0 0.201931 3.193166 -0.846032 16 1 0 1.982519 3.415739 -0.382708 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0999506 1.3136140 1.2848888 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 262144 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 211.0228521537 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.680423481 A.U. after 11 cycles Convg = 0.7526D-08 -V/T = 2.0024 S**2 = 0.0000 ********************************************************************** 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 0.385055 0.390349 0.235495 -0.043420 -0.047788 2 H 0.385055 0.500974 -0.022764 -0.047788 0.003161 -0.001736 3 H 0.390349 -0.022764 0.482023 -0.043420 -0.001327 0.003161 4 C 0.235495 -0.047788 -0.043420 5.451894 0.390349 0.385055 5 H -0.043420 0.003161 -0.001327 0.390349 0.482023 -0.022764 6 H -0.047788 -0.001736 0.003161 0.385055 -0.022764 0.500974 7 C -0.079922 -0.000954 0.000213 0.277474 -0.044267 -0.046700 8 H -0.002079 0.001798 0.000480 -0.032732 0.001708 0.001077 9 C 0.277474 -0.046700 -0.044267 -0.079922 0.000213 -0.000954 10 H -0.032732 0.001077 0.001708 -0.002079 0.000480 0.001798 11 C 0.002988 0.000064 0.000156 -0.085221 -0.000123 -0.001315 12 H 0.000022 0.000001 0.000007 -0.001515 0.001594 0.000265 13 H -0.000073 0.000001 -0.000003 0.002660 0.000062 -0.000060 14 C -0.085221 -0.001315 -0.000123 0.002988 0.000156 0.000064 15 H -0.001515 0.000265 0.001594 0.000022 0.000007 0.000001 16 H 0.002660 -0.000060 0.000062 -0.000073 -0.000003 0.000001 7 8 9 10 11 12 1 C -0.079922 -0.002079 0.277474 -0.032732 0.002988 0.000022 2 H -0.000954 0.001798 -0.046700 0.001077 0.000064 0.000001 3 H 0.000213 0.000480 -0.044267 0.001708 0.000156 0.000007 4 C 0.277474 -0.032732 -0.079922 -0.002079 -0.085221 -0.001515 5 H -0.044267 0.001708 0.000213 0.000480 -0.000123 0.001594 6 H -0.046700 0.001077 -0.000954 0.001798 -0.001315 0.000265 7 C 5.279350 0.398170 0.004623 0.000011 0.540279 -0.054058 8 H 0.398170 0.446715 0.000011 0.000002 -0.038747 0.001977 9 C 0.004623 0.000011 5.279350 0.398170 -0.000070 0.000000 10 H 0.000011 0.000002 0.398170 0.446715 -0.000001 0.000000 11 C 0.540279 -0.038747 -0.000070 -0.000001 5.213507 0.400240 12 H -0.054058 0.001977 0.000000 0.000000 0.400240 0.462601 13 H -0.051098 -0.001298 0.000000 0.000000 0.393695 -0.018942 14 C -0.000070 -0.000001 0.540279 -0.038747 0.000000 0.000000 15 H 0.000000 0.000000 -0.054058 0.001977 0.000000 0.000000 16 H 0.000000 0.000000 -0.051098 -0.001298 0.000000 0.000000 13 14 15 16 1 C -0.000073 -0.085221 -0.001515 0.002660 2 H 0.000001 -0.001315 0.000265 -0.000060 3 H -0.000003 -0.000123 0.001594 0.000062 4 C 0.002660 0.002988 0.000022 -0.000073 5 H 0.000062 0.000156 0.000007 -0.000003 6 H -0.000060 0.000064 0.000001 0.000001 7 C -0.051098 -0.000070 0.000000 0.000000 8 H -0.001298 -0.000001 0.000000 0.000000 9 C 0.000000 0.540279 -0.054058 -0.051098 10 H 0.000000 -0.038747 0.001977 -0.001298 11 C 0.393695 0.000000 0.000000 0.000000 12 H -0.018942 0.000000 0.000000 0.000000 13 H 0.465166 0.000000 0.000000 0.000000 14 C 0.000000 5.213507 0.400240 0.393695 15 H 0.000000 0.400240 0.462601 -0.018942 16 H 0.000000 0.393695 -0.018942 0.465166 Mulliken atomic charges: 1 1 C -0.453186 2 H 0.228921 3 H 0.232151 4 C -0.453186 5 H 0.232151 6 H 0.228921 7 C -0.223050 8 H 0.222919 9 C -0.223050 10 H 0.222919 11 C -0.425453 12 H 0.207809 13 H 0.209889 14 C -0.425453 15 H 0.207809 16 H 0.209889 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007886 2 H 0.000000 3 H 0.000000 4 C 0.007886 5 H 0.000000 6 H 0.000000 7 C -0.000132 8 H 0.000000 9 C -0.000132 10 H 0.000000 11 C -0.007755 12 H 0.000000 13 H 0.000000 14 C -0.007755 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 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= -36.9842 YY= -39.7306 ZZ= -40.8261 XY= -0.3277 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1961 YY= -0.5503 ZZ= -1.6458 XY= -0.3277 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4851 XYY= 0.0000 XXY= 0.0000 XXZ= 3.8291 XZZ= 0.0000 YZZ= 0.0000 YYZ= -9.9979 XYZ= 1.4380 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -252.6427 YYYY= -950.3655 ZZZZ= -82.5186 XXXY= -168.0895 XXXZ= 0.0000 YYYX= -170.5995 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -185.6427 XXZZ= -60.8939 YYZZ= -185.7033 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -71.7660 N-N= 2.110228521537D+02 E-N=-9.601092191850D+02 KE= 2.311245366434D+02 Symmetry A KE= 1.168878140800D+02 Symmetry B KE= 1.142367225634D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030648283 -0.011017669 -0.018022095 2 1 0.000716759 0.000577003 0.011224760 3 1 0.009043749 -0.001066033 -0.001089227 4 6 0.027207488 0.011017669 0.022888114 5 1 -0.001987649 0.001066033 -0.008889604 6 1 -0.010821725 -0.000577003 0.003065820 7 6 -0.015518106 0.036878667 -0.046017006 8 1 -0.000514767 -0.003582797 0.003515116 9 6 0.048557952 -0.036878667 -0.000708391 10 1 -0.003142494 0.003582797 0.001657032 11 6 0.006008041 -0.041600300 0.034597311 12 1 0.000697245 0.004460614 -0.002666530 13 1 -0.000857792 0.004561702 -0.003514367 14 6 -0.034621337 0.041600300 0.005868002 15 1 0.002281613 -0.004460614 -0.001546212 16 1 0.003599308 -0.004561702 -0.000362721 ------------------------------------------------------------------- Cartesian Forces: Max 0.048557952 RMS 0.018669685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042847563 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) Second derivative matrix not updated -- first step. 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 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.52241037D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04859790 RMS(Int)= 0.00198803 Iteration 2 RMS(Cart)= 0.00257176 RMS(Int)= 0.00009905 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00009900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R2 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 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 0.00889 0.00000 0.02294 0.02294 2.04495 R6 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R7 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R8 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R9 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R10 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R11 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R12 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R13 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R14 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R15 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 A1 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A2 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90136 A3 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A4 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A5 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A6 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A7 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A8 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90136 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 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A12 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A13 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A14 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A15 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A16 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A17 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A18 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A19 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A20 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A21 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 A22 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A23 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A24 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 D1 3.14159 -0.00018 0.00000 -0.00057 -0.00055 3.14105 D2 -1.04720 -0.00262 0.00000 -0.03112 -0.03114 -1.07833 D3 1.04720 -0.00108 0.00000 -0.01203 -0.01207 1.03513 D4 1.04720 0.00226 0.00000 0.02998 0.03004 1.07724 D5 -3.14159 -0.00018 0.00000 -0.00057 -0.00055 3.14105 D6 -1.04720 0.00136 0.00000 0.01852 0.01852 -1.02867 D7 -1.04720 0.00136 0.00000 0.01852 0.01852 -1.02867 D8 1.04720 -0.00108 0.00000 -0.01203 -0.01207 1.03513 D9 -3.14159 0.00047 0.00000 0.00706 0.00700 -3.13459 D10 1.57080 0.00079 0.00000 -0.02928 -0.02929 1.54151 D11 -1.57080 0.00090 0.00000 -0.02532 -0.02536 -1.59616 D12 -2.61799 -0.00257 0.00000 -0.06461 -0.06448 -2.68247 D13 0.52360 -0.00247 0.00000 -0.06065 -0.06055 0.46305 D14 -0.52360 -0.00076 0.00000 -0.04737 -0.04744 -0.57104 D15 2.61799 -0.00065 0.00000 -0.04340 -0.04351 2.57448 D16 -0.52360 -0.00076 0.00000 -0.04737 -0.04744 -0.57104 D17 2.61799 -0.00065 0.00000 -0.04340 -0.04351 2.57448 D18 -2.61799 -0.00257 0.00000 -0.06461 -0.06448 -2.68247 D19 0.52360 -0.00247 0.00000 -0.06065 -0.06055 0.46305 D20 1.57080 0.00079 0.00000 -0.02928 -0.02929 1.54151 D21 -1.57080 0.00090 0.00000 -0.02532 -0.02536 -1.59616 D22 0.00000 -0.00054 0.00000 -0.01345 -0.01348 -0.01348 D23 3.14159 -0.00038 0.00000 -0.00979 -0.00982 3.13177 D24 3.14159 -0.00043 0.00000 -0.00948 -0.00945 3.13214 D25 0.00000 -0.00027 0.00000 -0.00583 -0.00580 -0.00580 D26 0.00000 -0.00054 0.00000 -0.01345 -0.01348 -0.01348 D27 3.14159 -0.00038 0.00000 -0.00979 -0.00982 3.13177 D28 3.14159 -0.00043 0.00000 -0.00948 -0.00945 3.13214 D29 0.00000 -0.00027 0.00000 -0.00583 -0.00580 -0.00580 Item Value Threshold Converged? Maximum Force 0.042848 0.000450 NO RMS Force 0.009129 0.000300 NO Maximum Displacement 0.164978 0.001800 NO RMS Displacement 0.048375 0.001200 NO Predicted change in Energy=-8.187808D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006367 -0.012445 -0.003303 2 1 0 0.002614 -0.006376 1.081970 3 1 0 1.017251 -0.009891 -0.354336 4 6 0 -0.720726 1.269850 -0.508431 5 1 0 -0.730976 1.267296 -1.590519 6 1 0 -1.746926 1.263781 -0.155141 7 6 0 -0.038602 2.547093 -0.032133 8 1 0 0.432399 2.513038 0.932449 9 6 0 -0.682800 -1.289688 -0.487650 10 1 0 -1.749217 -1.255634 -0.610187 11 6 0 -0.004605 3.661715 -0.727744 12 1 0 -0.459652 3.720280 -1.697565 13 1 0 0.479992 4.540957 -0.349213 14 6 0 -0.038304 -2.404310 -0.751573 15 1 0 1.027734 -2.462875 -0.645825 16 1 0 -0.556719 -3.283553 -1.082278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085328 0.000000 3 H 1.082139 1.758544 0.000000 4 C 1.552335 2.163643 2.163804 0.000000 5 H 2.163804 3.050015 2.493121 1.082139 0.000000 6 H 2.163643 2.490910 3.050015 1.085328 1.758544 7 C 2.559903 2.786239 2.785105 1.524304 2.132095 8 H 2.728775 2.560180 2.891892 2.225163 3.044779 9 C 1.524304 2.140185 2.132095 2.559903 2.785105 10 H 2.225163 2.737326 3.044779 2.728775 2.891892 11 C 3.744899 4.090233 3.829401 2.506381 2.646741 12 H 4.124224 4.671988 4.230801 2.736203 2.470264 13 H 4.592349 4.791077 4.582455 3.488154 3.704611 14 C 2.506381 3.018881 2.646741 3.744899 3.829401 15 H 2.736203 3.173411 2.470264 4.124224 4.230801 16 H 3.488154 3.966953 3.704611 4.592349 4.582455 6 7 8 9 10 6 H 0.000000 7 C 2.140185 0.000000 8 H 2.737326 1.073974 0.000000 9 C 2.786239 3.917062 4.209641 0.000000 10 H 2.560180 4.209641 4.619747 1.073974 0.000000 11 C 3.018881 1.314311 2.065592 5.003397 5.218985 12 H 3.173411 2.080220 3.028227 5.158824 5.254054 13 H 3.966953 2.084460 2.399454 5.947073 6.215943 14 C 4.090233 5.003397 5.218985 1.314311 2.065592 15 H 4.671988 5.158824 5.254054 2.080220 3.028227 16 H 4.791077 5.947073 6.215943 2.084460 2.399454 11 12 13 14 15 11 C 0.000000 12 H 1.072870 0.000000 13 H 1.072934 1.836980 0.000000 14 C 6.066165 6.211524 6.976193 0.000000 15 H 6.211524 6.445919 7.031477 1.072870 0.000000 16 H 6.976193 7.031477 7.926860 1.072934 1.836980 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 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 0.550246 -0.547417 0.206762 2 1 0 1.171704 -0.422216 1.087699 3 1 0 1.171576 -0.425819 -0.670841 4 6 0 -0.550246 0.547417 0.206762 5 1 0 -1.171576 0.425819 -0.670841 6 1 0 -1.171704 0.422216 1.087699 7 6 0 0.026595 1.958351 0.201834 8 1 0 0.957668 2.101996 0.717479 9 6 0 -0.026595 -1.958351 0.201834 10 1 0 -0.957668 -2.101996 0.717479 11 6 0 -0.550246 2.982754 -0.385759 12 1 0 -1.476105 2.865062 -0.914893 13 1 0 -0.112380 3.961837 -0.356471 14 6 0 0.550246 -2.982754 -0.385759 15 1 0 1.476105 -2.865062 -0.914893 16 1 0 0.112380 -3.961837 -0.356471 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6799317 1.2947869 1.2732418 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 262144 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 211.3483124665 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.688587660 A.U. after 12 cycles Convg = 0.9117D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005235343 -0.001375797 -0.004625017 2 1 0.000422892 0.000838732 0.000977033 3 1 0.002184609 0.000952989 0.002113330 4 6 0.006105622 0.001375797 0.003394256 5 1 -0.002720670 -0.000952989 -0.001355226 6 1 -0.001062120 -0.000838732 -0.000073029 7 6 -0.001867510 -0.006069206 -0.001617435 8 1 -0.000773785 -0.001322242 0.002574898 9 6 0.002147436 0.006069206 0.001221560 10 1 -0.002169709 0.001322242 0.001587831 11 6 0.001267924 -0.000984412 0.000623187 12 1 0.000463223 0.002876747 -0.001487493 13 1 -0.000820766 0.001186518 -0.001640610 14 6 -0.001010188 0.000984412 -0.000987681 15 1 0.001248014 -0.002876747 -0.000932562 16 1 0.001820371 -0.001186518 0.000226956 ------------------------------------------------------------------- Cartesian Forces: Max 0.006105622 RMS 0.002354369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004871717 RMS 0.001852887 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.97D-01 RLast= 2.75D-01 DXMaxT set to 4.24D-01 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 0.607711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.57017306D-03. Quartic linear search produced a step of 0.05576. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.764 Iteration 1 RMS(Cart)= 0.09426904 RMS(Int)= 0.00449439 Iteration 2 RMS(Cart)= 0.00590556 RMS(Int)= 0.00002398 Iteration 3 RMS(Cart)= 0.00001451 RMS(Int)= 0.00002093 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05097 0.00099 0.00162 0.00266 0.00427 2.05524 R2 2.04495 0.00138 0.00128 0.00338 0.00466 2.04961 R3 2.93349 -0.00431 0.00130 -0.01147 -0.01017 2.92332 R4 2.88052 -0.00487 -0.00165 -0.01401 -0.01566 2.86486 R5 2.04495 0.00138 0.00128 0.00338 0.00466 2.04961 R6 2.05097 0.00099 0.00162 0.00266 0.00427 2.05524 R7 2.88052 -0.00487 -0.00165 -0.01401 -0.01566 2.86486 R8 2.02952 0.00202 0.00042 0.00442 0.00484 2.03435 R9 2.48369 0.00396 -0.00431 0.00422 -0.00008 2.48360 R10 2.02952 0.00202 0.00042 0.00442 0.00484 2.03435 R11 2.48369 0.00396 -0.00431 0.00422 -0.00008 2.48360 R12 2.02743 0.00131 0.00030 0.00287 0.00317 2.03061 R13 2.02755 0.00002 0.00031 0.00016 0.00047 2.02802 R14 2.02743 0.00131 0.00030 0.00287 0.00317 2.03061 R15 2.02755 0.00002 0.00031 0.00016 0.00047 2.02802 A1 1.89287 -0.00128 -0.00099 -0.01033 -0.01135 1.88152 A2 1.90136 0.00075 -0.00052 -0.00206 -0.00260 1.89875 A3 1.90296 0.00105 -0.00043 0.00240 0.00194 1.90491 A4 1.90476 0.00041 -0.00033 0.00191 0.00157 1.90634 A5 1.89512 0.00230 -0.00086 0.01670 0.01582 1.91094 A6 1.96551 -0.00321 0.00306 -0.00882 -0.00577 1.95974 A7 1.90476 0.00041 -0.00033 0.00191 0.00157 1.90634 A8 1.90136 0.00075 -0.00052 -0.00206 -0.00260 1.89875 A9 1.96551 -0.00321 0.00306 -0.00882 -0.00577 1.95974 A10 1.89287 -0.00128 -0.00099 -0.01033 -0.01135 1.88152 A11 1.89512 0.00230 -0.00086 0.01670 0.01582 1.91094 A12 1.90296 0.00105 -0.00043 0.00240 0.00194 1.90491 A13 2.03793 -0.00293 -0.00315 -0.01376 -0.01692 2.02100 A14 2.16133 0.00231 0.00373 0.00943 0.01314 2.17448 A15 2.08392 0.00061 -0.00058 0.00429 0.00368 2.08760 A16 2.03793 -0.00293 -0.00315 -0.01376 -0.01692 2.02100 A17 2.16133 0.00231 0.00373 0.00943 0.01314 2.17448 A18 2.08392 0.00061 -0.00058 0.00429 0.00368 2.08760 A19 2.11034 0.00259 0.00089 0.01292 0.01380 2.12414 A20 2.11756 0.00089 0.00129 0.00473 0.00602 2.12359 A21 2.05527 -0.00348 -0.00218 -0.01764 -0.01982 2.03545 A22 2.11034 0.00259 0.00089 0.01292 0.01380 2.12414 A23 2.11756 0.00089 0.00129 0.00473 0.00602 2.12359 A24 2.05527 -0.00348 -0.00218 -0.01764 -0.01982 2.03545 D1 3.14105 0.00040 -0.00003 -0.00025 -0.00028 3.14077 D2 -1.07833 -0.00046 -0.00174 -0.01278 -0.01452 -1.09286 D3 1.03513 -0.00070 -0.00067 -0.01693 -0.01760 1.01754 D4 1.07724 0.00127 0.00168 0.01229 0.01396 1.09121 D5 3.14105 0.00040 -0.00003 -0.00025 -0.00028 3.14077 D6 -1.02867 0.00017 0.00103 -0.00439 -0.00335 -1.03203 D7 -1.02867 0.00017 0.00103 -0.00439 -0.00335 -1.03203 D8 1.03513 -0.00070 -0.00067 -0.01693 -0.01760 1.01754 D9 -3.13459 -0.00093 0.00039 -0.02107 -0.02067 3.12793 D10 1.54151 -0.00117 -0.00163 -0.12809 -0.12971 1.41180 D11 -1.59616 -0.00095 -0.00141 -0.11635 -0.11780 -1.71395 D12 -2.68247 -0.00080 -0.00360 -0.12961 -0.13317 -2.81565 D13 0.46305 -0.00058 -0.00338 -0.11787 -0.12126 0.34178 D14 -0.57104 -0.00076 -0.00265 -0.12139 -0.12401 -0.69505 D15 2.57448 -0.00054 -0.00243 -0.10964 -0.11209 2.46239 D16 -0.57104 -0.00076 -0.00265 -0.12139 -0.12401 -0.69505 D17 2.57448 -0.00054 -0.00243 -0.10964 -0.11209 2.46239 D18 -2.68247 -0.00080 -0.00360 -0.12961 -0.13317 -2.81565 D19 0.46305 -0.00058 -0.00338 -0.11787 -0.12126 0.34178 D20 1.54151 -0.00117 -0.00163 -0.12809 -0.12971 1.41180 D21 -1.59616 -0.00095 -0.00141 -0.11635 -0.11780 -1.71395 D22 -0.01348 -0.00028 -0.00075 -0.01031 -0.01111 -0.02458 D23 3.13177 -0.00043 -0.00055 -0.01438 -0.01497 3.11680 D24 3.13214 -0.00005 -0.00053 0.00176 0.00127 3.13342 D25 -0.00580 -0.00019 -0.00032 -0.00230 -0.00259 -0.00839 D26 -0.01348 -0.00028 -0.00075 -0.01031 -0.01111 -0.02458 D27 3.13177 -0.00043 -0.00055 -0.01438 -0.01497 3.11680 D28 3.13214 -0.00005 -0.00053 0.00176 0.00127 3.13342 D29 -0.00580 -0.00019 -0.00032 -0.00230 -0.00259 -0.00839 Item Value Threshold Converged? Maximum Force 0.004872 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.360939 0.001800 NO RMS Displacement 0.094473 0.001200 NO Predicted change in Energy=-1.512831D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008920 -0.001067 0.020412 2 1 0 0.004942 0.024325 1.107616 3 1 0 1.019115 0.016696 -0.324839 4 6 0 -0.742235 1.258472 -0.498119 5 1 0 -0.759407 1.240709 -1.582443 6 1 0 -1.771880 1.233080 -0.148787 7 6 0 -0.087743 2.540955 -0.023585 8 1 0 0.266378 2.537835 0.993033 9 6 0 -0.674479 -1.283551 -0.438470 10 1 0 -1.750996 -1.280430 -0.433466 11 6 0 0.049610 3.623708 -0.755758 12 1 0 -0.284874 3.661553 -1.776222 13 1 0 0.501463 4.514996 -0.364412 14 6 0 -0.029964 -2.366303 -0.812025 15 1 0 1.043633 -2.404148 -0.836825 16 1 0 -0.549547 -3.257591 -1.107588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087588 0.000000 3 H 1.084605 1.755144 0.000000 4 C 1.546953 2.158652 2.162033 0.000000 5 H 2.162033 3.049629 2.498583 1.084605 0.000000 6 H 2.158652 2.489324 3.049629 1.087588 1.755144 7 C 2.543625 2.760731 2.772684 1.516017 2.138179 8 H 2.732728 2.529666 2.942709 2.208530 3.060694 9 C 1.516017 2.136008 2.138179 2.543625 2.772684 10 H 2.208530 2.675936 3.060694 2.732728 2.942709 11 C 3.707406 4.053359 3.759810 2.507536 2.648887 12 H 4.088866 4.650800 4.134233 2.759986 2.474513 13 H 4.561075 4.751792 4.528160 3.488497 3.714074 14 C 2.507536 3.066161 2.648887 3.707406 3.759810 15 H 2.759986 3.279819 2.474513 4.088866 4.134233 16 H 3.488497 3.998194 3.714074 4.561075 4.528160 6 7 8 9 10 6 H 0.000000 7 C 2.136008 0.000000 8 H 2.675936 1.076533 0.000000 9 C 2.760731 3.891431 4.187767 0.000000 10 H 2.529666 4.187767 4.547949 1.076533 0.000000 11 C 3.066161 1.314266 2.069874 4.970530 5.234178 12 H 3.279819 2.089577 3.038979 5.137647 5.326884 13 H 3.998194 2.088100 2.409790 5.917049 6.218143 14 C 4.053359 4.970530 5.234178 1.314266 2.069874 15 H 4.650800 5.137647 5.326884 2.089577 3.038979 16 H 4.751792 5.917049 6.218143 2.088100 2.409790 11 12 13 14 15 11 C 0.000000 12 H 1.074550 0.000000 13 H 1.073181 1.827539 0.000000 14 C 5.990804 6.109804 6.916289 0.000000 15 H 6.109804 6.280137 6.956412 1.074550 0.000000 16 H 6.916289 6.956412 7.878454 1.073181 1.827539 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 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 -0.258017 0.729173 0.227162 2 1 0 -0.879264 0.880953 1.106857 3 1 0 -0.878161 0.888573 -0.648270 4 6 0 0.258017 -0.729173 0.227162 5 1 0 0.878161 -0.888573 -0.648270 6 1 0 0.879264 -0.880953 1.106857 7 6 0 -0.872615 -1.739066 0.236747 8 1 0 -1.713880 -1.494515 0.862360 9 6 0 0.872615 1.739066 0.236747 10 1 0 1.713880 1.494515 0.862360 11 6 0 -0.872615 -2.865480 -0.440371 12 1 0 -0.054202 -3.139601 -1.080461 13 1 0 -1.690182 -3.558201 -0.381715 14 6 0 0.872615 2.865480 -0.440371 15 1 0 0.054202 3.139601 -1.080461 16 1 0 1.690182 3.558201 -0.381715 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7691498 1.3101222 1.3011825 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 262144 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 211.8816135629 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.690286311 A.U. after 12 cycles Convg = 0.6701D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057729 -0.001221567 -0.001940766 2 1 -0.000239548 0.000322595 -0.000089447 3 1 0.000238109 0.000086478 0.001385776 4 6 0.001849015 0.001221567 -0.000592494 5 1 -0.001385892 -0.000086478 0.000237434 6 1 0.000164181 -0.000322595 0.000196032 7 6 -0.001586973 -0.003688974 0.000916314 8 1 -0.000965793 0.000061856 0.000742206 9 6 -0.000334918 0.003688974 0.001801650 10 1 -0.000377827 -0.000061856 0.001157960 11 6 0.001143752 0.001008975 -0.001247449 12 1 0.000157909 0.000642586 -0.000083444 13 1 0.000145530 0.000245601 -0.000506787 14 6 0.000794855 -0.001008975 -0.001494156 15 1 0.000026035 -0.000642586 -0.000176693 16 1 0.000429293 -0.000245601 -0.000306136 ------------------------------------------------------------------- Cartesian Forces: Max 0.003688974 RMS 0.001127972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002737977 RMS 0.000774386 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 1.12D+00 RLast= 4.34D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00122 0.00237 0.00237 0.01256 0.01312 Eigenvalues --- 0.02681 0.02681 0.02682 0.02764 0.03999 Eigenvalues --- 0.04018 0.05330 0.05347 0.09131 0.09269 Eigenvalues --- 0.12695 0.12722 0.15886 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16522 0.21059 0.21980 Eigenvalues --- 0.22000 0.23533 0.27413 0.28519 0.30571 Eigenvalues --- 0.37150 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37339 0.37948 Eigenvalues --- 0.53930 0.599021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.30962526D-03. Quartic linear search produced a step of 1.35435. Iteration 1 RMS(Cart)= 0.15696176 RMS(Int)= 0.04984692 Iteration 2 RMS(Cart)= 0.09202711 RMS(Int)= 0.00397784 Iteration 3 RMS(Cart)= 0.00588463 RMS(Int)= 0.00003443 Iteration 4 RMS(Cart)= 0.00001660 RMS(Int)= 0.00003330 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05524 -0.00008 0.00579 -0.00277 0.00301 2.05826 R2 2.04961 -0.00021 0.00631 -0.00436 0.00195 2.05156 R3 2.92332 -0.00041 -0.01377 0.01019 -0.00359 2.91973 R4 2.86486 -0.00200 -0.02121 0.00096 -0.02025 2.84460 R5 2.04961 -0.00021 0.00631 -0.00436 0.00195 2.05156 R6 2.05524 -0.00008 0.00579 -0.00277 0.00301 2.05826 R7 2.86486 -0.00200 -0.02121 0.00096 -0.02025 2.84460 R8 2.03435 0.00038 0.00655 -0.00264 0.00391 2.03826 R9 2.48360 0.00274 -0.00011 0.00385 0.00374 2.48734 R10 2.03435 0.00038 0.00655 -0.00264 0.00391 2.03826 R11 2.48360 0.00274 -0.00011 0.00385 0.00374 2.48734 R12 2.03061 0.00005 0.00430 -0.00275 0.00155 2.03216 R13 2.02802 0.00008 0.00063 0.00036 0.00100 2.02901 R14 2.03061 0.00005 0.00430 -0.00275 0.00155 2.03216 R15 2.02802 0.00008 0.00063 0.00036 0.00100 2.02901 A1 1.88152 -0.00050 -0.01537 0.00212 -0.01327 1.86824 A2 1.89875 0.00048 -0.00352 0.00373 0.00018 1.89893 A3 1.90491 0.00025 0.00263 -0.00342 -0.00082 1.90408 A4 1.90634 0.00020 0.00213 0.00070 0.00282 1.90916 A5 1.91094 0.00089 0.02142 -0.00338 0.01804 1.92898 A6 1.95974 -0.00130 -0.00782 0.00038 -0.00746 1.95228 A7 1.90634 0.00020 0.00213 0.00070 0.00282 1.90916 A8 1.89875 0.00048 -0.00352 0.00373 0.00018 1.89893 A9 1.95974 -0.00130 -0.00782 0.00038 -0.00746 1.95228 A10 1.88152 -0.00050 -0.01537 0.00212 -0.01327 1.86824 A11 1.91094 0.00089 0.02142 -0.00338 0.01804 1.92898 A12 1.90491 0.00025 0.00263 -0.00342 -0.00082 1.90408 A13 2.02100 -0.00064 -0.02292 0.00744 -0.01559 2.00542 A14 2.17448 0.00060 0.01780 -0.00360 0.01410 2.18858 A15 2.08760 0.00004 0.00498 -0.00331 0.00157 2.08917 A16 2.02100 -0.00064 -0.02292 0.00744 -0.01559 2.00542 A17 2.17448 0.00060 0.01780 -0.00360 0.01410 2.18858 A18 2.08760 0.00004 0.00498 -0.00331 0.00157 2.08917 A19 2.12414 0.00054 0.01869 -0.00740 0.01127 2.13542 A20 2.12359 0.00028 0.00816 -0.00140 0.00674 2.13033 A21 2.03545 -0.00081 -0.02684 0.00880 -0.01806 2.01740 A22 2.12414 0.00054 0.01869 -0.00740 0.01127 2.13542 A23 2.12359 0.00028 0.00816 -0.00140 0.00674 2.13033 A24 2.03545 -0.00081 -0.02684 0.00880 -0.01806 2.01740 D1 3.14077 0.00016 -0.00038 -0.00771 -0.00810 3.13267 D2 -1.09286 -0.00006 -0.01967 -0.00265 -0.02233 -1.11518 D3 1.01754 -0.00025 -0.02383 -0.00417 -0.02799 0.98954 D4 1.09121 0.00037 0.01891 -0.01277 0.00613 1.09734 D5 3.14077 0.00016 -0.00038 -0.00771 -0.00810 3.13267 D6 -1.03203 -0.00003 -0.00454 -0.00923 -0.01376 -1.04579 D7 -1.03203 -0.00003 -0.00454 -0.00923 -0.01376 -1.04579 D8 1.01754 -0.00025 -0.02383 -0.00417 -0.02799 0.98954 D9 3.12793 -0.00044 -0.02799 -0.00569 -0.03366 3.09427 D10 1.41180 -0.00070 -0.17567 -0.12347 -0.29915 1.11265 D11 -1.71395 -0.00087 -0.15954 -0.16298 -0.32251 -2.03646 D12 -2.81565 -0.00065 -0.18037 -0.12486 -0.30524 -3.12089 D13 0.34178 -0.00082 -0.16423 -0.16437 -0.32860 0.01319 D14 -0.69505 -0.00064 -0.16795 -0.12607 -0.29403 -0.98907 D15 2.46239 -0.00081 -0.15182 -0.16558 -0.31738 2.14500 D16 -0.69505 -0.00064 -0.16795 -0.12607 -0.29403 -0.98907 D17 2.46239 -0.00081 -0.15182 -0.16558 -0.31738 2.14500 D18 -2.81565 -0.00065 -0.18037 -0.12486 -0.30524 -3.12089 D19 0.34178 -0.00082 -0.16423 -0.16437 -0.32860 0.01319 D20 1.41180 -0.00070 -0.17567 -0.12347 -0.29915 1.11265 D21 -1.71395 -0.00087 -0.15954 -0.16298 -0.32251 -2.03646 D22 -0.02458 0.00012 -0.01504 0.02801 0.01298 -0.01160 D23 3.11680 0.00026 -0.02027 0.04314 0.02288 3.13968 D24 3.13342 -0.00005 0.00173 -0.01299 -0.01127 3.12215 D25 -0.00839 0.00009 -0.00351 0.00214 -0.00137 -0.00976 D26 -0.02458 0.00012 -0.01504 0.02801 0.01298 -0.01160 D27 3.11680 0.00026 -0.02027 0.04314 0.02288 3.13968 D28 3.13342 -0.00005 0.00173 -0.01299 -0.01127 3.12215 D29 -0.00839 0.00009 -0.00351 0.00214 -0.00137 -0.00976 Item Value Threshold Converged? Maximum Force 0.002738 0.000450 NO RMS Force 0.000774 0.000300 NO Maximum Displacement 0.848910 0.001800 NO RMS Displacement 0.242740 0.001200 NO Predicted change in Energy=-2.325279D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016700 0.027172 0.093187 2 1 0 0.004878 0.096179 1.179969 3 1 0 1.011962 0.081701 -0.249579 4 6 0 -0.808254 1.230233 -0.466526 5 1 0 -0.827978 1.175704 -1.550613 6 1 0 -1.840074 1.161226 -0.124609 7 6 0 -0.226475 2.542971 -0.014663 8 1 0 -0.154972 2.663961 1.054744 9 6 0 -0.636647 -1.285566 -0.304698 10 1 0 -1.668728 -1.406556 -0.015643 11 6 0 0.189660 3.506290 -0.809235 12 1 0 0.154603 3.423770 -1.880863 13 1 0 0.595263 4.424373 -0.427842 14 6 0 -0.026229 -2.248886 -0.961891 15 1 0 0.995798 -2.166365 -1.286049 16 1 0 -0.521010 -3.166968 -1.217167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089184 0.000000 3 H 1.085636 1.748724 0.000000 4 C 1.545055 2.158288 2.163187 0.000000 5 H 2.163187 3.052065 2.504977 1.085636 0.000000 6 H 2.158288 2.498018 3.052065 1.089184 1.748724 7 C 2.526832 2.732665 2.765278 1.505300 2.142514 8 H 2.810048 2.575799 3.119465 2.190118 3.075017 9 C 1.505300 2.127206 2.142514 2.526832 2.765278 10 H 2.190118 2.547283 3.075017 2.810048 3.119465 11 C 3.600169 3.952207 3.566120 2.508729 2.648935 12 H 3.932315 4.523712 3.816488 2.781915 2.475547 13 H 4.470050 4.654769 4.366259 3.489110 3.720225 14 C 2.508729 3.176139 2.648935 3.600169 3.566120 15 H 2.781915 3.490311 2.475547 3.932315 3.816488 16 H 3.489110 4.083006 3.720225 4.470050 4.366259 6 7 8 9 10 6 H 0.000000 7 C 2.127206 0.000000 8 H 2.547283 1.078602 0.000000 9 C 2.732665 3.861354 4.204623 0.000000 10 H 2.575799 4.204623 4.472840 1.078602 0.000000 11 C 3.176139 1.316244 2.074297 4.888683 5.312199 12 H 3.490311 2.098507 3.048104 5.028739 5.489593 13 H 4.083006 2.094193 2.420736 5.842616 6.268596 14 C 3.952207 4.888683 5.312199 1.316244 2.074297 15 H 4.523712 5.028739 5.489593 2.098507 3.048104 16 H 4.654769 5.842616 6.268596 2.094193 2.420736 11 12 13 14 15 11 C 0.000000 12 H 1.075372 0.000000 13 H 1.073708 1.818421 0.000000 14 C 5.761246 5.749455 6.723380 0.000000 15 H 5.749455 5.684279 6.658436 1.075372 0.000000 16 H 6.723380 6.658436 7.713465 1.073708 1.818421 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 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 0.407340 0.656409 -0.285254 2 1 0 1.056005 0.666991 -1.160150 3 1 0 1.051185 0.680983 0.588512 4 6 0 -0.407340 -0.656409 -0.285254 5 1 0 -1.051185 -0.680983 0.588512 6 1 0 -1.056005 -0.666991 -1.160150 7 6 0 0.483921 -1.869046 -0.318309 8 1 0 1.169459 -1.906289 -1.150194 9 6 0 -0.483921 1.869046 -0.318309 10 1 0 -1.169459 1.906289 -1.150194 11 6 0 0.483921 -2.839685 0.570712 12 1 0 -0.168641 -2.837132 1.425453 13 1 0 1.143666 -3.683261 0.493482 14 6 0 -0.483921 2.839685 0.570712 15 1 0 0.168641 2.837132 1.425453 16 1 0 -1.143666 3.683261 0.493482 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3423172 1.3823783 1.3533193 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 262144 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 212.9157943223 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 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: 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) (B) (A) (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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.692240328 A.U. after 13 cycles Convg = 0.1973D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004884742 -0.000272705 0.002496222 2 1 -0.000656141 0.000382076 -0.000878642 3 1 -0.001233477 -0.000306952 -0.000456256 4 6 -0.003981708 0.000272705 -0.003773305 5 1 0.000841322 0.000306952 0.001010848 6 1 0.001047106 -0.000382076 0.000325735 7 6 0.001115295 0.001569657 0.001985439 8 1 -0.000498681 0.001029296 -0.000948281 9 6 -0.002243655 -0.001569657 -0.000389698 10 1 0.001060275 -0.001029296 0.000154067 11 6 0.001510331 0.000233085 -0.001199801 12 1 -0.001269033 -0.001006276 0.000639605 13 1 -0.000117610 -0.000508182 0.001003059 14 6 0.000627739 -0.000233085 -0.001823887 15 1 -0.000180015 0.001006276 0.001409657 16 1 -0.000906490 0.000508182 0.000445237 ------------------------------------------------------------------- Cartesian Forces: Max 0.004884742 RMS 0.001461747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002219512 RMS 0.000823059 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 8.40D-01 RLast= 1.08D+00 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00172 0.00237 0.00238 0.01266 0.01335 Eigenvalues --- 0.02681 0.02682 0.02728 0.02753 0.04004 Eigenvalues --- 0.04070 0.05332 0.05427 0.09078 0.09237 Eigenvalues --- 0.12696 0.12698 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.17160 0.21600 0.21939 Eigenvalues --- 0.22000 0.23378 0.27626 0.28519 0.30998 Eigenvalues --- 0.37188 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37326 0.38176 Eigenvalues --- 0.53930 0.604121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.27095718D-04. Quartic linear search produced a step of 0.14744. Iteration 1 RMS(Cart)= 0.07359971 RMS(Int)= 0.00272091 Iteration 2 RMS(Cart)= 0.00368668 RMS(Int)= 0.00002862 Iteration 3 RMS(Cart)= 0.00000575 RMS(Int)= 0.00002834 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05826 -0.00087 0.00044 -0.00238 -0.00194 2.05632 R2 2.05156 -0.00104 0.00029 -0.00250 -0.00221 2.04935 R3 2.91973 0.00222 -0.00053 0.00595 0.00543 2.92516 R4 2.84460 0.00188 -0.00299 0.00690 0.00392 2.84852 R5 2.05156 -0.00104 0.00029 -0.00250 -0.00221 2.04935 R6 2.05826 -0.00087 0.00044 -0.00238 -0.00194 2.05632 R7 2.84460 0.00188 -0.00299 0.00690 0.00392 2.84852 R8 2.03826 -0.00086 0.00058 -0.00199 -0.00141 2.03685 R9 2.48734 -0.00117 0.00055 -0.00172 -0.00117 2.48617 R10 2.03826 -0.00086 0.00058 -0.00199 -0.00141 2.03685 R11 2.48734 -0.00117 0.00055 -0.00172 -0.00117 2.48617 R12 2.03216 -0.00052 0.00023 -0.00100 -0.00077 2.03139 R13 2.02901 -0.00012 0.00015 -0.00051 -0.00036 2.02866 R14 2.03216 -0.00052 0.00023 -0.00100 -0.00077 2.03139 R15 2.02901 -0.00012 0.00015 -0.00051 -0.00036 2.02866 A1 1.86824 0.00041 -0.00196 0.00798 0.00602 1.87426 A2 1.89893 -0.00017 0.00003 -0.00070 -0.00066 1.89827 A3 1.90408 0.00038 -0.00012 0.00615 0.00602 1.91011 A4 1.90916 -0.00012 0.00042 -0.00451 -0.00411 1.90504 A5 1.92898 -0.00016 0.00266 -0.00350 -0.00088 1.92810 A6 1.95228 -0.00032 -0.00110 -0.00476 -0.00587 1.94641 A7 1.90916 -0.00012 0.00042 -0.00451 -0.00411 1.90504 A8 1.89893 -0.00017 0.00003 -0.00070 -0.00066 1.89827 A9 1.95228 -0.00032 -0.00110 -0.00476 -0.00587 1.94641 A10 1.86824 0.00041 -0.00196 0.00798 0.00602 1.87426 A11 1.92898 -0.00016 0.00266 -0.00350 -0.00088 1.92810 A12 1.90408 0.00038 -0.00012 0.00615 0.00602 1.91011 A13 2.00542 0.00168 -0.00230 0.00891 0.00659 2.01201 A14 2.18858 -0.00161 0.00208 -0.00786 -0.00581 2.18277 A15 2.08917 -0.00007 0.00023 -0.00097 -0.00076 2.08841 A16 2.00542 0.00168 -0.00230 0.00891 0.00659 2.01201 A17 2.18858 -0.00161 0.00208 -0.00786 -0.00581 2.18277 A18 2.08917 -0.00007 0.00023 -0.00097 -0.00076 2.08841 A19 2.13542 -0.00124 0.00166 -0.00680 -0.00522 2.13020 A20 2.13033 -0.00051 0.00099 -0.00332 -0.00241 2.12792 A21 2.01740 0.00176 -0.00266 0.01032 0.00757 2.02497 A22 2.13542 -0.00124 0.00166 -0.00680 -0.00522 2.13020 A23 2.13033 -0.00051 0.00099 -0.00332 -0.00241 2.12792 A24 2.01740 0.00176 -0.00266 0.01032 0.00757 2.02497 D1 3.13267 -0.00027 -0.00119 -0.02152 -0.02271 3.10996 D2 -1.11518 0.00006 -0.00329 -0.01488 -0.01817 -1.13336 D3 0.98954 0.00023 -0.00413 -0.01067 -0.01481 0.97474 D4 1.09734 -0.00061 0.00090 -0.02817 -0.02725 1.07009 D5 3.13267 -0.00027 -0.00119 -0.02152 -0.02271 3.10996 D6 -1.04579 -0.00011 -0.00203 -0.01732 -0.01934 -1.06513 D7 -1.04579 -0.00011 -0.00203 -0.01732 -0.01934 -1.06513 D8 0.98954 0.00023 -0.00413 -0.01067 -0.01481 0.97474 D9 3.09427 0.00039 -0.00496 -0.00646 -0.01144 3.08283 D10 1.11265 -0.00052 -0.04411 -0.06098 -0.10511 1.00755 D11 -2.03646 -0.00048 -0.04755 -0.04908 -0.09663 -2.13309 D12 -3.12089 0.00012 -0.04500 -0.04962 -0.09463 3.06767 D13 0.01319 0.00016 -0.04845 -0.03772 -0.08615 -0.07297 D14 -0.98907 -0.00036 -0.04335 -0.06118 -0.10454 -1.09361 D15 2.14500 -0.00033 -0.04679 -0.04929 -0.09606 2.04894 D16 -0.98907 -0.00036 -0.04335 -0.06118 -0.10454 -1.09361 D17 2.14500 -0.00033 -0.04679 -0.04929 -0.09606 2.04894 D18 -3.12089 0.00012 -0.04500 -0.04962 -0.09463 3.06767 D19 0.01319 0.00016 -0.04845 -0.03772 -0.08615 -0.07297 D20 1.11265 -0.00052 -0.04411 -0.06098 -0.10511 1.00755 D21 -2.03646 -0.00048 -0.04755 -0.04908 -0.09663 -2.13309 D22 -0.01160 0.00063 0.00191 0.01869 0.02062 0.00902 D23 3.13968 0.00006 0.00337 -0.00758 -0.00419 3.13549 D24 3.12215 0.00067 -0.00166 0.03115 0.02947 -3.13157 D25 -0.00976 0.00011 -0.00020 0.00488 0.00466 -0.00510 D26 -0.01160 0.00063 0.00191 0.01869 0.02062 0.00902 D27 3.13968 0.00006 0.00337 -0.00758 -0.00419 3.13549 D28 3.12215 0.00067 -0.00166 0.03115 0.02947 -3.13157 D29 -0.00976 0.00011 -0.00020 0.00488 0.00466 -0.00510 Item Value Threshold Converged? Maximum Force 0.002220 0.000450 NO RMS Force 0.000823 0.000300 NO Maximum Displacement 0.251663 0.001800 NO RMS Displacement 0.073418 0.001200 NO Predicted change in Energy=-2.961787D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014067 0.035611 0.111162 2 1 0 0.013739 0.122761 1.195467 3 1 0 1.008192 0.098578 -0.245333 4 6 0 -0.826078 1.221794 -0.463016 5 1 0 -0.830725 1.158827 -1.545644 6 1 0 -1.857640 1.134643 -0.127797 7 6 0 -0.262925 2.546080 -0.014353 8 1 0 -0.288147 2.720462 1.049004 9 6 0 -0.624789 -1.288676 -0.270230 10 1 0 -1.618924 -1.463058 0.108002 11 6 0 0.236373 3.464629 -0.813001 12 1 0 0.272263 3.334900 -1.879506 13 1 0 0.619946 4.394725 -0.438521 14 6 0 -0.038250 -2.207224 -1.007188 15 1 0 0.955298 -2.077495 -1.396528 16 1 0 -0.519170 -3.137320 -1.243998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088157 0.000000 3 H 1.084467 1.750836 0.000000 4 C 1.547926 2.159568 2.161839 0.000000 5 H 2.161839 3.049630 2.489288 1.084467 0.000000 6 H 2.159568 2.505393 3.049630 1.088157 1.750836 7 C 2.525894 2.722624 2.767554 1.507374 2.142830 8 H 2.857113 2.619282 3.198450 2.195810 3.076572 9 C 1.507374 2.132637 2.142830 2.525894 2.767554 10 H 2.195810 2.522497 3.076572 2.857113 3.198450 11 C 3.560191 3.905328 3.499750 2.506312 2.644275 12 H 3.863942 4.454226 3.699445 2.770923 2.462385 13 H 4.439144 4.613792 4.317978 3.486987 3.714997 14 C 2.506312 3.206747 2.644275 3.560191 3.499750 15 H 2.770923 3.527903 2.462385 3.863942 3.699445 16 H 3.486987 4.106472 3.714997 4.439144 4.317978 6 7 8 9 10 6 H 0.000000 7 C 2.132637 0.000000 8 H 2.522497 1.077856 0.000000 9 C 2.722624 3.860281 4.234016 0.000000 10 H 2.619282 4.234016 4.489798 1.077856 0.000000 11 C 3.206747 1.315624 2.072671 4.861080 5.345322 12 H 3.527903 2.094626 3.044300 4.977140 5.526950 13 H 4.106472 2.092096 2.416716 5.820544 6.294827 14 C 3.905328 4.861080 5.345322 1.315624 2.072671 15 H 4.454226 4.977140 5.526950 2.094626 3.044300 16 H 4.613792 5.820544 6.294827 2.092096 2.416716 11 12 13 14 15 11 C 0.000000 12 H 1.074966 0.000000 13 H 1.073518 1.822237 0.000000 14 C 5.681817 5.618940 6.659004 0.000000 15 H 5.618940 5.476661 6.551326 1.074966 0.000000 16 H 6.659004 6.551326 7.660162 1.073518 1.822237 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 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 0.429548 0.643822 -0.297452 2 1 0 1.083912 0.627999 -1.166730 3 1 0 1.061513 0.649868 0.583827 4 6 0 -0.429548 -0.643822 -0.297452 5 1 0 -1.061513 -0.649868 0.583827 6 1 0 -1.083912 -0.627999 -1.166730 7 6 0 0.429548 -1.881736 -0.338647 8 1 0 1.038372 -1.990316 -1.221437 9 6 0 -0.429548 1.881736 -0.338647 10 1 0 -1.038372 1.990316 -1.221437 11 6 0 0.476699 -2.800628 0.601715 12 1 0 -0.120399 -2.735683 1.493234 13 1 0 1.104445 -3.667386 0.517410 14 6 0 -0.476699 2.800628 0.601715 15 1 0 0.120399 2.735683 1.493234 16 1 0 -1.104445 3.667386 0.517410 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7480932 1.4092649 1.3694465 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 262144 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 213.2159864753 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.692530347 A.U. after 11 cycles Convg = 0.3959D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002082955 -0.000397887 0.001064267 2 1 -0.000301904 -0.000104106 -0.000609333 3 1 -0.000562246 -0.000225251 -0.000276389 4 6 -0.001697718 0.000397887 -0.001609073 5 1 0.000447998 0.000225251 0.000437961 6 1 0.000675119 0.000104106 0.000081527 7 6 -0.001181727 0.000880477 0.001175275 8 1 0.000508985 -0.000029432 -0.000466596 9 6 -0.000714151 -0.000880477 0.001505901 10 1 0.000270249 0.000029432 -0.000635408 11 6 -0.000125943 0.001013808 -0.001039626 12 1 -0.000003089 -0.000653303 0.000329740 13 1 0.000431011 -0.000389332 0.000422319 14 6 0.001022150 -0.001013808 -0.000227802 15 1 -0.000309852 0.000653303 0.000112826 16 1 -0.000541836 0.000389332 -0.000265588 ------------------------------------------------------------------- Cartesian Forces: Max 0.002082955 RMS 0.000756983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001931239 RMS 0.000443479 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 9.79D-01 RLast= 3.47D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00180 0.00237 0.00238 0.01262 0.01488 Eigenvalues --- 0.02652 0.02681 0.02682 0.03451 0.04001 Eigenvalues --- 0.04057 0.05243 0.05355 0.09003 0.09182 Eigenvalues --- 0.12612 0.12649 0.15035 0.16000 0.16000 Eigenvalues --- 0.16000 0.16020 0.16074 0.20451 0.21946 Eigenvalues --- 0.22000 0.23285 0.27376 0.28519 0.29946 Eigenvalues --- 0.36792 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37256 0.37622 Eigenvalues --- 0.53930 0.603231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.82406324D-04. Quartic linear search produced a step of 0.13868. Iteration 1 RMS(Cart)= 0.04117762 RMS(Int)= 0.00073904 Iteration 2 RMS(Cart)= 0.00123473 RMS(Int)= 0.00004456 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00004455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05632 -0.00062 -0.00027 -0.00214 -0.00241 2.05391 R2 2.04935 -0.00045 -0.00031 -0.00136 -0.00167 2.04768 R3 2.92516 0.00193 0.00075 0.00649 0.00725 2.93240 R4 2.84852 0.00071 0.00054 0.00293 0.00347 2.85199 R5 2.04935 -0.00045 -0.00031 -0.00136 -0.00167 2.04768 R6 2.05632 -0.00062 -0.00027 -0.00214 -0.00241 2.05391 R7 2.84852 0.00071 0.00054 0.00293 0.00347 2.85199 R8 2.03685 -0.00048 -0.00020 -0.00121 -0.00141 2.03545 R9 2.48617 0.00027 -0.00016 0.00107 0.00091 2.48708 R10 2.03685 -0.00048 -0.00020 -0.00121 -0.00141 2.03545 R11 2.48617 0.00027 -0.00016 0.00107 0.00091 2.48708 R12 2.03139 -0.00025 -0.00011 -0.00044 -0.00055 2.03084 R13 2.02866 -0.00004 -0.00005 -0.00029 -0.00034 2.02831 R14 2.03139 -0.00025 -0.00011 -0.00044 -0.00055 2.03084 R15 2.02866 -0.00004 -0.00005 -0.00029 -0.00034 2.02831 A1 1.87426 0.00026 0.00083 0.00454 0.00538 1.87964 A2 1.89827 -0.00006 -0.00009 0.00027 0.00019 1.89846 A3 1.91011 -0.00009 0.00084 0.00219 0.00302 1.91313 A4 1.90504 -0.00011 -0.00057 -0.00247 -0.00305 1.90199 A5 1.92810 -0.00027 -0.00012 -0.00223 -0.00237 1.92573 A6 1.94641 0.00027 -0.00081 -0.00202 -0.00285 1.94356 A7 1.90504 -0.00011 -0.00057 -0.00247 -0.00305 1.90199 A8 1.89827 -0.00006 -0.00009 0.00027 0.00019 1.89846 A9 1.94641 0.00027 -0.00081 -0.00202 -0.00285 1.94356 A10 1.87426 0.00026 0.00083 0.00454 0.00538 1.87964 A11 1.92810 -0.00027 -0.00012 -0.00223 -0.00237 1.92573 A12 1.91011 -0.00009 0.00084 0.00219 0.00302 1.91313 A13 2.01201 0.00064 0.00091 0.00401 0.00479 2.01680 A14 2.18277 -0.00077 -0.00081 -0.00486 -0.00580 2.17697 A15 2.08841 0.00013 -0.00011 0.00088 0.00065 2.08906 A16 2.01201 0.00064 0.00091 0.00401 0.00479 2.01680 A17 2.18277 -0.00077 -0.00081 -0.00486 -0.00580 2.17697 A18 2.08841 0.00013 -0.00011 0.00088 0.00065 2.08906 A19 2.13020 -0.00056 -0.00072 -0.00337 -0.00416 2.12604 A20 2.12792 -0.00013 -0.00033 -0.00110 -0.00150 2.12643 A21 2.02497 0.00070 0.00105 0.00475 0.00574 2.03071 A22 2.13020 -0.00056 -0.00072 -0.00337 -0.00416 2.12604 A23 2.12792 -0.00013 -0.00033 -0.00110 -0.00150 2.12643 A24 2.02497 0.00070 0.00105 0.00475 0.00574 2.03071 D1 3.10996 -0.00009 -0.00315 -0.00686 -0.01001 3.09995 D2 -1.13336 0.00012 -0.00252 -0.00265 -0.00518 -1.13853 D3 0.97474 0.00015 -0.00205 -0.00102 -0.00308 0.97166 D4 1.07009 -0.00030 -0.00378 -0.01108 -0.01484 1.05524 D5 3.10996 -0.00009 -0.00315 -0.00686 -0.01001 3.09995 D6 -1.06513 -0.00007 -0.00268 -0.00523 -0.00791 -1.07305 D7 -1.06513 -0.00007 -0.00268 -0.00523 -0.00791 -1.07305 D8 0.97474 0.00015 -0.00205 -0.00102 -0.00308 0.97166 D9 3.08283 0.00017 -0.00159 0.00061 -0.00098 3.08185 D10 1.00755 0.00017 -0.01458 -0.01348 -0.02805 0.97950 D11 -2.13309 -0.00028 -0.01340 -0.04481 -0.05822 -2.19131 D12 3.06767 0.00027 -0.01312 -0.00792 -0.02103 3.04664 D13 -0.07297 -0.00018 -0.01195 -0.03925 -0.05121 -0.12417 D14 -1.09361 0.00013 -0.01450 -0.01398 -0.02846 -1.12207 D15 2.04894 -0.00032 -0.01332 -0.04531 -0.05864 1.99031 D16 -1.09361 0.00013 -0.01450 -0.01398 -0.02846 -1.12207 D17 2.04894 -0.00032 -0.01332 -0.04531 -0.05864 1.99031 D18 3.06767 0.00027 -0.01312 -0.00792 -0.02103 3.04664 D19 -0.07297 -0.00018 -0.01195 -0.03925 -0.05121 -0.12417 D20 1.00755 0.00017 -0.01458 -0.01348 -0.02805 0.97950 D21 -2.13309 -0.00028 -0.01340 -0.04481 -0.05822 -2.19131 D22 0.00902 -0.00002 0.00286 0.01000 0.01284 0.02186 D23 3.13549 0.00074 -0.00058 0.03376 0.03316 -3.11453 D24 -3.13157 -0.00049 0.00409 -0.02260 -0.01850 3.13311 D25 -0.00510 0.00027 0.00065 0.00116 0.00182 -0.00328 D26 0.00902 -0.00002 0.00286 0.01000 0.01284 0.02186 D27 3.13549 0.00074 -0.00058 0.03376 0.03316 -3.11453 D28 -3.13157 -0.00049 0.00409 -0.02260 -0.01850 3.13311 D29 -0.00510 0.00027 0.00065 0.00116 0.00182 -0.00328 Item Value Threshold Converged? Maximum Force 0.001931 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.116401 0.001800 NO RMS Displacement 0.041112 0.001200 NO Predicted change in Energy=-9.702462D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014257 0.041703 0.128948 2 1 0 0.014714 0.139783 1.211009 3 1 0 1.003723 0.112497 -0.235554 4 6 0 -0.842783 1.215702 -0.456909 5 1 0 -0.838455 1.144908 -1.538171 6 1 0 -1.872618 1.117621 -0.123536 7 6 0 -0.292618 2.550259 -0.016465 8 1 0 -0.342897 2.747330 1.041271 9 6 0 -0.612900 -1.292854 -0.242939 10 1 0 -1.593383 -1.489925 0.157043 11 6 0 0.253645 3.438146 -0.819823 12 1 0 0.328613 3.273303 -1.879130 13 1 0 0.652801 4.364266 -0.452361 14 6 0 -0.037575 -2.180741 -1.025746 15 1 0 0.936160 -2.015898 -1.449529 16 1 0 -0.517073 -3.106862 -1.279587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086884 0.000000 3 H 1.083586 1.752549 0.000000 4 C 1.551760 2.162141 2.162324 0.000000 5 H 2.162324 3.048961 2.481189 1.083586 0.000000 6 H 2.162141 2.509821 3.048961 1.086884 1.752549 7 C 2.528139 2.722414 2.769690 1.509210 2.142088 8 H 2.874153 2.637422 3.222733 2.200071 3.076825 9 C 1.509210 2.135489 2.142088 2.528139 2.769690 10 H 2.200071 2.520471 3.076825 2.874153 3.222733 11 C 3.536631 3.880793 3.458891 2.504619 2.639630 12 H 3.820102 4.412078 3.625991 2.761993 2.451197 13 H 4.412193 4.584780 4.271732 3.485721 3.710404 14 C 2.504619 3.223452 2.639630 3.536631 3.458891 15 H 2.761993 3.546053 2.451197 3.820102 3.625991 16 H 3.485721 4.126327 3.710404 4.412193 4.271732 6 7 8 9 10 6 H 0.000000 7 C 2.135489 0.000000 8 H 2.520471 1.077111 0.000000 9 C 2.722414 3.863081 4.247962 0.000000 10 H 2.637422 4.247962 4.505541 1.077111 0.000000 11 C 3.223452 1.316104 2.072862 4.844178 5.352724 12 H 3.546053 2.092425 3.042419 4.940988 5.525252 13 H 4.126327 2.091518 2.415954 5.800765 6.299863 14 C 3.880793 4.844178 5.352724 1.316104 2.072862 15 H 4.412078 4.940988 5.525252 2.092425 3.042419 16 H 4.584780 5.800765 6.299863 2.091518 2.415954 11 12 13 14 15 11 C 0.000000 12 H 1.074674 0.000000 13 H 1.073338 1.825094 0.000000 14 C 5.630195 5.532536 6.606248 0.000000 15 H 5.532536 5.341285 6.463833 1.074674 0.000000 16 H 6.606248 6.463833 7.607277 1.073338 1.825094 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 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 0.431232 0.645003 -0.308930 2 1 0 1.086758 0.627501 -1.175702 3 1 0 1.055958 0.651175 0.576416 4 6 0 -0.431232 -0.645003 -0.308930 5 1 0 -1.055958 -0.651175 0.576416 6 1 0 -1.086758 -0.627501 -1.175702 7 6 0 0.431232 -1.882787 -0.350913 8 1 0 1.020793 -2.008222 -1.243578 9 6 0 -0.431232 1.882787 -0.350913 10 1 0 -1.020793 2.008222 -1.243578 11 6 0 0.522891 -2.766109 0.620412 12 1 0 -0.043597 -2.670287 1.528615 13 1 0 1.170890 -3.618934 0.550833 14 6 0 -0.522891 2.766109 0.620412 15 1 0 0.043597 2.670287 1.528615 16 1 0 -1.170890 3.618934 0.550833 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3381268 1.4267112 1.3807530 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 262144 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 213.3652203872 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.692586866 A.U. after 11 cycles Convg = 0.2538D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000260762 -0.000472120 0.000602574 2 1 0.000079073 0.000030501 -0.000019996 3 1 0.000023297 -0.000049979 0.000023157 4 6 -0.000655033 0.000472120 -0.000044991 5 1 -0.000029598 0.000049979 -0.000014246 6 1 -0.000007505 -0.000030501 -0.000081217 7 6 0.000774820 -0.000553216 0.000032429 8 1 -0.000285883 0.000084459 -0.000106121 9 6 -0.000288848 0.000553216 -0.000719698 10 1 0.000195347 -0.000084459 0.000234159 11 6 0.000382151 -0.000204139 0.000052571 12 1 -0.000201714 0.000118043 0.000035931 13 1 -0.000286322 0.000206267 -0.000092912 14 6 -0.000176948 0.000204139 -0.000342772 15 1 0.000033362 -0.000118043 0.000202154 16 1 0.000183039 -0.000206267 0.000238977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774820 RMS 0.000292423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000456058 RMS 0.000142435 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Trust test= 5.83D-01 RLast= 1.65D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00202 0.00237 0.00240 0.01261 0.01629 Eigenvalues --- 0.02677 0.02681 0.02681 0.03881 0.04050 Eigenvalues --- 0.04089 0.05185 0.05369 0.08963 0.09123 Eigenvalues --- 0.12459 0.12622 0.14365 0.15996 0.16000 Eigenvalues --- 0.16000 0.16023 0.16035 0.20256 0.21955 Eigenvalues --- 0.22001 0.23266 0.27462 0.28519 0.29367 Eigenvalues --- 0.36577 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37262 0.37556 Eigenvalues --- 0.53930 0.602891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.04862815D-05. Quartic linear search produced a step of -0.28896. Iteration 1 RMS(Cart)= 0.01176966 RMS(Int)= 0.00007060 Iteration 2 RMS(Cart)= 0.00013181 RMS(Int)= 0.00000571 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05391 -0.00002 0.00070 -0.00083 -0.00013 2.05378 R2 2.04768 0.00001 0.00048 -0.00052 -0.00004 2.04764 R3 2.93240 0.00036 -0.00209 0.00349 0.00140 2.93380 R4 2.85199 -0.00019 -0.00100 0.00080 -0.00020 2.85179 R5 2.04768 0.00001 0.00048 -0.00052 -0.00004 2.04764 R6 2.05391 -0.00002 0.00070 -0.00083 -0.00013 2.05378 R7 2.85199 -0.00019 -0.00100 0.00080 -0.00020 2.85179 R8 2.03545 -0.00008 0.00041 -0.00069 -0.00029 2.03516 R9 2.48708 0.00004 -0.00026 0.00046 0.00020 2.48728 R10 2.03545 -0.00008 0.00041 -0.00069 -0.00029 2.03516 R11 2.48708 0.00004 -0.00026 0.00046 0.00020 2.48728 R12 2.03084 -0.00007 0.00016 -0.00039 -0.00023 2.03061 R13 2.02831 0.00004 0.00010 0.00000 0.00009 2.02841 R14 2.03084 -0.00007 0.00016 -0.00039 -0.00023 2.03061 R15 2.02831 0.00004 0.00010 0.00000 0.00009 2.02841 A1 1.87964 -0.00006 -0.00155 0.00138 -0.00017 1.87946 A2 1.89846 0.00003 -0.00005 0.00055 0.00050 1.89896 A3 1.91313 0.00012 -0.00087 0.00108 0.00020 1.91334 A4 1.90199 0.00012 0.00088 -0.00035 0.00053 1.90252 A5 1.92573 -0.00001 0.00069 -0.00184 -0.00115 1.92458 A6 1.94356 -0.00019 0.00082 -0.00073 0.00010 1.94366 A7 1.90199 0.00012 0.00088 -0.00035 0.00053 1.90252 A8 1.89846 0.00003 -0.00005 0.00055 0.00050 1.89896 A9 1.94356 -0.00019 0.00082 -0.00073 0.00010 1.94366 A10 1.87964 -0.00006 -0.00155 0.00138 -0.00017 1.87946 A11 1.92573 -0.00001 0.00069 -0.00184 -0.00115 1.92458 A12 1.91313 0.00012 -0.00087 0.00108 0.00020 1.91334 A13 2.01680 -0.00005 -0.00138 0.00142 0.00005 2.01684 A14 2.17697 0.00005 0.00168 -0.00162 0.00007 2.17704 A15 2.08906 0.00001 -0.00019 0.00029 0.00012 2.08918 A16 2.01680 -0.00005 -0.00138 0.00142 0.00005 2.01684 A17 2.17697 0.00005 0.00168 -0.00162 0.00007 2.17704 A18 2.08906 0.00001 -0.00019 0.00029 0.00012 2.08918 A19 2.12604 -0.00003 0.00120 -0.00162 -0.00041 2.12563 A20 2.12643 0.00008 0.00043 -0.00008 0.00035 2.12678 A21 2.03071 -0.00005 -0.00166 0.00171 0.00006 2.03076 A22 2.12604 -0.00003 0.00120 -0.00162 -0.00041 2.12563 A23 2.12643 0.00008 0.00043 -0.00008 0.00035 2.12678 A24 2.03071 -0.00005 -0.00166 0.00171 0.00006 2.03076 D1 3.09995 -0.00002 0.00289 0.00328 0.00617 3.10612 D2 -1.13853 -0.00001 0.00150 0.00505 0.00655 -1.13199 D3 0.97166 0.00004 0.00089 0.00630 0.00719 0.97885 D4 1.05524 -0.00004 0.00429 0.00152 0.00580 1.06105 D5 3.09995 -0.00002 0.00289 0.00328 0.00617 3.10612 D6 -1.07305 0.00003 0.00229 0.00453 0.00682 -1.06623 D7 -1.07305 0.00003 0.00229 0.00453 0.00682 -1.06623 D8 0.97166 0.00004 0.00089 0.00630 0.00719 0.97885 D9 3.08185 0.00010 0.00028 0.00755 0.00784 3.08968 D10 0.97950 -0.00012 0.00810 -0.00224 0.00586 0.98536 D11 -2.19131 0.00017 0.01682 0.00122 0.01805 -2.17326 D12 3.04664 -0.00013 0.00608 -0.00100 0.00508 3.05171 D13 -0.12417 0.00016 0.01480 0.00246 0.01727 -0.10691 D14 -1.12207 -0.00012 0.00822 -0.00318 0.00504 -1.11703 D15 1.99031 0.00017 0.01694 0.00028 0.01722 2.00753 D16 -1.12207 -0.00012 0.00822 -0.00318 0.00504 -1.11703 D17 1.99031 0.00017 0.01694 0.00028 0.01722 2.00753 D18 3.04664 -0.00013 0.00608 -0.00100 0.00508 3.05171 D19 -0.12417 0.00016 0.01480 0.00246 0.01727 -0.10691 D20 0.97950 -0.00012 0.00810 -0.00224 0.00586 0.98536 D21 -2.19131 0.00017 0.01682 0.00122 0.01805 -2.17326 D22 0.02186 0.00005 -0.00371 -0.00005 -0.00376 0.01810 D23 -3.11453 -0.00046 -0.00958 -0.00318 -0.01276 -3.12729 D24 3.13311 0.00034 0.00535 0.00356 0.00890 -3.14118 D25 -0.00328 -0.00016 -0.00053 0.00043 -0.00011 -0.00339 D26 0.02186 0.00005 -0.00371 -0.00005 -0.00376 0.01810 D27 -3.11453 -0.00046 -0.00958 -0.00318 -0.01276 -3.12729 D28 3.13311 0.00034 0.00535 0.00356 0.00890 -3.14118 D29 -0.00328 -0.00016 -0.00053 0.00043 -0.00011 -0.00339 Item Value Threshold Converged? Maximum Force 0.000456 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.037533 0.001800 NO RMS Displacement 0.011762 0.001200 NO Predicted change in Energy=-1.655867D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017018 0.038668 0.127720 2 1 0 0.009871 0.130915 1.210278 3 1 0 1.002112 0.107271 -0.233910 4 6 0 -0.840706 1.218737 -0.454715 5 1 0 -0.839468 1.150133 -1.536104 6 1 0 -1.870315 1.126490 -0.119214 7 6 0 -0.281490 2.549519 -0.014619 8 1 0 -0.323035 2.743793 1.043859 9 6 0 -0.618351 -1.292114 -0.252815 10 1 0 -1.602444 -1.486388 0.139180 11 6 0 0.250923 3.442993 -0.821248 12 1 0 0.309384 3.284082 -1.882376 13 1 0 0.647190 4.371247 -0.455902 14 6 0 -0.035324 -2.185588 -1.023655 15 1 0 0.945630 -2.026677 -1.432482 16 1 0 -0.511864 -3.113842 -1.275477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086814 0.000000 3 H 1.083563 1.752364 0.000000 4 C 1.552499 2.163109 2.163351 0.000000 5 H 2.163351 3.050049 2.484892 1.083563 0.000000 6 H 2.163109 2.508748 3.050049 1.086814 1.752364 7 C 2.528750 2.726703 2.767724 1.509102 2.141153 8 H 2.872396 2.639252 3.215580 2.199887 3.076144 9 C 1.509102 2.135490 2.141153 2.528750 2.767724 10 H 2.199887 2.522396 3.076144 2.872396 3.215580 11 C 3.544257 3.892951 3.469336 2.504659 2.637646 12 H 3.831414 4.426814 3.645468 2.761625 2.448163 13 H 4.421881 4.600299 4.284477 3.485994 3.708444 14 C 2.504659 3.218491 2.637646 3.544257 3.469336 15 H 2.761625 3.537659 2.448163 3.831414 3.645468 16 H 3.485994 4.120635 3.708444 4.421881 4.284477 6 7 8 9 10 6 H 0.000000 7 C 2.135490 0.000000 8 H 2.522396 1.076960 0.000000 9 C 2.726703 3.863723 4.249367 0.000000 10 H 2.639252 4.249367 4.511071 1.076960 0.000000 11 C 3.218491 1.316210 2.072904 4.847679 5.353148 12 H 3.537659 2.092184 3.042157 4.945476 5.522605 13 H 4.120635 2.091858 2.416449 5.806591 6.302925 14 C 3.892951 4.847679 5.353148 1.316210 2.072904 15 H 4.426814 4.945476 5.522605 2.092184 3.042157 16 H 4.600299 5.806591 6.302925 2.091858 2.416449 11 12 13 14 15 11 C 0.000000 12 H 1.074553 0.000000 13 H 1.073387 1.825067 0.000000 14 C 5.639489 5.547388 6.616665 0.000000 15 H 5.547388 5.367623 6.478905 1.074553 0.000000 16 H 6.616665 6.478905 7.618508 1.073387 1.825067 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 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 0.431318 0.645390 -0.310373 2 1 0 1.084652 0.630067 -1.178753 3 1 0 1.058388 0.650759 0.573292 4 6 0 -0.431318 -0.645390 -0.310373 5 1 0 -1.058388 -0.650759 0.573292 6 1 0 -1.084652 -0.630067 -1.178753 7 6 0 0.431318 -1.883097 -0.346847 8 1 0 1.027388 -2.007963 -1.235076 9 6 0 -0.431318 1.883097 -0.346847 10 1 0 -1.027388 2.007963 -1.235076 11 6 0 0.505884 -2.773993 0.619152 12 1 0 -0.073821 -2.682796 1.519312 13 1 0 1.146084 -3.632755 0.549633 14 6 0 -0.505884 2.773993 0.619152 15 1 0 0.073821 2.682796 1.519312 16 1 0 -1.146084 3.632755 0.549633 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3851917 1.4229674 1.3780059 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 262144 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 213.2948522657 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.692601837 A.U. after 9 cycles Convg = 0.9534D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122622 -0.000176550 -0.000151033 2 1 -0.000033145 0.000029144 0.000023124 3 1 0.000031341 0.000075097 -0.000010748 4 6 0.000183269 0.000176550 0.000065265 5 1 -0.000000313 -0.000075097 -0.000033132 6 1 -0.000010753 -0.000029144 0.000038958 7 6 -0.000088352 0.000023923 -0.000140141 8 1 0.000039212 -0.000028832 0.000052632 9 6 0.000161577 -0.000023923 0.000036585 10 1 -0.000062692 0.000028832 -0.000019426 11 6 -0.000119057 -0.000085647 0.000129977 12 1 0.000051015 0.000023378 -0.000025095 13 1 0.000028887 -0.000010026 -0.000029133 14 6 -0.000082857 0.000085647 0.000155573 15 1 0.000006654 -0.000023378 -0.000056462 16 1 0.000017838 0.000010026 -0.000036945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183269 RMS 0.000080457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000111337 RMS 0.000041732 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 Trust test= 9.04D-01 RLast= 5.42D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00204 0.00237 0.00243 0.01260 0.01666 Eigenvalues --- 0.02681 0.02681 0.02689 0.03875 0.04088 Eigenvalues --- 0.04548 0.05187 0.05367 0.08966 0.09133 Eigenvalues --- 0.12623 0.12659 0.14867 0.15999 0.16000 Eigenvalues --- 0.16000 0.16022 0.16047 0.20330 0.21955 Eigenvalues --- 0.22000 0.23425 0.27419 0.28519 0.29223 Eigenvalues --- 0.36642 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37259 0.37632 Eigenvalues --- 0.53930 0.603671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.37399764D-07. Quartic linear search produced a step of -0.08442. Iteration 1 RMS(Cart)= 0.00248740 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05378 0.00002 0.00001 0.00012 0.00013 2.05391 R2 2.04764 0.00004 0.00000 0.00013 0.00013 2.04777 R3 2.93380 -0.00007 -0.00012 -0.00024 -0.00036 2.93344 R4 2.85179 -0.00010 0.00002 -0.00044 -0.00042 2.85137 R5 2.04764 0.00004 0.00000 0.00013 0.00013 2.04777 R6 2.05378 0.00002 0.00001 0.00012 0.00013 2.05391 R7 2.85179 -0.00010 0.00002 -0.00044 -0.00042 2.85137 R8 2.03516 0.00005 0.00002 0.00011 0.00014 2.03530 R9 2.48728 -0.00011 -0.00002 -0.00023 -0.00025 2.48703 R10 2.03516 0.00005 0.00002 0.00011 0.00014 2.03530 R11 2.48728 -0.00011 -0.00002 -0.00023 -0.00025 2.48703 R12 2.03061 0.00002 0.00002 0.00004 0.00006 2.03067 R13 2.02841 -0.00001 -0.00001 0.00000 -0.00001 2.02840 R14 2.03061 0.00002 0.00002 0.00004 0.00006 2.03067 R15 2.02841 -0.00001 -0.00001 0.00000 -0.00001 2.02840 A1 1.87946 0.00002 0.00001 -0.00006 -0.00004 1.87942 A2 1.89896 -0.00004 -0.00004 -0.00053 -0.00057 1.89839 A3 1.91334 -0.00001 -0.00002 -0.00024 -0.00025 1.91308 A4 1.90252 -0.00005 -0.00005 -0.00007 -0.00012 1.90240 A5 1.92458 0.00005 0.00010 0.00068 0.00078 1.92536 A6 1.94366 0.00003 -0.00001 0.00019 0.00018 1.94383 A7 1.90252 -0.00005 -0.00005 -0.00007 -0.00012 1.90240 A8 1.89896 -0.00004 -0.00004 -0.00053 -0.00057 1.89839 A9 1.94366 0.00003 -0.00001 0.00019 0.00018 1.94383 A10 1.87946 0.00002 0.00001 -0.00006 -0.00004 1.87942 A11 1.92458 0.00005 0.00010 0.00068 0.00078 1.92536 A12 1.91334 -0.00001 -0.00002 -0.00024 -0.00025 1.91308 A13 2.01684 -0.00004 0.00000 -0.00030 -0.00031 2.01654 A14 2.17704 0.00004 -0.00001 0.00034 0.00034 2.17738 A15 2.08918 -0.00001 -0.00001 -0.00004 -0.00005 2.08913 A16 2.01684 -0.00004 0.00000 -0.00030 -0.00031 2.01654 A17 2.17704 0.00004 -0.00001 0.00034 0.00034 2.17738 A18 2.08918 -0.00001 -0.00001 -0.00004 -0.00005 2.08913 A19 2.12563 0.00004 0.00003 0.00027 0.00031 2.12594 A20 2.12678 0.00001 -0.00003 0.00014 0.00011 2.12689 A21 2.03076 -0.00005 -0.00001 -0.00041 -0.00042 2.03035 A22 2.12563 0.00004 0.00003 0.00027 0.00031 2.12594 A23 2.12678 0.00001 -0.00003 0.00014 0.00011 2.12689 A24 2.03076 -0.00005 -0.00001 -0.00041 -0.00042 2.03035 D1 3.10612 0.00002 -0.00052 -0.00051 -0.00103 3.10509 D2 -1.13199 -0.00001 -0.00055 -0.00092 -0.00147 -1.13346 D3 0.97885 -0.00003 -0.00061 -0.00144 -0.00205 0.97680 D4 1.06105 0.00005 -0.00049 -0.00011 -0.00060 1.06045 D5 3.10612 0.00002 -0.00052 -0.00051 -0.00103 3.10509 D6 -1.06623 0.00000 -0.00058 -0.00103 -0.00161 -1.06784 D7 -1.06623 0.00000 -0.00058 -0.00103 -0.00161 -1.06784 D8 0.97885 -0.00003 -0.00061 -0.00144 -0.00205 0.97680 D9 3.08968 -0.00006 -0.00066 -0.00196 -0.00262 3.08706 D10 0.98536 -0.00001 -0.00049 0.00264 0.00214 0.98751 D11 -2.17326 -0.00004 -0.00152 0.00278 0.00125 -2.17201 D12 3.05171 0.00004 -0.00043 0.00284 0.00241 3.05412 D13 -0.10691 0.00001 -0.00146 0.00298 0.00152 -0.10539 D14 -1.11703 0.00003 -0.00043 0.00334 0.00291 -1.11412 D15 2.00753 0.00000 -0.00145 0.00347 0.00202 2.00955 D16 -1.11703 0.00003 -0.00043 0.00334 0.00291 -1.11412 D17 2.00753 0.00000 -0.00145 0.00347 0.00202 2.00955 D18 3.05171 0.00004 -0.00043 0.00284 0.00241 3.05412 D19 -0.10691 0.00001 -0.00146 0.00298 0.00152 -0.10539 D20 0.98536 -0.00001 -0.00049 0.00264 0.00214 0.98751 D21 -2.17326 -0.00004 -0.00152 0.00278 0.00125 -2.17201 D22 0.01810 -0.00001 0.00032 -0.00038 -0.00007 0.01804 D23 -3.12729 0.00004 0.00108 -0.00049 0.00059 -3.12670 D24 -3.14118 -0.00004 -0.00075 -0.00024 -0.00100 3.14101 D25 -0.00339 0.00001 0.00001 -0.00035 -0.00034 -0.00372 D26 0.01810 -0.00001 0.00032 -0.00038 -0.00007 0.01804 D27 -3.12729 0.00004 0.00108 -0.00049 0.00059 -3.12670 D28 -3.14118 -0.00004 -0.00075 -0.00024 -0.00100 3.14101 D29 -0.00339 0.00001 0.00001 -0.00035 -0.00034 -0.00372 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.007331 0.001800 NO RMS Displacement 0.002487 0.001200 NO Predicted change in Energy=-5.471838D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016029 0.038660 0.126050 2 1 0 0.011163 0.131738 1.208598 3 1 0 1.003070 0.107103 -0.235904 4 6 0 -0.839461 1.218745 -0.456205 5 1 0 -0.837907 1.150302 -1.537672 6 1 0 -1.869161 1.125667 -0.120992 7 6 0 -0.281440 2.549311 -0.014706 8 1 0 -0.321734 2.741385 1.044295 9 6 0 -0.618285 -1.291906 -0.252891 10 1 0 -1.603289 -1.483980 0.138099 11 6 0 0.249389 3.444699 -0.820042 12 1 0 0.307557 3.287961 -1.881543 13 1 0 0.645342 4.372566 -0.453385 14 6 0 -0.035950 -2.187294 -1.021807 15 1 0 0.945454 -2.030556 -1.430482 16 1 0 -0.513622 -3.115162 -1.272896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086882 0.000000 3 H 1.083632 1.752448 0.000000 4 C 1.552308 2.162571 2.163146 0.000000 5 H 2.163146 3.049654 2.484363 1.083632 0.000000 6 H 2.162571 2.508251 3.049654 1.086882 1.752448 7 C 2.528562 2.725206 2.768263 1.508879 2.141566 8 H 2.870775 2.635920 3.214570 2.199539 3.076448 9 C 1.508879 2.135162 2.141566 2.528562 2.768263 10 H 2.199539 2.522492 3.076448 2.870775 3.214570 11 C 3.544945 3.892023 3.471138 2.504565 2.638458 12 H 3.833158 4.427027 3.648250 2.762046 2.449474 13 H 4.422205 4.598804 4.285959 3.485863 3.709271 14 C 2.504565 3.217893 2.638458 3.544945 3.471138 15 H 2.762046 3.537395 2.449474 3.833158 3.648250 16 H 3.485863 4.120142 3.709271 4.422205 4.285959 6 7 8 9 10 6 H 0.000000 7 C 2.135162 0.000000 8 H 2.522492 1.077033 0.000000 9 C 2.725206 3.863308 4.247125 0.000000 10 H 2.635920 4.247125 4.507469 1.077033 0.000000 11 C 3.217893 1.316079 2.072820 4.848706 5.351852 12 H 3.537395 2.092273 3.042250 4.948220 5.522836 13 H 4.120142 2.091799 2.416410 5.807168 6.301217 14 C 3.892023 4.848706 5.351852 1.316079 2.072820 15 H 4.427027 4.948220 5.522836 2.092273 3.042250 16 H 4.598804 5.807168 6.301217 2.091799 2.416410 11 12 13 14 15 11 C 0.000000 12 H 1.074587 0.000000 13 H 1.073385 1.824857 0.000000 14 C 5.642825 5.552978 6.619595 0.000000 15 H 5.552978 5.375593 6.484194 1.074587 0.000000 16 H 6.619595 6.484194 7.621080 1.073385 1.824857 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 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 0.431193 0.645359 -0.308474 2 1 0 1.084863 0.629208 -1.176672 3 1 0 1.058033 0.650832 0.575437 4 6 0 -0.431193 -0.645359 -0.308474 5 1 0 -1.058033 -0.650832 0.575437 6 1 0 -1.084863 -0.629208 -1.176672 7 6 0 0.431193 -1.882912 -0.346783 8 1 0 1.028313 -2.005466 -1.234717 9 6 0 -0.431193 1.882912 -0.346783 10 1 0 -1.028313 2.005466 -1.234717 11 6 0 0.505399 -2.775777 0.617246 12 1 0 -0.074497 -2.686764 1.517542 13 1 0 1.146010 -3.634127 0.546475 14 6 0 -0.505399 2.775777 0.617246 15 1 0 0.074497 2.686764 1.517542 16 1 0 -1.146010 3.634127 0.546475 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4186778 1.4219786 1.3774940 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 262144 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 213.2983386617 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 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: 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) (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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.692602352 A.U. after 8 cycles Convg = 0.8020D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019874 -0.000054512 0.000031801 2 1 0.000003892 0.000002095 0.000002496 3 1 -0.000008675 -0.000006354 0.000001739 4 6 -0.000036606 0.000054512 -0.000008137 5 1 0.000001253 0.000006354 0.000008758 6 1 -0.000003650 -0.000002095 -0.000002838 7 6 -0.000011739 -0.000043275 0.000000615 8 1 -0.000001999 -0.000006977 0.000001088 9 6 0.000003333 0.000043275 0.000011273 10 1 -0.000000359 0.000006977 0.000002247 11 6 0.000003324 0.000041759 -0.000022104 12 1 0.000007298 -0.000001750 -0.000001089 13 1 0.000005905 -0.000001309 -0.000001901 14 6 0.000019732 -0.000041759 -0.000010502 15 1 -0.000001406 0.000001750 -0.000007244 16 1 -0.000000176 0.000001309 -0.000006201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054512 RMS 0.000019287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064718 RMS 0.000012767 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 Trust test= 9.41D-01 RLast= 9.24D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00205 0.00237 0.00251 0.01260 0.01682 Eigenvalues --- 0.02681 0.02681 0.02682 0.04030 0.04087 Eigenvalues --- 0.04432 0.05168 0.05368 0.08964 0.08966 Eigenvalues --- 0.12624 0.12732 0.14264 0.15998 0.16000 Eigenvalues --- 0.16000 0.16029 0.16060 0.20138 0.21955 Eigenvalues --- 0.22000 0.23553 0.26632 0.28519 0.30182 Eigenvalues --- 0.36602 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37242 0.37276 0.37796 Eigenvalues --- 0.53930 0.623861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.20075404D-08. Quartic linear search produced a step of -0.05616. Iteration 1 RMS(Cart)= 0.00040128 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05391 0.00000 -0.00001 0.00002 0.00001 2.05392 R2 2.04777 -0.00001 -0.00001 -0.00001 -0.00002 2.04775 R3 2.93344 0.00006 0.00002 0.00018 0.00020 2.93364 R4 2.85137 -0.00002 0.00002 -0.00010 -0.00007 2.85130 R5 2.04777 -0.00001 -0.00001 -0.00001 -0.00002 2.04775 R6 2.05391 0.00000 -0.00001 0.00002 0.00001 2.05392 R7 2.85137 -0.00002 0.00002 -0.00010 -0.00007 2.85130 R8 2.03530 0.00000 -0.00001 0.00001 0.00000 2.03530 R9 2.48703 0.00005 0.00001 0.00006 0.00007 2.48710 R10 2.03530 0.00000 -0.00001 0.00001 0.00000 2.03530 R11 2.48703 0.00005 0.00001 0.00006 0.00007 2.48710 R12 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R13 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R14 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R15 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 A1 1.87942 0.00000 0.00000 -0.00001 0.00000 1.87942 A2 1.89839 0.00000 0.00003 -0.00002 0.00002 1.89840 A3 1.91308 0.00001 0.00001 0.00007 0.00008 1.91317 A4 1.90240 0.00000 0.00001 -0.00003 -0.00002 1.90238 A5 1.92536 -0.00001 -0.00004 -0.00002 -0.00006 1.92530 A6 1.94383 0.00000 -0.00001 0.00000 -0.00001 1.94382 A7 1.90240 0.00000 0.00001 -0.00003 -0.00002 1.90238 A8 1.89839 0.00000 0.00003 -0.00002 0.00002 1.89840 A9 1.94383 0.00000 -0.00001 0.00000 -0.00001 1.94382 A10 1.87942 0.00000 0.00000 -0.00001 0.00000 1.87942 A11 1.92536 -0.00001 -0.00004 -0.00002 -0.00006 1.92530 A12 1.91308 0.00001 0.00001 0.00007 0.00008 1.91317 A13 2.01654 -0.00001 0.00002 -0.00010 -0.00008 2.01646 A14 2.17738 0.00001 -0.00002 0.00009 0.00007 2.17745 A15 2.08913 0.00000 0.00000 0.00001 0.00001 2.08914 A16 2.01654 -0.00001 0.00002 -0.00010 -0.00008 2.01646 A17 2.17738 0.00001 -0.00002 0.00009 0.00007 2.17745 A18 2.08913 0.00000 0.00000 0.00001 0.00001 2.08914 A19 2.12594 0.00000 -0.00002 0.00003 0.00001 2.12596 A20 2.12689 0.00000 -0.00001 0.00003 0.00002 2.12691 A21 2.03035 0.00000 0.00002 -0.00005 -0.00003 2.03032 A22 2.12594 0.00000 -0.00002 0.00003 0.00001 2.12596 A23 2.12689 0.00000 -0.00001 0.00003 0.00002 2.12691 A24 2.03035 0.00000 0.00002 -0.00005 -0.00003 2.03032 D1 3.10509 0.00000 0.00006 0.00035 0.00040 3.10549 D2 -1.13346 0.00000 0.00008 0.00031 0.00040 -1.13306 D3 0.97680 0.00000 0.00011 0.00039 0.00050 0.97730 D4 1.06045 0.00000 0.00003 0.00038 0.00041 1.06086 D5 3.10509 0.00000 0.00006 0.00035 0.00040 3.10549 D6 -1.06784 0.00000 0.00009 0.00042 0.00051 -1.06733 D7 -1.06784 0.00000 0.00009 0.00042 0.00051 -1.06733 D8 0.97680 0.00000 0.00011 0.00039 0.00050 0.97730 D9 3.08706 0.00001 0.00015 0.00047 0.00061 3.08767 D10 0.98751 0.00000 -0.00012 0.00001 -0.00012 0.98739 D11 -2.17201 0.00000 -0.00007 -0.00004 -0.00011 -2.17212 D12 3.05412 0.00000 -0.00014 0.00003 -0.00010 3.05402 D13 -0.10539 0.00000 -0.00009 -0.00001 -0.00010 -0.10549 D14 -1.11412 0.00000 -0.00016 -0.00002 -0.00018 -1.11431 D15 2.00955 0.00000 -0.00011 -0.00007 -0.00018 2.00937 D16 -1.11412 0.00000 -0.00016 -0.00002 -0.00018 -1.11431 D17 2.00955 0.00000 -0.00011 -0.00007 -0.00018 2.00937 D18 3.05412 0.00000 -0.00014 0.00003 -0.00010 3.05402 D19 -0.10539 0.00000 -0.00009 -0.00001 -0.00010 -0.10549 D20 0.98751 0.00000 -0.00012 0.00001 -0.00012 0.98739 D21 -2.17201 0.00000 -0.00007 -0.00004 -0.00011 -2.17212 D22 0.01804 -0.00001 0.00000 -0.00017 -0.00017 0.01787 D23 -3.12670 0.00001 -0.00003 0.00017 0.00014 -3.12656 D24 3.14101 -0.00001 0.00006 -0.00022 -0.00017 3.14085 D25 -0.00372 0.00000 0.00002 0.00012 0.00014 -0.00358 D26 0.01804 -0.00001 0.00000 -0.00017 -0.00017 0.01787 D27 -3.12670 0.00001 -0.00003 0.00017 0.00014 -3.12656 D28 3.14101 -0.00001 0.00006 -0.00022 -0.00017 3.14085 D29 -0.00372 0.00000 0.00002 0.00012 0.00014 -0.00358 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000995 0.001800 YES RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-2.283631D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0836 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5523 -DE/DX = 0.0001 ! ! R4 R(1,9) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0836 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0869 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.077 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3161 -DE/DX = 0.0 ! ! R10 R(9,10) 1.077 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3161 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0746 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.683 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7695 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.6116 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.9998 -DE/DX = 0.0 ! ! A5 A(3,1,9) 110.3151 -DE/DX = 0.0 ! ! A6 A(4,1,9) 111.3735 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.9998 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.7695 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.3735 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.683 -DE/DX = 0.0 ! ! A11 A(5,4,7) 110.3151 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.6116 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.5391 -DE/DX = 0.0 ! ! A14 A(4,7,11) 124.7546 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.6985 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.5391 -DE/DX = 0.0 ! ! A17 A(1,9,14) 124.7546 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.6985 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.8076 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.8618 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3304 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8076 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8618 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3304 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.9085 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -64.9423 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 55.9666 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 60.7594 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 177.9085 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -61.1826 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -61.1826 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 55.9666 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 176.8754 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 56.5799 -DE/DX = 0.0 ! ! D11 D(2,1,9,14) -124.4469 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) 174.9884 -DE/DX = 0.0 ! ! D13 D(3,1,9,14) -6.0385 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -63.8346 -DE/DX = 0.0 ! ! D15 D(4,1,9,14) 115.1386 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -63.8346 -DE/DX = 0.0 ! ! D17 D(1,4,7,11) 115.1386 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 174.9884 -DE/DX = 0.0 ! ! D19 D(5,4,7,11) -6.0385 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 56.5799 -DE/DX = 0.0 ! ! D21 D(6,4,7,11) -124.4469 -DE/DX = 0.0 ! ! D22 D(4,7,11,12) 1.0335 -DE/DX = 0.0 ! ! D23 D(4,7,11,13) -179.1468 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) 179.9668 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) -0.2134 -DE/DX = 0.0 ! ! D26 D(1,9,14,15) 1.0335 -DE/DX = 0.0 ! ! D27 D(1,9,14,16) -179.1468 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 179.9668 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -0.2134 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016029 0.038660 0.126050 2 1 0 0.011163 0.131738 1.208598 3 1 0 1.003070 0.107103 -0.235904 4 6 0 -0.839461 1.218745 -0.456205 5 1 0 -0.837907 1.150302 -1.537672 6 1 0 -1.869161 1.125667 -0.120992 7 6 0 -0.281440 2.549311 -0.014706 8 1 0 -0.321734 2.741385 1.044295 9 6 0 -0.618285 -1.291906 -0.252891 10 1 0 -1.603289 -1.483980 0.138099 11 6 0 0.249389 3.444699 -0.820042 12 1 0 0.307557 3.287961 -1.881543 13 1 0 0.645342 4.372566 -0.453385 14 6 0 -0.035950 -2.187294 -1.021807 15 1 0 0.945454 -2.030556 -1.430482 16 1 0 -0.513622 -3.115162 -1.272896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086882 0.000000 3 H 1.083632 1.752448 0.000000 4 C 1.552308 2.162571 2.163146 0.000000 5 H 2.163146 3.049654 2.484363 1.083632 0.000000 6 H 2.162571 2.508251 3.049654 1.086882 1.752448 7 C 2.528562 2.725206 2.768263 1.508879 2.141566 8 H 2.870775 2.635920 3.214570 2.199539 3.076448 9 C 1.508879 2.135162 2.141566 2.528562 2.768263 10 H 2.199539 2.522492 3.076448 2.870775 3.214570 11 C 3.544945 3.892023 3.471138 2.504565 2.638458 12 H 3.833158 4.427027 3.648250 2.762046 2.449474 13 H 4.422205 4.598804 4.285959 3.485863 3.709271 14 C 2.504565 3.217893 2.638458 3.544945 3.471138 15 H 2.762046 3.537395 2.449474 3.833158 3.648250 16 H 3.485863 4.120142 3.709271 4.422205 4.285959 6 7 8 9 10 6 H 0.000000 7 C 2.135162 0.000000 8 H 2.522492 1.077033 0.000000 9 C 2.725206 3.863308 4.247125 0.000000 10 H 2.635920 4.247125 4.507469 1.077033 0.000000 11 C 3.217893 1.316079 2.072820 4.848706 5.351852 12 H 3.537395 2.092273 3.042250 4.948220 5.522836 13 H 4.120142 2.091799 2.416410 5.807168 6.301217 14 C 3.892023 4.848706 5.351852 1.316079 2.072820 15 H 4.427027 4.948220 5.522836 2.092273 3.042250 16 H 4.598804 5.807168 6.301217 2.091799 2.416410 11 12 13 14 15 11 C 0.000000 12 H 1.074587 0.000000 13 H 1.073385 1.824857 0.000000 14 C 5.642825 5.552978 6.619595 0.000000 15 H 5.552978 5.375593 6.484194 1.074587 0.000000 16 H 6.619595 6.484194 7.621080 1.073385 1.824857 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 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 0.431193 0.645359 -0.308474 2 1 0 1.084863 0.629208 -1.176672 3 1 0 1.058033 0.650832 0.575437 4 6 0 -0.431193 -0.645359 -0.308474 5 1 0 -1.058033 -0.650832 0.575437 6 1 0 -1.084863 -0.629208 -1.176672 7 6 0 0.431193 -1.882912 -0.346783 8 1 0 1.028313 -2.005466 -1.234717 9 6 0 -0.431193 1.882912 -0.346783 10 1 0 -1.028313 2.005466 -1.234717 11 6 0 0.505399 -2.775777 0.617246 12 1 0 -0.074497 -2.686764 1.517542 13 1 0 1.146010 -3.634127 0.546475 14 6 0 -0.505399 2.775777 0.617246 15 1 0 0.074497 2.686764 1.517542 16 1 0 -1.146010 3.634127 0.546475 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4186778 1.4219786 1.3774940 ********************************************************************** 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 -0.97654 -0.86589 Alpha occ. eigenvalues -- -0.75996 -0.75536 -0.66086 -0.63386 -0.60300 Alpha occ. eigenvalues -- -0.59557 -0.54874 -0.51610 -0.50737 -0.48283 Alpha occ. eigenvalues -- -0.46331 -0.37325 -0.35182 Alpha virt. eigenvalues -- 0.18370 0.19669 0.27887 0.29808 0.30483 Alpha virt. eigenvalues -- 0.30702 0.33669 0.35885 0.36287 0.36854 Alpha virt. eigenvalues -- 0.38328 0.39351 0.43979 0.51376 0.52702 Alpha virt. eigenvalues -- 0.60495 0.60506 0.86231 0.89313 0.93990 Alpha virt. eigenvalues -- 0.94998 0.97505 0.99922 1.01451 1.02004 Alpha virt. eigenvalues -- 1.08618 1.10575 1.12087 1.12154 1.12708 Alpha virt. eigenvalues -- 1.16559 1.19382 1.28794 1.31663 1.34270 Alpha virt. eigenvalues -- 1.36629 1.38630 1.39103 1.41124 1.41352 Alpha virt. eigenvalues -- 1.45480 1.47157 1.62023 1.64193 1.73397 Alpha virt. eigenvalues -- 1.73436 1.79838 1.99839 2.14847 2.23389 Alpha virt. eigenvalues -- 2.53135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464922 0.385504 0.389221 0.233623 -0.042670 -0.050106 2 H 0.385504 0.512186 -0.022513 -0.050106 0.003075 -0.000964 3 H 0.389221 -0.022513 0.488030 -0.042670 -0.001123 0.003075 4 C 0.233623 -0.050106 -0.042670 5.464922 0.389221 0.385504 5 H -0.042670 0.003075 -0.001123 0.389221 0.488030 -0.022513 6 H -0.050106 -0.000964 0.003075 0.385504 -0.022513 0.512186 7 C -0.081861 0.000337 0.000413 0.272597 -0.047365 -0.048112 8 H -0.000070 0.001577 0.000191 -0.040287 0.002133 -0.000487 9 C 0.272597 -0.048112 -0.047365 -0.081861 0.000413 0.000337 10 H -0.040287 -0.000487 0.002133 -0.000070 0.000191 0.001577 11 C 0.000822 0.000193 0.000842 -0.079776 0.001737 0.000965 12 H 0.000055 0.000004 0.000054 -0.001870 0.002200 0.000058 13 H -0.000068 0.000000 -0.000009 0.002631 0.000057 -0.000062 14 C -0.079776 0.000965 0.001737 0.000822 0.000842 0.000193 15 H -0.001870 0.000058 0.002200 0.000055 0.000054 0.000004 16 H 0.002631 -0.000062 0.000057 -0.000068 -0.000009 0.000000 7 8 9 10 11 12 1 C -0.081861 -0.000070 0.272597 -0.040287 0.000822 0.000055 2 H 0.000337 0.001577 -0.048112 -0.000487 0.000193 0.000004 3 H 0.000413 0.000191 -0.047365 0.002133 0.000842 0.000054 4 C 0.272597 -0.040287 -0.081861 -0.000070 -0.079776 -0.001870 5 H -0.047365 0.002133 0.000413 0.000191 0.001737 0.002200 6 H -0.048112 -0.000487 0.000337 0.001577 0.000965 0.000058 7 C 5.269493 0.397888 0.004571 -0.000063 0.545274 -0.054735 8 H 0.397888 0.460062 -0.000063 0.000002 -0.040752 0.002314 9 C 0.004571 -0.000063 5.269493 0.397888 -0.000035 -0.000002 10 H -0.000063 0.000002 0.397888 0.460062 0.000000 0.000000 11 C 0.545274 -0.040752 -0.000035 0.000000 5.194373 0.399774 12 H -0.054735 0.002314 -0.000002 0.000000 0.399774 0.468199 13 H -0.051330 -0.002133 0.000001 0.000000 0.396084 -0.021613 14 C -0.000035 0.000000 0.545274 -0.040752 0.000000 0.000000 15 H -0.000002 0.000000 -0.054735 0.002314 0.000000 0.000000 16 H 0.000001 0.000000 -0.051330 -0.002133 0.000000 0.000000 13 14 15 16 1 C -0.000068 -0.079776 -0.001870 0.002631 2 H 0.000000 0.000965 0.000058 -0.000062 3 H -0.000009 0.001737 0.002200 0.000057 4 C 0.002631 0.000822 0.000055 -0.000068 5 H 0.000057 0.000842 0.000054 -0.000009 6 H -0.000062 0.000193 0.000004 0.000000 7 C -0.051330 -0.000035 -0.000002 0.000001 8 H -0.002133 0.000000 0.000000 0.000000 9 C 0.000001 0.545274 -0.054735 -0.051330 10 H 0.000000 -0.040752 0.002314 -0.002133 11 C 0.396084 0.000000 0.000000 0.000000 12 H -0.021613 0.000000 0.000000 0.000000 13 H 0.466466 0.000000 0.000000 0.000000 14 C 0.000000 5.194373 0.399774 0.396084 15 H 0.000000 0.399774 0.468199 -0.021613 16 H 0.000000 0.396084 -0.021613 0.466466 Mulliken atomic charges: 1 1 C -0.452667 2 H 0.218346 3 H 0.225727 4 C -0.452667 5 H 0.225727 6 H 0.218346 7 C -0.207070 8 H 0.219624 9 C -0.207070 10 H 0.219624 11 C -0.419501 12 H 0.205564 13 H 0.209976 14 C -0.419501 15 H 0.205564 16 H 0.209976 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008593 2 H 0.000000 3 H 0.000000 4 C -0.008593 5 H 0.000000 6 H 0.000000 7 C 0.012555 8 H 0.000000 9 C 0.012555 10 H 0.000000 11 C -0.003961 12 H 0.000000 13 H 0.000000 14 C -0.003961 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 894.9560 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2022 Tot= 0.2022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0013 YY= -39.8964 ZZ= -37.1308 XY= -2.0152 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9918 YY= -0.8869 ZZ= 1.8787 XY= -2.0152 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0824 XYY= 0.0000 XXY= 0.0000 XXZ= -2.3107 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.3913 XYZ= 3.7342 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.9265 YYYY= -989.6496 ZZZZ= -120.6124 XXXY= 82.5099 XXXZ= 0.0000 YYYX= 33.8624 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -182.0418 XXZZ= -39.1442 YYZZ= -179.7501 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 28.4255 N-N= 2.132983386617D+02 E-N=-9.647776123302D+02 KE= 2.312831828834D+02 Symmetry A KE= 1.169401348596D+02 Symmetry B KE= 1.143430480238D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 H,4,B5,1,A4,2,D3,0 C,4,B6,1,A5,2,D4,0 H,7,B7,4,A6,1,D5,0 C,1,B8,4,A7,7,D6,0 H,9,B9,1,A8,4,D7,0 C,7,B10,4,A9,1,D8,0 H,11,B11,7,A10,4,D9,0 H,11,B12,7,A11,4,D10,0 C,9,B13,1,A12,4,D11,0 H,14,B14,9,A13,1,D12,0 H,14,B15,9,A14,1,D13,0 Variables: B1=1.08688243 B2=1.08363166 B3=1.55230846 B4=1.08363166 B5=1.08688243 B6=1.50887877 B7=1.07703261 B8=1.50887877 B9=1.07703261 B10=1.31607921 B11=1.07458664 B12=1.07338454 B13=1.31607921 B14=1.07458664 B15=1.07338454 A1=107.68301256 A2=108.76952825 A3=108.99976463 A4=108.76952825 A5=111.37353463 A6=115.53910493 A7=111.37353463 A8=115.53910493 A9=124.7545747 A10=121.80759037 A11=121.86177705 A12=124.7545747 A13=121.80759037 A14=121.86177705 D1=-117.98536887 D2=177.90853917 D3=-64.94228087 D4=55.96655799 D5=-63.8345626 D6=176.87539686 D7=-63.8345626 D8=115.13857295 D9=1.03345842 D10=-179.14676912 D11=115.13857295 D12=1.03345842 D13=-179.14676912 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|24-Feb-2009|0||# opt hf/3-21g geom=connectivity||Hexadiene_Anti1||0,1|C,-0.0160286791,0.0386600637, 0.1260501393|H,0.0111628716,0.1317377639,1.2085983301|H,1.0030701292,0 .1071026481,-0.235903998|C,-0.83946128,1.2187446709,-0.4562046366|H,-0 .8379072495,1.1503020866,-1.5376715865|H,-1.8691613525,1.1256669707,-0 .1209916796|C,-0.2814403954,2.5493109938,-0.0147059409|H,-0.3217342725 ,2.7413846625,1.0442951726|C,-0.6182846028,-1.2919062592,-0.2528907642 |H,-1.6032891353,-1.4839799279,0.1380990386|C,0.2493888267,3.444698852 7,-0.8200415275|H,0.307557304,3.2879612337,-1.8815433857|H,0.645342012 8,4.3725663735,-0.4533846018|C,-0.0359500043,-2.187294118,-1.021806549 8|H,0.9454540528,-2.030556499,-1.4304822689|H,-0.5136218644,-3.1151616 389,-1.2728958186||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6926024| RMSD=8.020e-009|RMSF=1.929e-005|Thermal=0.|Dipole=-0.0459358,0.,0.0649 63|PG=C02 [X(C6H10)]||@ SIC AS THE CAWSE OF EWERY THING IS, SIC WILBE THE EFFECT. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 1 minutes 33.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 24 17:26:05 2009.