Entering Link 1 = C:\G03W\l1.exe PID= 4832. 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 10-Feb-2011 ****************************************** %chk=react_gauchelowest.chk %mem=500MB %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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 C 6 B8 4 A7 1 D6 0 H 9 B9 6 A8 4 D7 0 H 9 B10 6 A9 4 D8 0 C 9 B11 6 A10 4 D9 0 H 12 B12 9 A11 6 D10 0 C 12 B13 9 A12 6 D11 0 H 14 B14 12 A13 9 D12 0 H 14 B15 12 A14 9 D13 0 Variables: B1 1.07 B2 1.07 B3 1.3552 B4 1.07 B5 1.54 B6 1.07 B7 1.07 B8 1.54 B9 1.07 B10 1.07 B11 1.54 B12 1.07 B13 1.3552 B14 1.07 B15 1.07 A1 120. A2 120. A3 120. A4 120. A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 120. A12 120. A13 120. A14 120. D1 -180. D2 -180. D3 0. D4 -30. D5 90. D6 -150. D7 -180. D8 60. D9 -60. D10 30. 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) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 90.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -90.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 180.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 180.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 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 0.926647 0.000000 -0.535000 4 6 0 -1.173638 0.000000 -0.677600 5 1 0 -2.100285 0.000000 -0.142600 6 6 0 -1.173638 0.000000 -2.217600 7 1 0 -0.299986 0.504403 -2.574267 8 1 0 -1.173638 -1.008806 -2.574267 9 6 0 -2.431042 0.725963 -2.730933 10 1 0 -2.431042 0.725963 -3.800933 11 1 0 -2.431042 1.734769 -2.374267 12 6 0 -3.688447 0.000000 -2.217600 13 1 0 -3.661949 -0.519701 -1.282662 14 6 0 -4.828524 0.019376 -2.950004 15 1 0 -4.855022 0.539078 -3.884942 16 1 0 -5.702175 -0.485027 -2.593338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 H 2.640315 3.691218 2.432624 2.148263 3.067328 8 H 3.003658 3.959267 3.096368 2.148263 2.790944 9 C 3.727598 4.569911 4.077159 2.514809 2.708485 10 H 4.569911 5.492083 4.739981 3.444314 3.744306 11 H 3.815302 4.558768 4.203142 2.732978 2.845902 12 C 4.303765 4.940947 4.912254 2.948875 2.613022 13 H 3.914739 4.383490 4.678066 2.613022 2.002156 14 C 5.658405 6.282950 6.241363 4.303765 3.914739 15 H 6.241363 6.957966 6.703761 4.912254 4.678066 16 H 6.282950 6.794858 6.957966 4.940947 4.383490 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 3.444314 2.732978 1.540000 2.148263 13 H 2.708485 3.744306 2.845902 2.272510 3.067328 14 C 3.727598 4.569911 3.815302 2.509019 2.640315 15 H 4.077159 4.739981 4.203142 2.691159 2.432624 16 H 4.569911 5.492083 4.558768 3.490808 3.691218 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096368 2.105120 3.052261 1.070000 0.000000 16 H 3.959267 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group 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 -0.003467 2.829200 -0.415471 2 1 0 0.261262 3.387369 -1.289122 3 1 0 -0.273670 3.340690 0.484679 4 6 0 0.003467 1.474434 -0.449031 5 1 0 0.273670 0.962944 -1.349181 6 6 0 -0.377545 0.671089 0.808373 7 1 0 -0.112816 1.229257 1.682025 8 1 0 -1.431643 0.487303 0.808373 9 6 0 0.377545 -0.671089 0.808373 10 1 0 0.112816 -1.229257 1.682025 11 1 0 1.431643 -0.487303 0.808373 12 6 0 -0.003467 -1.474434 -0.449031 13 1 0 -0.273670 -0.962944 -1.349181 14 6 0 0.003467 -2.829200 -0.415471 15 1 0 0.273670 -3.340690 0.484679 16 1 0 -0.261262 -3.387369 -1.289122 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7514170 1.6088562 1.4629124 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 215.1012858365 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) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (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) = -231.677645829 A.U. after 11 cycles Convg = 0.5766D-08 -V/T = 2.0023 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (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 -- -11.17766 -11.17765 -11.16592 -11.16579 -11.16039 Alpha occ. eigenvalues -- -11.16035 -1.09643 -1.03912 -0.97268 -0.85556 Alpha occ. eigenvalues -- -0.78447 -0.74391 -0.64287 -0.64096 -0.61024 Alpha occ. eigenvalues -- -0.58414 -0.54738 -0.53725 -0.51468 -0.46777 Alpha occ. eigenvalues -- -0.46632 -0.35558 -0.35083 Alpha virt. eigenvalues -- 0.17069 0.18448 0.28077 0.30231 0.30297 Alpha virt. eigenvalues -- 0.31588 0.33513 0.34547 0.36144 0.38150 Alpha virt. eigenvalues -- 0.38886 0.41692 0.45241 0.47947 0.54295 Alpha virt. eigenvalues -- 0.54850 0.58783 0.85003 0.93844 0.94411 Alpha virt. eigenvalues -- 0.97243 0.99883 1.00939 1.02346 1.03454 Alpha virt. eigenvalues -- 1.06433 1.09912 1.10324 1.11327 1.12036 Alpha virt. eigenvalues -- 1.19456 1.20283 1.28498 1.32228 1.34594 Alpha virt. eigenvalues -- 1.36502 1.37861 1.38666 1.44028 1.44030 Alpha virt. eigenvalues -- 1.44629 1.52826 1.62722 1.63643 1.66941 Alpha virt. eigenvalues -- 1.75466 1.76918 2.01756 2.05089 2.24759 Alpha virt. eigenvalues -- 2.52875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.206050 0.394706 0.400285 0.541371 -0.038142 -0.082277 2 H 0.394706 0.464413 -0.018839 -0.051928 -0.001078 0.002596 3 H 0.400285 -0.018839 0.462818 -0.054292 0.001924 -0.001381 4 C 0.541371 -0.051928 -0.054292 5.310822 0.397435 0.271423 5 H -0.038142 -0.001078 0.001924 0.397435 0.441025 -0.031168 6 C -0.082277 0.002596 -0.001381 0.271423 -0.031168 5.447862 7 H -0.000418 0.000067 0.001521 -0.045519 0.001492 0.394714 8 H -0.001212 -0.000061 0.000271 -0.047962 0.001158 0.382174 9 C 0.002651 -0.000076 0.000017 -0.089054 -0.003955 0.246963 10 H -0.000049 0.000000 0.000000 0.003850 0.000028 -0.039094 11 H 0.000196 -0.000003 0.000008 -0.000425 0.000596 -0.046047 12 C 0.000171 0.000002 -0.000003 -0.005609 0.000052 -0.089054 13 H 0.000108 -0.000003 0.000000 0.000052 0.002286 -0.003955 14 C -0.000001 0.000000 0.000000 0.000171 0.000108 0.002651 15 H 0.000000 0.000000 0.000000 -0.000003 0.000000 0.000017 16 H 0.000000 0.000000 0.000000 0.000002 -0.000003 -0.000076 7 8 9 10 11 12 1 C -0.000418 -0.001212 0.002651 -0.000049 0.000196 0.000171 2 H 0.000067 -0.000061 -0.000076 0.000000 -0.000003 0.000002 3 H 0.001521 0.000271 0.000017 0.000000 0.000008 -0.000003 4 C -0.045519 -0.047962 -0.089054 0.003850 -0.000425 -0.005609 5 H 0.001492 0.001158 -0.003955 0.000028 0.000596 0.000052 6 C 0.394714 0.382174 0.246963 -0.039094 -0.046047 -0.089054 7 H 0.480653 -0.021360 -0.039094 -0.001680 -0.001184 0.003850 8 H -0.021360 0.494434 -0.046047 -0.001184 0.003395 -0.000425 9 C -0.039094 -0.046047 5.447862 0.394714 0.382174 0.271423 10 H -0.001680 -0.001184 0.394714 0.480653 -0.021360 -0.045519 11 H -0.001184 0.003395 0.382174 -0.021360 0.494434 -0.047962 12 C 0.003850 -0.000425 0.271423 -0.045519 -0.047962 5.310822 13 H 0.000028 0.000596 -0.031168 0.001492 0.001158 0.397435 14 C -0.000049 0.000196 -0.082277 -0.000418 -0.001212 0.541371 15 H 0.000000 0.000008 -0.001381 0.001521 0.000271 -0.054292 16 H 0.000000 -0.000003 0.002596 0.000067 -0.000061 -0.051928 13 14 15 16 1 C 0.000108 -0.000001 0.000000 0.000000 2 H -0.000003 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000052 0.000171 -0.000003 0.000002 5 H 0.002286 0.000108 0.000000 -0.000003 6 C -0.003955 0.002651 0.000017 -0.000076 7 H 0.000028 -0.000049 0.000000 0.000000 8 H 0.000596 0.000196 0.000008 -0.000003 9 C -0.031168 -0.082277 -0.001381 0.002596 10 H 0.001492 -0.000418 0.001521 0.000067 11 H 0.001158 -0.001212 0.000271 -0.000061 12 C 0.397435 0.541371 -0.054292 -0.051928 13 H 0.441025 -0.038142 0.001924 -0.001078 14 C -0.038142 5.206050 0.400285 0.394706 15 H 0.001924 0.400285 0.462818 -0.018839 16 H -0.001078 0.394706 -0.018839 0.464413 Mulliken atomic charges: 1 1 C -0.423438 2 H 0.210204 3 H 0.207670 4 C -0.230333 5 H 0.228242 6 C -0.455347 7 H 0.226979 8 H 0.236024 9 C -0.455347 10 H 0.226979 11 H 0.236024 12 C -0.230333 13 H 0.228242 14 C -0.423438 15 H 0.207670 16 H 0.210204 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.005565 2 H 0.000000 3 H 0.000000 4 C -0.002091 5 H 0.000000 6 C 0.007656 7 H 0.000000 8 H 0.000000 9 C 0.007656 10 H 0.000000 11 H 0.000000 12 C -0.002091 13 H 0.000000 14 C -0.005565 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 841.1664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2567 Tot= 0.2567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0470 YY= -38.5644 ZZ= -36.5016 XY= 0.0128 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0093 YY= 0.4733 ZZ= 2.5360 XY= 0.0128 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0135 XYY= 0.0000 XXY= 0.0000 XXZ= 2.0278 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.2088 XYZ= -3.8698 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -69.5747 YYYY= -885.9900 ZZZZ= -156.0354 XXXY= 10.2014 XXXZ= 0.0000 YYYX= 11.0612 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -188.7150 XXZZ= -41.0107 YYZZ= -166.9627 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 8.2149 N-N= 2.151012858365D+02 E-N=-9.682573668503D+02 KE= 2.311354236896D+02 Symmetry A KE= 1.165648367014D+02 Symmetry B KE= 1.145705869882D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.050704234 0.000612045 -0.020063458 2 1 0.005316294 -0.000264287 0.002146808 3 1 0.004266036 0.000375672 0.003163388 4 6 0.061526288 -0.000300900 0.008860056 5 1 -0.000039201 0.000054497 -0.000676403 6 6 -0.016885615 0.009861794 0.022279490 7 1 0.009618692 0.001556764 -0.002086785 8 1 0.000033204 -0.009816734 -0.004846764 9 6 -0.006901466 -0.023595271 0.016564649 10 1 -0.002656094 0.002463094 -0.009283090 11 1 0.001106917 0.010474983 0.002984954 12 6 -0.038084211 0.013835189 -0.047140806 13 1 0.000587614 0.000262129 -0.000219150 14 6 0.041910544 -0.005689084 0.034423493 15 1 -0.004607466 -0.000572797 -0.002605834 16 1 -0.004487302 0.000742906 -0.003500547 ------------------------------------------------------------------- Cartesian Forces: Max 0.061526288 RMS 0.018254651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042989245 RMS 0.009867329 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=-2.10546383D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.765 Iteration 1 RMS(Cart)= 0.11700866 RMS(Int)= 0.00267609 Iteration 2 RMS(Cart)= 0.00493789 RMS(Int)= 0.00041373 Iteration 3 RMS(Cart)= 0.00000565 RMS(Int)= 0.00041373 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00215 0.00000 0.00417 0.00417 2.02618 R2 2.02201 0.00211 0.00000 0.00411 0.00411 2.02612 R3 2.56096 -0.04299 0.00000 -0.05868 -0.05868 2.50228 R4 2.02201 -0.00030 0.00000 -0.00059 -0.00059 2.02142 R5 2.91018 -0.00657 0.00000 -0.01641 -0.01641 2.89377 R6 2.02201 0.00928 0.00000 0.01805 0.01805 2.04006 R7 2.02201 0.01087 0.00000 0.02114 0.02114 2.04314 R8 2.91018 0.01267 0.00000 0.03164 0.03164 2.94181 R9 2.02201 0.00928 0.00000 0.01805 0.01805 2.04006 R10 2.02201 0.01087 0.00000 0.02114 0.02114 2.04314 R11 2.91018 -0.00657 0.00000 -0.01641 -0.01641 2.89377 R12 2.02201 -0.00030 0.00000 -0.00059 -0.00059 2.02142 R13 2.56096 -0.04299 0.00000 -0.05868 -0.05868 2.50228 R14 2.02201 0.00211 0.00000 0.00411 0.00411 2.02612 R15 2.02201 0.00215 0.00000 0.00417 0.00417 2.02618 A1 2.09440 -0.00687 0.00000 -0.02901 -0.02901 2.06538 A2 2.09440 0.00388 0.00000 0.01640 0.01640 2.11079 A3 2.09440 0.00299 0.00000 0.01261 0.01261 2.10700 A4 2.09440 -0.00594 0.00000 -0.01820 -0.01820 2.07619 A5 2.09440 0.01310 0.00000 0.04156 0.04156 2.13596 A6 2.09440 -0.00716 0.00000 -0.02337 -0.02337 2.07102 A7 1.91063 -0.01074 0.00000 -0.04804 -0.04792 1.86271 A8 1.91063 -0.00314 0.00000 0.00940 0.00845 1.91908 A9 1.91063 0.02235 0.00000 0.07799 0.07760 1.98823 A10 1.91063 0.00192 0.00000 -0.01715 -0.01753 1.89311 A11 1.91063 -0.00345 0.00000 -0.00932 -0.00854 1.90209 A12 1.91063 -0.00695 0.00000 -0.01289 -0.01422 1.89641 A13 1.91063 -0.00345 0.00000 -0.00932 -0.00854 1.90209 A14 1.91063 -0.00695 0.00000 -0.01289 -0.01422 1.89641 A15 1.91063 0.02235 0.00000 0.07799 0.07760 1.98823 A16 1.91063 0.00192 0.00000 -0.01715 -0.01753 1.89311 A17 1.91063 -0.01074 0.00000 -0.04804 -0.04792 1.86271 A18 1.91063 -0.00314 0.00000 0.00940 0.00845 1.91908 A19 2.09440 -0.00716 0.00000 -0.02337 -0.02337 2.07102 A20 2.09440 0.01310 0.00000 0.04156 0.04156 2.13596 A21 2.09440 -0.00594 0.00000 -0.01820 -0.01820 2.07619 A22 2.09440 0.00299 0.00000 0.01261 0.01261 2.10700 A23 2.09440 0.00388 0.00000 0.01640 0.01640 2.11079 A24 2.09440 -0.00687 0.00000 -0.02901 -0.02901 2.06538 D1 0.00000 0.00036 0.00000 0.00655 0.00655 0.00655 D2 3.14159 0.00011 0.00000 0.00085 0.00084 -3.14075 D3 3.14159 0.00045 0.00000 0.00811 0.00811 -3.13348 D4 0.00000 0.00021 0.00000 0.00241 0.00240 0.00240 D5 -0.52360 0.00349 0.00000 0.03184 0.03133 -0.49227 D6 1.57080 -0.00265 0.00000 -0.01282 -0.01317 1.55763 D7 -2.61799 0.00061 0.00000 0.02491 0.02576 -2.59224 D8 2.61799 0.00324 0.00000 0.02614 0.02563 2.64363 D9 -1.57080 -0.00289 0.00000 -0.01852 -0.01886 -1.58966 D10 0.52360 0.00036 0.00000 0.01921 0.02006 0.54366 D11 3.14159 -0.00523 0.00000 -0.09474 -0.09475 3.04684 D12 1.04720 -0.00121 0.00000 -0.06014 -0.06009 0.98710 D13 -1.04720 -0.00680 0.00000 -0.11152 -0.11144 -1.15864 D14 1.04720 -0.00365 0.00000 -0.07797 -0.07807 0.96913 D15 -1.04720 0.00037 0.00000 -0.04336 -0.04341 -1.09060 D16 3.14159 -0.00523 0.00000 -0.09474 -0.09475 3.04684 D17 -1.04720 0.00037 0.00000 -0.04336 -0.04341 -1.09060 D18 3.14159 0.00438 0.00000 -0.00876 -0.00875 3.13285 D19 1.04720 -0.00121 0.00000 -0.06014 -0.06009 0.98710 D20 0.52360 0.00036 0.00000 0.01921 0.02006 0.54366 D21 -2.61799 0.00061 0.00000 0.02491 0.02576 -2.59224 D22 2.61799 0.00324 0.00000 0.02614 0.02563 2.64363 D23 -0.52360 0.00349 0.00000 0.03184 0.03133 -0.49227 D24 -1.57080 -0.00289 0.00000 -0.01852 -0.01886 -1.58966 D25 1.57080 -0.00265 0.00000 -0.01282 -0.01317 1.55763 D26 0.00000 0.00021 0.00000 0.00241 0.00240 0.00240 D27 3.14159 0.00011 0.00000 0.00085 0.00084 -3.14075 D28 -3.14159 0.00045 0.00000 0.00811 0.00811 -3.13348 D29 0.00000 0.00036 0.00000 0.00655 0.00655 0.00655 Item Value Threshold Converged? Maximum Force 0.042989 0.000450 NO RMS Force 0.009867 0.000300 NO Maximum Displacement 0.331630 0.001800 NO RMS Displacement 0.113994 0.001200 NO Predicted change in Energy=-1.090261D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106719 0.024090 -0.008765 2 1 0 0.175491 0.036259 1.061167 3 1 0 1.015673 0.034385 -0.577318 4 6 0 -1.070195 -0.001250 -0.615068 5 1 0 -1.959256 -0.003381 -0.020261 6 6 0 -1.206806 -0.020312 -2.140160 7 1 0 -0.334882 0.477826 -2.536441 8 1 0 -1.210324 -1.040701 -2.497590 9 6 0 -2.483551 0.696809 -2.668463 10 1 0 -2.452152 0.720206 -3.747304 11 1 0 -2.484513 1.714612 -2.303718 12 6 0 -3.791587 0.001425 -2.280627 13 1 0 -3.833329 -0.533843 -1.355438 14 6 0 -4.867773 0.034240 -3.051418 15 1 0 -4.855057 0.556072 -3.987947 16 1 0 -5.772242 -0.460419 -2.756663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072209 0.000000 3 H 1.072174 1.841343 0.000000 4 C 1.324149 2.088757 2.086514 0.000000 5 H 2.066190 2.393367 3.026871 1.069687 0.000000 6 C 2.504030 3.487470 2.717514 1.531318 2.249542 7 H 2.605769 3.660361 2.420496 2.112315 3.033367 8 H 3.010421 3.968007 3.130226 2.154990 2.788206 9 C 3.773068 4.627847 4.129923 2.588686 2.788929 10 H 4.583566 5.522109 4.748155 3.498744 3.828495 11 H 3.852163 4.605968 4.249109 2.792135 2.905439 12 C 4.512058 5.187149 5.100206 3.190622 2.909762 13 H 4.201047 4.715468 4.943802 2.909762 2.361406 14 C 5.831245 6.507525 6.382485 4.512058 4.201047 15 H 6.382485 7.146340 6.809553 5.100206 4.943802 16 H 6.507525 7.085058 7.146340 5.187149 4.715468 6 7 8 9 10 6 C 0.000000 7 H 1.079552 0.000000 8 H 1.081185 1.753234 0.000000 9 C 1.556741 2.163831 2.160844 0.000000 10 H 2.163831 2.451075 2.490927 1.079552 0.000000 11 H 2.160844 2.490927 3.041857 1.081185 1.753234 12 C 2.588686 3.498744 2.792135 1.531318 2.112315 13 H 2.788929 3.828495 2.905439 2.249542 3.033367 14 C 3.773068 4.583566 3.852163 2.504030 2.605769 15 H 4.129923 4.748155 4.249109 2.717514 2.420496 16 H 4.627847 5.522109 4.605968 3.487470 3.660361 11 12 13 14 15 11 H 0.000000 12 C 2.154990 0.000000 13 H 2.788206 1.069687 0.000000 14 C 3.010421 1.324149 2.066190 0.000000 15 H 3.130226 2.086514 3.026871 1.072174 0.000000 16 H 3.968007 2.088757 2.393367 1.072209 1.841343 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 -0.000971 2.915622 -0.344109 2 1 0 0.264628 3.532631 -1.179805 3 1 0 -0.267403 3.394260 0.577562 4 6 0 0.000971 1.595311 -0.444836 5 1 0 0.278729 1.147332 -1.375640 6 6 0 -0.373491 0.682910 0.726588 7 1 0 -0.124769 1.219170 1.629912 8 1 0 -1.438182 0.494829 0.722109 9 6 0 0.373491 -0.682910 0.726588 10 1 0 0.124769 -1.219170 1.629912 11 1 0 1.438182 -0.494829 0.722109 12 6 0 -0.000971 -1.595311 -0.444836 13 1 0 -0.278729 -1.147332 -1.375640 14 6 0 0.000971 -2.915622 -0.344109 15 1 0 0.267403 -3.394260 0.577562 16 1 0 -0.264628 -3.532631 -1.179805 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0953527 1.4916586 1.3848801 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 213.4388387284 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 (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (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) = -231.685920640 A.U. after 11 cycles Convg = 0.2499D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014160255 0.000397876 -0.004709853 2 1 0.003063398 -0.000351106 0.000306909 3 1 0.003250908 0.000362259 0.002190986 4 6 0.012790527 0.000980894 -0.004612053 5 1 -0.004939041 -0.001142988 -0.000209548 6 6 -0.008066139 0.003832975 0.009043282 7 1 0.001881903 -0.000492038 -0.005076558 8 1 0.000063540 -0.003119834 -0.000512442 9 6 -0.002244254 -0.009785684 0.007793520 10 1 0.003062001 0.003346403 -0.002996804 11 1 -0.000513981 0.002859772 0.001248009 12 6 -0.002346378 0.005049038 -0.012443170 13 1 0.002310663 -0.000374506 0.004501670 14 6 0.011040563 -0.002199031 0.009804288 15 1 -0.003309812 -0.000396267 -0.002094798 16 1 -0.001883645 0.001032237 -0.002233438 ------------------------------------------------------------------- Cartesian Forces: Max 0.014160255 RMS 0.005246512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007978523 RMS 0.003074008 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= 7.59D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00235 0.00237 0.00266 0.01218 0.01220 Eigenvalues --- 0.02679 0.02681 0.02681 0.02682 0.03856 Eigenvalues --- 0.04098 0.05301 0.05385 0.09385 0.09487 Eigenvalues --- 0.12880 0.13226 0.14797 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16077 0.20594 0.22000 Eigenvalues --- 0.22041 0.25968 0.27932 0.28519 0.32371 Eigenvalues --- 0.36254 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38295 Eigenvalues --- 0.53930 0.540121000.000001000.000001000.00000 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=-4.09330581D-03. Quartic linear search produced a step of 0.10430. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.989 Iteration 1 RMS(Cart)= 0.06406261 RMS(Int)= 0.00188897 Iteration 2 RMS(Cart)= 0.00223633 RMS(Int)= 0.00007481 Iteration 3 RMS(Cart)= 0.00000273 RMS(Int)= 0.00007477 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02618 0.00050 0.00044 0.00164 0.00207 2.02825 R2 2.02612 0.00160 0.00043 0.00478 0.00521 2.03132 R3 2.50228 -0.00798 -0.00612 -0.01873 -0.02485 2.47743 R4 2.02142 0.00399 -0.00006 0.01139 0.01133 2.03275 R5 2.89377 -0.00700 -0.00171 -0.02690 -0.02861 2.86516 R6 2.04006 0.00316 0.00188 0.00994 0.01182 2.05188 R7 2.04314 0.00311 0.00220 0.00997 0.01217 2.05532 R8 2.94181 -0.00645 0.00330 -0.02241 -0.01911 2.92270 R9 2.04006 0.00316 0.00188 0.00994 0.01182 2.05188 R10 2.04314 0.00311 0.00220 0.00997 0.01217 2.05532 R11 2.89377 -0.00700 -0.00171 -0.02690 -0.02861 2.86516 R12 2.02142 0.00399 -0.00006 0.01139 0.01133 2.03275 R13 2.50228 -0.00798 -0.00612 -0.01873 -0.02485 2.47743 R14 2.02612 0.00160 0.00043 0.00478 0.00521 2.03132 R15 2.02618 0.00050 0.00044 0.00164 0.00207 2.02825 A1 2.06538 -0.00447 -0.00303 -0.03083 -0.03386 2.03153 A2 2.11079 0.00167 0.00171 0.01182 0.01353 2.12433 A3 2.10700 0.00280 0.00132 0.01901 0.02033 2.12733 A4 2.07619 0.00025 -0.00190 0.00551 0.00357 2.07976 A5 2.13596 0.00545 0.00433 0.02831 0.03260 2.16855 A6 2.07102 -0.00569 -0.00244 -0.03373 -0.03621 2.03481 A7 1.86271 0.00421 -0.00500 0.03781 0.03285 1.89556 A8 1.91908 0.00049 0.00088 -0.00503 -0.00428 1.91480 A9 1.98823 -0.00473 0.00809 -0.01714 -0.00910 1.97913 A10 1.89311 -0.00141 -0.00183 -0.01300 -0.01489 1.87821 A11 1.90209 -0.00057 -0.00089 -0.00464 -0.00547 1.89662 A12 1.89641 0.00207 -0.00148 0.00214 0.00046 1.89687 A13 1.90209 -0.00057 -0.00089 -0.00464 -0.00547 1.89662 A14 1.89641 0.00207 -0.00148 0.00214 0.00046 1.89687 A15 1.98823 -0.00473 0.00809 -0.01714 -0.00910 1.97913 A16 1.89311 -0.00141 -0.00183 -0.01300 -0.01489 1.87821 A17 1.86271 0.00421 -0.00500 0.03781 0.03285 1.89556 A18 1.91908 0.00049 0.00088 -0.00503 -0.00428 1.91480 A19 2.07102 -0.00569 -0.00244 -0.03373 -0.03621 2.03481 A20 2.13596 0.00545 0.00433 0.02831 0.03260 2.16855 A21 2.07619 0.00025 -0.00190 0.00551 0.00357 2.07976 A22 2.10700 0.00280 0.00132 0.01901 0.02033 2.12733 A23 2.11079 0.00167 0.00171 0.01182 0.01353 2.12433 A24 2.06538 -0.00447 -0.00303 -0.03083 -0.03386 2.03153 D1 0.00655 0.00022 0.00068 0.00335 0.00392 0.01048 D2 -3.14075 0.00049 0.00009 0.02177 0.02197 -3.11878 D3 -3.13348 0.00011 0.00085 -0.00026 0.00048 -3.13301 D4 0.00240 0.00039 0.00025 0.01816 0.01852 0.02092 D5 -0.49227 -0.00008 0.00327 0.09542 0.09872 -0.39355 D6 1.55763 0.00087 -0.00137 0.09871 0.09736 1.65499 D7 -2.59224 0.00059 0.00269 0.08557 0.08843 -2.50381 D8 2.64363 0.00021 0.00267 0.11391 0.11646 2.76009 D9 -1.58966 0.00117 -0.00197 0.11720 0.11510 -1.47456 D10 0.54366 0.00088 0.00209 0.10405 0.10617 0.64983 D11 3.04684 -0.00024 -0.00988 -0.06106 -0.07093 2.97591 D12 0.98710 0.00060 -0.00627 -0.04407 -0.05035 0.93675 D13 -1.15864 0.00168 -0.01162 -0.02734 -0.03898 -1.19762 D14 0.96913 -0.00216 -0.00814 -0.09477 -0.10289 0.86624 D15 -1.09060 -0.00132 -0.00453 -0.07778 -0.08230 -1.17291 D16 3.04684 -0.00024 -0.00988 -0.06106 -0.07093 2.97591 D17 -1.09060 -0.00132 -0.00453 -0.07778 -0.08230 -1.17291 D18 3.13285 -0.00049 -0.00091 -0.06080 -0.06172 3.07113 D19 0.98710 0.00060 -0.00627 -0.04407 -0.05035 0.93675 D20 0.54366 0.00088 0.00209 0.10405 0.10617 0.64983 D21 -2.59224 0.00059 0.00269 0.08557 0.08843 -2.50381 D22 2.64363 0.00021 0.00267 0.11391 0.11646 2.76009 D23 -0.49227 -0.00008 0.00327 0.09542 0.09872 -0.39355 D24 -1.58966 0.00117 -0.00197 0.11720 0.11510 -1.47456 D25 1.55763 0.00087 -0.00137 0.09871 0.09736 1.65499 D26 0.00240 0.00039 0.00025 0.01816 0.01852 0.02092 D27 -3.14075 0.00049 0.00009 0.02177 0.02197 -3.11878 D28 -3.13348 0.00011 0.00085 -0.00026 0.00048 -3.13301 D29 0.00655 0.00022 0.00068 0.00335 0.00392 0.01048 Item Value Threshold Converged? Maximum Force 0.007979 0.000450 NO RMS Force 0.003074 0.000300 NO Maximum Displacement 0.184920 0.001800 NO RMS Displacement 0.064339 0.001200 NO Predicted change in Energy=-2.307197D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083426 0.047021 -0.020425 2 1 0 0.147759 0.033518 1.050865 3 1 0 1.013194 0.125850 -0.554081 4 6 0 -1.067835 -0.030638 -0.642747 5 1 0 -1.972421 -0.100155 -0.064833 6 6 0 -1.223305 -0.045284 -2.150862 7 1 0 -0.341469 0.406978 -2.594482 8 1 0 -1.279314 -1.072498 -2.503885 9 6 0 -2.473772 0.717901 -2.646787 10 1 0 -2.421919 0.804705 -3.727875 11 1 0 -2.454057 1.724161 -2.234496 12 6 0 -3.778650 0.039645 -2.277927 13 1 0 -3.818290 -0.435988 -1.313927 14 6 0 -4.839986 0.013903 -3.047096 15 1 0 -4.846386 0.468182 -4.021294 16 1 0 -5.750756 -0.461283 -2.736161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073305 0.000000 3 H 1.074929 1.825748 0.000000 4 C 1.310998 2.085691 2.088787 0.000000 5 H 2.061586 2.399545 3.033865 1.075683 0.000000 6 C 2.500966 3.483832 2.753348 1.516179 2.217139 7 H 2.633605 3.696941 2.465235 2.128000 3.052264 8 H 3.045974 3.986986 3.239347 2.143369 2.715663 9 C 3.726542 4.584042 4.109607 2.559911 2.754461 10 H 4.538284 5.480359 4.725866 3.471218 3.799829 11 H 3.762144 4.518996 4.171358 2.744923 2.875334 12 C 4.473477 5.147581 5.093216 3.166587 2.860034 13 H 4.138820 4.641361 4.923034 2.860034 2.253942 14 C 5.779430 6.455329 6.362969 4.473477 4.138820 15 H 6.362969 7.131425 6.817142 5.093216 4.923034 16 H 6.455329 7.027011 7.131425 5.147581 4.641361 6 7 8 9 10 6 C 0.000000 7 H 1.085806 0.000000 8 H 1.087627 1.754027 0.000000 9 C 1.546628 2.155487 2.157007 0.000000 10 H 2.155487 2.402298 2.515470 1.085806 0.000000 11 H 2.157007 2.515470 3.045307 1.087627 1.754027 12 C 2.559911 3.471218 2.744923 1.516179 2.128000 13 H 2.754461 3.799829 2.875334 2.217139 3.052264 14 C 3.726542 4.538284 3.762144 2.500966 2.633605 15 H 4.109607 4.725866 4.171358 2.753348 2.465235 16 H 4.584042 5.480359 4.518996 3.483832 3.696941 11 12 13 14 15 11 H 0.000000 12 C 2.143369 0.000000 13 H 2.715663 1.075683 0.000000 14 C 3.045974 1.310998 2.061586 0.000000 15 H 3.239347 2.088787 3.033865 1.074929 0.000000 16 H 3.986986 2.085691 2.399545 1.073305 1.825748 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 0.029835 2.889561 -0.342456 2 1 0 0.273604 3.502836 -1.188892 3 1 0 -0.164004 3.404623 0.580912 4 6 0 -0.029835 1.583012 -0.432381 5 1 0 0.180212 1.112469 -1.376607 6 6 0 -0.395681 0.664418 0.717027 7 1 0 -0.202570 1.183945 1.650716 8 1 0 -1.458626 0.436904 0.680733 9 6 0 0.395681 -0.664418 0.717027 10 1 0 0.202570 -1.183945 1.650716 11 1 0 1.458626 -0.436904 0.680733 12 6 0 0.029835 -1.583012 -0.432381 13 1 0 -0.180212 -1.112469 -1.376607 14 6 0 -0.029835 -2.889561 -0.342456 15 1 0 0.164004 -3.404623 0.580912 16 1 0 -0.273604 -3.502836 -1.188892 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1074700 1.5159730 1.4099059 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 214.6307886786 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 (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (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) = -231.688318898 A.U. after 11 cycles Convg = 0.4791D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005875034 0.001222691 0.003413855 2 1 0.000401454 0.000358508 0.000066717 3 1 0.000155093 -0.000079939 0.000370261 4 6 -0.006350719 -0.000572000 -0.004460428 5 1 -0.000000834 -0.001023934 -0.000257209 6 6 0.001044205 -0.000241282 0.000378147 7 1 -0.000272536 -0.001742595 -0.000322607 8 1 -0.000403405 0.000603562 0.000564300 9 6 -0.000900511 0.000324245 -0.000612799 10 1 -0.000103368 0.001525566 0.000936456 11 1 -0.000084813 -0.000885435 0.000232957 12 6 0.006652162 0.000746038 0.003968174 13 1 -0.000085157 0.000974287 0.000397632 14 6 -0.005371957 -0.000932240 -0.004235376 15 1 -0.000402940 -0.000063156 0.000034471 16 1 -0.000151708 -0.000214318 -0.000474549 ------------------------------------------------------------------- Cartesian Forces: Max 0.006652162 RMS 0.002190395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007564823 RMS 0.001391036 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= 1.04D+00 RLast= 4.38D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00183 0.00237 0.00258 0.01243 0.01262 Eigenvalues --- 0.02680 0.02681 0.02681 0.02711 0.03882 Eigenvalues --- 0.04128 0.05313 0.05325 0.09301 0.09493 Eigenvalues --- 0.12842 0.13354 0.14548 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16111 0.20413 0.21998 Eigenvalues --- 0.22000 0.25940 0.27728 0.28519 0.33802 Eigenvalues --- 0.37072 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37281 0.38900 Eigenvalues --- 0.53930 0.626181000.000001000.000001000.00000 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=-1.80780686D-03. Quartic linear search produced a step of 0.22438. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.999 Iteration 1 RMS(Cart)= 0.11022556 RMS(Int)= 0.00381587 Iteration 2 RMS(Cart)= 0.00608385 RMS(Int)= 0.00001390 Iteration 3 RMS(Cart)= 0.00001191 RMS(Int)= 0.00001084 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02825 0.00009 0.00046 0.00013 0.00059 2.02885 R2 2.03132 -0.00006 0.00117 -0.00025 0.00092 2.03224 R3 2.47743 0.00756 -0.00558 0.01705 0.01148 2.48890 R4 2.03275 -0.00007 0.00254 -0.00006 0.00248 2.03523 R5 2.86516 -0.00085 -0.00642 -0.00299 -0.00941 2.85575 R6 2.05188 -0.00082 0.00265 -0.00287 -0.00022 2.05166 R7 2.05532 -0.00073 0.00273 -0.00273 0.00000 2.05532 R8 2.92270 0.00101 -0.00429 0.00258 -0.00170 2.92100 R9 2.05188 -0.00082 0.00265 -0.00287 -0.00022 2.05166 R10 2.05532 -0.00073 0.00273 -0.00273 0.00000 2.05532 R11 2.86516 -0.00085 -0.00642 -0.00299 -0.00941 2.85575 R12 2.03275 -0.00007 0.00254 -0.00006 0.00248 2.03523 R13 2.47743 0.00756 -0.00558 0.01705 0.01148 2.48890 R14 2.03132 -0.00006 0.00117 -0.00025 0.00092 2.03224 R15 2.02825 0.00009 0.00046 0.00013 0.00059 2.02885 A1 2.03153 -0.00055 -0.00760 -0.00320 -0.01081 2.02072 A2 2.12433 0.00030 0.00304 0.00171 0.00474 2.12906 A3 2.12733 0.00025 0.00456 0.00151 0.00606 2.13339 A4 2.07976 -0.00005 0.00080 0.00086 0.00164 2.08140 A5 2.16855 0.00064 0.00731 0.00219 0.00948 2.17803 A6 2.03481 -0.00058 -0.00813 -0.00290 -0.01105 2.02376 A7 1.89556 0.00043 0.00737 0.00487 0.01226 1.90782 A8 1.91480 0.00018 -0.00096 0.00010 -0.00087 1.91393 A9 1.97913 -0.00098 -0.00204 -0.00628 -0.00832 1.97081 A10 1.87821 -0.00045 -0.00334 -0.00541 -0.00876 1.86946 A11 1.89662 0.00041 -0.00123 0.00354 0.00232 1.89895 A12 1.89687 0.00044 0.00010 0.00314 0.00322 1.90010 A13 1.89662 0.00041 -0.00123 0.00354 0.00232 1.89895 A14 1.89687 0.00044 0.00010 0.00314 0.00322 1.90010 A15 1.97913 -0.00098 -0.00204 -0.00628 -0.00832 1.97081 A16 1.87821 -0.00045 -0.00334 -0.00541 -0.00876 1.86946 A17 1.89556 0.00043 0.00737 0.00487 0.01226 1.90782 A18 1.91480 0.00018 -0.00096 0.00010 -0.00087 1.91393 A19 2.03481 -0.00058 -0.00813 -0.00290 -0.01105 2.02376 A20 2.16855 0.00064 0.00731 0.00219 0.00948 2.17803 A21 2.07976 -0.00005 0.00080 0.00086 0.00164 2.08140 A22 2.12733 0.00025 0.00456 0.00151 0.00606 2.13339 A23 2.12433 0.00030 0.00304 0.00171 0.00474 2.12906 A24 2.03153 -0.00055 -0.00760 -0.00320 -0.01081 2.02072 D1 0.01048 -0.00020 0.00088 -0.00350 -0.00262 0.00785 D2 -3.11878 -0.00037 0.00493 -0.01814 -0.01320 -3.13199 D3 -3.13301 0.00001 0.00011 0.00457 0.00467 -3.12834 D4 0.02092 -0.00016 0.00416 -0.01007 -0.00591 0.01501 D5 -0.39355 0.00085 0.02215 0.16397 0.18612 -0.20743 D6 1.65499 0.00066 0.02185 0.16033 0.18217 1.83716 D7 -2.50381 0.00067 0.01984 0.16013 0.17999 -2.32382 D8 2.76009 0.00068 0.02613 0.14965 0.17577 2.93586 D9 -1.47456 0.00048 0.02583 0.14601 0.17182 -1.30273 D10 0.64983 0.00050 0.02382 0.14581 0.16964 0.81947 D11 2.97591 -0.00025 -0.01592 -0.08955 -0.10546 2.87044 D12 0.93675 -0.00018 -0.01130 -0.08679 -0.09809 0.83866 D13 -1.19762 -0.00007 -0.00875 -0.08497 -0.09372 -1.29133 D14 0.86624 -0.00044 -0.02309 -0.09414 -0.11721 0.74903 D15 -1.17291 -0.00037 -0.01847 -0.09137 -0.10984 -1.28275 D16 2.97591 -0.00025 -0.01592 -0.08955 -0.10546 2.87044 D17 -1.17291 -0.00037 -0.01847 -0.09137 -0.10984 -1.28275 D18 3.07113 -0.00030 -0.01385 -0.08861 -0.10246 2.96866 D19 0.93675 -0.00018 -0.01130 -0.08679 -0.09809 0.83866 D20 0.64983 0.00050 0.02382 0.14581 0.16964 0.81947 D21 -2.50381 0.00067 0.01984 0.16013 0.17999 -2.32382 D22 2.76009 0.00068 0.02613 0.14965 0.17577 2.93586 D23 -0.39355 0.00085 0.02215 0.16397 0.18612 -0.20743 D24 -1.47456 0.00048 0.02583 0.14601 0.17182 -1.30273 D25 1.65499 0.00066 0.02185 0.16033 0.18217 1.83716 D26 0.02092 -0.00016 0.00416 -0.01007 -0.00591 0.01501 D27 -3.11878 -0.00037 0.00493 -0.01814 -0.01320 -3.13199 D28 -3.13301 0.00001 0.00011 0.00457 0.00467 -3.12834 D29 0.01048 -0.00020 0.00088 -0.00350 -0.00262 0.00785 Item Value Threshold Converged? Maximum Force 0.007565 0.000450 NO RMS Force 0.001391 0.000300 NO Maximum Displacement 0.298137 0.001800 NO RMS Displacement 0.110262 0.001200 NO Predicted change in Energy=-1.358609D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109311 0.096586 -0.053294 2 1 0 0.211311 0.085913 1.015415 3 1 0 1.013063 0.276873 -0.607594 4 6 0 -1.051777 -0.093509 -0.645255 5 1 0 -1.929129 -0.257922 -0.042644 6 6 0 -1.265611 -0.103289 -2.141217 7 1 0 -0.374637 0.273989 -2.633714 8 1 0 -1.411882 -1.125313 -2.483277 9 6 0 -2.477239 0.749480 -2.581685 10 1 0 -2.411693 0.924448 -3.651178 11 1 0 -2.419846 1.720190 -2.094489 12 6 0 -3.802781 0.097855 -2.262237 13 1 0 -3.903596 -0.302478 -1.267506 14 6 0 -4.811783 -0.004434 -3.102552 15 1 0 -4.759031 0.367518 -4.110218 16 1 0 -5.738461 -0.469889 -2.824568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073619 0.000000 3 H 1.075416 1.820282 0.000000 4 C 1.317072 2.094136 2.098134 0.000000 5 H 2.069064 2.412301 3.043299 1.076995 0.000000 6 C 2.507944 3.490189 2.772883 1.511200 2.206394 7 H 2.631395 3.700655 2.455786 2.132497 3.068064 8 H 3.116389 4.042606 3.371153 2.138368 2.641325 9 C 3.675496 4.539576 4.037648 2.548006 2.786039 10 H 4.470524 5.418523 4.627280 3.452707 3.827843 11 H 3.633070 4.389231 4.009849 2.694698 2.892023 12 C 4.492648 5.182285 5.095316 3.196760 2.926387 13 H 4.211530 4.721762 4.994464 2.926387 2.323960 14 C 5.790107 6.495944 6.342932 4.492648 4.211530 15 H 6.342932 7.145328 6.752308 5.095316 4.994464 16 H 6.495944 7.103110 7.145328 5.182285 4.721762 6 7 8 9 10 6 C 0.000000 7 H 1.085691 0.000000 8 H 1.087627 1.748300 0.000000 9 C 1.545726 2.156323 2.158591 0.000000 10 H 2.156323 2.368107 2.562252 1.085691 0.000000 11 H 2.158591 2.562252 3.043687 1.087627 1.748300 12 C 2.548006 3.452707 2.694698 1.511200 2.132497 13 H 2.786039 3.827843 2.892023 2.206394 3.068064 14 C 3.675496 4.470524 3.633070 2.507944 2.631395 15 H 4.037648 4.627280 4.009849 2.772883 2.455786 16 H 4.539576 5.418523 4.389231 3.490189 3.700655 11 12 13 14 15 11 H 0.000000 12 C 2.138368 0.000000 13 H 2.641325 1.076995 0.000000 14 C 3.116389 1.317072 2.069064 0.000000 15 H 3.371153 2.098134 3.043299 1.075416 0.000000 16 H 4.042606 2.094136 2.412301 1.073619 1.820282 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 0.083168 2.893859 -0.288421 2 1 0 0.327436 3.536429 -1.113099 3 1 0 -0.011863 3.376133 0.668083 4 6 0 -0.083168 1.596215 -0.440507 5 1 0 0.035475 1.161439 -1.418674 6 6 0 -0.438682 0.636298 0.671201 7 1 0 -0.327754 1.137787 1.627721 8 1 0 -1.482484 0.343875 0.582324 9 6 0 0.438682 -0.636298 0.671201 10 1 0 0.327754 -1.137787 1.627721 11 1 0 1.482484 -0.343875 0.582324 12 6 0 0.083168 -1.596215 -0.440507 13 1 0 -0.035475 -1.161439 -1.418674 14 6 0 -0.083168 -2.893859 -0.288421 15 1 0 0.011863 -3.376133 0.668083 16 1 0 -0.327436 -3.536429 -1.113099 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4129495 1.5067109 1.4172930 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 214.6114643573 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 (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (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) = -231.689741293 A.U. after 12 cycles Convg = 0.3212D-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 0.000032023 0.001177212 -0.000189724 2 1 -0.000838349 -0.000034226 -0.000021612 3 1 -0.000874406 -0.000550651 -0.000627544 4 6 0.000043524 0.000179209 0.000909706 5 1 0.000987897 -0.001062186 -0.000024855 6 6 0.003754189 -0.001706688 -0.000696271 7 1 0.000093575 -0.000589576 0.001122096 8 1 -0.000934558 0.000753079 0.000266194 9 6 -0.001801270 0.002834206 -0.002492832 10 1 -0.001133171 -0.000010635 0.000575557 11 1 0.000467328 -0.001022834 0.000496790 12 6 -0.000712801 -0.000565616 0.000183218 13 1 -0.000780281 0.001182053 -0.000314181 14 6 0.000478729 -0.000882328 -0.000644331 15 1 0.000790631 0.000502283 0.000764347 16 1 0.000426940 -0.000203301 0.000693440 ------------------------------------------------------------------- Cartesian Forces: Max 0.003754189 RMS 0.001064066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002996579 RMS 0.000698416 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= 1.05D+00 RLast= 6.93D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00088 0.00237 0.00404 0.01250 0.01288 Eigenvalues --- 0.02681 0.02681 0.02688 0.02711 0.03909 Eigenvalues --- 0.04135 0.05311 0.05569 0.09240 0.09421 Eigenvalues --- 0.12804 0.13355 0.15555 0.16000 0.16000 Eigenvalues --- 0.16000 0.16024 0.16111 0.20517 0.21967 Eigenvalues --- 0.22000 0.25826 0.27605 0.28519 0.33901 Eigenvalues --- 0.36974 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37250 0.39002 Eigenvalues --- 0.53930 0.694321000.000001000.000001000.00000 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=-1.34219039D-03. Quartic linear search produced a step of 0.59884. Iteration 1 RMS(Cart)= 0.12054830 RMS(Int)= 0.02669038 Iteration 2 RMS(Cart)= 0.04011821 RMS(Int)= 0.00072305 Iteration 3 RMS(Cart)= 0.00114935 RMS(Int)= 0.00000934 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02885 -0.00010 0.00035 0.00015 0.00051 2.02935 R2 2.03224 -0.00050 0.00055 -0.00110 -0.00055 2.03169 R3 2.48890 -0.00177 0.00687 -0.00909 -0.00222 2.48669 R4 2.03523 -0.00066 0.00149 -0.00175 -0.00027 2.03496 R5 2.85575 -0.00005 -0.00563 -0.00334 -0.00898 2.84678 R6 2.05166 -0.00064 -0.00013 -0.00021 -0.00034 2.05132 R7 2.05532 -0.00067 0.00000 0.00001 0.00001 2.05533 R8 2.92100 0.00300 -0.00102 0.01550 0.01447 2.93547 R9 2.05166 -0.00064 -0.00013 -0.00021 -0.00034 2.05132 R10 2.05532 -0.00067 0.00000 0.00001 0.00001 2.05533 R11 2.85575 -0.00005 -0.00563 -0.00334 -0.00898 2.84678 R12 2.03523 -0.00066 0.00149 -0.00175 -0.00027 2.03496 R13 2.48890 -0.00177 0.00687 -0.00909 -0.00222 2.48669 R14 2.03224 -0.00050 0.00055 -0.00110 -0.00055 2.03169 R15 2.02885 -0.00010 0.00035 0.00015 0.00051 2.02935 A1 2.02072 0.00125 -0.00647 0.00526 -0.00122 2.01950 A2 2.12906 -0.00042 0.00284 -0.00101 0.00181 2.13088 A3 2.13339 -0.00082 0.00363 -0.00420 -0.00058 2.13281 A4 2.08140 -0.00011 0.00098 -0.00303 -0.00206 2.07934 A5 2.17803 -0.00067 0.00567 0.00170 0.00737 2.18540 A6 2.02376 0.00079 -0.00662 0.00132 -0.00531 2.01845 A7 1.90782 -0.00039 0.00734 -0.00657 0.00077 1.90859 A8 1.91393 0.00026 -0.00052 -0.00071 -0.00125 1.91268 A9 1.97081 -0.00047 -0.00498 0.00198 -0.00301 1.96780 A10 1.86946 0.00018 -0.00524 0.00329 -0.00194 1.86752 A11 1.89895 0.00077 0.00139 0.00805 0.00946 1.90841 A12 1.90010 -0.00031 0.00193 -0.00587 -0.00396 1.89614 A13 1.89895 0.00077 0.00139 0.00805 0.00946 1.90841 A14 1.90010 -0.00031 0.00193 -0.00587 -0.00396 1.89614 A15 1.97081 -0.00047 -0.00498 0.00198 -0.00301 1.96780 A16 1.86946 0.00018 -0.00524 0.00329 -0.00194 1.86752 A17 1.90782 -0.00039 0.00734 -0.00657 0.00077 1.90859 A18 1.91393 0.00026 -0.00052 -0.00071 -0.00125 1.91268 A19 2.02376 0.00079 -0.00662 0.00132 -0.00531 2.01845 A20 2.17803 -0.00067 0.00567 0.00170 0.00737 2.18540 A21 2.08140 -0.00011 0.00098 -0.00303 -0.00206 2.07934 A22 2.13339 -0.00082 0.00363 -0.00420 -0.00058 2.13281 A23 2.12906 -0.00042 0.00284 -0.00101 0.00181 2.13088 A24 2.02072 0.00125 -0.00647 0.00526 -0.00122 2.01950 D1 0.00785 -0.00013 -0.00157 -0.00704 -0.00860 -0.00075 D2 -3.13199 -0.00007 -0.00791 -0.00128 -0.00920 -3.14118 D3 -3.12834 -0.00038 0.00280 -0.01769 -0.01488 3.13997 D4 0.01501 -0.00031 -0.00354 -0.01193 -0.01548 -0.00047 D5 -0.20743 0.00059 0.11145 0.15341 0.26485 0.05742 D6 1.83716 0.00072 0.10909 0.15316 0.26223 2.09939 D7 -2.32382 0.00020 0.10778 0.14647 0.25426 -2.06956 D8 2.93586 0.00065 0.10526 0.15901 0.26427 -3.08305 D9 -1.30273 0.00079 0.10289 0.15876 0.26165 -1.04108 D10 0.81947 0.00026 0.10159 0.15207 0.25368 1.07315 D11 2.87044 0.00039 -0.06316 0.06877 0.00561 2.87605 D12 0.83866 -0.00008 -0.05874 0.06364 0.00491 0.84357 D13 -1.29133 0.00013 -0.05612 0.06741 0.01128 -1.28005 D14 0.74903 0.00065 -0.07019 0.07013 -0.00007 0.74896 D15 -1.28275 0.00018 -0.06577 0.06500 -0.00077 -1.28352 D16 2.87044 0.00039 -0.06316 0.06877 0.00561 2.87605 D17 -1.28275 0.00018 -0.06577 0.06500 -0.00077 -1.28352 D18 2.96866 -0.00028 -0.06136 0.05988 -0.00147 2.96719 D19 0.83866 -0.00008 -0.05874 0.06364 0.00491 0.84357 D20 0.81947 0.00026 0.10159 0.15207 0.25368 1.07315 D21 -2.32382 0.00020 0.10778 0.14647 0.25426 -2.06956 D22 2.93586 0.00065 0.10526 0.15901 0.26427 -3.08305 D23 -0.20743 0.00059 0.11145 0.15341 0.26485 0.05742 D24 -1.30273 0.00079 0.10289 0.15876 0.26165 -1.04108 D25 1.83716 0.00072 0.10909 0.15316 0.26223 2.09939 D26 0.01501 -0.00031 -0.00354 -0.01193 -0.01548 -0.00047 D27 -3.13199 -0.00007 -0.00791 -0.00128 -0.00920 -3.14118 D28 -3.12834 -0.00038 0.00280 -0.01769 -0.01488 3.13997 D29 0.00785 -0.00013 -0.00157 -0.00704 -0.00860 -0.00075 Item Value Threshold Converged? Maximum Force 0.002997 0.000450 NO RMS Force 0.000698 0.000300 NO Maximum Displacement 0.626466 0.001800 NO RMS Displacement 0.157548 0.001200 NO Predicted change in Energy=-1.332063D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060309 0.142240 -0.075886 2 1 0 0.174523 0.074475 0.989759 3 1 0 0.911447 0.520257 -0.613061 4 6 0 -1.050350 -0.215682 -0.684092 5 1 0 -1.872384 -0.589433 -0.097421 6 6 0 -1.286462 -0.150837 -2.170509 7 1 0 -0.378911 0.181417 -2.664772 8 1 0 -1.508106 -1.146377 -2.548291 9 6 0 -2.456622 0.796892 -2.552010 10 1 0 -2.410920 1.014998 -3.614403 11 1 0 -2.324731 1.740613 -2.027664 12 6 0 -3.807052 0.218386 -2.218754 13 1 0 -3.982943 0.015985 -1.175821 14 6 0 -4.755657 -0.045974 -3.091594 15 1 0 -4.633500 0.137940 -4.143803 16 1 0 -5.702421 -0.458882 -2.797690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073887 0.000000 3 H 1.075123 1.819563 0.000000 4 C 1.315898 2.094345 2.096497 0.000000 5 H 2.066667 2.410925 3.040890 1.076853 0.000000 6 C 2.507416 3.488916 2.776116 1.506449 2.198492 7 H 2.626173 3.697745 2.447316 2.128758 3.068544 8 H 3.198944 4.103597 3.518099 2.133300 2.539616 9 C 3.590920 4.470899 3.896145 2.547945 2.878930 10 H 4.403384 5.363525 4.504547 3.457231 3.902997 11 H 3.471693 4.257596 3.736739 2.693756 3.059342 12 C 4.422009 5.115487 4.993357 3.184809 2.982544 13 H 4.192098 4.688036 4.952378 2.982544 2.446209 14 C 5.685372 6.401455 6.211265 4.422009 4.192098 15 H 6.211265 7.033816 6.584736 4.993357 4.952378 16 H 6.401455 7.011968 7.033816 5.115487 4.688036 6 7 8 9 10 6 C 0.000000 7 H 1.085513 0.000000 8 H 1.087632 1.746907 0.000000 9 C 1.553386 2.169886 2.162403 0.000000 10 H 2.169886 2.392847 2.573560 1.085513 0.000000 11 H 2.162403 2.573560 3.045100 1.087632 1.746907 12 C 2.547945 3.457231 2.693756 1.506449 2.128758 13 H 2.878930 3.902997 3.059342 2.198492 3.068544 14 C 3.590920 4.403384 3.471693 2.507416 2.626173 15 H 3.896145 4.504547 3.736739 2.776116 2.447316 16 H 4.470899 5.363525 4.257596 3.488916 3.697745 11 12 13 14 15 11 H 0.000000 12 C 2.133300 0.000000 13 H 2.539616 1.076853 0.000000 14 C 3.198944 1.315898 2.066667 0.000000 15 H 3.518099 2.096497 3.040890 1.075123 0.000000 16 H 4.103597 2.094345 2.410925 1.073887 1.819563 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 -0.611796 2.776071 -0.282176 2 1 0 -0.599951 3.454270 -1.114726 3 1 0 -0.624438 3.232609 0.691119 4 6 0 -0.611796 1.470190 -0.444230 5 1 0 -0.600254 1.065683 -1.442155 6 6 0 -0.628323 0.456576 0.670087 7 1 0 -0.698957 0.971024 1.623340 8 1 0 -1.513074 -0.169607 0.580335 9 6 0 0.628323 -0.456576 0.670087 10 1 0 0.698957 -0.971024 1.623340 11 1 0 1.513074 0.169607 0.580335 12 6 0 0.611796 -1.470190 -0.444230 13 1 0 0.600254 -1.065683 -1.442155 14 6 0 0.611796 -2.776071 -0.282176 15 1 0 0.624438 -3.232609 0.691119 16 1 0 0.599951 -3.454270 -1.114726 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5918158 1.5479855 1.4648081 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 215.2332109669 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 (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (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) = -231.690919438 A.U. after 12 cycles Convg = 0.8023D-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 0.001789384 0.001186080 -0.000073853 2 1 -0.001039661 -0.000198334 -0.000228513 3 1 -0.000569641 -0.000350108 -0.000813615 4 6 -0.002488030 -0.001160376 0.002712465 5 1 0.000451748 -0.000134275 0.000070407 6 6 0.002781627 -0.002171234 -0.002969459 7 1 -0.000645543 0.001198759 0.000610247 8 1 -0.000778249 0.001236970 0.000248358 9 6 0.000406958 0.004012165 -0.002237479 10 1 0.000170559 -0.001472991 0.000165399 11 1 0.000543423 -0.001372547 0.000135111 12 6 -0.001305675 -0.001029921 0.003482630 13 1 -0.000322123 0.000209114 -0.000282084 14 6 -0.000491999 -0.000437035 -0.002044767 15 1 0.000848067 0.000510858 0.000358948 16 1 0.000649157 -0.000027124 0.000866204 ------------------------------------------------------------------- Cartesian Forces: Max 0.004012165 RMS 0.001409934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002204919 RMS 0.000748609 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= 8.84D-01 RLast= 9.03D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00134 0.00237 0.00416 0.01252 0.01299 Eigenvalues --- 0.02654 0.02681 0.02681 0.02708 0.03920 Eigenvalues --- 0.04163 0.05305 0.05466 0.09224 0.09654 Eigenvalues --- 0.12789 0.13397 0.14946 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16123 0.21101 0.21958 Eigenvalues --- 0.22000 0.25283 0.27889 0.28519 0.34048 Eigenvalues --- 0.36709 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37250 0.37257 0.39154 Eigenvalues --- 0.53930 0.689411000.000001000.000001000.00000 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=-4.99674049D-04. Quartic linear search produced a step of 0.22577. Iteration 1 RMS(Cart)= 0.08202342 RMS(Int)= 0.00260877 Iteration 2 RMS(Cart)= 0.00501430 RMS(Int)= 0.00001501 Iteration 3 RMS(Cart)= 0.00001106 RMS(Int)= 0.00001402 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02935 -0.00032 0.00011 -0.00078 -0.00066 2.02869 R2 2.03169 -0.00017 -0.00012 -0.00046 -0.00059 2.03110 R3 2.48669 -0.00019 -0.00050 0.00037 -0.00013 2.48656 R4 2.03496 -0.00026 -0.00006 -0.00160 -0.00166 2.03329 R5 2.84678 0.00138 -0.00203 0.00623 0.00420 2.85098 R6 2.05132 -0.00045 -0.00008 -0.00115 -0.00122 2.05010 R7 2.05533 -0.00106 0.00000 -0.00279 -0.00279 2.05254 R8 2.93547 -0.00024 0.00327 0.00229 0.00556 2.94103 R9 2.05132 -0.00045 -0.00008 -0.00115 -0.00122 2.05010 R10 2.05533 -0.00106 0.00000 -0.00279 -0.00279 2.05254 R11 2.84678 0.00138 -0.00203 0.00623 0.00420 2.85098 R12 2.03496 -0.00026 -0.00006 -0.00160 -0.00166 2.03329 R13 2.48669 -0.00019 -0.00050 0.00037 -0.00013 2.48656 R14 2.03169 -0.00017 -0.00012 -0.00046 -0.00059 2.03110 R15 2.02935 -0.00032 0.00011 -0.00078 -0.00066 2.02869 A1 2.01950 0.00138 -0.00028 0.00853 0.00826 2.02775 A2 2.13088 -0.00069 0.00041 -0.00397 -0.00356 2.12731 A3 2.13281 -0.00069 -0.00013 -0.00456 -0.00469 2.12812 A4 2.07934 0.00081 -0.00047 0.00217 0.00166 2.08100 A5 2.18540 -0.00220 0.00166 -0.00998 -0.00836 2.17704 A6 2.01845 0.00139 -0.00120 0.00783 0.00660 2.02505 A7 1.90859 0.00073 0.00017 -0.00074 -0.00059 1.90800 A8 1.91268 0.00041 -0.00028 0.00409 0.00380 1.91648 A9 1.96780 -0.00108 -0.00068 -0.00156 -0.00225 1.96555 A10 1.86752 0.00055 -0.00044 0.01113 0.01068 1.87820 A11 1.90841 -0.00041 0.00214 -0.00798 -0.00585 1.90255 A12 1.89614 -0.00013 -0.00089 -0.00427 -0.00516 1.89097 A13 1.90841 -0.00041 0.00214 -0.00798 -0.00585 1.90255 A14 1.89614 -0.00013 -0.00089 -0.00427 -0.00516 1.89097 A15 1.96780 -0.00108 -0.00068 -0.00156 -0.00225 1.96555 A16 1.86752 0.00055 -0.00044 0.01113 0.01068 1.87820 A17 1.90859 0.00073 0.00017 -0.00074 -0.00059 1.90800 A18 1.91268 0.00041 -0.00028 0.00409 0.00380 1.91648 A19 2.01845 0.00139 -0.00120 0.00783 0.00660 2.02505 A20 2.18540 -0.00220 0.00166 -0.00998 -0.00836 2.17704 A21 2.07934 0.00081 -0.00047 0.00217 0.00166 2.08100 A22 2.13281 -0.00069 -0.00013 -0.00456 -0.00469 2.12812 A23 2.13088 -0.00069 0.00041 -0.00397 -0.00356 2.12731 A24 2.01950 0.00138 -0.00028 0.00853 0.00826 2.02775 D1 -0.00075 -0.00008 -0.00194 0.00069 -0.00127 -0.00201 D2 -3.14118 -0.00020 -0.00208 -0.01586 -0.01792 3.12408 D3 3.13997 -0.00012 -0.00336 0.00259 -0.00078 3.13919 D4 -0.00047 -0.00023 -0.00349 -0.01395 -0.01743 -0.01790 D5 0.05742 -0.00047 0.05980 0.04006 0.09986 0.15728 D6 2.09939 0.00086 0.05921 0.05543 0.11465 2.21404 D7 -2.06956 0.00026 0.05741 0.05182 0.10923 -1.96033 D8 -3.08305 -0.00058 0.05967 0.02404 0.08369 -2.99936 D9 -1.04108 0.00075 0.05907 0.03940 0.09848 -0.94260 D10 1.07315 0.00015 0.05727 0.03580 0.09306 1.16621 D11 2.87605 0.00057 0.00127 0.06557 0.06684 2.94288 D12 0.84357 0.00021 0.00111 0.05907 0.06019 0.90376 D13 -1.28005 0.00049 0.00255 0.05790 0.06045 -1.21960 D14 0.74896 0.00066 -0.00002 0.07325 0.07322 0.82218 D15 -1.28352 0.00030 -0.00017 0.06675 0.06657 -1.21695 D16 2.87605 0.00057 0.00127 0.06557 0.06684 2.94288 D17 -1.28352 0.00030 -0.00017 0.06675 0.06657 -1.21695 D18 2.96719 -0.00006 -0.00033 0.06024 0.05992 3.02712 D19 0.84357 0.00021 0.00111 0.05907 0.06019 0.90376 D20 1.07315 0.00015 0.05727 0.03580 0.09306 1.16621 D21 -2.06956 0.00026 0.05741 0.05182 0.10923 -1.96033 D22 -3.08305 -0.00058 0.05967 0.02404 0.08369 -2.99936 D23 0.05742 -0.00047 0.05980 0.04006 0.09986 0.15728 D24 -1.04108 0.00075 0.05907 0.03940 0.09848 -0.94260 D25 2.09939 0.00086 0.05921 0.05543 0.11465 2.21404 D26 -0.00047 -0.00023 -0.00349 -0.01395 -0.01743 -0.01790 D27 -3.14118 -0.00020 -0.00208 -0.01586 -0.01792 3.12408 D28 3.13997 -0.00012 -0.00336 0.00259 -0.00078 3.13919 D29 -0.00075 -0.00008 -0.00194 0.00069 -0.00127 -0.00201 Item Value Threshold Converged? Maximum Force 0.002205 0.000450 NO RMS Force 0.000749 0.000300 NO Maximum Displacement 0.302484 0.001800 NO RMS Displacement 0.083564 0.001200 NO Predicted change in Energy=-3.526033D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001684 0.148402 -0.075466 2 1 0 0.101350 0.052589 0.989130 3 1 0 0.823024 0.614558 -0.588615 4 6 0 -1.065065 -0.280878 -0.715132 5 1 0 -1.861126 -0.743253 -0.158163 6 6 0 -1.281685 -0.160032 -2.203272 7 1 0 -0.366001 0.183866 -2.672517 8 1 0 -1.519233 -1.134140 -2.620906 9 6 0 -2.434915 0.821378 -2.562497 10 1 0 -2.410345 1.020336 -3.628680 11 1 0 -2.256345 1.761435 -2.048553 12 6 0 -3.793171 0.283100 -2.186353 13 1 0 -3.983381 0.176052 -1.132750 14 6 0 -4.724908 -0.068231 -3.046492 15 1 0 -4.582027 0.022307 -4.107911 16 1 0 -5.671639 -0.461471 -2.727837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073536 0.000000 3 H 1.074812 1.823705 0.000000 4 C 1.315829 2.091945 2.093488 0.000000 5 H 2.066869 2.408518 3.038683 1.075973 0.000000 6 C 2.503942 3.485603 2.763495 1.508671 2.204171 7 H 2.623189 3.693685 2.437606 2.129797 3.068701 8 H 3.230691 4.131219 3.560101 2.136890 2.516900 9 C 3.546157 4.431448 3.814859 2.550336 2.925428 10 H 4.382177 5.345028 4.456605 3.462903 3.931460 11 H 3.404943 4.207897 3.595728 2.714443 3.162789 12 C 4.344526 5.030320 4.896109 3.150417 2.983246 13 H 4.123027 4.604633 4.856943 2.983246 2.509763 14 C 5.587002 6.292345 6.106301 4.344526 4.123027 15 H 6.106301 6.922049 6.476942 4.896109 4.856943 16 H 6.292345 6.885311 6.922049 5.030320 4.604633 6 7 8 9 10 6 C 0.000000 7 H 1.084866 0.000000 8 H 1.086155 1.752070 0.000000 9 C 1.556325 2.167702 2.160078 0.000000 10 H 2.167702 2.406921 2.539971 1.084866 0.000000 11 H 2.160078 2.539971 3.042248 1.086155 1.752070 12 C 2.550336 3.462903 2.714443 1.508671 2.129797 13 H 2.925428 3.931460 3.162789 2.204171 3.068701 14 C 3.546157 4.382177 3.404943 2.503942 2.623189 15 H 3.814859 4.456605 3.595728 2.763495 2.437606 16 H 4.431448 5.345028 4.207897 3.485603 3.693685 11 12 13 14 15 11 H 0.000000 12 C 2.136890 0.000000 13 H 2.516900 1.075973 0.000000 14 C 3.230691 1.315829 2.066869 0.000000 15 H 3.560101 2.093488 3.038683 1.074812 0.000000 16 H 4.131219 2.091945 2.408518 1.073536 1.823705 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 -0.506603 2.747181 -0.309568 2 1 0 -0.496789 3.406623 -1.156633 3 1 0 -0.410880 3.212300 0.654653 4 6 0 -0.629270 1.444057 -0.444581 5 1 0 -0.724481 1.024624 -1.430850 6 6 0 -0.629270 0.457774 0.697056 7 1 0 -0.673885 0.997094 1.637310 8 1 0 -1.511202 -0.173454 0.638078 9 6 0 0.629270 -0.457774 0.697056 10 1 0 0.673885 -0.997094 1.637310 11 1 0 1.511202 0.173454 0.638078 12 6 0 0.629270 -1.444057 -0.444581 13 1 0 0.724481 -1.024624 -1.430850 14 6 0 0.506603 -2.747181 -0.309568 15 1 0 0.410880 -3.212300 0.654653 16 1 0 0.496789 -3.406623 -1.156633 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7986666 1.5934655 1.5059949 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 215.7627729847 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 (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (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) = -231.691343944 A.U. after 11 cycles Convg = 0.8061D-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 0.000965630 0.000638314 -0.000021179 2 1 -0.000105035 -0.000207723 -0.000106878 3 1 -0.000045211 -0.000092512 -0.000159212 4 6 -0.002089788 0.000128821 0.000904654 5 1 -0.000128624 -0.000332168 -0.000188343 6 6 0.000572460 -0.001208456 -0.001288059 7 1 -0.000288594 0.000629048 0.000192594 8 1 -0.000054497 0.000528929 -0.000022504 9 6 0.000416615 0.001779499 -0.000327093 10 1 0.000168635 -0.000698307 0.000003298 11 1 0.000198312 -0.000445898 -0.000212344 12 6 0.000343435 -0.001137078 0.001947129 13 1 0.000122205 0.000328462 0.000198825 14 6 -0.000281257 -0.000243191 -0.001096397 15 1 0.000125896 0.000139095 0.000027454 16 1 0.000079819 0.000193165 0.000148056 ------------------------------------------------------------------- Cartesian Forces: Max 0.002089788 RMS 0.000678631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001409717 RMS 0.000446169 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 5 6 Trust test= 1.20D+00 RLast= 4.01D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00139 0.00237 0.00335 0.01250 0.01371 Eigenvalues --- 0.02646 0.02681 0.02681 0.02748 0.03961 Eigenvalues --- 0.04189 0.05151 0.05337 0.09166 0.09324 Eigenvalues --- 0.12758 0.13363 0.14253 0.15999 0.16000 Eigenvalues --- 0.16000 0.16013 0.16134 0.19851 0.21981 Eigenvalues --- 0.22000 0.25105 0.27782 0.28519 0.34215 Eigenvalues --- 0.36654 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37250 0.39247 Eigenvalues --- 0.53930 0.695151000.000001000.000001000.00000 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=-1.82066166D-04. Quartic linear search produced a step of 0.58207. Iteration 1 RMS(Cart)= 0.07745067 RMS(Int)= 0.00181295 Iteration 2 RMS(Cart)= 0.00255608 RMS(Int)= 0.00001598 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00001595 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02869 -0.00010 -0.00039 0.00010 -0.00029 2.02840 R2 2.03110 0.00000 -0.00034 0.00005 -0.00029 2.03081 R3 2.48656 0.00063 -0.00008 0.00151 0.00144 2.48799 R4 2.03329 0.00014 -0.00097 -0.00034 -0.00131 2.03199 R5 2.85098 0.00021 0.00244 0.00061 0.00306 2.85403 R6 2.05010 -0.00013 -0.00071 0.00007 -0.00064 2.04946 R7 2.05254 -0.00045 -0.00163 -0.00047 -0.00209 2.05044 R8 2.94103 -0.00108 0.00323 -0.00089 0.00235 2.94338 R9 2.05010 -0.00013 -0.00071 0.00007 -0.00064 2.04946 R10 2.05254 -0.00045 -0.00163 -0.00047 -0.00209 2.05044 R11 2.85098 0.00021 0.00244 0.00061 0.00306 2.85403 R12 2.03329 0.00014 -0.00097 -0.00034 -0.00131 2.03199 R13 2.48656 0.00063 -0.00008 0.00151 0.00144 2.48799 R14 2.03110 0.00000 -0.00034 0.00005 -0.00029 2.03081 R15 2.02869 -0.00010 -0.00039 0.00010 -0.00029 2.02840 A1 2.02775 0.00024 0.00481 -0.00084 0.00395 2.03170 A2 2.12731 -0.00013 -0.00207 0.00081 -0.00127 2.12604 A3 2.12812 -0.00011 -0.00273 0.00003 -0.00271 2.12541 A4 2.08100 0.00073 0.00097 0.00298 0.00391 2.08491 A5 2.17704 -0.00092 -0.00486 -0.00200 -0.00690 2.17014 A6 2.02505 0.00019 0.00384 -0.00072 0.00308 2.02813 A7 1.90800 0.00079 -0.00034 -0.00142 -0.00180 1.90620 A8 1.91648 0.00034 0.00221 0.00251 0.00471 1.92119 A9 1.96555 -0.00141 -0.00131 -0.00123 -0.00256 1.96299 A10 1.87820 0.00004 0.00622 0.00131 0.00751 1.88571 A11 1.90255 -0.00004 -0.00341 -0.00202 -0.00545 1.89711 A12 1.89097 0.00033 -0.00301 0.00096 -0.00204 1.88893 A13 1.90255 -0.00004 -0.00341 -0.00202 -0.00545 1.89711 A14 1.89097 0.00033 -0.00301 0.00096 -0.00204 1.88893 A15 1.96555 -0.00141 -0.00131 -0.00123 -0.00256 1.96299 A16 1.87820 0.00004 0.00622 0.00131 0.00751 1.88571 A17 1.90800 0.00079 -0.00034 -0.00142 -0.00180 1.90620 A18 1.91648 0.00034 0.00221 0.00251 0.00471 1.92119 A19 2.02505 0.00019 0.00384 -0.00072 0.00308 2.02813 A20 2.17704 -0.00092 -0.00486 -0.00200 -0.00690 2.17014 A21 2.08100 0.00073 0.00097 0.00298 0.00391 2.08491 A22 2.12812 -0.00011 -0.00273 0.00003 -0.00271 2.12541 A23 2.12731 -0.00013 -0.00207 0.00081 -0.00127 2.12604 A24 2.02775 0.00024 0.00481 -0.00084 0.00395 2.03170 D1 -0.00201 0.00004 -0.00074 -0.00303 -0.00378 -0.00579 D2 3.12408 0.00022 -0.01043 0.01779 0.00737 3.13145 D3 3.13919 -0.00016 -0.00045 -0.01199 -0.01246 3.12673 D4 -0.01790 0.00002 -0.01015 0.00883 -0.00131 -0.01921 D5 0.15728 -0.00045 0.05812 -0.01724 0.04088 0.19816 D6 2.21404 0.00027 0.06673 -0.01502 0.05173 2.26577 D7 -1.96033 -0.00001 0.06358 -0.01286 0.05072 -1.90961 D8 -2.99936 -0.00027 0.04871 0.00301 0.05171 -2.94766 D9 -0.94260 0.00045 0.05732 0.00523 0.06255 -0.88005 D10 1.16621 0.00017 0.05417 0.00739 0.06154 1.22776 D11 2.94288 0.00044 0.03890 0.05455 0.09345 3.03633 D12 0.90376 0.00023 0.03503 0.05357 0.08861 0.99237 D13 -1.21960 0.00048 0.03519 0.05053 0.08573 -1.13387 D14 0.82218 0.00040 0.04262 0.05857 0.10117 0.92334 D15 -1.21695 0.00019 0.03875 0.05759 0.09633 -1.12062 D16 2.94288 0.00044 0.03890 0.05455 0.09345 3.03633 D17 -1.21695 0.00019 0.03875 0.05759 0.09633 -1.12062 D18 3.02712 -0.00002 0.03488 0.05661 0.09149 3.11861 D19 0.90376 0.00023 0.03503 0.05357 0.08861 0.99237 D20 1.16621 0.00017 0.05417 0.00739 0.06154 1.22776 D21 -1.96033 -0.00001 0.06358 -0.01286 0.05072 -1.90961 D22 -2.99936 -0.00027 0.04871 0.00301 0.05171 -2.94766 D23 0.15728 -0.00045 0.05812 -0.01724 0.04088 0.19816 D24 -0.94260 0.00045 0.05732 0.00523 0.06255 -0.88005 D25 2.21404 0.00027 0.06673 -0.01502 0.05173 2.26577 D26 -0.01790 0.00002 -0.01015 0.00883 -0.00131 -0.01921 D27 3.12408 0.00022 -0.01043 0.01779 0.00737 3.13145 D28 3.13919 -0.00016 -0.00045 -0.01199 -0.01246 3.12673 D29 -0.00201 0.00004 -0.00074 -0.00303 -0.00378 -0.00579 Item Value Threshold Converged? Maximum Force 0.001410 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.243469 0.001800 NO RMS Displacement 0.078254 0.001200 NO Predicted change in Energy=-1.710936D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062493 0.143212 -0.062691 2 1 0 0.017625 0.007424 0.999051 3 1 0 0.742883 0.671708 -0.539080 4 6 0 -1.087251 -0.321322 -0.746423 5 1 0 -1.866005 -0.856865 -0.233619 6 6 0 -1.263975 -0.152460 -2.236802 7 1 0 -0.340359 0.220485 -2.665807 8 1 0 -1.485448 -1.110049 -2.696478 9 6 0 -2.414207 0.835986 -2.591704 10 1 0 -2.418074 0.994059 -3.664642 11 1 0 -2.204579 1.786737 -2.112685 12 6 0 -3.768204 0.325150 -2.159603 13 1 0 -3.952128 0.304890 -1.100361 14 6 0 -4.704749 -0.088455 -2.987386 15 1 0 -4.565903 -0.071803 -4.052906 16 1 0 -5.650915 -0.452680 -2.634878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073384 0.000000 3 H 1.074657 1.825684 0.000000 4 C 1.316590 2.091771 2.092484 0.000000 5 H 2.069305 2.411334 3.039102 1.075282 0.000000 6 C 2.501547 3.484078 2.754812 1.510289 2.207117 7 H 2.619044 3.688459 2.428988 2.129656 3.066564 8 H 3.245350 4.143055 3.576938 2.140879 2.504914 9 C 3.522272 4.415183 3.769280 2.550536 2.954121 10 H 4.387112 5.353140 4.456983 3.466601 3.937336 11 H 3.390012 4.217469 3.522365 2.749365 3.261005 12 C 4.261741 4.940703 4.805841 3.098792 2.953800 13 H 4.028915 4.500550 4.742649 2.953800 2.540241 14 C 5.491634 6.180751 6.020693 4.261741 4.028915 15 H 6.020693 6.821823 6.409602 4.805841 4.742649 16 H 6.180751 6.749035 6.821823 4.940703 4.500550 6 7 8 9 10 6 C 0.000000 7 H 1.084527 0.000000 8 H 1.085049 1.755702 0.000000 9 C 1.557567 2.164528 2.158848 0.000000 10 H 2.164528 2.431664 2.496879 1.084527 0.000000 11 H 2.158848 2.496879 3.041272 1.085049 1.755702 12 C 2.550536 3.466601 2.749365 1.510289 2.129656 13 H 2.954121 3.937336 3.261005 2.207117 3.066564 14 C 3.522272 4.387112 3.390012 2.501547 2.619044 15 H 3.769280 4.456983 3.522365 2.754812 2.428988 16 H 4.415183 5.353140 4.217469 3.484078 3.688459 11 12 13 14 15 11 H 0.000000 12 C 2.140879 0.000000 13 H 2.504914 1.075282 0.000000 14 C 3.245350 1.316590 2.069305 0.000000 15 H 3.576938 2.092484 3.039102 1.074657 0.000000 16 H 4.143055 2.091771 2.411334 1.073384 1.825684 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 -0.399031 2.716668 -0.352974 2 1 0 -0.399448 3.350792 -1.219022 3 1 0 -0.219227 3.197294 0.591249 4 6 0 -0.616999 1.421246 -0.441186 5 1 0 -0.806443 0.981252 -1.403864 6 6 0 -0.616999 0.475201 0.736087 7 1 0 -0.613202 1.049872 1.655836 8 1 0 -1.514707 -0.134151 0.724242 9 6 0 0.616999 -0.475201 0.736087 10 1 0 0.613202 -1.049872 1.655836 11 1 0 1.514707 0.134151 0.724242 12 6 0 0.616999 -1.421246 -0.441186 13 1 0 0.806443 -0.981252 -1.403864 14 6 0 0.399031 -2.716668 -0.352974 15 1 0 0.219227 -3.197294 0.591249 16 1 0 0.399448 -3.350792 -1.219022 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0815889 1.6426179 1.5437574 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 216.2657146825 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 (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (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) = -231.691506406 A.U. after 12 cycles Convg = 0.2652D-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 -0.000196930 -0.000447347 -0.000291296 2 1 0.000106257 0.000197560 0.000021070 3 1 0.000049443 0.000263692 0.000205679 4 6 0.000150327 -0.000297312 -0.000270034 5 1 -0.000575929 0.000087092 -0.000016826 6 6 -0.000653460 0.000962746 0.000103239 7 1 -0.000049406 -0.000064536 -0.000357477 8 1 0.000188592 -0.000140465 0.000203337 9 6 0.000520357 -0.001039593 0.000114118 10 1 0.000297952 0.000208034 -0.000048397 11 1 -0.000300869 0.000075642 -0.000019990 12 6 0.000059492 0.000418451 -0.000072599 13 1 0.000326844 -0.000230901 0.000423580 14 6 0.000207170 0.000453258 0.000274576 15 1 -0.000116536 -0.000302428 -0.000096116 16 1 -0.000013302 -0.000143892 -0.000172866 ------------------------------------------------------------------- Cartesian Forces: Max 0.001039593 RMS 0.000329638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001172485 RMS 0.000299336 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 6 7 Trust test= 9.50D-01 RLast= 3.36D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00149 0.00237 0.00284 0.01250 0.01526 Eigenvalues --- 0.02676 0.02681 0.02682 0.02903 0.03996 Eigenvalues --- 0.04370 0.05143 0.05362 0.09117 0.09396 Eigenvalues --- 0.12731 0.13308 0.14627 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16109 0.19761 0.21995 Eigenvalues --- 0.22000 0.24876 0.27775 0.28519 0.33360 Eigenvalues --- 0.36693 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37250 0.38683 Eigenvalues --- 0.53930 0.693221000.000001000.000001000.00000 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=-5.47455336D-05. Quartic linear search produced a step of -0.00845. Iteration 1 RMS(Cart)= 0.02198009 RMS(Int)= 0.00010332 Iteration 2 RMS(Cart)= 0.00016955 RMS(Int)= 0.00000973 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02840 0.00000 0.00000 0.00006 0.00007 2.02847 R2 2.03081 0.00008 0.00000 0.00015 0.00016 2.03096 R3 2.48799 -0.00006 -0.00001 -0.00069 -0.00071 2.48729 R4 2.03199 0.00037 0.00001 0.00048 0.00049 2.03248 R5 2.85403 -0.00038 -0.00003 -0.00078 -0.00080 2.85323 R6 2.04946 0.00008 0.00001 0.00033 0.00034 2.04980 R7 2.05044 0.00000 0.00002 0.00004 0.00006 2.05050 R8 2.94338 -0.00117 -0.00002 -0.00218 -0.00220 2.94118 R9 2.04946 0.00008 0.00001 0.00033 0.00034 2.04980 R10 2.05044 0.00000 0.00002 0.00004 0.00006 2.05050 R11 2.85403 -0.00038 -0.00003 -0.00078 -0.00080 2.85323 R12 2.03199 0.00037 0.00001 0.00048 0.00049 2.03248 R13 2.48799 -0.00006 -0.00001 -0.00069 -0.00071 2.48729 R14 2.03081 0.00008 0.00000 0.00015 0.00016 2.03096 R15 2.02840 0.00000 0.00000 0.00006 0.00007 2.02847 A1 2.03170 -0.00029 -0.00003 -0.00147 -0.00151 2.03019 A2 2.12604 0.00010 0.00001 0.00076 0.00075 2.12679 A3 2.12541 0.00019 0.00002 0.00079 0.00079 2.12620 A4 2.08491 0.00020 -0.00003 0.00119 0.00113 2.08604 A5 2.17014 0.00018 0.00006 0.00048 0.00052 2.17066 A6 2.02813 -0.00038 -0.00003 -0.00173 -0.00178 2.02635 A7 1.90620 0.00061 0.00002 0.00309 0.00311 1.90931 A8 1.92119 -0.00015 -0.00004 -0.00290 -0.00294 1.91825 A9 1.96299 -0.00078 0.00002 -0.00105 -0.00104 1.96196 A10 1.88571 -0.00019 -0.00006 -0.00047 -0.00053 1.88518 A11 1.89711 0.00009 0.00005 0.00102 0.00107 1.89817 A12 1.88893 0.00044 0.00002 0.00034 0.00035 1.88929 A13 1.89711 0.00009 0.00005 0.00102 0.00107 1.89817 A14 1.88893 0.00044 0.00002 0.00034 0.00035 1.88929 A15 1.96299 -0.00078 0.00002 -0.00105 -0.00104 1.96196 A16 1.88571 -0.00019 -0.00006 -0.00047 -0.00053 1.88518 A17 1.90620 0.00061 0.00002 0.00309 0.00311 1.90931 A18 1.92119 -0.00015 -0.00004 -0.00290 -0.00294 1.91825 A19 2.02813 -0.00038 -0.00003 -0.00173 -0.00178 2.02635 A20 2.17014 0.00018 0.00006 0.00048 0.00052 2.17066 A21 2.08491 0.00020 -0.00003 0.00119 0.00113 2.08604 A22 2.12541 0.00019 0.00002 0.00079 0.00079 2.12620 A23 2.12604 0.00010 0.00001 0.00076 0.00075 2.12679 A24 2.03170 -0.00029 -0.00003 -0.00147 -0.00151 2.03019 D1 -0.00579 -0.00001 0.00003 0.00314 0.00317 -0.00262 D2 3.13145 -0.00020 -0.00006 -0.01112 -0.01118 3.12026 D3 3.12673 0.00029 0.00011 0.01357 0.01368 3.14041 D4 -0.01921 0.00011 0.00001 -0.00068 -0.00067 -0.01989 D5 0.19816 0.00005 -0.00035 0.00655 0.00620 0.20436 D6 2.26577 0.00010 -0.00044 0.00612 0.00568 2.27145 D7 -1.90961 0.00003 -0.00043 0.00382 0.00339 -1.90622 D8 -2.94766 -0.00013 -0.00044 -0.00727 -0.00771 -2.95536 D9 -0.88005 -0.00008 -0.00053 -0.00770 -0.00823 -0.88828 D10 1.22776 -0.00015 -0.00052 -0.01001 -0.01052 1.21724 D11 3.03633 0.00022 -0.00079 0.02577 0.02498 3.06131 D12 0.99237 0.00015 -0.00075 0.02559 0.02484 1.01721 D13 -1.13387 0.00054 -0.00072 0.02969 0.02896 -1.10491 D14 0.92334 -0.00011 -0.00085 0.02186 0.02100 0.94435 D15 -1.12062 -0.00017 -0.00081 0.02167 0.02086 -1.09976 D16 3.03633 0.00022 -0.00079 0.02577 0.02498 3.06131 D17 -1.12062 -0.00017 -0.00081 0.02167 0.02086 -1.09976 D18 3.11861 -0.00024 -0.00077 0.02149 0.02071 3.13932 D19 0.99237 0.00015 -0.00075 0.02559 0.02484 1.01721 D20 1.22776 -0.00015 -0.00052 -0.01001 -0.01052 1.21724 D21 -1.90961 0.00003 -0.00043 0.00382 0.00339 -1.90622 D22 -2.94766 -0.00013 -0.00044 -0.00727 -0.00771 -2.95536 D23 0.19816 0.00005 -0.00035 0.00655 0.00620 0.20436 D24 -0.88005 -0.00008 -0.00053 -0.00770 -0.00823 -0.88828 D25 2.26577 0.00010 -0.00044 0.00612 0.00568 2.27145 D26 -0.01921 0.00011 0.00001 -0.00068 -0.00067 -0.01989 D27 3.13145 -0.00020 -0.00006 -0.01112 -0.01118 3.12026 D28 3.12673 0.00029 0.00011 0.01357 0.01368 3.14041 D29 -0.00579 -0.00001 0.00003 0.00314 0.00317 -0.00262 Item Value Threshold Converged? Maximum Force 0.001172 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.064627 0.001800 NO RMS Displacement 0.022005 0.001200 NO Predicted change in Energy=-2.752862D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081554 0.136048 -0.058472 2 1 0 -0.016575 -0.000643 1.004224 3 1 0 0.725738 0.674990 -0.519867 4 6 0 -1.094733 -0.329220 -0.758058 5 1 0 -1.882440 -0.864549 -0.258329 6 6 0 -1.256744 -0.147195 -2.248129 7 1 0 -0.330729 0.231132 -2.667594 8 1 0 -1.471376 -1.102470 -2.715869 9 6 0 -2.407053 0.839027 -2.603865 10 1 0 -2.418356 0.988809 -3.678120 11 1 0 -2.193594 1.793625 -2.134211 12 6 0 -3.757243 0.335056 -2.153649 13 1 0 -3.925953 0.318198 -1.091556 14 6 0 -4.700731 -0.089975 -2.967040 15 1 0 -4.572070 -0.088545 -4.034049 16 1 0 -5.640367 -0.458268 -2.601427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073419 0.000000 3 H 1.074740 1.824928 0.000000 4 C 1.316216 2.091895 2.092674 0.000000 5 H 2.069861 2.412846 3.039930 1.075541 0.000000 6 C 2.501179 3.483863 2.755561 1.509865 2.205764 7 H 2.622718 3.692514 2.434310 2.131672 3.068042 8 H 3.244578 4.143617 3.578980 2.138411 2.503015 9 C 3.518686 4.408825 3.766210 2.548330 2.946002 10 H 4.392003 5.354616 4.467479 3.466401 3.926463 11 H 3.393666 4.220022 3.518515 2.758217 3.268277 12 C 4.235571 4.906878 4.783505 3.078619 2.923384 13 H 3.984952 4.447156 4.700251 2.923384 2.503817 14 C 5.463300 6.141680 6.001699 4.235571 3.984952 15 H 6.001699 6.792972 6.403064 4.783505 4.700251 16 H 6.141680 6.696058 6.792972 4.906878 4.447156 6 7 8 9 10 6 C 0.000000 7 H 1.084706 0.000000 8 H 1.085079 1.755534 0.000000 9 C 1.556404 2.164421 2.158112 0.000000 10 H 2.164421 2.439963 2.489205 1.084706 0.000000 11 H 2.158112 2.489205 3.040936 1.085079 1.755534 12 C 2.548330 3.466401 2.758217 1.509865 2.131672 13 H 2.946002 3.926463 3.268277 2.205764 3.068042 14 C 3.518686 4.392003 3.393666 2.501179 2.622718 15 H 3.766210 4.467479 3.518515 2.755561 2.434310 16 H 4.408825 5.354616 4.220022 3.483863 3.692514 11 12 13 14 15 11 H 0.000000 12 C 2.138411 0.000000 13 H 2.503015 1.075541 0.000000 14 C 3.244578 1.316216 2.069861 0.000000 15 H 3.578980 2.092674 3.039930 1.074740 0.000000 16 H 4.143617 2.091895 2.412846 1.073419 1.824928 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 -0.376424 2.705590 -0.368630 2 1 0 -0.367617 3.327785 -1.243287 3 1 0 -0.181088 3.196407 0.567323 4 6 0 -0.611864 1.412479 -0.438321 5 1 0 -0.804047 0.959575 -1.394737 6 6 0 -0.611864 0.480854 0.749858 7 1 0 -0.597456 1.063673 1.664571 8 1 0 -1.515769 -0.119439 0.748686 9 6 0 0.611864 -0.480854 0.749858 10 1 0 0.597456 -1.063673 1.664571 11 1 0 1.515769 0.119439 0.748686 12 6 0 0.611864 -1.412479 -0.438321 13 1 0 0.804047 -0.959575 -1.394737 14 6 0 0.376424 -2.705590 -0.368630 15 1 0 0.181088 -3.196407 0.567323 16 1 0 0.367617 -3.327785 -1.243287 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8949725 1.6593712 1.5549650 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 216.4965730643 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 (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (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) = -231.691520440 A.U. after 9 cycles Convg = 0.6633D-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 0.000020148 0.000284656 0.000191572 2 1 0.000166666 -0.000154628 -0.000025014 3 1 0.000140969 -0.000122545 0.000040407 4 6 -0.000503527 0.000696215 -0.000073374 5 1 0.000065043 -0.000345368 -0.000098903 6 6 -0.000352284 0.000013793 -0.000125926 7 1 -0.000121537 -0.000090592 -0.000120126 8 1 0.000083753 -0.000107640 -0.000033815 9 6 0.000282942 -0.000053827 0.000239162 10 1 0.000132699 0.000097036 0.000101898 11 1 -0.000045340 0.000129818 -0.000028913 12 6 0.000512653 -0.000690946 0.000058471 13 1 -0.000051467 0.000353206 0.000076733 14 6 -0.000084319 -0.000321705 -0.000086781 15 1 -0.000138852 0.000123767 -0.000043863 16 1 -0.000107547 0.000188761 -0.000071528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696215 RMS 0.000231049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000536335 RMS 0.000148000 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 6 7 8 Trust test= 5.10D-01 RLast= 8.01D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00144 0.00237 0.00318 0.01252 0.01800 Eigenvalues --- 0.02670 0.02681 0.02681 0.03594 0.04001 Eigenvalues --- 0.04600 0.05275 0.05361 0.09111 0.09388 Eigenvalues --- 0.12725 0.12994 0.14619 0.15913 0.15998 Eigenvalues --- 0.16000 0.16000 0.16031 0.19758 0.21993 Eigenvalues --- 0.22000 0.24236 0.27721 0.28519 0.30057 Eigenvalues --- 0.36679 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37246 0.37302 0.37632 Eigenvalues --- 0.53930 0.692881000.000001000.000001000.00000 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=-1.04246038D-05. Quartic linear search produced a step of -0.32767. Iteration 1 RMS(Cart)= 0.00287253 RMS(Int)= 0.00000822 Iteration 2 RMS(Cart)= 0.00001254 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02847 0.00001 -0.00002 0.00002 0.00000 2.02847 R2 2.03096 0.00003 -0.00005 0.00011 0.00006 2.03102 R3 2.48729 0.00036 0.00023 0.00010 0.00033 2.48761 R4 2.03248 0.00008 -0.00016 0.00037 0.00021 2.03269 R5 2.85323 -0.00002 0.00026 -0.00035 -0.00009 2.85314 R6 2.04980 -0.00009 -0.00011 -0.00004 -0.00015 2.04965 R7 2.05050 0.00009 -0.00002 0.00014 0.00012 2.05062 R8 2.94118 -0.00054 0.00072 -0.00228 -0.00156 2.93962 R9 2.04980 -0.00009 -0.00011 -0.00004 -0.00015 2.04965 R10 2.05050 0.00009 -0.00002 0.00014 0.00012 2.05062 R11 2.85323 -0.00002 0.00026 -0.00035 -0.00009 2.85314 R12 2.03248 0.00008 -0.00016 0.00037 0.00021 2.03269 R13 2.48729 0.00036 0.00023 0.00010 0.00033 2.48761 R14 2.03096 0.00003 -0.00005 0.00011 0.00006 2.03102 R15 2.02847 0.00001 -0.00002 0.00002 0.00000 2.02847 A1 2.03019 -0.00010 0.00050 -0.00097 -0.00047 2.02972 A2 2.12679 0.00003 -0.00025 0.00039 0.00015 2.12694 A3 2.12620 0.00007 -0.00026 0.00058 0.00032 2.12652 A4 2.08604 0.00002 -0.00037 0.00068 0.00031 2.08635 A5 2.17066 0.00016 -0.00017 0.00067 0.00050 2.17115 A6 2.02635 -0.00017 0.00058 -0.00129 -0.00070 2.02564 A7 1.90931 0.00014 -0.00102 0.00217 0.00115 1.91046 A8 1.91825 0.00002 0.00096 -0.00138 -0.00041 1.91784 A9 1.96196 -0.00020 0.00034 -0.00100 -0.00066 1.96130 A10 1.88518 -0.00009 0.00017 -0.00082 -0.00064 1.88453 A11 1.89817 -0.00002 -0.00035 0.00018 -0.00017 1.89801 A12 1.88929 0.00015 -0.00012 0.00084 0.00072 1.89001 A13 1.89817 -0.00002 -0.00035 0.00018 -0.00017 1.89801 A14 1.88929 0.00015 -0.00012 0.00084 0.00072 1.89001 A15 1.96196 -0.00020 0.00034 -0.00100 -0.00066 1.96130 A16 1.88518 -0.00009 0.00017 -0.00082 -0.00064 1.88453 A17 1.90931 0.00014 -0.00102 0.00217 0.00115 1.91046 A18 1.91825 0.00002 0.00096 -0.00138 -0.00041 1.91784 A19 2.02635 -0.00017 0.00058 -0.00129 -0.00070 2.02564 A20 2.17066 0.00016 -0.00017 0.00067 0.00050 2.17115 A21 2.08604 0.00002 -0.00037 0.00068 0.00031 2.08635 A22 2.12620 0.00007 -0.00026 0.00058 0.00032 2.12652 A23 2.12679 0.00003 -0.00025 0.00039 0.00015 2.12694 A24 2.03019 -0.00010 0.00050 -0.00097 -0.00047 2.02972 D1 -0.00262 0.00006 -0.00104 -0.00021 -0.00126 -0.00387 D2 3.12026 0.00031 0.00366 0.00420 0.00787 3.12813 D3 3.14041 -0.00027 -0.00448 -0.00251 -0.00700 3.13341 D4 -0.01989 -0.00002 0.00022 0.00190 0.00212 -0.01777 D5 0.20436 -0.00013 -0.00203 0.00060 -0.00143 0.20294 D6 2.27145 -0.00014 -0.00186 0.00009 -0.00177 2.26968 D7 -1.90622 -0.00007 -0.00111 -0.00047 -0.00158 -1.90780 D8 -2.95536 0.00012 0.00253 0.00490 0.00742 -2.94794 D9 -0.88828 0.00011 0.00270 0.00438 0.00708 -0.88120 D10 1.21724 0.00018 0.00345 0.00382 0.00727 1.22451 D11 3.06131 -0.00004 -0.00819 0.00398 -0.00421 3.05710 D12 1.01721 0.00000 -0.00814 0.00439 -0.00375 1.01346 D13 -1.10491 -0.00001 -0.00949 0.00619 -0.00331 -1.10821 D14 0.94435 -0.00007 -0.00688 0.00177 -0.00512 0.93923 D15 -1.09976 -0.00003 -0.00683 0.00218 -0.00466 -1.10442 D16 3.06131 -0.00004 -0.00819 0.00398 -0.00421 3.05710 D17 -1.09976 -0.00003 -0.00683 0.00218 -0.00466 -1.10442 D18 3.13932 0.00000 -0.00679 0.00259 -0.00420 3.13512 D19 1.01721 0.00000 -0.00814 0.00439 -0.00375 1.01346 D20 1.21724 0.00018 0.00345 0.00382 0.00727 1.22451 D21 -1.90622 -0.00007 -0.00111 -0.00047 -0.00158 -1.90780 D22 -2.95536 0.00012 0.00253 0.00490 0.00742 -2.94794 D23 0.20436 -0.00013 -0.00203 0.00060 -0.00143 0.20294 D24 -0.88828 0.00011 0.00270 0.00438 0.00708 -0.88120 D25 2.27145 -0.00014 -0.00186 0.00009 -0.00177 2.26968 D26 -0.01989 -0.00002 0.00022 0.00190 0.00212 -0.01777 D27 3.12026 0.00031 0.00366 0.00420 0.00787 3.12813 D28 3.14041 -0.00027 -0.00448 -0.00251 -0.00700 3.13341 D29 -0.00262 0.00006 -0.00104 -0.00021 -0.00126 -0.00387 Item Value Threshold Converged? Maximum Force 0.000536 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.008875 0.001800 NO RMS Displacement 0.002876 0.001200 NO Predicted change in Energy=-9.627326D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080526 0.138116 -0.058280 2 1 0 -0.011878 -0.002978 1.003608 3 1 0 0.726862 0.676517 -0.520209 4 6 0 -1.094854 -0.326540 -0.756931 5 1 0 -1.879447 -0.867003 -0.257591 6 6 0 -1.257532 -0.147127 -2.247197 7 1 0 -0.332180 0.230111 -2.668894 8 1 0 -1.472374 -1.103472 -2.712797 9 6 0 -2.407402 0.838303 -2.602944 10 1 0 -2.416864 0.989854 -3.676888 11 1 0 -2.195893 1.792724 -2.131900 12 6 0 -3.757330 0.332257 -2.154437 13 1 0 -3.928760 0.320759 -1.092597 14 6 0 -4.700805 -0.091493 -2.968791 15 1 0 -4.571913 -0.089332 -4.035801 16 1 0 -5.642888 -0.454676 -2.604366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073419 0.000000 3 H 1.074770 1.824684 0.000000 4 C 1.316389 2.092135 2.093039 0.000000 5 H 2.070292 2.413499 3.040439 1.075651 0.000000 6 C 2.501612 3.484274 2.756573 1.509817 2.205342 7 H 2.624328 3.693806 2.436739 2.132402 3.067911 8 H 3.244263 4.141957 3.579448 2.138120 2.499933 9 C 3.518512 4.410613 3.766639 2.547038 2.947453 10 H 4.390701 5.355064 4.466074 3.465076 3.927890 11 H 3.392993 4.222071 3.519370 2.755741 3.269146 12 C 4.236798 4.910605 4.785102 3.078281 2.926208 13 H 3.988995 4.454307 4.704149 2.926208 2.511513 14 C 5.465416 6.146041 6.003746 4.236798 3.988995 15 H 6.003746 6.796839 6.404915 4.785102 4.704149 16 H 6.146041 6.702968 6.796839 4.910605 4.454307 6 7 8 9 10 6 C 0.000000 7 H 1.084626 0.000000 8 H 1.085144 1.755111 0.000000 9 C 1.555580 2.163514 2.157970 0.000000 10 H 2.163514 2.437041 2.490692 1.084626 0.000000 11 H 2.157970 2.490692 3.041196 1.085144 1.755111 12 C 2.547038 3.465076 2.755741 1.509817 2.132402 13 H 2.947453 3.927890 3.269146 2.205342 3.067911 14 C 3.518512 4.390701 3.392993 2.501612 2.624328 15 H 3.766639 4.466074 3.519370 2.756573 2.436739 16 H 4.410613 5.355064 4.222071 3.484274 3.693806 11 12 13 14 15 11 H 0.000000 12 C 2.138120 0.000000 13 H 2.499933 1.075651 0.000000 14 C 3.244263 1.316389 2.070292 0.000000 15 H 3.579448 2.093039 3.040439 1.074770 0.000000 16 H 4.141957 2.092135 2.413499 1.073419 1.824684 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 -0.381392 2.705963 -0.367591 2 1 0 -0.379489 3.329930 -1.241026 3 1 0 -0.187876 3.196942 0.568690 4 6 0 -0.612600 1.411975 -0.438444 5 1 0 -0.809508 0.960011 -1.394467 6 6 0 -0.612600 0.479247 0.748807 7 1 0 -0.600772 1.060125 1.664696 8 1 0 -1.515662 -0.122423 0.745474 9 6 0 0.612600 -0.479247 0.748807 10 1 0 0.600772 -1.060125 1.664696 11 1 0 1.515662 0.122423 0.745474 12 6 0 0.612600 -1.411975 -0.438444 13 1 0 0.809508 -0.960011 -1.394467 14 6 0 0.381392 -2.705963 -0.367591 15 1 0 0.187876 -3.196942 0.568690 16 1 0 0.379489 -3.329930 -1.241026 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9134527 1.6583771 1.5543265 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 216.4929525487 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 (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (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) = -231.691529992 A.U. after 9 cycles Convg = 0.4007D-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 0.000018383 -0.000034623 0.000041518 2 1 0.000009366 0.000025804 0.000013577 3 1 0.000009087 0.000011357 0.000018748 4 6 0.000089900 0.000001100 -0.000040274 5 1 -0.000025725 0.000000202 -0.000020786 6 6 -0.000182606 0.000160404 -0.000025386 7 1 0.000011387 -0.000057500 0.000012077 8 1 0.000030185 -0.000049035 -0.000003579 9 6 0.000158336 -0.000174417 0.000065020 10 1 -0.000032154 0.000045511 0.000021834 11 1 -0.000026325 0.000051263 -0.000002724 12 6 -0.000011749 0.000044021 -0.000087346 13 1 0.000029892 0.000002204 0.000013980 14 6 -0.000053086 0.000014587 0.000015151 15 1 -0.000016573 -0.000015679 -0.000006524 16 1 -0.000008319 -0.000025200 -0.000015286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182606 RMS 0.000058520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097513 RMS 0.000033013 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 Trust test= 9.92D-01 RLast= 2.72D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00152 0.00237 0.00326 0.01253 0.01797 Eigenvalues --- 0.02675 0.02681 0.02681 0.03753 0.04003 Eigenvalues --- 0.04646 0.05189 0.05360 0.09106 0.09352 Eigenvalues --- 0.12722 0.13097 0.14210 0.15793 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.19877 0.21990 Eigenvalues --- 0.22000 0.24407 0.27234 0.28519 0.30085 Eigenvalues --- 0.36639 0.37203 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37248 0.37686 Eigenvalues --- 0.53930 0.685731000.000001000.000001000.00000 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=-7.33277604D-07. Quartic linear search produced a step of -0.00587. Iteration 1 RMS(Cart)= 0.00269707 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02847 0.00001 0.00000 0.00003 0.00003 2.02850 R2 2.03102 0.00000 0.00000 0.00002 0.00002 2.03104 R3 2.48761 0.00007 0.00000 0.00007 0.00007 2.48768 R4 2.03269 0.00001 0.00000 0.00007 0.00007 2.03275 R5 2.85314 0.00002 0.00000 0.00002 0.00002 2.85316 R6 2.04965 -0.00001 0.00000 -0.00002 -0.00002 2.04962 R7 2.05062 0.00004 0.00000 0.00015 0.00015 2.05078 R8 2.93962 -0.00007 0.00001 -0.00037 -0.00036 2.93926 R9 2.04965 -0.00001 0.00000 -0.00002 -0.00002 2.04962 R10 2.05062 0.00004 0.00000 0.00015 0.00015 2.05078 R11 2.85314 0.00002 0.00000 0.00002 0.00002 2.85316 R12 2.03269 0.00001 0.00000 0.00007 0.00007 2.03275 R13 2.48761 0.00007 0.00000 0.00007 0.00007 2.48768 R14 2.03102 0.00000 0.00000 0.00002 0.00002 2.03104 R15 2.02847 0.00001 0.00000 0.00003 0.00003 2.02850 A1 2.02972 -0.00003 0.00000 -0.00024 -0.00024 2.02947 A2 2.12694 0.00001 0.00000 0.00009 0.00009 2.12703 A3 2.12652 0.00002 0.00000 0.00015 0.00015 2.12668 A4 2.08635 -0.00002 0.00000 -0.00008 -0.00009 2.08627 A5 2.17115 0.00010 0.00000 0.00055 0.00054 2.17170 A6 2.02564 -0.00008 0.00000 -0.00046 -0.00046 2.02518 A7 1.91046 -0.00004 -0.00001 -0.00020 -0.00021 1.91025 A8 1.91784 -0.00002 0.00000 -0.00023 -0.00023 1.91761 A9 1.96130 0.00004 0.00000 0.00021 0.00022 1.96151 A10 1.88453 -0.00002 0.00000 -0.00047 -0.00047 1.88406 A11 1.89801 0.00003 0.00000 0.00041 0.00041 1.89842 A12 1.89001 0.00001 0.00000 0.00026 0.00026 1.89027 A13 1.89801 0.00003 0.00000 0.00041 0.00041 1.89842 A14 1.89001 0.00001 0.00000 0.00026 0.00026 1.89027 A15 1.96130 0.00004 0.00000 0.00021 0.00022 1.96151 A16 1.88453 -0.00002 0.00000 -0.00047 -0.00047 1.88406 A17 1.91046 -0.00004 -0.00001 -0.00020 -0.00021 1.91025 A18 1.91784 -0.00002 0.00000 -0.00023 -0.00023 1.91761 A19 2.02564 -0.00008 0.00000 -0.00046 -0.00046 2.02518 A20 2.17115 0.00010 0.00000 0.00055 0.00054 2.17170 A21 2.08635 -0.00002 0.00000 -0.00008 -0.00009 2.08627 A22 2.12652 0.00002 0.00000 0.00015 0.00015 2.12668 A23 2.12694 0.00001 0.00000 0.00009 0.00009 2.12703 A24 2.02972 -0.00003 0.00000 -0.00024 -0.00024 2.02947 D1 -0.00387 -0.00001 0.00001 -0.00033 -0.00033 -0.00420 D2 3.12813 -0.00002 -0.00005 -0.00032 -0.00036 3.12777 D3 3.13341 0.00001 0.00004 0.00016 0.00020 3.13361 D4 -0.01777 0.00000 -0.00001 0.00017 0.00016 -0.01761 D5 0.20294 0.00003 0.00001 -0.00166 -0.00165 0.20128 D6 2.26968 -0.00003 0.00001 -0.00250 -0.00249 2.26719 D7 -1.90780 0.00000 0.00001 -0.00219 -0.00218 -1.90998 D8 -2.94794 0.00003 -0.00004 -0.00164 -0.00169 -2.94963 D9 -0.88120 -0.00003 -0.00004 -0.00248 -0.00252 -0.88372 D10 1.22451 -0.00001 -0.00004 -0.00217 -0.00221 1.22230 D11 3.05710 -0.00001 0.00002 -0.00303 -0.00300 3.05410 D12 1.01346 -0.00001 0.00002 -0.00284 -0.00281 1.01064 D13 -1.10821 -0.00001 0.00002 -0.00286 -0.00284 -1.11105 D14 0.93923 0.00000 0.00003 -0.00320 -0.00317 0.93606 D15 -1.10442 -0.00001 0.00003 -0.00301 -0.00298 -1.10739 D16 3.05710 -0.00001 0.00002 -0.00303 -0.00300 3.05410 D17 -1.10442 -0.00001 0.00003 -0.00301 -0.00298 -1.10739 D18 3.13512 -0.00001 0.00002 -0.00281 -0.00279 3.13233 D19 1.01346 -0.00001 0.00002 -0.00284 -0.00281 1.01064 D20 1.22451 -0.00001 -0.00004 -0.00217 -0.00221 1.22230 D21 -1.90780 0.00000 0.00001 -0.00219 -0.00218 -1.90998 D22 -2.94794 0.00003 -0.00004 -0.00164 -0.00169 -2.94963 D23 0.20294 0.00003 0.00001 -0.00166 -0.00165 0.20128 D24 -0.88120 -0.00003 -0.00004 -0.00248 -0.00252 -0.88372 D25 2.26968 -0.00003 0.00001 -0.00250 -0.00249 2.26719 D26 -0.01777 0.00000 -0.00001 0.00017 0.00016 -0.01761 D27 3.12813 -0.00002 -0.00005 -0.00032 -0.00036 3.12777 D28 3.13341 0.00001 0.00004 0.00016 0.00020 3.13361 D29 -0.00387 -0.00001 0.00001 -0.00033 -0.00033 -0.00420 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008228 0.001800 NO RMS Displacement 0.002696 0.001200 NO Predicted change in Energy=-3.669578D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078031 0.138181 -0.058380 2 1 0 -0.008981 -0.001605 1.003671 3 1 0 0.730224 0.674428 -0.521324 4 6 0 -1.093948 -0.324960 -0.755797 5 1 0 -1.879374 -0.863108 -0.255195 6 6 0 -1.258046 -0.147187 -2.246113 7 1 0 -0.332842 0.229074 -2.668978 8 1 0 -1.473029 -1.104277 -2.710303 9 6 0 -2.408047 0.837693 -2.602134 10 1 0 -2.416764 0.990566 -3.675886 11 1 0 -2.197834 1.792029 -2.130155 12 6 0 -3.758252 0.330667 -2.155545 13 1 0 -3.929629 0.316405 -1.093694 14 6 0 -4.701952 -0.090780 -2.970891 15 1 0 -4.573286 -0.086096 -4.037933 16 1 0 -5.643991 -0.455014 -2.607358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073434 0.000000 3 H 1.074781 1.824570 0.000000 4 C 1.316426 2.092234 2.093169 0.000000 5 H 2.070302 2.413566 3.040533 1.075686 0.000000 6 C 2.502008 3.484603 2.757384 1.509825 2.205073 7 H 2.624578 3.694110 2.437389 2.132251 3.067730 8 H 3.243827 4.141609 3.579071 2.138020 2.500167 9 C 3.519797 4.411550 3.768975 2.547072 2.946242 10 H 4.391193 5.355379 4.467073 3.465165 3.927597 11 H 3.394264 4.222448 3.522909 2.754826 3.265983 12 C 4.240186 4.914070 4.789078 3.080204 2.926877 13 H 3.992298 4.457752 4.708504 2.926877 2.509557 14 C 5.469532 6.150535 6.007866 4.240186 3.992298 15 H 6.007866 6.801308 6.408756 4.789078 4.708504 16 H 6.150535 6.708089 6.801308 4.914070 4.457752 6 7 8 9 10 6 C 0.000000 7 H 1.084615 0.000000 8 H 1.085224 1.754867 0.000000 9 C 1.555391 2.163645 2.158056 0.000000 10 H 2.163645 2.436486 2.492259 1.084615 0.000000 11 H 2.158056 2.492259 3.041464 1.085224 1.754867 12 C 2.547072 3.465165 2.754826 1.509825 2.132251 13 H 2.946242 3.927597 3.265983 2.205073 3.067730 14 C 3.519797 4.391193 3.394264 2.502008 2.624578 15 H 3.768975 4.467073 3.522909 2.757384 2.437389 16 H 4.411550 5.355379 4.222448 3.484603 3.694110 11 12 13 14 15 11 H 0.000000 12 C 2.138020 0.000000 13 H 2.500167 1.075686 0.000000 14 C 3.243827 1.316426 2.070302 0.000000 15 H 3.579071 2.093169 3.040533 1.074781 0.000000 16 H 4.141609 2.092234 2.413566 1.073434 1.824570 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 -0.385349 2.707481 -0.366281 2 1 0 -0.383062 3.332098 -1.239270 3 1 0 -0.194861 3.198448 0.570640 4 6 0 -0.612916 1.412886 -0.438497 5 1 0 -0.806666 0.961124 -1.395300 6 6 0 -0.612916 0.478691 0.747610 7 1 0 -0.602827 1.058639 1.664097 8 1 0 -1.515708 -0.123518 0.742840 9 6 0 0.612916 -0.478691 0.747610 10 1 0 0.602827 -1.058639 1.664097 11 1 0 1.515708 0.123518 0.742840 12 6 0 0.612916 -1.412886 -0.438497 13 1 0 0.806666 -0.961124 -1.395300 14 6 0 0.385349 -2.707481 -0.366281 15 1 0 0.194861 -3.198448 0.570640 16 1 0 0.383062 -3.332098 -1.239270 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9373064 1.6562493 1.5526028 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 216.4651251484 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 (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (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) = -231.691530347 A.U. after 9 cycles Convg = 0.2933D-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 -0.000007621 0.000007140 -0.000008710 2 1 -0.000003805 -0.000007550 -0.000003248 3 1 -0.000003461 -0.000000334 -0.000003899 4 6 0.000008435 -0.000014355 0.000025836 5 1 0.000001605 0.000006039 0.000003518 6 6 -0.000034684 0.000034315 -0.000032751 7 1 0.000002106 0.000002849 -0.000000223 8 1 0.000000759 0.000000568 0.000007160 9 6 0.000053989 -0.000023169 0.000001226 10 1 -0.000000048 -0.000001661 -0.000003137 11 1 -0.000006061 -0.000003629 0.000001500 12 6 -0.000029457 0.000002218 0.000008491 13 1 -0.000001931 -0.000006227 -0.000002985 14 6 0.000012983 -0.000004044 -0.000000047 15 1 0.000004817 0.000001117 0.000001684 16 1 0.000002374 0.000006725 0.000005583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053989 RMS 0.000014154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048083 RMS 0.000008207 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 Trust test= 9.65D-01 RLast= 1.17D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00152 0.00237 0.00323 0.01253 0.01819 Eigenvalues --- 0.02681 0.02681 0.02690 0.03748 0.04000 Eigenvalues --- 0.04678 0.05233 0.05358 0.09035 0.09110 Eigenvalues --- 0.12725 0.13162 0.14818 0.15818 0.16000 Eigenvalues --- 0.16000 0.16000 0.16038 0.20201 0.21990 Eigenvalues --- 0.22000 0.24483 0.26390 0.28519 0.30289 Eigenvalues --- 0.36657 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37246 0.37311 0.37748 Eigenvalues --- 0.53930 0.697061000.000001000.000001000.00000 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=-1.95782577D-08. Quartic linear search produced a step of -0.03330. Iteration 1 RMS(Cart)= 0.00008558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02850 0.00000 0.00000 -0.00001 -0.00001 2.02849 R2 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R3 2.48768 -0.00002 0.00000 -0.00002 -0.00002 2.48766 R4 2.03275 0.00000 0.00000 0.00000 -0.00001 2.03275 R5 2.85316 0.00001 0.00000 0.00006 0.00006 2.85321 R6 2.04962 0.00000 0.00000 0.00000 0.00000 2.04963 R7 2.05078 0.00000 -0.00001 0.00000 -0.00001 2.05077 R8 2.93926 -0.00005 0.00001 -0.00019 -0.00018 2.93908 R9 2.04962 0.00000 0.00000 0.00000 0.00000 2.04963 R10 2.05078 0.00000 -0.00001 0.00000 -0.00001 2.05077 R11 2.85316 0.00001 0.00000 0.00006 0.00006 2.85321 R12 2.03275 0.00000 0.00000 0.00000 -0.00001 2.03275 R13 2.48768 -0.00002 0.00000 -0.00002 -0.00002 2.48766 R14 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R15 2.02850 0.00000 0.00000 -0.00001 -0.00001 2.02849 A1 2.02947 0.00001 0.00001 0.00004 0.00005 2.02952 A2 2.12703 -0.00001 0.00000 -0.00003 -0.00004 2.12699 A3 2.12668 0.00000 -0.00001 -0.00001 -0.00001 2.12666 A4 2.08627 0.00000 0.00000 0.00000 0.00000 2.08627 A5 2.17170 -0.00001 -0.00002 -0.00003 -0.00005 2.17165 A6 2.02518 0.00001 0.00002 0.00003 0.00005 2.02523 A7 1.91025 0.00000 0.00001 -0.00002 -0.00001 1.91024 A8 1.91761 -0.00001 0.00001 -0.00006 -0.00006 1.91755 A9 1.96151 0.00000 -0.00001 0.00002 0.00001 1.96153 A10 1.88406 0.00000 0.00002 0.00000 0.00001 1.88408 A11 1.89842 0.00000 -0.00001 0.00002 0.00000 1.89842 A12 1.89027 0.00000 -0.00001 0.00005 0.00004 1.89031 A13 1.89842 0.00000 -0.00001 0.00002 0.00000 1.89842 A14 1.89027 0.00000 -0.00001 0.00005 0.00004 1.89031 A15 1.96151 0.00000 -0.00001 0.00002 0.00001 1.96153 A16 1.88406 0.00000 0.00002 0.00000 0.00001 1.88408 A17 1.91025 0.00000 0.00001 -0.00002 -0.00001 1.91024 A18 1.91761 -0.00001 0.00001 -0.00006 -0.00006 1.91755 A19 2.02518 0.00001 0.00002 0.00003 0.00005 2.02523 A20 2.17170 -0.00001 -0.00002 -0.00003 -0.00005 2.17165 A21 2.08627 0.00000 0.00000 0.00000 0.00000 2.08627 A22 2.12668 0.00000 -0.00001 -0.00001 -0.00001 2.12666 A23 2.12703 -0.00001 0.00000 -0.00003 -0.00004 2.12699 A24 2.02947 0.00001 0.00001 0.00004 0.00005 2.02952 D1 -0.00420 0.00001 0.00001 0.00021 0.00022 -0.00398 D2 3.12777 0.00000 0.00001 0.00010 0.00011 3.12788 D3 3.13361 0.00000 -0.00001 0.00009 0.00008 3.13369 D4 -0.01761 0.00000 -0.00001 -0.00002 -0.00002 -0.01763 D5 0.20128 0.00000 0.00006 0.00001 0.00006 0.20134 D6 2.26719 0.00000 0.00008 -0.00004 0.00004 2.26723 D7 -1.90998 0.00000 0.00007 -0.00001 0.00006 -1.90992 D8 -2.94963 0.00000 0.00006 -0.00010 -0.00004 -2.94967 D9 -0.88372 0.00000 0.00008 -0.00015 -0.00006 -0.88379 D10 1.22230 0.00000 0.00007 -0.00012 -0.00005 1.22225 D11 3.05410 0.00000 0.00010 -0.00014 -0.00004 3.05406 D12 1.01064 0.00000 0.00009 -0.00017 -0.00008 1.01056 D13 -1.11105 0.00000 0.00009 -0.00014 -0.00004 -1.11109 D14 0.93606 0.00000 0.00011 -0.00014 -0.00004 0.93603 D15 -1.10739 0.00000 0.00010 -0.00017 -0.00008 -1.10747 D16 3.05410 0.00000 0.00010 -0.00014 -0.00004 3.05406 D17 -1.10739 0.00000 0.00010 -0.00017 -0.00008 -1.10747 D18 3.13233 0.00000 0.00009 -0.00021 -0.00011 3.13222 D19 1.01064 0.00000 0.00009 -0.00017 -0.00008 1.01056 D20 1.22230 0.00000 0.00007 -0.00012 -0.00005 1.22225 D21 -1.90998 0.00000 0.00007 -0.00001 0.00006 -1.90992 D22 -2.94963 0.00000 0.00006 -0.00010 -0.00004 -2.94967 D23 0.20128 0.00000 0.00006 0.00001 0.00006 0.20134 D24 -0.88372 0.00000 0.00008 -0.00015 -0.00006 -0.88379 D25 2.26719 0.00000 0.00008 -0.00004 0.00004 2.26723 D26 -0.01761 0.00000 -0.00001 -0.00002 -0.00002 -0.01763 D27 3.12777 0.00000 0.00001 0.00010 0.00011 3.12788 D28 3.13361 0.00000 -0.00001 0.00009 0.00008 3.13369 D29 -0.00420 0.00001 0.00001 0.00021 0.00022 -0.00398 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000268 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-1.021031D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0748 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0757 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5098 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0846 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0852 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5554 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0846 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0852 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5098 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0757 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2803 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8698 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8495 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.5342 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.4292 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.0345 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.4492 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.8707 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.3865 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9489 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.7714 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3044 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.7714 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3044 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.3865 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.9489 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.4492 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.8707 -DE/DX = 0.0 ! ! A19 A(9,12,13) 116.0345 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.4292 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5342 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8495 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8698 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2803 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.2406 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.2079 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.5426 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -1.0089 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 11.5326 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 129.9004 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -109.4335 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -169.0014 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -50.6336 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 70.0325 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 174.987 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 57.9055 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -63.6585 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 53.6325 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -63.449 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 174.987 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -63.449 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 179.4695 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 57.9055 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 70.0325 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -109.4335 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -169.0014 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 11.5326 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -50.6336 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 129.9004 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0089 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.2079 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.5426 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.2406 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078031 0.138181 -0.058380 2 1 0 -0.008981 -0.001605 1.003671 3 1 0 0.730224 0.674428 -0.521324 4 6 0 -1.093948 -0.324960 -0.755797 5 1 0 -1.879374 -0.863108 -0.255195 6 6 0 -1.258046 -0.147187 -2.246113 7 1 0 -0.332842 0.229074 -2.668978 8 1 0 -1.473029 -1.104277 -2.710303 9 6 0 -2.408047 0.837693 -2.602134 10 1 0 -2.416764 0.990566 -3.675886 11 1 0 -2.197834 1.792029 -2.130155 12 6 0 -3.758252 0.330667 -2.155545 13 1 0 -3.929629 0.316405 -1.093694 14 6 0 -4.701952 -0.090780 -2.970891 15 1 0 -4.573286 -0.086096 -4.037933 16 1 0 -5.643991 -0.455014 -2.607358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073434 0.000000 3 H 1.074781 1.824570 0.000000 4 C 1.316426 2.092234 2.093169 0.000000 5 H 2.070302 2.413566 3.040533 1.075686 0.000000 6 C 2.502008 3.484603 2.757384 1.509825 2.205073 7 H 2.624578 3.694110 2.437389 2.132251 3.067730 8 H 3.243827 4.141609 3.579071 2.138020 2.500167 9 C 3.519797 4.411550 3.768975 2.547072 2.946242 10 H 4.391193 5.355379 4.467073 3.465165 3.927597 11 H 3.394264 4.222448 3.522909 2.754826 3.265983 12 C 4.240186 4.914070 4.789078 3.080204 2.926877 13 H 3.992298 4.457752 4.708504 2.926877 2.509557 14 C 5.469532 6.150535 6.007866 4.240186 3.992298 15 H 6.007866 6.801308 6.408756 4.789078 4.708504 16 H 6.150535 6.708089 6.801308 4.914070 4.457752 6 7 8 9 10 6 C 0.000000 7 H 1.084615 0.000000 8 H 1.085224 1.754867 0.000000 9 C 1.555391 2.163645 2.158056 0.000000 10 H 2.163645 2.436486 2.492259 1.084615 0.000000 11 H 2.158056 2.492259 3.041464 1.085224 1.754867 12 C 2.547072 3.465165 2.754826 1.509825 2.132251 13 H 2.946242 3.927597 3.265983 2.205073 3.067730 14 C 3.519797 4.391193 3.394264 2.502008 2.624578 15 H 3.768975 4.467073 3.522909 2.757384 2.437389 16 H 4.411550 5.355379 4.222448 3.484603 3.694110 11 12 13 14 15 11 H 0.000000 12 C 2.138020 0.000000 13 H 2.500167 1.075686 0.000000 14 C 3.243827 1.316426 2.070302 0.000000 15 H 3.579071 2.093169 3.040533 1.074781 0.000000 16 H 4.141609 2.092234 2.413566 1.073434 1.824570 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 -0.385349 2.707481 -0.366281 2 1 0 -0.383062 3.332098 -1.239270 3 1 0 -0.194861 3.198448 0.570640 4 6 0 -0.612916 1.412886 -0.438497 5 1 0 -0.806666 0.961124 -1.395300 6 6 0 -0.612916 0.478691 0.747610 7 1 0 -0.602827 1.058639 1.664097 8 1 0 -1.515708 -0.123518 0.742840 9 6 0 0.612916 -0.478691 0.747610 10 1 0 0.602827 -1.058639 1.664097 11 1 0 1.515708 0.123518 0.742840 12 6 0 0.612916 -1.412886 -0.438497 13 1 0 0.806666 -0.961124 -1.395300 14 6 0 0.385349 -2.707481 -0.366281 15 1 0 0.194861 -3.198448 0.570640 16 1 0 0.383062 -3.332098 -1.239270 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9373064 1.6562493 1.5526028 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17194 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97617 -0.86653 Alpha occ. eigenvalues -- -0.77538 -0.73717 -0.65877 -0.64044 -0.61205 Alpha occ. eigenvalues -- -0.56500 -0.55840 -0.53459 -0.50902 -0.47434 Alpha occ. eigenvalues -- -0.45905 -0.37322 -0.35203 Alpha virt. eigenvalues -- 0.18511 0.18929 0.28323 0.29464 0.31106 Alpha virt. eigenvalues -- 0.32004 0.33532 0.34623 0.36224 0.37544 Alpha virt. eigenvalues -- 0.38047 0.39773 0.45083 0.49786 0.52815 Alpha virt. eigenvalues -- 0.58398 0.61658 0.85083 0.89121 0.94309 Alpha virt. eigenvalues -- 0.94643 0.98750 1.01037 1.02239 1.03407 Alpha virt. eigenvalues -- 1.09216 1.09384 1.11381 1.11961 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20942 1.28288 1.30802 1.33160 Alpha virt. eigenvalues -- 1.34871 1.37779 1.39429 1.41412 1.43200 Alpha virt. eigenvalues -- 1.43665 1.45673 1.63142 1.64854 1.67815 Alpha virt. eigenvalues -- 1.72741 1.76909 1.99120 2.09024 2.35748 Alpha virt. eigenvalues -- 2.49753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196539 0.396482 0.399736 0.541330 -0.041778 -0.081020 2 H 0.396482 0.466162 -0.021696 -0.051304 -0.001997 0.002588 3 H 0.399736 -0.021696 0.469893 -0.054863 0.002280 -0.001877 4 C 0.541330 -0.051304 -0.054863 5.292903 0.398313 0.269551 5 H -0.041778 -0.001997 0.002280 0.398313 0.454066 -0.038327 6 C -0.081020 0.002588 -0.001877 0.269551 -0.038327 5.452892 7 H 0.001130 0.000060 0.002309 -0.050739 0.002160 0.391613 8 H 0.001475 -0.000060 0.000056 -0.046026 -0.000702 0.382226 9 C 0.000613 -0.000067 0.000052 -0.089707 -0.000601 0.249731 10 H -0.000035 0.000001 -0.000002 0.003775 -0.000032 -0.039381 11 H 0.001358 -0.000012 0.000085 -0.000134 0.000242 -0.048024 12 C 0.000114 0.000002 0.000000 0.000237 0.001726 -0.089707 13 H 0.000110 -0.000002 0.000000 0.001726 0.000276 -0.000601 14 C 0.000000 0.000000 0.000000 0.000114 0.000110 0.000613 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 16 H 0.000000 0.000000 0.000000 0.000002 -0.000002 -0.000067 7 8 9 10 11 12 1 C 0.001130 0.001475 0.000613 -0.000035 0.001358 0.000114 2 H 0.000060 -0.000060 -0.000067 0.000001 -0.000012 0.000002 3 H 0.002309 0.000056 0.000052 -0.000002 0.000085 0.000000 4 C -0.050739 -0.046026 -0.089707 0.003775 -0.000134 0.000237 5 H 0.002160 -0.000702 -0.000601 -0.000032 0.000242 0.001726 6 C 0.391613 0.382226 0.249731 -0.039381 -0.048024 -0.089707 7 H 0.496399 -0.022054 -0.039381 -0.002238 -0.000590 0.003775 8 H -0.022054 0.503026 -0.048024 -0.000590 0.003401 -0.000134 9 C -0.039381 -0.048024 5.452892 0.391613 0.382226 0.269551 10 H -0.002238 -0.000590 0.391613 0.496399 -0.022054 -0.050739 11 H -0.000590 0.003401 0.382226 -0.022054 0.503026 -0.046026 12 C 0.003775 -0.000134 0.269551 -0.050739 -0.046026 5.292903 13 H -0.000032 0.000242 -0.038327 0.002160 -0.000702 0.398313 14 C -0.000035 0.001358 -0.081020 0.001130 0.001475 0.541330 15 H -0.000002 0.000085 -0.001877 0.002309 0.000056 -0.054863 16 H 0.000001 -0.000012 0.002588 0.000060 -0.000060 -0.051304 13 14 15 16 1 C 0.000110 0.000000 0.000000 0.000000 2 H -0.000002 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.001726 0.000114 0.000000 0.000002 5 H 0.000276 0.000110 0.000000 -0.000002 6 C -0.000601 0.000613 0.000052 -0.000067 7 H -0.000032 -0.000035 -0.000002 0.000001 8 H 0.000242 0.001358 0.000085 -0.000012 9 C -0.038327 -0.081020 -0.001877 0.002588 10 H 0.002160 0.001130 0.002309 0.000060 11 H -0.000702 0.001475 0.000056 -0.000060 12 C 0.398313 0.541330 -0.054863 -0.051304 13 H 0.454066 -0.041778 0.002280 -0.001997 14 C -0.041778 5.196539 0.399736 0.396482 15 H 0.002280 0.399736 0.469893 -0.021696 16 H -0.001997 0.396482 -0.021696 0.466162 Mulliken atomic charges: 1 1 C -0.416055 2 H 0.209843 3 H 0.204026 4 C -0.215178 5 H 0.224267 6 C -0.450261 7 H 0.217625 8 H 0.225733 9 C -0.450261 10 H 0.217625 11 H 0.225733 12 C -0.215178 13 H 0.224267 14 C -0.416055 15 H 0.204026 16 H 0.209843 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002186 2 H 0.000000 3 H 0.000000 4 C 0.009088 5 H 0.000000 6 C -0.006902 7 H 0.000000 8 H 0.000000 9 C -0.006902 10 H 0.000000 11 H 0.000000 12 C 0.009088 13 H 0.000000 14 C -0.002186 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 815.8909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1281 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3067 YY= -38.0566 ZZ= -36.5658 XY= 1.4267 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3304 YY= 0.9198 ZZ= 2.4106 XY= 1.4267 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6796 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9058 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0984 XYZ= 1.0484 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -135.4707 YYYY= -798.0986 ZZZZ= -147.2969 XXXY= 97.9138 XXXZ= 0.0000 YYYX= 93.9822 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -187.0395 XXZZ= -48.6071 YYZZ= -150.4755 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 25.3063 N-N= 2.164651251484D+02 E-N=-9.711170885229D+02 KE= 2.312813423508D+02 Symmetry A KE= 1.167038105574D+02 Symmetry B KE= 1.145775317933D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 C,4,B5,1,A4,3,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 C,6,B8,4,A7,1,D6,0 H,9,B9,6,A8,4,D7,0 H,9,B10,6,A9,4,D8,0 C,9,B11,6,A10,4,D9,0 H,12,B12,9,A11,6,D10,0 C,12,B13,9,A12,6,D11,0 H,14,B14,12,A13,9,D12,0 H,14,B15,12,A14,9,D13,0 Variables: B1=1.0734344 B2=1.07478115 B3=1.3164256 B4=1.07568601 B5=1.50982531 B6=1.08461473 B7=1.08522427 B8=1.55539105 B9=1.08461473 B10=1.08522427 B11=1.50982531 B12=1.07568601 B13=1.3164256 B14=1.07478115 B15=1.0734344 A1=116.28033465 A2=121.84952849 A3=119.53419845 A4=124.42917819 A5=109.4492188 A6=109.87068734 A7=112.38648376 A8=108.7713899 A9=108.30443249 A10=112.38648376 A11=116.0345036 A12=124.42917819 A13=121.84952849 A14=121.86980698 D1=-179.79469842 D2=179.54261555 D3=-1.0088642 D4=11.532565 D5=129.90043691 D6=-109.43354134 D7=174.98699241 D8=57.90548587 D9=-63.65849815 D10=70.03245205 D11=-109.43354134 D12=-1.0088642 D13=179.20789332 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|10-Feb-2011|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.0780314295,0.1381808 6,-0.0583799788|H,-0.0089809076,-0.0016051493,1.0036714853|H,0.7302237 468,0.6744283281,-0.5213235402|C,-1.0939479057,-0.3249596722,-0.755797 2951|H,-1.8793740898,-0.8631079882,-0.2551951726|C,-1.2580458508,-0.14 71867729,-2.2461130781|H,-0.3328418719,0.2290741025,-2.6689776596|H,-1 .4730288616,-1.1042769683,-2.710303108|C,-2.4080465798,0.8376932443,-2 .6021341566|H,-2.4167639247,0.9905661734,-3.6758859802|H,-2.1978336432 ,1.792029436,-2.1301546282|C,-3.7582519096,0.3306667261,-2.1555446926| H,-3.9296287773,0.3164045429,-1.0936939756|C,-4.7019518461,-0.09077956 74,-2.9708911244|H,-4.5732862885,-0.086095598,-4.0379327135|H,-5.64399 12416,-0.455013919,-2.6073577287||Version=IA32W-G03RevE.01|State=1-A|H F=-231.6915303|RMSD=2.933e-009|RMSF=1.415e-005|Thermal=0.|Dipole=0.025 2079,0.0145538,-0.0411644|PG=C02 [X(C6H10)]||@ A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Job cpu time: 0 days 0 hours 2 minutes 37.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 10 14:56:00 2011.