Entering Link 1 = C:\G03W\l1.exe PID= 1616. 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 17-Mar-2011 ****************************************** %chk=APPHEXADIENE.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 C 3 B4 2 A3 1 D2 0 C 4 B5 1 A4 2 D3 0 H 1 B6 4 A5 6 D4 0 H 1 B7 4 A6 6 D5 0 H 2 B8 1 A7 4 D6 0 H 2 B9 1 A8 4 D7 0 H 3 B10 2 A9 1 D8 0 H 4 B11 1 A10 2 D9 0 H 5 B12 3 A11 2 D10 0 H 5 B13 3 A12 2 D11 0 H 6 B14 4 A13 1 D12 0 H 6 B15 4 A14 1 D13 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.3552 B5 1.3552 B6 1.07 B7 1.07 B8 1.07 B9 1.07 B10 1.07 B11 1.07 B12 1.07 B13 1.07 B14 1.07 B15 1.07 A1 109.47122 A2 109.47122 A3 120. A4 120. A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. D1 -180. D2 150. D3 -150. D4 90. D5 -30. D6 60. D7 -60. D8 -30. D9 30. D10 180. D11 0. D12 -180. D13 0. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,4) 1.54 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,8) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,9) 1.07 estimate D2E/DX2 ! ! R7 R(2,10) 1.07 estimate D2E/DX2 ! ! R8 R(3,5) 1.3552 estimate D2E/DX2 ! ! R9 R(3,11) 1.07 estimate D2E/DX2 ! ! R10 R(4,6) 1.3552 estimate D2E/DX2 ! ! R11 R(4,12) 1.07 estimate D2E/DX2 ! ! R12 R(5,13) 1.07 estimate D2E/DX2 ! ! R13 R(5,14) 1.07 estimate D2E/DX2 ! ! R14 R(6,15) 1.07 estimate D2E/DX2 ! ! R15 R(6,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(4,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,9) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,10) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,9) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,10) 109.4712 estimate D2E/DX2 ! ! A12 A(9,2,10) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,5) 120.0 estimate D2E/DX2 ! ! A14 A(2,3,11) 120.0 estimate D2E/DX2 ! ! A15 A(5,3,11) 120.0 estimate D2E/DX2 ! ! A16 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A17 A(1,4,12) 120.0 estimate D2E/DX2 ! ! A18 A(6,4,12) 120.0 estimate D2E/DX2 ! ! A19 A(3,5,13) 120.0 estimate D2E/DX2 ! ! A20 A(3,5,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,5,14) 120.0 estimate D2E/DX2 ! ! A22 A(4,6,15) 120.0 estimate D2E/DX2 ! ! A23 A(4,6,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,6,16) 120.0 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(4,1,2,9) 60.0 estimate D2E/DX2 ! ! D3 D(4,1,2,10) -60.0 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(7,1,2,9) 180.0 estimate D2E/DX2 ! ! D6 D(7,1,2,10) 60.0 estimate D2E/DX2 ! ! D7 D(8,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(8,1,2,9) -60.0 estimate D2E/DX2 ! ! D9 D(8,1,2,10) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,4,6) -150.0 estimate D2E/DX2 ! ! D11 D(2,1,4,12) 30.0 estimate D2E/DX2 ! ! D12 D(7,1,4,6) 90.0 estimate D2E/DX2 ! ! D13 D(7,1,4,12) -90.0 estimate D2E/DX2 ! ! D14 D(8,1,4,6) -30.0 estimate D2E/DX2 ! ! D15 D(8,1,4,12) 150.0 estimate D2E/DX2 ! ! D16 D(1,2,3,5) 150.0 estimate D2E/DX2 ! ! D17 D(1,2,3,11) -30.0 estimate D2E/DX2 ! ! D18 D(9,2,3,5) -90.0 estimate D2E/DX2 ! ! D19 D(9,2,3,11) 90.0 estimate D2E/DX2 ! ! D20 D(10,2,3,5) 30.0 estimate D2E/DX2 ! ! D21 D(10,2,3,11) -150.0 estimate D2E/DX2 ! ! D22 D(2,3,5,13) 180.0 estimate D2E/DX2 ! ! D23 D(2,3,5,14) 0.0 estimate D2E/DX2 ! ! D24 D(11,3,5,13) 0.0 estimate D2E/DX2 ! ! D25 D(11,3,5,14) -180.0 estimate D2E/DX2 ! ! D26 D(1,4,6,15) 180.0 estimate D2E/DX2 ! ! D27 D(1,4,6,16) 0.0 estimate D2E/DX2 ! ! D28 D(12,4,6,15) 0.0 estimate D2E/DX2 ! ! D29 D(12,4,6,16) 180.0 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 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 6 0 -1.451926 0.000000 -0.513333 5 6 0 1.751973 0.586819 3.237471 6 6 0 -1.751973 -0.586819 -1.697471 7 1 0 0.504403 0.873651 -0.356667 8 1 0 0.504403 -0.873651 -0.356667 9 1 0 -0.504403 -0.873651 1.896667 10 1 0 -0.504403 0.873651 1.896667 11 1 0 2.223829 -0.463324 1.475062 12 1 0 -2.223829 0.463324 0.064938 13 1 0 2.760779 0.586819 3.594138 14 1 0 0.980070 1.050142 3.815742 15 1 0 -2.760779 -0.586819 -2.054138 16 1 0 -0.980070 -1.050142 -2.275742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 1.540000 2.514809 3.875582 0.000000 5 C 3.727598 2.509019 1.355200 4.967682 0.000000 6 C 2.509019 3.727598 4.967682 1.355200 6.165121 7 H 1.070000 2.148263 2.732978 2.148263 3.815302 8 H 1.070000 2.148263 2.732978 2.148263 4.075197 9 H 2.148263 1.070000 2.148263 2.732978 3.003658 10 H 2.148263 1.070000 2.148263 2.732978 2.640315 11 H 2.708485 2.272510 1.070000 4.204707 2.105120 12 H 2.272510 2.708485 4.204707 1.070000 5.087949 13 H 4.569911 3.490808 2.105120 5.912915 1.070000 14 H 4.077159 2.691159 2.105120 5.075263 1.070000 15 H 3.490808 4.569911 5.912915 2.105120 7.052906 16 H 2.691159 4.077159 5.075263 2.105120 6.367042 6 7 8 9 10 6 C 0.000000 7 H 3.003658 0.000000 8 H 2.640315 1.747303 0.000000 9 H 3.815302 3.024610 2.468846 0.000000 10 H 4.075197 2.468846 3.024610 1.747303 0.000000 11 H 5.087949 2.845902 2.545589 2.790944 3.067328 12 H 2.105120 2.790944 3.067328 2.845902 2.545589 13 H 7.052906 4.558768 4.778395 3.959267 3.691218 14 H 6.367042 4.203142 4.619116 3.096368 2.432624 15 H 1.070000 3.959267 3.691218 4.558768 4.778395 16 H 1.070000 3.096368 2.432624 4.203142 4.619116 11 12 13 14 15 11 H 0.000000 12 H 4.756972 0.000000 13 H 2.425200 6.108749 0.000000 14 H 3.052261 4.967682 1.853294 0.000000 15 H 6.108749 2.425200 7.985490 7.150461 0.000000 16 H 4.967682 3.052261 7.150461 6.734948 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.770000 2 6 0 0.000000 0.000000 0.770000 3 6 0 1.451926 0.000000 1.283333 4 6 0 -1.451926 0.000000 -1.283333 5 6 0 1.751973 0.586819 2.467471 6 6 0 -1.751973 -0.586819 -2.467471 7 1 0 0.504403 0.873651 -1.126667 8 1 0 0.504403 -0.873651 -1.126667 9 1 0 -0.504403 -0.873651 1.126667 10 1 0 -0.504403 0.873651 1.126667 11 1 0 2.223829 -0.463324 0.705062 12 1 0 -2.223829 0.463324 -0.705062 13 1 0 2.760779 0.586819 2.824138 14 1 0 0.980070 1.050142 3.045742 15 1 0 -2.760779 -0.586819 -2.824138 16 1 0 -0.980070 -1.050142 -3.045742 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753042 1.3077883 1.2564107 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 210.9458803112 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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) = -231.680294541 A.U. after 11 cycles Convg = 0.5560D-08 -V/T = 2.0024 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17775 -11.17767 -11.16606 -11.16587 -11.16000 Alpha occ. eigenvalues -- -11.15999 -1.09393 -1.04196 -0.97178 -0.85583 Alpha occ. eigenvalues -- -0.77345 -0.75196 -0.64559 -0.63883 -0.61240 Alpha occ. eigenvalues -- -0.57884 -0.55870 -0.52410 -0.50411 -0.49123 Alpha occ. eigenvalues -- -0.45671 -0.35517 -0.35105 Alpha virt. eigenvalues -- 0.17150 0.18763 0.28700 0.29418 0.29650 Alpha virt. eigenvalues -- 0.31809 0.32573 0.34126 0.36496 0.38612 Alpha virt. eigenvalues -- 0.38880 0.39510 0.45564 0.48310 0.51535 Alpha virt. eigenvalues -- 0.57147 0.57991 0.87976 0.90507 0.94503 Alpha virt. eigenvalues -- 0.96264 0.99667 0.99825 1.00956 1.03597 Alpha virt. eigenvalues -- 1.07069 1.09959 1.10139 1.10410 1.13376 Alpha virt. eigenvalues -- 1.19881 1.22898 1.28471 1.32257 1.33573 Alpha virt. eigenvalues -- 1.37416 1.38031 1.39345 1.41156 1.44614 Alpha virt. eigenvalues -- 1.45057 1.45400 1.61935 1.66986 1.68049 Alpha virt. eigenvalues -- 1.75404 1.76053 2.01746 2.04948 2.16767 Alpha virt. eigenvalues -- 2.57588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451121 0.235494 -0.079870 0.277539 0.002974 -0.085311 2 C 0.235494 5.451121 0.277539 -0.079870 -0.085311 0.002974 3 C -0.079870 0.277539 5.278820 0.004563 0.540405 -0.000074 4 C 0.277539 -0.079870 0.004563 5.278820 -0.000074 0.540405 5 C 0.002974 -0.085311 0.540405 -0.000074 5.213514 0.000000 6 C -0.085311 0.002974 -0.000074 0.540405 0.000000 5.213514 7 H 0.382889 -0.046820 0.000297 -0.045504 0.000133 -0.001327 8 H 0.392744 -0.044334 -0.001007 -0.045351 0.000064 -0.000133 9 H -0.046820 0.382889 -0.045504 0.000297 -0.001327 0.000133 10 H -0.044334 0.392744 -0.045351 -0.001007 -0.000133 0.000064 11 H -0.002282 -0.032422 0.398196 0.000020 -0.038773 0.000000 12 H -0.032422 -0.002282 0.000020 0.398196 0.000000 -0.038773 13 H -0.000074 0.002666 -0.051049 0.000000 0.393662 0.000000 14 H 0.000020 -0.001583 -0.054113 0.000000 0.400332 0.000000 15 H 0.002666 -0.000074 0.000000 -0.051049 0.000000 0.393662 16 H -0.001583 0.000020 0.000000 -0.054113 0.000000 0.400332 7 8 9 10 11 12 1 C 0.382889 0.392744 -0.046820 -0.044334 -0.002282 -0.032422 2 C -0.046820 -0.044334 0.382889 0.392744 -0.032422 -0.002282 3 C 0.000297 -0.001007 -0.045504 -0.045351 0.398196 0.000020 4 C -0.045504 -0.045351 0.000297 -0.001007 0.000020 0.398196 5 C 0.000133 0.000064 -0.001327 -0.000133 -0.038773 0.000000 6 C -0.001327 -0.000133 0.000133 0.000064 0.000000 -0.038773 7 H 0.492632 -0.022753 0.003303 -0.001510 0.000477 0.001060 8 H -0.022753 0.490198 -0.001510 0.003005 0.001669 0.001724 9 H 0.003303 -0.001510 0.492632 -0.022753 0.001060 0.000477 10 H -0.001510 0.003005 -0.022753 0.490198 0.001724 0.001669 11 H 0.000477 0.001669 0.001060 0.001724 0.446657 0.000001 12 H 0.001060 0.001724 0.000477 0.001669 0.000001 0.446657 13 H -0.000003 0.000001 -0.000059 0.000062 -0.001300 0.000000 14 H 0.000007 0.000001 0.000271 0.001584 0.001977 0.000000 15 H -0.000059 0.000062 -0.000003 0.000001 0.000000 -0.001300 16 H 0.000271 0.001584 0.000007 0.000001 0.000000 0.001977 13 14 15 16 1 C -0.000074 0.000020 0.002666 -0.001583 2 C 0.002666 -0.001583 -0.000074 0.000020 3 C -0.051049 -0.054113 0.000000 0.000000 4 C 0.000000 0.000000 -0.051049 -0.054113 5 C 0.393662 0.400332 0.000000 0.000000 6 C 0.000000 0.000000 0.393662 0.400332 7 H -0.000003 0.000007 -0.000059 0.000271 8 H 0.000001 0.000001 0.000062 0.001584 9 H -0.000059 0.000271 -0.000003 0.000007 10 H 0.000062 0.001584 0.000001 0.000001 11 H -0.001300 0.001977 0.000000 0.000000 12 H 0.000000 0.000000 -0.001300 0.001977 13 H 0.465117 -0.018968 0.000000 0.000000 14 H -0.018968 0.463262 0.000000 0.000000 15 H 0.000000 0.000000 0.465117 -0.018968 16 H 0.000000 0.000000 -0.018968 0.463262 Mulliken atomic charges: 1 1 C -0.452752 2 C -0.452752 3 C -0.222873 4 C -0.222873 5 C -0.425466 6 C -0.425466 7 H 0.236906 8 H 0.224036 9 H 0.236906 10 H 0.224036 11 H 0.222995 12 H 0.222995 13 H 0.209944 14 H 0.207209 15 H 0.209944 16 H 0.207209 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008190 2 C 0.008190 3 C 0.000122 4 C 0.000122 5 C -0.008312 6 C -0.008312 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 948.8990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.3028 YY= -40.8882 ZZ= -39.4442 XY= -1.4196 XZ= -0.9544 YZ= 2.2410 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9089 YY= -1.6765 ZZ= -0.2325 XY= -1.4196 XZ= -0.9544 YZ= 2.2410 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -449.8795 YYYY= -93.9607 ZZZZ= -741.2954 XXXY= -46.7270 XXXZ= -221.9845 YYYX= -46.5144 YYYZ= -69.5387 ZZZX= -242.1260 ZZZY= -33.3889 XXYY= -105.6693 XXZZ= -191.8071 YYZZ= -141.6896 XXYZ= -18.5733 YYXZ= -92.0661 ZZXY= -2.4476 N-N= 2.109458803112D+02 E-N=-9.599511009836D+02 KE= 2.311246842133D+02 Symmetry AG KE= 1.171338531147D+02 Symmetry AU KE= 1.139908310986D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.035222394 0.004090089 0.011526172 2 6 0.035222394 -0.004090089 -0.011526172 3 6 -0.010734061 0.029080544 0.052773712 4 6 0.010734061 -0.029080544 -0.052773712 5 6 -0.003625760 -0.024825506 -0.048347878 6 6 0.003625760 0.024825506 0.048347878 7 1 0.006335436 0.008456312 -0.003117843 8 1 0.004612768 -0.006369881 -0.005286482 9 1 -0.006335436 -0.008456312 0.003117843 10 1 -0.004612768 0.006369881 0.005286482 11 1 -0.000764992 -0.003147481 -0.003794056 12 1 0.000764992 0.003147481 0.003794056 13 1 0.000397706 0.002369337 0.005319513 14 1 0.001780029 0.002562182 0.004225126 15 1 -0.000397706 -0.002369337 -0.005319513 16 1 -0.001780029 -0.002562182 -0.004225126 ------------------------------------------------------------------- Cartesian Forces: Max 0.052773712 RMS 0.018709221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042840189 RMS 0.009138563 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.52786240D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012013 RMS(Int)= 0.00112764 Iteration 2 RMS(Cart)= 0.00151541 RMS(Int)= 0.00011743 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00011743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R2 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R3 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R4 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R5 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R6 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R7 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R8 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R9 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R10 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R11 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R12 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R13 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 A1 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A2 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A3 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A4 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A5 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A6 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A7 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A8 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A9 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A10 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A11 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A12 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A13 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A14 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A15 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A16 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A17 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A18 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A19 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A20 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A21 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A22 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A23 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A24 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D3 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D4 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D7 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D8 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D11 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D12 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D13 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54206 D14 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D15 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D16 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D17 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D18 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D19 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54206 D20 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D21 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D22 3.14159 -0.00041 0.00000 -0.01074 -0.01078 3.13082 D23 0.00000 -0.00053 0.00000 -0.01353 -0.01357 -0.01357 D24 0.00000 -0.00027 0.00000 -0.00546 -0.00542 -0.00542 D25 -3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 D26 3.14159 0.00041 0.00000 0.01074 0.01078 -3.13082 D27 0.00000 0.00053 0.00000 0.01353 0.01357 0.01357 D28 0.00000 0.00027 0.00000 0.00546 0.00542 0.00542 D29 3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.094492 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207751D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016389 0.012021 -0.005946 2 6 0 0.016389 -0.012021 1.545946 3 6 0 1.435036 0.015996 2.103336 4 6 0 -1.435036 -0.015996 -0.563336 5 6 0 1.764395 0.589816 3.238984 6 6 0 -1.764395 -0.589816 -1.698984 7 1 0 0.485693 0.909560 -0.351485 8 1 0 0.517400 -0.848236 -0.389066 9 1 0 -0.485693 -0.909560 1.891485 10 1 0 -0.517400 0.848236 1.929066 11 1 0 2.193531 -0.471688 1.520134 12 1 0 -2.193531 0.471688 0.019866 13 1 0 2.775372 0.576772 3.598068 14 1 0 1.028032 1.090405 3.837524 15 1 0 -2.775372 -0.576772 -2.058068 16 1 0 -1.028032 -1.090405 -2.297524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552424 0.000000 3 C 2.560414 1.524476 0.000000 4 C 1.524476 2.560414 3.917841 0.000000 5 C 3.746279 2.506813 1.314322 5.006097 0.000000 6 C 2.506813 3.746279 5.006097 1.314322 6.182833 7 H 1.084924 2.160972 2.779542 2.142600 3.824759 8 H 1.082476 2.166689 2.793031 2.129553 4.097040 9 H 2.160972 1.084924 2.142600 2.779542 3.021056 10 H 2.166689 1.082476 2.129553 2.793031 2.643720 11 H 2.728853 2.225288 1.073907 4.208919 2.065283 12 H 2.225288 2.728853 4.208919 1.073907 5.103122 13 H 4.593668 3.488534 2.084512 5.949470 1.072933 14 H 4.126256 2.736804 2.080243 5.163177 1.072879 15 H 3.488534 4.593668 5.949470 2.084512 7.073130 16 H 2.736804 4.126256 5.163177 2.080243 6.424462 6 7 8 9 10 6 C 0.000000 7 H 3.021056 0.000000 8 H 2.643720 1.758484 0.000000 9 H 3.824759 3.046917 2.492161 0.000000 10 H 4.097040 2.492161 3.053288 1.758484 0.000000 11 H 5.103122 2.885743 2.568316 2.740050 3.042790 12 H 2.065283 2.740050 3.042790 2.885743 2.568316 13 H 7.073130 4.577373 4.798575 3.969402 3.701568 14 H 6.424462 4.227840 4.677941 3.174632 2.467634 15 H 1.072933 3.969402 3.701568 4.577373 4.798575 16 H 1.072879 3.174632 2.467634 4.227840 4.677941 11 12 13 14 15 11 H 0.000000 12 H 4.731497 0.000000 13 H 2.399087 6.124097 0.000000 14 H 3.028006 5.033467 1.836941 0.000000 15 H 6.124097 2.399087 8.008326 7.211336 0.000000 16 H 5.033467 3.028006 7.211336 6.828041 1.836941 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016389 0.012021 -0.775946 2 6 0 0.016389 -0.012021 0.775946 3 6 0 1.435036 0.015996 1.333336 4 6 0 -1.435036 -0.015996 -1.333336 5 6 0 1.764395 0.589816 2.468984 6 6 0 -1.764395 -0.589816 -2.468984 7 1 0 0.485693 0.909560 -1.121485 8 1 0 0.517400 -0.848236 -1.159066 9 1 0 -0.485693 -0.909560 1.121485 10 1 0 -0.517400 0.848236 1.159066 11 1 0 2.193531 -0.471688 0.750134 12 1 0 -2.193531 0.471688 -0.750134 13 1 0 2.775372 0.576772 2.828068 14 1 0 1.028032 1.090405 3.067524 15 1 0 -2.775372 -0.576772 -2.828068 16 1 0 -1.028032 -1.090405 -3.067524 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162850 1.2881835 1.2438667 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2487308277 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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) = -231.688455770 A.U. after 11 cycles Convg = 0.3106D-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 -0.006466474 0.000573615 0.002948485 2 6 0.006466474 -0.000573615 -0.002948485 3 6 -0.005457360 0.000211706 -0.003533707 4 6 0.005457360 -0.000211706 0.003533707 5 6 0.000524624 0.000234553 -0.001606892 6 6 -0.000524624 -0.000234553 0.001606892 7 1 0.001096523 0.000430230 0.000007004 8 1 0.003119003 0.000392919 -0.000801437 9 1 -0.001096523 -0.000430230 -0.000007004 10 1 -0.003119003 -0.000392919 0.000801437 11 1 -0.000008903 -0.002489705 -0.001613823 12 1 0.000008903 0.002489705 0.001613823 13 1 -0.000654608 0.000826416 0.001909739 14 1 0.001240523 0.001481020 0.002669615 15 1 0.000654608 -0.000826416 -0.001909739 16 1 -0.001240523 -0.001481020 -0.002669615 ------------------------------------------------------------------- Cartesian Forces: Max 0.006466474 RMS 0.002348742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004843761 RMS 0.001850572 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.94D-01 RLast= 2.73D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01243 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03992 Eigenvalues --- 0.03997 0.05280 0.05322 0.09184 0.09220 Eigenvalues --- 0.12744 0.12789 0.14673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.20961 0.22000 Eigenvalues --- 0.22014 0.23579 0.27788 0.28519 0.29063 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37419 Eigenvalues --- 0.53930 0.606471000.000001000.000001000.00000 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=-2.53124877D-03. Quartic linear search produced a step of 0.05130. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.767 Iteration 1 RMS(Cart)= 0.06691859 RMS(Int)= 0.00168453 Iteration 2 RMS(Cart)= 0.00228347 RMS(Int)= 0.00002001 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00001994 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93366 -0.00435 0.00120 -0.01150 -0.01030 2.92336 R2 2.88084 -0.00484 -0.00150 -0.01402 -0.01552 2.86532 R3 2.05021 0.00086 0.00145 0.00247 0.00391 2.05412 R4 2.04558 0.00151 0.00121 0.00374 0.00494 2.05053 R5 2.88084 -0.00484 -0.00150 -0.01402 -0.01552 2.86532 R6 2.05021 0.00086 0.00145 0.00247 0.00391 2.05412 R7 2.04558 0.00151 0.00121 0.00374 0.00494 2.05053 R8 2.48371 0.00396 -0.00396 0.00398 0.00002 2.48373 R9 2.02939 0.00200 0.00038 0.00441 0.00479 2.03418 R10 2.48371 0.00396 -0.00396 0.00398 0.00002 2.48373 R11 2.02939 0.00200 0.00038 0.00441 0.00479 2.03418 R12 2.02755 0.00001 0.00028 0.00015 0.00044 2.02799 R13 2.02745 0.00133 0.00028 0.00294 0.00322 2.03067 R14 2.02755 0.00001 0.00028 0.00015 0.00044 2.02799 R15 2.02745 0.00133 0.00028 0.00294 0.00322 2.03067 A1 1.96586 -0.00319 0.00283 -0.00854 -0.00572 1.96014 A2 1.89803 0.00098 -0.00065 -0.00005 -0.00072 1.89731 A3 1.90825 0.00016 -0.00012 -0.00025 -0.00037 1.90788 A4 1.90647 0.00096 -0.00021 0.00272 0.00248 1.90896 A5 1.89112 0.00239 -0.00100 0.01632 0.01531 1.90643 A6 1.89286 -0.00127 -0.00091 -0.01043 -0.01138 1.88148 A7 1.96586 -0.00319 0.00283 -0.00854 -0.00572 1.96014 A8 1.89803 0.00098 -0.00065 -0.00005 -0.00072 1.89731 A9 1.90825 0.00016 -0.00012 -0.00025 -0.00037 1.90788 A10 1.90647 0.00096 -0.00021 0.00272 0.00248 1.90896 A11 1.89112 0.00239 -0.00100 0.01632 0.01531 1.90643 A12 1.89286 -0.00127 -0.00091 -0.01043 -0.01138 1.88148 A13 2.16174 0.00225 0.00345 0.00944 0.01287 2.17461 A14 2.03796 -0.00288 -0.00289 -0.01377 -0.01668 2.02128 A15 2.08347 0.00063 -0.00056 0.00428 0.00370 2.08718 A16 2.16174 0.00225 0.00345 0.00944 0.01287 2.17461 A17 2.03796 -0.00288 -0.00289 -0.01377 -0.01668 2.02128 A18 2.08347 0.00063 -0.00056 0.00428 0.00370 2.08718 A19 2.11764 0.00088 0.00119 0.00475 0.00594 2.12358 A20 2.11035 0.00261 0.00082 0.01307 0.01389 2.12424 A21 2.05519 -0.00349 -0.00201 -0.01782 -0.01983 2.03536 A22 2.11764 0.00088 0.00119 0.00475 0.00594 2.12358 A23 2.11035 0.00261 0.00082 0.01307 0.01389 2.12424 A24 2.05519 -0.00349 -0.00201 -0.01782 -0.01983 2.03536 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 1.02577 0.00018 -0.00110 0.00215 0.00106 1.02683 D3 -1.03810 0.00105 0.00047 0.01490 0.01537 -1.02274 D4 -1.02577 -0.00018 0.00110 -0.00215 -0.00106 -1.02683 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.07772 0.00087 0.00157 0.01275 0.01431 1.09203 D7 1.03810 -0.00105 -0.00047 -0.01490 -0.01537 1.02274 D8 -1.07772 -0.00087 -0.00157 -0.01275 -0.01431 -1.09203 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.57788 0.00069 0.00206 0.11204 0.11413 -2.46375 D11 0.56894 0.00090 0.00233 0.12332 0.12563 0.69456 D12 1.59430 0.00087 0.00121 0.11583 0.11707 1.71137 D13 -1.54206 0.00108 0.00147 0.12711 0.12856 -1.41351 D14 -0.46458 0.00049 0.00303 0.11749 0.12053 -0.34406 D15 2.68223 0.00071 0.00330 0.12876 0.13202 2.81425 D16 2.57788 -0.00069 -0.00206 -0.11204 -0.11413 2.46375 D17 -0.56894 -0.00090 -0.00233 -0.12332 -0.12563 -0.69456 D18 -1.59430 -0.00087 -0.00121 -0.11583 -0.11707 -1.71137 D19 1.54206 -0.00108 -0.00147 -0.12711 -0.12856 1.41351 D20 0.46458 -0.00049 -0.00303 -0.11749 -0.12053 0.34406 D21 -2.68223 -0.00071 -0.00330 -0.12876 -0.13202 -2.81425 D22 3.13082 -0.00041 -0.00055 -0.01383 -0.01442 3.11639 D23 -0.01357 -0.00028 -0.00070 -0.01033 -0.01106 -0.02463 D24 -0.00542 -0.00018 -0.00028 -0.00223 -0.00247 -0.00789 D25 3.13337 -0.00006 -0.00042 0.00128 0.00089 3.13427 D26 -3.13082 0.00041 0.00055 0.01383 0.01442 -3.11639 D27 0.01357 0.00028 0.00070 0.01033 0.01106 0.02463 D28 0.00542 0.00018 0.00028 0.00223 0.00247 0.00789 D29 -3.13337 0.00006 0.00042 -0.00128 -0.00089 -3.13427 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.166001 0.001800 NO RMS Displacement 0.067067 0.001200 NO Predicted change in Energy=-1.484856D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008314 0.052531 -0.001657 2 6 0 0.008314 -0.052531 1.541657 3 6 0 1.415169 -0.015307 2.105948 4 6 0 -1.415169 0.015307 -0.565948 5 6 0 1.760055 0.608580 3.210161 6 6 0 -1.760055 -0.608580 -1.670161 7 1 0 0.472582 0.982814 -0.292983 8 1 0 0.567594 -0.764797 -0.423238 9 1 0 -0.472582 -0.982814 1.832983 10 1 0 -0.567594 0.764797 1.963238 11 1 0 2.158189 -0.559532 1.548755 12 1 0 -2.158189 0.559532 -0.008755 13 1 0 2.767434 0.585279 3.579384 14 1 0 1.047849 1.167302 3.789229 15 1 0 -2.767434 -0.585279 -2.039384 16 1 0 -1.047849 -1.167302 -2.249229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546975 0.000000 3 C 2.544189 1.516263 0.000000 4 C 1.516263 2.544189 3.892399 0.000000 5 C 3.708381 2.507902 1.314332 4.969207 0.000000 6 C 2.507902 3.708381 4.969207 1.314332 6.139234 7 H 1.086995 2.157171 2.763980 2.138734 3.750954 8 H 1.085092 2.163545 2.770721 2.135481 4.063215 9 H 2.157171 1.086995 2.138734 2.763980 3.068195 10 H 2.163545 1.085092 2.135481 2.770721 2.645217 11 H 2.733519 2.208860 1.076440 4.191812 2.069605 12 H 2.208860 2.733519 4.191812 1.076440 5.071140 13 H 4.562066 3.488822 2.088142 5.916317 1.073164 14 H 4.090111 2.760473 2.089719 5.134308 1.074582 15 H 3.488822 4.562066 5.916317 2.088142 7.034286 16 H 2.760473 4.090111 5.134308 2.089719 6.390855 6 7 8 9 10 6 C 0.000000 7 H 3.068195 0.000000 8 H 2.645217 1.755032 0.000000 9 H 3.750954 3.045777 2.493999 0.000000 10 H 4.063215 2.493999 3.053453 1.755032 0.000000 11 H 5.071140 2.934637 2.541826 2.679722 3.058682 12 H 2.069605 2.679722 3.058682 2.934637 2.541826 13 H 7.034286 4.518806 4.762665 4.000817 3.710332 14 H 6.390855 4.126673 4.659241 3.280489 2.471014 15 H 1.073164 4.000817 3.710332 4.518806 4.762665 16 H 1.074582 3.280489 2.471014 4.126673 4.659241 11 12 13 14 15 11 H 0.000000 12 H 4.723267 0.000000 13 H 2.409404 6.094027 0.000000 14 H 3.038837 5.007269 1.827500 0.000000 15 H 6.094027 2.409404 7.973426 7.183360 0.000000 16 H 5.007269 3.038837 7.183360 6.804800 1.827500 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008314 0.052531 -0.771657 2 6 0 0.008314 -0.052531 0.771657 3 6 0 1.415169 -0.015307 1.335948 4 6 0 -1.415169 0.015307 -1.335948 5 6 0 1.760055 0.608580 2.440161 6 6 0 -1.760055 -0.608580 -2.440161 7 1 0 0.472582 0.982814 -1.062983 8 1 0 0.567594 -0.764797 -1.193238 9 1 0 -0.472582 -0.982814 1.062983 10 1 0 -0.567594 0.764797 1.193238 11 1 0 2.158189 -0.559532 0.778755 12 1 0 -2.158189 0.559532 -0.778755 13 1 0 2.767434 0.585279 2.809384 14 1 0 1.047849 1.167302 3.019229 15 1 0 -2.767434 -0.585279 -2.809384 16 1 0 -1.047849 -1.167302 -3.019229 --------------------------------------------------------------------- Rotational constants (GHZ): 18.7746175 1.3030734 1.2633680 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.7678408586 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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) = -231.690134001 A.U. after 11 cycles Convg = 0.2928D-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 -0.001638164 -0.000353101 -0.000327527 2 6 0.001638164 0.000353101 0.000327527 3 6 -0.002663850 -0.001483492 -0.002615886 4 6 0.002663850 0.001483492 0.002615886 5 6 0.000655331 0.001630186 0.000731056 6 6 -0.000655331 -0.001630186 -0.000731056 7 1 -0.000092037 -0.000071873 0.000496400 8 1 0.000879082 0.000977575 -0.000551325 9 1 0.000092037 0.000071873 -0.000496400 10 1 -0.000879082 -0.000977575 0.000551325 11 1 -0.000198479 -0.001191452 0.000205816 12 1 0.000198479 0.001191452 -0.000205816 13 1 -0.000025942 0.000473612 0.000348754 14 1 0.000435085 0.000154165 0.000497207 15 1 0.000025942 -0.000473612 -0.000348754 16 1 -0.000435085 -0.000154165 -0.000497207 ------------------------------------------------------------------- Cartesian Forces: Max 0.002663850 RMS 0.001066093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002676036 RMS 0.000764012 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= 1.13D+00 RLast= 4.33D-01 DXMaxT set to 6.00D-01 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.990 Quartic linear search produced a step of 1.38657. Iteration 1 RMS(Cart)= 0.09323370 RMS(Int)= 0.00325767 Iteration 2 RMS(Cart)= 0.00434889 RMS(Int)= 0.00005686 Iteration 3 RMS(Cart)= 0.00000717 RMS(Int)= 0.00005656 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92336 -0.00039 -0.01428 0.00000 -0.01428 2.90908 R2 2.86532 -0.00199 -0.02152 0.00000 -0.02152 2.84380 R3 2.05412 -0.00024 0.00543 0.00000 0.00543 2.05955 R4 2.05053 -0.00006 0.00686 0.00000 0.00686 2.05738 R5 2.86532 -0.00199 -0.02152 0.00000 -0.02152 2.84380 R6 2.05412 -0.00024 0.00543 0.00000 0.00543 2.05955 R7 2.05053 -0.00006 0.00686 0.00000 0.00686 2.05738 R8 2.48373 0.00268 0.00003 0.00000 0.00003 2.48375 R9 2.03418 0.00036 0.00664 0.00000 0.00664 2.04081 R10 2.48373 0.00268 0.00003 0.00000 0.00003 2.48375 R11 2.03418 0.00036 0.00664 0.00000 0.00664 2.04081 R12 2.02799 0.00009 0.00061 0.00000 0.00061 2.02859 R13 2.03067 0.00006 0.00446 0.00000 0.00446 2.03513 R14 2.02799 0.00009 0.00061 0.00000 0.00061 2.02859 R15 2.03067 0.00006 0.00446 0.00000 0.00446 2.03513 A1 1.96014 -0.00129 -0.00793 0.00000 -0.00792 1.95223 A2 1.89731 0.00043 -0.00099 0.00000 -0.00100 1.89631 A3 1.90788 0.00025 -0.00051 0.00000 -0.00051 1.90737 A4 1.90896 0.00031 0.00344 0.00000 0.00341 1.91237 A5 1.90643 0.00081 0.02122 0.00000 0.02122 1.92765 A6 1.88148 -0.00050 -0.01578 0.00000 -0.01585 1.86562 A7 1.96014 -0.00129 -0.00793 0.00000 -0.00792 1.95223 A8 1.89731 0.00043 -0.00099 0.00000 -0.00100 1.89631 A9 1.90788 0.00025 -0.00051 0.00000 -0.00051 1.90737 A10 1.90896 0.00031 0.00344 0.00000 0.00341 1.91237 A11 1.90643 0.00081 0.02122 0.00000 0.02122 1.92765 A12 1.88148 -0.00050 -0.01578 0.00000 -0.01585 1.86562 A13 2.17461 0.00062 0.01785 0.00000 0.01779 2.19240 A14 2.02128 -0.00064 -0.02313 0.00000 -0.02319 1.99809 A15 2.08718 0.00002 0.00513 0.00000 0.00507 2.09225 A16 2.17461 0.00062 0.01785 0.00000 0.01779 2.19240 A17 2.02128 -0.00064 -0.02313 0.00000 -0.02319 1.99809 A18 2.08718 0.00002 0.00513 0.00000 0.00507 2.09225 A19 2.12358 0.00028 0.00824 0.00000 0.00824 2.13182 A20 2.12424 0.00054 0.01926 0.00000 0.01925 2.14349 A21 2.03536 -0.00083 -0.02750 0.00000 -0.02750 2.00786 A22 2.12358 0.00028 0.00824 0.00000 0.00824 2.13182 A23 2.12424 0.00054 0.01926 0.00000 0.01925 2.14349 A24 2.03536 -0.00083 -0.02750 0.00000 -0.02750 2.00786 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.02683 0.00014 0.00147 0.00000 0.00146 1.02829 D3 -1.02274 0.00036 0.02131 0.00000 0.02129 -1.00145 D4 -1.02683 -0.00014 -0.00147 0.00000 -0.00146 -1.02829 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.09203 0.00021 0.01984 0.00000 0.01982 1.11185 D7 1.02274 -0.00036 -0.02131 0.00000 -0.02129 1.00145 D8 -1.09203 -0.00021 -0.01984 0.00000 -0.01982 -1.11185 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -2.46375 0.00079 0.15825 0.00000 0.15833 -2.30542 D11 0.69456 0.00063 0.17419 0.00000 0.17410 0.86866 D12 1.71137 0.00087 0.16232 0.00000 0.16242 1.87379 D13 -1.41351 0.00072 0.17826 0.00000 0.17820 -1.23531 D14 -0.34406 0.00082 0.16712 0.00000 0.16718 -0.17688 D15 2.81425 0.00066 0.18305 0.00000 0.18296 2.99721 D16 2.46375 -0.00079 -0.15825 0.00000 -0.15833 2.30542 D17 -0.69456 -0.00063 -0.17419 0.00000 -0.17410 -0.86866 D18 -1.71137 -0.00087 -0.16232 0.00000 -0.16242 -1.87379 D19 1.41351 -0.00072 -0.17826 0.00000 -0.17820 1.23531 D20 0.34406 -0.00082 -0.16712 0.00000 -0.16718 0.17688 D21 -2.81425 -0.00066 -0.18305 0.00000 -0.18296 -2.99721 D22 3.11639 0.00025 -0.02000 0.00000 -0.02011 3.09628 D23 -0.02463 0.00012 -0.01533 0.00000 -0.01545 -0.04008 D24 -0.00789 0.00009 -0.00342 0.00000 -0.00331 -0.01120 D25 3.13427 -0.00004 0.00124 0.00000 0.00135 3.13562 D26 -3.11639 -0.00025 0.02000 0.00000 0.02011 -3.09628 D27 0.02463 -0.00012 0.01533 0.00000 0.01545 0.04008 D28 0.00789 -0.00009 0.00342 0.00000 0.00331 0.01120 D29 -3.13427 0.00004 -0.00124 0.00000 -0.00135 -3.13562 Item Value Threshold Converged? Maximum Force 0.002676 0.000450 NO RMS Force 0.000764 0.000300 NO Maximum Displacement 0.229771 0.001800 NO RMS Displacement 0.093504 0.001200 NO Predicted change in Energy=-1.151654D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001611 0.108136 0.007926 2 6 0 -0.001611 -0.108136 1.532074 3 6 0 1.387769 -0.057432 2.108004 4 6 0 -1.387769 0.057432 -0.568004 5 6 0 1.753167 0.631865 3.165766 6 6 0 -1.753167 -0.631865 -1.625766 7 1 0 0.450099 1.078249 -0.205495 8 1 0 0.635145 -0.643208 -0.460507 9 1 0 -0.450099 -1.078249 1.745495 10 1 0 -0.635145 0.643208 2.000507 11 1 0 2.107884 -0.677365 1.594766 12 1 0 -2.107884 0.677365 -0.054766 13 1 0 2.753541 0.595682 3.553467 14 1 0 1.076161 1.268596 3.709865 15 1 0 -2.753541 -0.595682 -2.013467 16 1 0 -1.076161 -1.268596 -2.169865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539419 0.000000 3 C 2.521740 1.504874 0.000000 4 C 1.504874 2.521740 3.857178 0.000000 5 C 3.648861 2.509143 1.314346 4.912890 0.000000 6 C 2.509143 3.648861 4.912890 1.314346 6.070433 7 H 1.089866 2.151905 2.742494 2.133364 3.641791 8 H 1.088720 2.159198 2.739858 2.143510 4.003203 9 H 2.151905 1.089866 2.133364 2.742494 3.129863 10 H 2.159198 1.088720 2.143510 2.739858 2.657440 11 H 2.751629 2.185846 1.079951 4.175775 2.075559 12 H 2.185846 2.751629 4.175775 1.079951 5.028083 13 H 4.514607 3.488876 2.093144 5.867425 1.073484 14 H 4.025627 2.792805 2.102715 5.083112 1.076944 15 H 3.488876 4.514607 5.867425 2.093144 6.974363 16 H 2.792805 4.025627 5.083112 2.102715 6.331335 6 7 8 9 10 6 C 0.000000 7 H 3.129863 0.000000 8 H 2.657440 1.750053 0.000000 9 H 3.641791 3.044208 2.496689 0.000000 10 H 4.003203 2.496689 3.053700 1.750053 0.000000 11 H 5.028083 3.011872 2.528691 2.593590 3.071278 12 H 2.075559 2.593590 3.071278 3.011872 2.528691 13 H 6.974363 4.434919 4.704725 4.041549 3.727886 14 H 6.331335 3.969664 4.608849 3.419927 2.498316 15 H 1.073484 4.041549 3.727886 4.434919 4.704725 16 H 1.076944 3.419927 2.498316 3.969664 4.608849 11 12 13 14 15 11 H 0.000000 12 H 4.725353 0.000000 13 H 2.423640 6.054706 0.000000 14 H 3.053664 4.965898 1.814077 0.000000 15 H 6.054706 2.423640 7.920735 7.134331 0.000000 16 H 4.965898 3.053664 7.134331 6.755817 1.814077 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001611 0.108136 -0.762074 2 6 0 -0.001611 -0.108136 0.762074 3 6 0 1.387769 -0.057432 1.338004 4 6 0 -1.387769 0.057432 -1.338004 5 6 0 1.753167 0.631865 2.395766 6 6 0 -1.753167 -0.631865 -2.395766 7 1 0 0.450099 1.078249 -0.975495 8 1 0 0.635145 -0.643208 -1.230507 9 1 0 -0.450099 -1.078249 0.975495 10 1 0 -0.635145 0.643208 1.230507 11 1 0 2.107884 -0.677365 0.824766 12 1 0 -2.107884 0.677365 -0.824766 13 1 0 2.753541 0.595682 2.783467 14 1 0 1.076161 1.268596 2.939865 15 1 0 -2.753541 -0.595682 -2.783467 16 1 0 -1.076161 -1.268596 -2.939865 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9492395 1.3261756 1.2944955 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.5428867626 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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) = -231.691114318 A.U. after 11 cycles Convg = 0.3956D-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 0.005691844 -0.001053539 -0.004439994 2 6 -0.005691844 0.001053539 0.004439994 3 6 0.001507983 -0.004688493 -0.000304602 4 6 -0.001507983 0.004688493 0.000304602 5 6 0.000997862 0.003808649 0.003688709 6 6 -0.000997862 -0.003808649 -0.003688709 7 1 -0.001779902 -0.001131396 0.000947375 8 1 -0.002270411 0.001285054 -0.000041013 9 1 0.001779902 0.001131396 -0.000947375 10 1 0.002270411 -0.001285054 0.000041013 11 1 -0.000162056 0.001126692 0.002303197 12 1 0.000162056 -0.001126692 -0.002303197 13 1 0.000912482 -0.000236914 -0.001824328 14 1 -0.001019989 -0.001987207 -0.002100598 15 1 -0.000912482 0.000236914 0.001824328 16 1 0.001019989 0.001987207 0.002100598 ------------------------------------------------------------------- Cartesian Forces: Max 0.005691844 RMS 0.002407022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005393591 RMS 0.001462396 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 Eigenvalues --- 0.00172 0.00237 0.00237 0.01274 0.01336 Eigenvalues --- 0.02681 0.02681 0.02682 0.02791 0.03969 Eigenvalues --- 0.04002 0.05323 0.05336 0.09070 0.09155 Eigenvalues --- 0.12697 0.12745 0.15445 0.15995 0.16000 Eigenvalues --- 0.16000 0.16007 0.16121 0.20851 0.21934 Eigenvalues --- 0.22001 0.23411 0.27609 0.28519 0.30300 Eigenvalues --- 0.37089 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37332 0.37421 Eigenvalues --- 0.53930 0.595181000.000001000.000001000.00000 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=-1.66233495D-03. Quartic linear search produced a step of 0.02922. Iteration 1 RMS(Cart)= 0.07976124 RMS(Int)= 0.00231304 Iteration 2 RMS(Cart)= 0.00364247 RMS(Int)= 0.00009581 Iteration 3 RMS(Cart)= 0.00000474 RMS(Int)= 0.00009573 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90908 0.00539 -0.00042 0.01445 0.01404 2.92311 R2 2.84380 0.00267 -0.00063 0.00689 0.00626 2.85006 R3 2.05955 -0.00193 0.00016 -0.00474 -0.00458 2.05497 R4 2.05738 -0.00219 0.00020 -0.00517 -0.00497 2.05242 R5 2.84380 0.00267 -0.00063 0.00689 0.00626 2.85006 R6 2.05955 -0.00193 0.00016 -0.00474 -0.00458 2.05497 R7 2.05738 -0.00219 0.00020 -0.00517 -0.00497 2.05242 R8 2.48375 0.00089 0.00000 0.00354 0.00354 2.48730 R9 2.04081 -0.00185 0.00019 -0.00397 -0.00378 2.03703 R10 2.48375 0.00089 0.00000 0.00354 0.00354 2.48730 R11 2.04081 -0.00185 0.00019 -0.00397 -0.00378 2.03703 R12 2.02859 0.00020 0.00002 0.00036 0.00038 2.02897 R13 2.03513 -0.00159 0.00013 -0.00351 -0.00338 2.03175 R14 2.02859 0.00020 0.00002 0.00036 0.00038 2.02897 R15 2.03513 -0.00159 0.00013 -0.00351 -0.00338 2.03175 A1 1.95223 0.00139 -0.00023 0.00235 0.00213 1.95435 A2 1.89631 -0.00038 -0.00003 0.00037 0.00034 1.89665 A3 1.90737 0.00026 -0.00002 0.00376 0.00374 1.91111 A4 1.91237 -0.00062 0.00010 -0.00384 -0.00374 1.90863 A5 1.92765 -0.00131 0.00062 -0.00768 -0.00706 1.92059 A6 1.86562 0.00064 -0.00046 0.00530 0.00481 1.87044 A7 1.95223 0.00139 -0.00023 0.00235 0.00213 1.95435 A8 1.89631 -0.00038 -0.00003 0.00037 0.00034 1.89665 A9 1.90737 0.00026 -0.00002 0.00376 0.00374 1.91111 A10 1.91237 -0.00062 0.00010 -0.00384 -0.00374 1.90863 A11 1.92765 -0.00131 0.00062 -0.00768 -0.00706 1.92059 A12 1.86562 0.00064 -0.00046 0.00530 0.00481 1.87044 A13 2.19240 -0.00174 0.00052 -0.00674 -0.00649 2.18591 A14 1.99809 0.00261 -0.00068 0.01256 0.01160 2.00969 A15 2.09225 -0.00085 0.00015 -0.00459 -0.00472 2.08753 A16 2.19240 -0.00174 0.00052 -0.00674 -0.00649 2.18591 A17 1.99809 0.00261 -0.00068 0.01256 0.01160 2.00969 A18 2.09225 -0.00085 0.00015 -0.00459 -0.00472 2.08753 A19 2.13182 -0.00057 0.00024 -0.00291 -0.00270 2.12912 A20 2.14349 -0.00232 0.00056 -0.01126 -0.01072 2.13277 A21 2.00786 0.00289 -0.00080 0.01423 0.01340 2.02126 A22 2.13182 -0.00057 0.00024 -0.00291 -0.00270 2.12912 A23 2.14349 -0.00232 0.00056 -0.01126 -0.01072 2.13277 A24 2.00786 0.00289 -0.00080 0.01423 0.01340 2.02126 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.02829 0.00015 0.00004 0.00306 0.00310 1.03139 D3 -1.00145 -0.00055 0.00062 -0.00554 -0.00492 -1.00636 D4 -1.02829 -0.00015 -0.00004 -0.00306 -0.00310 -1.03139 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.11185 -0.00069 0.00058 -0.00859 -0.00802 1.10383 D7 1.00145 0.00055 -0.00062 0.00554 0.00492 1.00636 D8 -1.11185 0.00069 -0.00058 0.00859 0.00802 -1.10383 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.30542 0.00077 0.00463 0.16059 0.16529 -2.14013 D11 0.86866 0.00002 0.00509 0.11630 0.12132 0.98998 D12 1.87379 0.00077 0.00475 0.16118 0.16601 2.03980 D13 -1.23531 0.00002 0.00521 0.11690 0.12204 -1.11327 D14 -0.17688 0.00114 0.00489 0.16160 0.16656 -0.01032 D15 2.99721 0.00039 0.00535 0.11732 0.12258 3.11979 D16 2.30542 -0.00077 -0.00463 -0.16059 -0.16529 2.14013 D17 -0.86866 -0.00002 -0.00509 -0.11630 -0.12132 -0.98998 D18 -1.87379 -0.00077 -0.00475 -0.16118 -0.16601 -2.03980 D19 1.23531 -0.00002 -0.00521 -0.11690 -0.12204 1.11327 D20 0.17688 -0.00114 -0.00489 -0.16160 -0.16656 0.01032 D21 -2.99721 -0.00039 -0.00535 -0.11732 -0.12258 -3.11979 D22 3.09628 0.00138 -0.00059 0.05116 0.05046 -3.13644 D23 -0.04008 0.00090 -0.00045 0.03675 0.03619 -0.00389 D24 -0.01120 0.00054 -0.00010 0.00440 0.00441 -0.00679 D25 3.13562 0.00005 0.00004 -0.01002 -0.00987 3.12575 D26 -3.09628 -0.00138 0.00059 -0.05116 -0.05046 3.13644 D27 0.04008 -0.00090 0.00045 -0.03675 -0.03619 0.00389 D28 0.01120 -0.00054 0.00010 -0.00440 -0.00441 0.00679 D29 -3.13562 -0.00005 -0.00004 0.01002 0.00987 -3.12575 Item Value Threshold Converged? Maximum Force 0.005394 0.000450 NO RMS Force 0.001462 0.000300 NO Maximum Displacement 0.191578 0.001800 NO RMS Displacement 0.080176 0.001200 NO Predicted change in Energy=-1.044259D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008109 0.159418 0.013229 2 6 0 -0.008109 -0.159418 1.526771 3 6 0 1.375236 -0.121521 2.126389 4 6 0 -1.375236 0.121521 -0.586389 5 6 0 1.746833 0.643201 3.131154 6 6 0 -1.746833 -0.643201 -1.591154 7 1 0 0.435820 1.148976 -0.129504 8 1 0 0.655296 -0.546502 -0.499042 9 1 0 -0.435820 -1.148976 1.669504 10 1 0 -0.655296 0.546502 2.039042 11 1 0 2.093335 -0.778744 1.663385 12 1 0 -2.093335 0.778744 -0.123385 13 1 0 2.749688 0.631255 3.514477 14 1 0 1.069208 1.324089 3.614033 15 1 0 -2.749688 -0.631255 -1.974477 16 1 0 -1.069208 -1.324089 -2.074033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546846 0.000000 3 C 2.532471 1.508185 0.000000 4 C 1.508185 2.532471 3.870831 0.000000 5 C 3.602592 2.509594 1.316221 4.882580 0.000000 6 C 2.509594 3.602592 4.882580 1.316221 6.013379 7 H 1.087444 2.156900 2.754218 2.131744 3.550557 8 H 1.086092 2.166531 2.755323 2.139380 3.973055 9 H 2.156900 1.087444 2.131744 2.754218 3.179983 10 H 2.166531 1.086092 2.139380 2.755323 2.640508 11 H 2.819811 2.195061 1.077952 4.231187 2.072761 12 H 2.195061 2.819811 4.231187 1.077952 5.035602 13 H 4.471870 3.490212 2.093461 5.838829 1.073684 14 H 3.930418 2.778141 2.096790 5.006498 1.075154 15 H 3.490212 4.471870 5.838829 2.093461 6.921734 16 H 2.778141 3.930418 5.006498 2.096790 6.236529 6 7 8 9 10 6 C 0.000000 7 H 3.179983 0.000000 8 H 2.640508 1.749106 0.000000 9 H 3.550557 3.045778 2.501219 0.000000 10 H 3.973055 2.501219 3.058460 1.749106 0.000000 11 H 5.035602 3.110934 2.607294 2.556117 3.074470 12 H 2.072761 2.556117 3.074470 3.110934 2.607294 13 H 6.921734 4.347484 4.677812 4.089084 3.711874 14 H 6.236529 3.800778 4.537380 3.487456 2.461535 15 H 1.073684 4.089084 3.711874 4.347484 4.677812 16 H 1.075154 3.487456 2.461535 3.800778 4.537380 11 12 13 14 15 11 H 0.000000 12 H 4.811083 0.000000 13 H 2.417734 6.058932 0.000000 14 H 3.045615 4.926192 1.820424 0.000000 15 H 6.058932 2.417734 7.871828 7.045479 0.000000 16 H 4.926192 3.045615 7.045479 6.628708 1.820424 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008109 0.159418 -0.756771 2 6 0 -0.008109 -0.159418 0.756771 3 6 0 1.375236 -0.121521 1.356389 4 6 0 -1.375236 0.121521 -1.356389 5 6 0 1.746833 0.643201 2.361154 6 6 0 -1.746833 -0.643201 -2.361154 7 1 0 0.435820 1.148976 -0.899504 8 1 0 0.655296 -0.546502 -1.269042 9 1 0 -0.435820 -1.148976 0.899504 10 1 0 -0.655296 0.546502 1.269042 11 1 0 2.093335 -0.778744 0.893385 12 1 0 -2.093335 0.778744 -0.893385 13 1 0 2.749688 0.631255 2.744477 14 1 0 1.069208 1.324089 2.844033 15 1 0 -2.749688 -0.631255 -2.744477 16 1 0 -1.069208 -1.324089 -2.844033 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8538538 1.3394092 1.3161624 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.6060641330 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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) = -231.692217946 A.U. after 11 cycles Convg = 0.3782D-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 0.002825543 0.000900515 -0.003213996 2 6 -0.002825543 -0.000900515 0.003213996 3 6 0.001461225 0.000323085 -0.001006353 4 6 -0.001461225 -0.000323085 0.001006353 5 6 0.000214970 0.001562204 -0.000022796 6 6 -0.000214970 -0.001562204 0.000022796 7 1 -0.000274144 -0.000379774 0.001125249 8 1 -0.000840447 0.000106496 0.000155000 9 1 0.000274144 0.000379774 -0.001125249 10 1 0.000840447 -0.000106496 -0.000155000 11 1 -0.000323965 -0.000176315 0.001019579 12 1 0.000323965 0.000176315 -0.001019579 13 1 0.000004300 -0.000655097 -0.000459203 14 1 -0.000639727 -0.000889442 -0.000417478 15 1 -0.000004300 0.000655097 0.000459203 16 1 0.000639727 0.000889442 0.000417478 ------------------------------------------------------------------- Cartesian Forces: Max 0.003213996 RMS 0.001123266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001184015 RMS 0.000577150 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= 1.06D+00 RLast= 5.14D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00165 0.00237 0.00237 0.01263 0.01462 Eigenvalues --- 0.02637 0.02681 0.02682 0.02942 0.03921 Eigenvalues --- 0.04000 0.05109 0.05329 0.09095 0.09473 Eigenvalues --- 0.12073 0.12705 0.13784 0.15999 0.16000 Eigenvalues --- 0.16000 0.16018 0.16079 0.20547 0.21947 Eigenvalues --- 0.22000 0.24034 0.27751 0.28519 0.30341 Eigenvalues --- 0.36428 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37262 0.37454 Eigenvalues --- 0.53930 0.596631000.000001000.000001000.00000 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=-4.72994417D-04. Quartic linear search produced a step of 0.47763. Iteration 1 RMS(Cart)= 0.07648867 RMS(Int)= 0.00210100 Iteration 2 RMS(Cart)= 0.00279081 RMS(Int)= 0.00006163 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00006159 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92311 0.00113 0.00670 0.00169 0.00839 2.93151 R2 2.85006 0.00031 0.00299 -0.00118 0.00181 2.85186 R3 2.05497 -0.00060 -0.00219 -0.00091 -0.00310 2.05187 R4 2.05242 -0.00064 -0.00237 -0.00088 -0.00326 2.04916 R5 2.85006 0.00031 0.00299 -0.00118 0.00181 2.85186 R6 2.05497 -0.00060 -0.00219 -0.00091 -0.00310 2.05187 R7 2.05242 -0.00064 -0.00237 -0.00088 -0.00326 2.04916 R8 2.48730 -0.00080 0.00169 -0.00294 -0.00125 2.48605 R9 2.03703 -0.00055 -0.00180 -0.00081 -0.00262 2.03442 R10 2.48730 -0.00080 0.00169 -0.00294 -0.00125 2.48605 R11 2.03703 -0.00055 -0.00180 -0.00081 -0.00262 2.03442 R12 2.02897 -0.00015 0.00018 -0.00062 -0.00044 2.02853 R13 2.03175 -0.00035 -0.00162 -0.00028 -0.00189 2.02985 R14 2.02897 -0.00015 0.00018 -0.00062 -0.00044 2.02853 R15 2.03175 -0.00035 -0.00162 -0.00028 -0.00189 2.02985 A1 1.95435 -0.00113 0.00102 -0.01056 -0.00957 1.94479 A2 1.89665 -0.00031 0.00016 -0.00469 -0.00450 1.89215 A3 1.91111 0.00041 0.00179 -0.00111 0.00063 1.91174 A4 1.90863 0.00089 -0.00179 0.01109 0.00928 1.91791 A5 1.92059 -0.00002 -0.00337 -0.00151 -0.00492 1.91567 A6 1.87044 0.00022 0.00230 0.00758 0.00987 1.88031 A7 1.95435 -0.00113 0.00102 -0.01056 -0.00957 1.94479 A8 1.89665 -0.00031 0.00016 -0.00469 -0.00450 1.89215 A9 1.91111 0.00041 0.00179 -0.00111 0.00063 1.91174 A10 1.90863 0.00089 -0.00179 0.01109 0.00928 1.91791 A11 1.92059 -0.00002 -0.00337 -0.00151 -0.00492 1.91567 A12 1.87044 0.00022 0.00230 0.00758 0.00987 1.88031 A13 2.18591 -0.00112 -0.00310 -0.00447 -0.00772 2.17819 A14 2.00969 0.00094 0.00554 0.00289 0.00828 2.01798 A15 2.08753 0.00019 -0.00225 0.00189 -0.00051 2.08702 A16 2.18591 -0.00112 -0.00310 -0.00447 -0.00772 2.17819 A17 2.00969 0.00094 0.00554 0.00289 0.00828 2.01798 A18 2.08753 0.00019 -0.00225 0.00189 -0.00051 2.08702 A19 2.12912 -0.00037 -0.00129 -0.00200 -0.00341 2.12571 A20 2.13277 -0.00081 -0.00512 -0.00346 -0.00870 2.12407 A21 2.02126 0.00118 0.00640 0.00572 0.01200 2.03326 A22 2.12912 -0.00037 -0.00129 -0.00200 -0.00341 2.12571 A23 2.13277 -0.00081 -0.00512 -0.00346 -0.00870 2.12407 A24 2.02126 0.00118 0.00640 0.00572 0.01200 2.03326 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.03139 -0.00019 0.00148 -0.00402 -0.00255 1.02884 D3 -1.00636 -0.00050 -0.00235 -0.00982 -0.01217 -1.01854 D4 -1.03139 0.00019 -0.00148 0.00402 0.00255 -1.02884 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.10383 -0.00031 -0.00383 -0.00580 -0.00962 1.09421 D7 1.00636 0.00050 0.00235 0.00982 0.01217 1.01854 D8 -1.10383 0.00031 0.00383 0.00580 0.00962 -1.09421 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.14013 0.00009 0.07895 0.06170 0.14064 -1.99949 D11 0.98998 0.00027 0.05794 0.09383 0.15172 1.14170 D12 2.03980 0.00061 0.07929 0.06692 0.14626 2.18606 D13 -1.11327 0.00079 0.05829 0.09905 0.15733 -0.95594 D14 -0.01032 -0.00017 0.07955 0.05201 0.13160 0.12128 D15 3.11979 0.00001 0.05855 0.08414 0.14267 -3.02072 D16 2.14013 -0.00009 -0.07895 -0.06170 -0.14064 1.99949 D17 -0.98998 -0.00027 -0.05794 -0.09383 -0.15172 -1.14170 D18 -2.03980 -0.00061 -0.07929 -0.06692 -0.14626 -2.18606 D19 1.11327 -0.00079 -0.05829 -0.09905 -0.15733 0.95594 D20 0.01032 0.00017 -0.07955 -0.05201 -0.13160 -0.12128 D21 -3.11979 -0.00001 -0.05855 -0.08414 -0.14267 3.02072 D22 -3.13644 -0.00024 0.02410 -0.03172 -0.00766 3.13909 D23 -0.00389 0.00036 0.01729 0.00356 0.02081 0.01692 D24 -0.00679 -0.00005 0.00211 0.00173 0.00387 -0.00292 D25 3.12575 0.00055 -0.00471 0.03701 0.03234 -3.12509 D26 3.13644 0.00024 -0.02410 0.03172 0.00766 -3.13909 D27 0.00389 -0.00036 -0.01729 -0.00356 -0.02081 -0.01692 D28 0.00679 0.00005 -0.00211 -0.00173 -0.00387 0.00292 D29 -3.12575 -0.00055 0.00471 -0.03701 -0.03234 3.12509 Item Value Threshold Converged? Maximum Force 0.001184 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.193146 0.001800 NO RMS Displacement 0.076735 0.001200 NO Predicted change in Energy=-3.946554D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013855 0.206975 0.022610 2 6 0 -0.013855 -0.206975 1.517390 3 6 0 1.366021 -0.164199 2.126997 4 6 0 -1.366021 0.164199 -0.586997 5 6 0 1.740189 0.660883 3.080902 6 6 0 -1.740189 -0.660883 -1.540902 7 1 0 0.417573 1.212502 -0.047360 8 1 0 0.676969 -0.453994 -0.524432 9 1 0 -0.417573 -1.212502 1.587360 10 1 0 -0.676969 0.453994 2.064432 11 1 0 2.072465 -0.873029 1.730140 12 1 0 -2.072465 0.873029 -0.190140 13 1 0 2.735974 0.647848 3.481575 14 1 0 1.059488 1.371345 3.511825 15 1 0 -2.735974 -0.647848 -1.941575 16 1 0 -1.059488 -1.371345 -1.971825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551286 0.000000 3 C 2.528748 1.509142 0.000000 4 C 1.509142 2.528748 3.864927 0.000000 5 C 3.541103 2.504879 1.315559 4.832051 0.000000 6 C 2.504879 3.541103 4.832051 1.315559 5.934742 7 H 1.085803 2.156267 2.742751 2.138073 3.440874 8 H 1.084369 2.169630 2.754787 2.135389 3.920691 9 H 2.156267 1.085803 2.138073 2.742751 3.224310 10 H 2.169630 1.084369 2.135389 2.754787 2.630336 11 H 2.884431 2.200369 1.076568 4.274126 2.070712 12 H 2.200369 2.884431 4.274126 1.076568 5.028027 13 H 4.423656 3.485729 2.090711 5.797720 1.073451 14 H 3.824098 2.760603 2.090360 4.913312 1.074153 15 H 3.485729 4.423656 5.797720 2.090711 6.853764 16 H 2.760603 3.824098 4.913312 2.090360 6.123576 6 7 8 9 10 6 C 0.000000 7 H 3.224310 0.000000 8 H 2.630336 1.752738 0.000000 9 H 3.440874 3.041450 2.496603 0.000000 10 H 3.920691 2.496603 3.059381 1.752738 0.000000 11 H 5.028027 3.201189 2.684418 2.517125 3.071177 12 H 2.070712 2.517125 3.071177 3.201189 2.684418 13 H 6.853764 4.259952 4.636987 4.122355 3.700548 14 H 6.123576 3.620094 4.446297 3.544226 2.439623 15 H 1.073451 4.122355 3.700548 4.259952 4.636987 16 H 1.074153 3.544226 2.439623 3.620094 4.446297 11 12 13 14 15 11 H 0.000000 12 H 4.890464 0.000000 13 H 2.412640 6.054195 0.000000 14 H 3.039364 4.874627 1.826189 0.000000 15 H 6.054195 2.412640 7.812272 6.944223 0.000000 16 H 4.874627 3.039364 6.944223 6.487127 1.826189 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013855 0.206975 -0.747390 2 6 0 -0.013855 -0.206975 0.747390 3 6 0 1.366021 -0.164199 1.356997 4 6 0 -1.366021 0.164199 -1.356997 5 6 0 1.740189 0.660883 2.310902 6 6 0 -1.740189 -0.660883 -2.310902 7 1 0 0.417573 1.212502 -0.817360 8 1 0 0.676969 -0.453994 -1.294432 9 1 0 -0.417573 -1.212502 0.817360 10 1 0 -0.676969 0.453994 1.294432 11 1 0 2.072465 -0.873029 0.960140 12 1 0 -2.072465 0.873029 -0.960140 13 1 0 2.735974 0.647848 2.711575 14 1 0 1.059488 1.371345 2.741825 15 1 0 -2.735974 -0.647848 -2.711575 16 1 0 -1.059488 -1.371345 -2.741825 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9224973 1.3639497 1.3466052 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 213.1272247309 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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) = -231.692484773 A.U. after 11 cycles Convg = 0.3140D-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 -0.000725646 0.000086080 -0.000485747 2 6 0.000725646 -0.000086080 0.000485747 3 6 -0.000399364 -0.001459651 0.000397258 4 6 0.000399364 0.001459651 -0.000397258 5 6 -0.000063926 -0.000542003 0.000877508 6 6 0.000063926 0.000542003 -0.000877508 7 1 -0.000022701 -0.000205375 0.000051580 8 1 0.000465290 -0.000193274 0.000216859 9 1 0.000022701 0.000205375 -0.000051580 10 1 -0.000465290 0.000193274 -0.000216859 11 1 0.000200386 0.000190394 -0.000772044 12 1 -0.000200386 -0.000190394 0.000772044 13 1 0.000011966 0.000628094 -0.000254913 14 1 0.000184273 0.000716722 0.000061535 15 1 -0.000011966 -0.000628094 0.000254913 16 1 -0.000184273 -0.000716722 -0.000061535 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459651 RMS 0.000512975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001037193 RMS 0.000343930 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= 6.76D-01 RLast= 5.08D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00180 0.00237 0.00237 0.01257 0.01575 Eigenvalues --- 0.02681 0.02682 0.02684 0.03340 0.04078 Eigenvalues --- 0.04082 0.05151 0.05361 0.08982 0.09233 Eigenvalues --- 0.12310 0.12630 0.13829 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16080 0.20460 0.21958 Eigenvalues --- 0.22000 0.23748 0.27732 0.28519 0.30414 Eigenvalues --- 0.36487 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.37262 0.37474 Eigenvalues --- 0.53930 0.602541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.54438559D-05. Quartic linear search produced a step of -0.20039. Iteration 1 RMS(Cart)= 0.00820356 RMS(Int)= 0.00006866 Iteration 2 RMS(Cart)= 0.00009351 RMS(Int)= 0.00002747 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93151 0.00054 -0.00168 0.00255 0.00086 2.93237 R2 2.85186 0.00005 -0.00036 -0.00053 -0.00089 2.85097 R3 2.05187 -0.00020 0.00062 -0.00082 -0.00020 2.05167 R4 2.04916 0.00029 0.00065 0.00025 0.00090 2.05006 R5 2.85186 0.00005 -0.00036 -0.00053 -0.00089 2.85097 R6 2.05187 -0.00020 0.00062 -0.00082 -0.00020 2.05167 R7 2.04916 0.00029 0.00065 0.00025 0.00090 2.05006 R8 2.48605 0.00104 0.00025 0.00062 0.00087 2.48692 R9 2.03442 0.00029 0.00052 0.00031 0.00083 2.03525 R10 2.48605 0.00104 0.00025 0.00062 0.00087 2.48692 R11 2.03442 0.00029 0.00052 0.00031 0.00083 2.03525 R12 2.02853 -0.00009 0.00009 -0.00037 -0.00028 2.02825 R13 2.02985 0.00038 0.00038 0.00065 0.00103 2.03088 R14 2.02853 -0.00009 0.00009 -0.00037 -0.00028 2.02825 R15 2.02985 0.00038 0.00038 0.00065 0.00103 2.03088 A1 1.94479 -0.00001 0.00192 -0.00358 -0.00166 1.94313 A2 1.89215 -0.00003 0.00090 -0.00264 -0.00174 1.89041 A3 1.91174 -0.00030 -0.00013 -0.00208 -0.00220 1.90954 A4 1.91791 -0.00001 -0.00186 0.00366 0.00180 1.91971 A5 1.91567 0.00035 0.00099 0.00274 0.00374 1.91941 A6 1.88031 -0.00001 -0.00198 0.00201 0.00003 1.88034 A7 1.94479 -0.00001 0.00192 -0.00358 -0.00166 1.94313 A8 1.89215 -0.00003 0.00090 -0.00264 -0.00174 1.89041 A9 1.91174 -0.00030 -0.00013 -0.00208 -0.00220 1.90954 A10 1.91791 -0.00001 -0.00186 0.00366 0.00180 1.91971 A11 1.91567 0.00035 0.00099 0.00274 0.00374 1.91941 A12 1.88031 -0.00001 -0.00198 0.00201 0.00003 1.88034 A13 2.17819 -0.00003 0.00155 -0.00149 -0.00002 2.17817 A14 2.01798 -0.00027 -0.00166 -0.00042 -0.00216 2.01581 A15 2.08702 0.00030 0.00010 0.00191 0.00193 2.08895 A16 2.17819 -0.00003 0.00155 -0.00149 -0.00002 2.17817 A17 2.01798 -0.00027 -0.00166 -0.00042 -0.00216 2.01581 A18 2.08702 0.00030 0.00010 0.00191 0.00193 2.08895 A19 2.12571 0.00014 0.00068 0.00016 0.00080 2.12651 A20 2.12407 0.00035 0.00174 0.00048 0.00218 2.12625 A21 2.03326 -0.00048 -0.00240 -0.00039 -0.00283 2.03042 A22 2.12571 0.00014 0.00068 0.00016 0.00080 2.12651 A23 2.12407 0.00035 0.00174 0.00048 0.00218 2.12625 A24 2.03326 -0.00048 -0.00240 -0.00039 -0.00283 2.03042 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.02884 0.00004 0.00051 -0.00057 -0.00006 1.02879 D3 -1.01854 0.00023 0.00244 -0.00032 0.00212 -1.01641 D4 -1.02884 -0.00004 -0.00051 0.00057 0.00006 -1.02879 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.09421 0.00019 0.00193 0.00025 0.00218 1.09639 D7 1.01854 -0.00023 -0.00244 0.00032 -0.00212 1.01641 D8 -1.09421 -0.00019 -0.00193 -0.00025 -0.00218 -1.09639 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -1.99949 0.00024 -0.02818 0.03904 0.01086 -1.98863 D11 1.14170 -0.00026 -0.03040 0.01729 -0.01310 1.12860 D12 2.18606 0.00029 -0.02931 0.04224 0.01292 2.19898 D13 -0.95594 -0.00021 -0.03153 0.02048 -0.01104 -0.96697 D14 0.12128 0.00010 -0.02637 0.03591 0.00952 0.13080 D15 -3.02072 -0.00040 -0.02859 0.01416 -0.01443 -3.03515 D16 1.99949 -0.00024 0.02818 -0.03904 -0.01086 1.98863 D17 -1.14170 0.00026 0.03040 -0.01729 0.01310 -1.12860 D18 -2.18606 -0.00029 0.02931 -0.04224 -0.01292 -2.19898 D19 0.95594 0.00021 0.03153 -0.02048 0.01104 0.96697 D20 -0.12128 -0.00010 0.02637 -0.03591 -0.00952 -0.13080 D21 3.02072 0.00040 0.02859 -0.01416 0.01443 3.03515 D22 3.13909 0.00078 0.00153 0.02249 0.02404 -3.12006 D23 0.01692 -0.00017 -0.00417 0.00613 0.00197 0.01889 D24 -0.00292 0.00026 -0.00078 -0.00007 -0.00085 -0.00377 D25 -3.12509 -0.00069 -0.00648 -0.01643 -0.02292 3.13517 D26 -3.13909 -0.00078 -0.00153 -0.02249 -0.02404 3.12006 D27 -0.01692 0.00017 0.00417 -0.00613 -0.00197 -0.01889 D28 0.00292 -0.00026 0.00078 0.00007 0.00085 0.00377 D29 3.12509 0.00069 0.00648 0.01643 0.02292 -3.13517 Item Value Threshold Converged? Maximum Force 0.001037 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.021349 0.001800 NO RMS Displacement 0.008223 0.001200 NO Predicted change in Energy=-6.113655D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017879 0.209810 0.023249 2 6 0 -0.017879 -0.209810 1.516751 3 6 0 1.359754 -0.172062 2.130583 4 6 0 -1.359754 0.172062 -0.590583 5 6 0 1.736153 0.656979 3.080807 6 6 0 -1.736153 -0.656979 -1.540807 7 1 0 0.424634 1.214495 -0.039157 8 1 0 0.684307 -0.450919 -0.520991 9 1 0 -0.424634 -1.214495 1.579157 10 1 0 -0.684307 0.450919 2.060991 11 1 0 2.068249 -0.873455 1.723120 12 1 0 -2.068249 0.873455 -0.183120 13 1 0 2.736299 0.655316 3.470277 14 1 0 1.059477 1.374491 3.507724 15 1 0 -2.736299 -0.655316 -1.930277 16 1 0 -1.059477 -1.374491 -1.967724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551743 0.000000 3 C 2.527313 1.508671 0.000000 4 C 1.508671 2.527313 3.862498 0.000000 5 C 3.535687 2.504840 1.316021 4.826892 0.000000 6 C 2.504840 3.535687 4.826892 1.316021 5.928128 7 H 1.085696 2.155298 2.739482 2.138873 3.430026 8 H 1.084844 2.168776 2.750424 2.138021 3.912386 9 H 2.155298 1.085696 2.138873 2.739482 3.228989 10 H 2.168776 1.084844 2.138021 2.750424 2.634599 11 H 2.875246 2.198850 1.077007 4.265857 2.072638 12 H 2.198850 2.875246 4.265857 1.077007 5.017326 13 H 4.412514 3.485714 2.091461 5.788071 1.073304 14 H 3.818766 2.763093 2.092489 4.908629 1.074696 15 H 3.485714 4.412514 5.788071 2.091461 6.843676 16 H 2.763093 3.818766 4.908629 2.092489 6.118013 6 7 8 9 10 6 C 0.000000 7 H 3.228989 0.000000 8 H 2.634599 1.753053 0.000000 9 H 3.430026 3.039768 2.494678 0.000000 10 H 3.912386 2.494678 3.058275 1.753053 0.000000 11 H 5.017326 3.188515 2.670181 2.520218 3.073221 12 H 2.072638 2.520218 3.073221 3.188515 2.670181 13 H 6.843676 4.239411 4.622190 4.130862 3.705187 14 H 6.118013 3.606798 4.438853 3.553140 2.446795 15 H 1.073304 4.130862 3.705187 4.239411 4.622190 16 H 1.074696 3.553140 2.446795 3.606798 4.438853 11 12 13 14 15 11 H 0.000000 12 H 4.878121 0.000000 13 H 2.415779 6.039750 0.000000 14 H 3.042317 4.863748 1.824924 0.000000 15 H 6.039750 2.415779 7.799555 6.935408 0.000000 16 H 4.863748 3.042317 6.935408 6.482855 1.824924 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017879 0.209810 -0.746751 2 6 0 -0.017879 -0.209810 0.746751 3 6 0 1.359754 -0.172062 1.360583 4 6 0 -1.359754 0.172062 -1.360583 5 6 0 1.736153 0.656979 2.310807 6 6 0 -1.736153 -0.656979 -2.310807 7 1 0 0.424634 1.214495 -0.809157 8 1 0 0.684307 -0.450919 -1.290991 9 1 0 -0.424634 -1.214495 0.809157 10 1 0 -0.684307 0.450919 1.290991 11 1 0 2.068249 -0.873455 0.953120 12 1 0 -2.068249 0.873455 -0.953120 13 1 0 2.736299 0.655316 2.700277 14 1 0 1.059477 1.374491 2.737724 15 1 0 -2.736299 -0.655316 -2.700277 16 1 0 -1.059477 -1.374491 -2.737724 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8332926 1.3668608 1.3499645 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 213.1831699078 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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) = -231.692528359 A.U. after 10 cycles Convg = 0.2588D-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 0.000260877 0.000379126 -0.000555476 2 6 -0.000260877 -0.000379126 0.000555476 3 6 0.000155931 0.000145908 -0.000391287 4 6 -0.000155931 -0.000145908 0.000391287 5 6 0.000144910 0.000307884 -0.000181074 6 6 -0.000144910 -0.000307884 0.000181074 7 1 0.000009745 -0.000123801 -0.000103783 8 1 -0.000015901 0.000066935 0.000008785 9 1 -0.000009745 0.000123801 0.000103783 10 1 0.000015901 -0.000066935 -0.000008785 11 1 -0.000076698 -0.000110169 0.000197573 12 1 0.000076698 0.000110169 -0.000197573 13 1 -0.000008024 -0.000053818 0.000178760 14 1 -0.000030133 -0.000184429 0.000173885 15 1 0.000008024 0.000053818 -0.000178760 16 1 0.000030133 0.000184429 -0.000173885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000555476 RMS 0.000209739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000664982 RMS 0.000125783 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 5 6 7 Trust test= 7.13D-01 RLast= 6.40D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00201 0.00237 0.00237 0.01261 0.01646 Eigenvalues --- 0.02652 0.02681 0.02681 0.03898 0.04093 Eigenvalues --- 0.04532 0.05158 0.05372 0.08956 0.09157 Eigenvalues --- 0.12291 0.12619 0.13828 0.15997 0.16000 Eigenvalues --- 0.16000 0.16005 0.16121 0.20269 0.21956 Eigenvalues --- 0.22001 0.23442 0.27718 0.28519 0.30112 Eigenvalues --- 0.36509 0.37188 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37266 0.37506 Eigenvalues --- 0.53930 0.595951000.000001000.000001000.00000 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=-6.48187461D-06. Quartic linear search produced a step of -0.22202. Iteration 1 RMS(Cart)= 0.00698922 RMS(Int)= 0.00001975 Iteration 2 RMS(Cart)= 0.00002572 RMS(Int)= 0.00000495 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93237 0.00066 -0.00019 0.00204 0.00185 2.93421 R2 2.85097 0.00016 0.00020 0.00058 0.00078 2.85175 R3 2.05167 -0.00010 0.00004 -0.00030 -0.00026 2.05141 R4 2.05006 -0.00005 -0.00020 0.00007 -0.00013 2.04993 R5 2.85097 0.00016 0.00020 0.00058 0.00078 2.85175 R6 2.05167 -0.00010 0.00004 -0.00030 -0.00026 2.05141 R7 2.05006 -0.00005 -0.00020 0.00007 -0.00013 2.04993 R8 2.48692 0.00020 -0.00019 0.00066 0.00047 2.48738 R9 2.03525 -0.00005 -0.00018 0.00006 -0.00013 2.03512 R10 2.48692 0.00020 -0.00019 0.00066 0.00047 2.48738 R11 2.03525 -0.00005 -0.00018 0.00006 -0.00013 2.03512 R12 2.02825 0.00006 0.00006 0.00005 0.00011 2.02836 R13 2.03088 -0.00004 -0.00023 0.00016 -0.00007 2.03081 R14 2.02825 0.00006 0.00006 0.00005 0.00011 2.02836 R15 2.03088 -0.00004 -0.00023 0.00016 -0.00007 2.03081 A1 1.94313 -0.00004 0.00037 0.00014 0.00051 1.94364 A2 1.89041 0.00007 0.00039 0.00033 0.00071 1.89112 A3 1.90954 0.00003 0.00049 -0.00045 0.00004 1.90958 A4 1.91971 -0.00001 -0.00040 -0.00006 -0.00046 1.91924 A5 1.91941 0.00000 -0.00083 0.00064 -0.00019 1.91922 A6 1.88034 -0.00005 -0.00001 -0.00063 -0.00064 1.87970 A7 1.94313 -0.00004 0.00037 0.00014 0.00051 1.94364 A8 1.89041 0.00007 0.00039 0.00033 0.00071 1.89112 A9 1.90954 0.00003 0.00049 -0.00045 0.00004 1.90958 A10 1.91971 -0.00001 -0.00040 -0.00006 -0.00046 1.91924 A11 1.91941 0.00000 -0.00083 0.00064 -0.00019 1.91922 A12 1.88034 -0.00005 -0.00001 -0.00063 -0.00064 1.87970 A13 2.17817 0.00003 0.00001 0.00002 0.00004 2.17820 A14 2.01581 0.00002 0.00048 -0.00023 0.00026 2.01608 A15 2.08895 -0.00004 -0.00043 0.00022 -0.00019 2.08876 A16 2.17817 0.00003 0.00001 0.00002 0.00004 2.17820 A17 2.01581 0.00002 0.00048 -0.00023 0.00026 2.01608 A18 2.08895 -0.00004 -0.00043 0.00022 -0.00019 2.08876 A19 2.12651 0.00008 -0.00018 0.00055 0.00038 2.12689 A20 2.12625 -0.00002 -0.00048 0.00037 -0.00011 2.12614 A21 2.03042 -0.00006 0.00063 -0.00092 -0.00028 2.03014 A22 2.12651 0.00008 -0.00018 0.00055 0.00038 2.12689 A23 2.12625 -0.00002 -0.00048 0.00037 -0.00011 2.12614 A24 2.03042 -0.00006 0.00063 -0.00092 -0.00028 2.03014 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.02879 -0.00001 0.00001 -0.00022 -0.00021 1.02858 D3 -1.01641 0.00000 -0.00047 0.00060 0.00013 -1.01629 D4 -1.02879 0.00001 -0.00001 0.00022 0.00021 -1.02858 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.09639 0.00001 -0.00048 0.00082 0.00034 1.09673 D7 1.01641 0.00000 0.00047 -0.00060 -0.00013 1.01629 D8 -1.09639 -0.00001 0.00048 -0.00082 -0.00034 -1.09673 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -1.98863 -0.00008 -0.00241 -0.01016 -0.01256 -2.00120 D11 1.12860 0.00008 0.00291 -0.00969 -0.00679 1.12181 D12 2.19898 -0.00014 -0.00287 -0.01061 -0.01348 2.18550 D13 -0.96697 0.00002 0.00245 -0.01015 -0.00770 -0.97467 D14 0.13080 -0.00007 -0.00211 -0.01019 -0.01230 0.11850 D15 -3.03515 0.00008 0.00320 -0.00973 -0.00652 -3.04167 D16 1.98863 0.00008 0.00241 0.01016 0.01256 2.00120 D17 -1.12860 -0.00008 -0.00291 0.00969 0.00679 -1.12181 D18 -2.19898 0.00014 0.00287 0.01061 0.01348 -2.18550 D19 0.96697 -0.00002 -0.00245 0.01015 0.00770 0.97467 D20 -0.13080 0.00007 0.00211 0.01019 0.01230 -0.11850 D21 3.03515 -0.00008 -0.00320 0.00973 0.00652 3.04167 D22 -3.12006 -0.00022 -0.00534 0.00008 -0.00526 -3.12531 D23 0.01889 0.00014 -0.00044 0.00176 0.00132 0.02021 D24 -0.00377 -0.00006 0.00019 0.00056 0.00075 -0.00302 D25 3.13517 0.00030 0.00509 0.00224 0.00733 -3.14068 D26 3.12006 0.00022 0.00534 -0.00008 0.00526 3.12531 D27 -0.01889 -0.00014 0.00044 -0.00176 -0.00132 -0.02021 D28 0.00377 0.00006 -0.00019 -0.00056 -0.00075 0.00302 D29 -3.13517 -0.00030 -0.00509 -0.00224 -0.00733 3.14068 Item Value Threshold Converged? Maximum Force 0.000665 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.019327 0.001800 NO RMS Displacement 0.006985 0.001200 NO Predicted change in Energy=-7.091977D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016578 0.205855 0.021613 2 6 0 -0.016578 -0.205855 1.518387 3 6 0 1.362557 -0.167272 2.129804 4 6 0 -1.362557 0.167272 -0.589804 5 6 0 1.738272 0.657321 3.084500 6 6 0 -1.738272 -0.657321 -1.544500 7 1 0 0.424911 1.209284 -0.047923 8 1 0 0.680763 -0.458776 -0.520482 9 1 0 -0.424911 -1.209284 1.587923 10 1 0 -0.680763 0.458776 2.060482 11 1 0 2.071113 -0.867491 1.720607 12 1 0 -2.071113 0.867491 -0.180607 13 1 0 2.737891 0.653643 3.475470 14 1 0 1.059745 1.369090 3.517952 15 1 0 -2.737891 -0.653643 -1.935470 16 1 0 -1.059745 -1.369090 -1.977952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552719 0.000000 3 C 2.528903 1.509084 0.000000 4 C 1.509084 2.528903 3.864510 0.000000 5 C 3.542503 2.505451 1.316267 4.832784 0.000000 6 C 2.505451 3.542503 4.832784 1.316267 5.936522 7 H 1.085560 2.156585 2.741639 2.138800 3.441170 8 H 1.084778 2.169617 2.752060 2.138200 3.919170 9 H 2.156585 1.085560 2.138800 2.741639 3.225418 10 H 2.169617 1.084778 2.138200 2.752060 2.634343 11 H 2.873981 2.199343 1.076940 4.266008 2.072689 12 H 2.199343 2.873981 4.266008 1.076940 5.021605 13 H 4.419862 3.486547 2.091952 5.794539 1.073363 14 H 3.829582 2.763546 2.092620 4.917883 1.074661 15 H 3.486547 4.419862 5.794539 2.091952 6.852355 16 H 2.763546 3.829582 4.917883 2.092620 6.128920 6 7 8 9 10 6 C 0.000000 7 H 3.225418 0.000000 8 H 2.634343 1.752483 0.000000 9 H 3.441170 3.040997 2.496226 0.000000 10 H 3.919170 2.496226 3.058926 1.752483 0.000000 11 H 5.021605 3.186012 2.668820 2.522809 3.073649 12 H 2.072689 2.522809 3.073649 3.186012 2.668820 13 H 6.852355 4.251224 4.629998 4.127548 3.705045 14 H 6.128920 3.625467 4.449008 3.546439 2.445865 15 H 1.073363 4.127548 3.705045 4.251224 4.629998 16 H 1.074661 3.546439 2.445865 3.625467 4.449008 11 12 13 14 15 11 H 0.000000 12 H 4.876763 0.000000 13 H 2.416192 6.044762 0.000000 14 H 3.042303 4.871674 1.824786 0.000000 15 H 6.044762 2.416192 7.808422 6.946459 0.000000 16 H 4.871674 3.042303 6.946459 6.495754 1.824786 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016578 0.205855 -0.748387 2 6 0 -0.016578 -0.205855 0.748387 3 6 0 1.362557 -0.167272 1.359804 4 6 0 -1.362557 0.167272 -1.359804 5 6 0 1.738272 0.657321 2.314500 6 6 0 -1.738272 -0.657321 -2.314500 7 1 0 0.424911 1.209284 -0.817923 8 1 0 0.680763 -0.458776 -1.290482 9 1 0 -0.424911 -1.209284 0.817923 10 1 0 -0.680763 0.458776 1.290482 11 1 0 2.071113 -0.867491 0.950607 12 1 0 -2.071113 0.867491 -0.950607 13 1 0 2.737891 0.653643 2.705470 14 1 0 1.059745 1.369090 2.747952 15 1 0 -2.737891 -0.653643 -2.705470 16 1 0 -1.059745 -1.369090 -2.747952 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9037744 1.3636358 1.3463994 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 213.0814236876 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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) = -231.692535063 A.U. after 9 cycles Convg = 0.7432D-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 -0.000013331 0.000065199 -0.000165331 2 6 0.000013331 -0.000065199 0.000165331 3 6 -0.000020715 0.000163557 0.000011514 4 6 0.000020715 -0.000163557 -0.000011514 5 6 -0.000074129 -0.000145706 -0.000090082 6 6 0.000074129 0.000145706 0.000090082 7 1 0.000000621 0.000008191 0.000032697 8 1 -0.000015971 -0.000013688 0.000012692 9 1 -0.000000621 -0.000008191 -0.000032697 10 1 0.000015971 0.000013688 -0.000012692 11 1 -0.000011151 0.000008520 -0.000009987 12 1 0.000011151 -0.000008520 0.000009987 13 1 -0.000000406 -0.000002039 0.000022635 14 1 0.000026416 0.000027162 -0.000027344 15 1 0.000000406 0.000002039 -0.000022635 16 1 -0.000026416 -0.000027162 0.000027344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165331 RMS 0.000064113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000158029 RMS 0.000038236 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 5 6 7 8 Trust test= 9.45D-01 RLast= 3.81D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00201 0.00237 0.00237 0.01260 0.01617 Eigenvalues --- 0.02681 0.02681 0.02779 0.03941 0.04088 Eigenvalues --- 0.04595 0.05197 0.05369 0.08964 0.09125 Eigenvalues --- 0.12281 0.12623 0.13832 0.15986 0.15998 Eigenvalues --- 0.16000 0.16000 0.16120 0.20391 0.21955 Eigenvalues --- 0.22000 0.22545 0.27556 0.28519 0.31169 Eigenvalues --- 0.36476 0.37196 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37259 0.37501 Eigenvalues --- 0.53930 0.613051000.000001000.000001000.00000 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=-4.65129444D-07. Quartic linear search produced a step of -0.05173. Iteration 1 RMS(Cart)= 0.00039090 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93421 0.00003 -0.00010 0.00031 0.00021 2.93443 R2 2.85175 -0.00011 -0.00004 -0.00030 -0.00034 2.85142 R3 2.05141 0.00001 0.00001 -0.00001 0.00001 2.05142 R4 2.04993 -0.00001 0.00001 -0.00002 -0.00002 2.04992 R5 2.85175 -0.00011 -0.00004 -0.00030 -0.00034 2.85142 R6 2.05141 0.00001 0.00001 -0.00001 0.00001 2.05142 R7 2.04993 -0.00001 0.00001 -0.00002 -0.00002 2.04992 R8 2.48738 -0.00016 -0.00002 -0.00022 -0.00025 2.48714 R9 2.03512 -0.00001 0.00001 -0.00003 -0.00002 2.03510 R10 2.48738 -0.00016 -0.00002 -0.00022 -0.00025 2.48714 R11 2.03512 -0.00001 0.00001 -0.00003 -0.00002 2.03510 R12 2.02836 0.00001 -0.00001 0.00004 0.00003 2.02840 R13 2.03081 -0.00001 0.00000 -0.00003 -0.00003 2.03079 R14 2.02836 0.00001 -0.00001 0.00004 0.00003 2.02840 R15 2.03081 -0.00001 0.00000 -0.00003 -0.00003 2.03079 A1 1.94364 -0.00006 -0.00003 -0.00022 -0.00024 1.94340 A2 1.89112 -0.00001 -0.00004 -0.00004 -0.00007 1.89105 A3 1.90958 0.00001 0.00000 -0.00002 -0.00002 1.90956 A4 1.91924 0.00003 0.00002 0.00010 0.00012 1.91937 A5 1.91922 0.00002 0.00001 0.00003 0.00004 1.91927 A6 1.87970 0.00001 0.00003 0.00015 0.00019 1.87989 A7 1.94364 -0.00006 -0.00003 -0.00022 -0.00024 1.94340 A8 1.89112 -0.00001 -0.00004 -0.00004 -0.00007 1.89105 A9 1.90958 0.00001 0.00000 -0.00002 -0.00002 1.90956 A10 1.91924 0.00003 0.00002 0.00010 0.00012 1.91937 A11 1.91922 0.00002 0.00001 0.00003 0.00004 1.91927 A12 1.87970 0.00001 0.00003 0.00015 0.00019 1.87989 A13 2.17820 0.00002 0.00000 0.00013 0.00013 2.17833 A14 2.01608 -0.00002 -0.00001 -0.00010 -0.00012 2.01596 A15 2.08876 0.00000 0.00001 -0.00001 0.00000 2.08876 A16 2.17820 0.00002 0.00000 0.00013 0.00013 2.17833 A17 2.01608 -0.00002 -0.00001 -0.00010 -0.00012 2.01596 A18 2.08876 0.00000 0.00001 -0.00001 0.00000 2.08876 A19 2.12689 0.00001 -0.00002 0.00012 0.00010 2.12699 A20 2.12614 0.00001 0.00001 0.00006 0.00006 2.12621 A21 2.03014 -0.00002 0.00001 -0.00017 -0.00016 2.02998 A22 2.12689 0.00001 -0.00002 0.00012 0.00010 2.12699 A23 2.12614 0.00001 0.00001 0.00006 0.00006 2.12621 A24 2.03014 -0.00002 0.00001 -0.00017 -0.00016 2.02998 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.02858 0.00000 0.00001 0.00004 0.00005 1.02862 D3 -1.01629 -0.00001 -0.00001 -0.00012 -0.00012 -1.01641 D4 -1.02858 0.00000 -0.00001 -0.00004 -0.00005 -1.02862 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.09673 -0.00001 -0.00002 -0.00015 -0.00017 1.09656 D7 1.01629 0.00001 0.00001 0.00012 0.00012 1.01641 D8 -1.09673 0.00001 0.00002 0.00015 0.00017 -1.09656 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.00120 -0.00001 0.00065 -0.00090 -0.00025 -2.00145 D11 1.12181 0.00001 0.00035 0.00018 0.00053 1.12234 D12 2.18550 0.00002 0.00070 -0.00078 -0.00009 2.18542 D13 -0.97467 0.00003 0.00040 0.00030 0.00070 -0.97397 D14 0.11850 -0.00002 0.00064 -0.00105 -0.00042 0.11809 D15 -3.04167 -0.00001 0.00034 0.00003 0.00037 -3.04130 D16 2.00120 0.00001 -0.00065 0.00090 0.00025 2.00145 D17 -1.12181 -0.00001 -0.00035 -0.00018 -0.00053 -1.12234 D18 -2.18550 -0.00002 -0.00070 0.00078 0.00009 -2.18542 D19 0.97467 -0.00003 -0.00040 -0.00030 -0.00070 0.97397 D20 -0.11850 0.00002 -0.00064 0.00105 0.00042 -0.11809 D21 3.04167 0.00001 -0.00034 -0.00003 -0.00037 3.04130 D22 -3.12531 -0.00002 0.00027 -0.00107 -0.00080 -3.12612 D23 0.02021 -0.00004 -0.00007 -0.00149 -0.00156 0.01865 D24 -0.00302 -0.00001 -0.00004 0.00005 0.00001 -0.00301 D25 -3.14068 -0.00003 -0.00038 -0.00037 -0.00075 -3.14143 D26 3.12531 0.00002 -0.00027 0.00107 0.00080 3.12612 D27 -0.02021 0.00004 0.00007 0.00149 0.00156 -0.01865 D28 0.00302 0.00001 0.00004 -0.00005 -0.00001 0.00301 D29 3.14068 0.00003 0.00038 0.00037 0.00075 3.14143 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001223 0.001800 YES RMS Displacement 0.000391 0.001200 YES Predicted change in Energy=-2.525776D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5527 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5091 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0856 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5091 -DE/DX = -0.0001 ! ! R6 R(2,9) 1.0856 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0848 -DE/DX = 0.0 ! ! R8 R(3,5) 1.3163 -DE/DX = -0.0002 ! ! R9 R(3,11) 1.0769 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3163 -DE/DX = -0.0002 ! ! R11 R(4,12) 1.0769 -DE/DX = 0.0 ! ! R12 R(5,13) 1.0734 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0747 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,4) 111.3624 -DE/DX = -0.0001 ! ! A2 A(2,1,7) 108.3532 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.4109 -DE/DX = 0.0 ! ! A4 A(4,1,7) 109.9646 -DE/DX = 0.0 ! ! A5 A(4,1,8) 109.9634 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.699 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3624 -DE/DX = -0.0001 ! ! A8 A(1,2,9) 108.3532 -DE/DX = 0.0 ! ! A9 A(1,2,10) 109.4109 -DE/DX = 0.0 ! ! A10 A(3,2,9) 109.9646 -DE/DX = 0.0 ! ! A11 A(3,2,10) 109.9634 -DE/DX = 0.0 ! ! A12 A(9,2,10) 107.699 -DE/DX = 0.0 ! ! A13 A(2,3,5) 124.8019 -DE/DX = 0.0 ! ! A14 A(2,3,11) 115.5127 -DE/DX = 0.0 ! ! A15 A(5,3,11) 119.677 -DE/DX = 0.0 ! ! A16 A(1,4,6) 124.8019 -DE/DX = 0.0 ! ! A17 A(1,4,12) 115.5127 -DE/DX = 0.0 ! ! A18 A(6,4,12) 119.677 -DE/DX = 0.0 ! ! A19 A(3,5,13) 121.8619 -DE/DX = 0.0 ! ! A20 A(3,5,14) 121.8191 -DE/DX = 0.0 ! ! A21 A(13,5,14) 116.3187 -DE/DX = 0.0 ! ! A22 A(4,6,15) 121.8619 -DE/DX = 0.0 ! ! A23 A(4,6,16) 121.8191 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.3187 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 58.9332 -DE/DX = 0.0 ! ! D3 D(4,1,2,10) -58.229 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -58.9332 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) 180.0 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) 62.8378 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 58.229 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) -62.8378 -DE/DX = 0.0 ! ! D9 D(8,1,2,10) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) -114.6602 -DE/DX = 0.0 ! ! D11 D(2,1,4,12) 64.2751 -DE/DX = 0.0 ! ! D12 D(7,1,4,6) 125.22 -DE/DX = 0.0 ! ! D13 D(7,1,4,12) -55.8447 -DE/DX = 0.0 ! ! D14 D(8,1,4,6) 6.7897 -DE/DX = 0.0 ! ! D15 D(8,1,4,12) -174.2751 -DE/DX = 0.0 ! ! D16 D(1,2,3,5) 114.6602 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) -64.2751 -DE/DX = 0.0 ! ! D18 D(9,2,3,5) -125.22 -DE/DX = 0.0 ! ! D19 D(9,2,3,11) 55.8447 -DE/DX = 0.0 ! ! D20 D(10,2,3,5) -6.7897 -DE/DX = 0.0 ! ! D21 D(10,2,3,11) 174.2751 -DE/DX = 0.0 ! ! D22 D(2,3,5,13) -179.0672 -DE/DX = 0.0 ! ! D23 D(2,3,5,14) 1.158 -DE/DX = 0.0 ! ! D24 D(11,3,5,13) -0.1732 -DE/DX = 0.0 ! ! D25 D(11,3,5,14) -179.948 -DE/DX = 0.0 ! ! D26 D(1,4,6,15) 179.0672 -DE/DX = 0.0 ! ! D27 D(1,4,6,16) -1.158 -DE/DX = 0.0 ! ! D28 D(12,4,6,15) 0.1732 -DE/DX = 0.0 ! ! D29 D(12,4,6,16) 179.948 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016578 0.205855 0.021613 2 6 0 -0.016578 -0.205855 1.518387 3 6 0 1.362557 -0.167272 2.129804 4 6 0 -1.362557 0.167272 -0.589804 5 6 0 1.738272 0.657321 3.084500 6 6 0 -1.738272 -0.657321 -1.544500 7 1 0 0.424911 1.209284 -0.047923 8 1 0 0.680763 -0.458776 -0.520482 9 1 0 -0.424911 -1.209284 1.587923 10 1 0 -0.680763 0.458776 2.060482 11 1 0 2.071113 -0.867491 1.720607 12 1 0 -2.071113 0.867491 -0.180607 13 1 0 2.737891 0.653643 3.475470 14 1 0 1.059745 1.369090 3.517952 15 1 0 -2.737891 -0.653643 -1.935470 16 1 0 -1.059745 -1.369090 -1.977952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552719 0.000000 3 C 2.528903 1.509084 0.000000 4 C 1.509084 2.528903 3.864510 0.000000 5 C 3.542503 2.505451 1.316267 4.832784 0.000000 6 C 2.505451 3.542503 4.832784 1.316267 5.936522 7 H 1.085560 2.156585 2.741639 2.138800 3.441170 8 H 1.084778 2.169617 2.752060 2.138200 3.919170 9 H 2.156585 1.085560 2.138800 2.741639 3.225418 10 H 2.169617 1.084778 2.138200 2.752060 2.634343 11 H 2.873981 2.199343 1.076940 4.266008 2.072689 12 H 2.199343 2.873981 4.266008 1.076940 5.021605 13 H 4.419862 3.486547 2.091952 5.794539 1.073363 14 H 3.829582 2.763546 2.092620 4.917883 1.074661 15 H 3.486547 4.419862 5.794539 2.091952 6.852355 16 H 2.763546 3.829582 4.917883 2.092620 6.128920 6 7 8 9 10 6 C 0.000000 7 H 3.225418 0.000000 8 H 2.634343 1.752483 0.000000 9 H 3.441170 3.040997 2.496226 0.000000 10 H 3.919170 2.496226 3.058926 1.752483 0.000000 11 H 5.021605 3.186012 2.668820 2.522809 3.073649 12 H 2.072689 2.522809 3.073649 3.186012 2.668820 13 H 6.852355 4.251224 4.629998 4.127548 3.705045 14 H 6.128920 3.625467 4.449008 3.546439 2.445865 15 H 1.073363 4.127548 3.705045 4.251224 4.629998 16 H 1.074661 3.546439 2.445865 3.625467 4.449008 11 12 13 14 15 11 H 0.000000 12 H 4.876763 0.000000 13 H 2.416192 6.044762 0.000000 14 H 3.042303 4.871674 1.824786 0.000000 15 H 6.044762 2.416192 7.808422 6.946459 0.000000 16 H 4.871674 3.042303 6.946459 6.495754 1.824786 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016578 0.205855 -0.748387 2 6 0 -0.016578 -0.205855 0.748387 3 6 0 1.362557 -0.167272 1.359804 4 6 0 -1.362557 0.167272 -1.359804 5 6 0 1.738272 0.657321 2.314500 6 6 0 -1.738272 -0.657321 -2.314500 7 1 0 0.424911 1.209284 -0.817923 8 1 0 0.680763 -0.458776 -1.290482 9 1 0 -0.424911 -1.209284 0.817923 10 1 0 -0.680763 0.458776 1.290482 11 1 0 2.071113 -0.867491 0.950607 12 1 0 -2.071113 0.867491 -0.950607 13 1 0 2.737891 0.653643 2.705470 14 1 0 1.059745 1.369090 2.747952 15 1 0 -2.737891 -0.653643 -2.705470 16 1 0 -1.059745 -1.369090 -2.747952 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9037744 1.3636358 1.3463994 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17280 -11.17259 -11.16819 -11.16799 -11.15789 Alpha occ. eigenvalues -- -11.15789 -1.09905 -1.05397 -0.97642 -0.86628 Alpha occ. eigenvalues -- -0.76232 -0.75262 -0.65911 -0.63804 -0.61325 Alpha occ. eigenvalues -- -0.56624 -0.56536 -0.52799 -0.49672 -0.48253 Alpha occ. eigenvalues -- -0.46363 -0.37252 -0.35298 Alpha virt. eigenvalues -- 0.18366 0.19657 0.28205 0.28623 0.30477 Alpha virt. eigenvalues -- 0.32311 0.33424 0.34209 0.37389 0.37414 Alpha virt. eigenvalues -- 0.37824 0.39226 0.43796 0.51318 0.53003 Alpha virt. eigenvalues -- 0.60374 0.60428 0.85538 0.90356 0.92874 Alpha virt. eigenvalues -- 0.94071 0.98694 0.99992 1.01565 1.01842 Alpha virt. eigenvalues -- 1.09457 1.10512 1.11884 1.12363 1.12454 Alpha virt. eigenvalues -- 1.19316 1.21498 1.27302 1.30312 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36847 1.39492 1.39595 1.42232 Alpha virt. eigenvalues -- 1.43022 1.46175 1.62116 1.66276 1.72138 Alpha virt. eigenvalues -- 1.76259 1.81076 1.98564 2.16347 2.22771 Alpha virt. eigenvalues -- 2.52930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462744 0.234614 -0.082108 0.273915 0.000761 -0.080069 2 C 0.234614 5.462744 0.273915 -0.082108 -0.080069 0.000761 3 C -0.082108 0.273915 5.268736 0.004452 0.544546 -0.000055 4 C 0.273915 -0.082108 0.004452 5.268736 -0.000055 0.544546 5 C 0.000761 -0.080069 0.544546 -0.000055 5.195589 0.000000 6 C -0.080069 0.000761 -0.000055 0.544546 0.000000 5.195589 7 H 0.382626 -0.049120 0.000961 -0.045512 0.000918 0.000952 8 H 0.391638 -0.043505 -0.000105 -0.049610 0.000182 0.001781 9 H -0.049120 0.382626 -0.045512 0.000961 0.000952 0.000918 10 H -0.043505 0.391638 -0.049610 -0.000105 0.001781 0.000182 11 H -0.000137 -0.040130 0.398230 -0.000032 -0.040987 0.000002 12 H -0.040130 -0.000137 -0.000032 0.398230 0.000002 -0.040987 13 H -0.000070 0.002627 -0.051139 0.000001 0.396000 0.000000 14 H 0.000056 -0.001949 -0.054793 -0.000001 0.399789 0.000000 15 H 0.002627 -0.000070 0.000001 -0.051139 0.000000 0.396000 16 H -0.001949 0.000056 -0.000001 -0.054793 0.000000 0.399789 7 8 9 10 11 12 1 C 0.382626 0.391638 -0.049120 -0.043505 -0.000137 -0.040130 2 C -0.049120 -0.043505 0.382626 0.391638 -0.040130 -0.000137 3 C 0.000961 -0.000105 -0.045512 -0.049610 0.398230 -0.000032 4 C -0.045512 -0.049610 0.000961 -0.000105 -0.000032 0.398230 5 C 0.000918 0.000182 0.000952 0.001781 -0.040987 0.000002 6 C 0.000952 0.001781 0.000918 0.000182 0.000002 -0.040987 7 H 0.501041 -0.022600 0.003368 -0.001048 0.000209 -0.000551 8 H -0.022600 0.499307 -0.001048 0.002814 0.001403 0.002210 9 H 0.003368 -0.001048 0.501041 -0.022600 -0.000551 0.000209 10 H -0.001048 0.002814 -0.022600 0.499307 0.002210 0.001403 11 H 0.000209 0.001403 -0.000551 0.002210 0.459304 0.000000 12 H -0.000551 0.002210 0.000209 0.001403 0.000000 0.459304 13 H -0.000010 0.000000 -0.000059 0.000055 -0.002113 0.000000 14 H 0.000061 0.000003 0.000058 0.002262 0.002309 0.000000 15 H -0.000059 0.000055 -0.000010 0.000000 0.000000 -0.002113 16 H 0.000058 0.002262 0.000061 0.000003 0.000000 0.002309 13 14 15 16 1 C -0.000070 0.000056 0.002627 -0.001949 2 C 0.002627 -0.001949 -0.000070 0.000056 3 C -0.051139 -0.054793 0.000001 -0.000001 4 C 0.000001 -0.000001 -0.051139 -0.054793 5 C 0.396000 0.399789 0.000000 0.000000 6 C 0.000000 0.000000 0.396000 0.399789 7 H -0.000010 0.000061 -0.000059 0.000058 8 H 0.000000 0.000003 0.000055 0.002262 9 H -0.000059 0.000058 -0.000010 0.000061 10 H 0.000055 0.002262 0.000000 0.000003 11 H -0.002113 0.002309 0.000000 0.000000 12 H 0.000000 0.000000 -0.002113 0.002309 13 H 0.466138 -0.021660 0.000000 0.000000 14 H -0.021660 0.469510 0.000000 0.000000 15 H 0.000000 0.000000 0.466138 -0.021660 16 H 0.000000 0.000000 -0.021660 0.469510 Mulliken atomic charges: 1 1 C -0.451894 2 C -0.451894 3 C -0.207486 4 C -0.207486 5 C -0.419410 6 C -0.419410 7 H 0.228707 8 H 0.215213 9 H 0.228707 10 H 0.215213 11 H 0.220284 12 H 0.220284 13 H 0.210230 14 H 0.204356 15 H 0.210230 16 H 0.204356 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007974 2 C -0.007974 3 C 0.012798 4 C 0.012798 5 C -0.004824 6 C -0.004824 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 910.3975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.6968 YY= -38.9319 ZZ= -40.5570 XY= -1.4139 XZ= 0.2250 YZ= 2.7045 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3651 YY= 0.1300 ZZ= -1.4951 XY= -1.4139 XZ= 0.2250 YZ= 2.7045 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.7553 YYYY= -111.6063 ZZZZ= -715.9874 XXXY= -44.1255 XXXZ= -207.8625 YYYX= -40.5033 YYYZ= -53.5322 ZZZX= -231.2740 ZZZY= -22.0336 XXYY= -99.2637 XXZZ= -174.3857 YYZZ= -128.4218 XXYZ= -13.7730 YYXZ= -80.9386 ZZXY= 0.5094 N-N= 2.130814236876D+02 E-N=-9.643366092657D+02 KE= 2.312814612424D+02 Symmetry AG KE= 1.171595221790D+02 Symmetry AU KE= 1.141219390634D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,1,B3,2,A2,3,D1,0 C,3,B4,2,A3,1,D2,0 C,4,B5,1,A4,2,D3,0 H,1,B6,4,A5,6,D4,0 H,1,B7,4,A6,6,D5,0 H,2,B8,1,A7,4,D6,0 H,2,B9,1,A8,4,D7,0 H,3,B10,2,A9,1,D8,0 H,4,B11,1,A10,2,D9,0 H,5,B12,3,A11,2,D10,0 H,5,B13,3,A12,2,D11,0 H,6,B14,4,A13,1,D12,0 H,6,B15,4,A14,1,D13,0 Variables: B1=1.55271928 B2=1.50908354 B3=1.50908354 B4=1.31626737 B5=1.31626737 B6=1.08556 B7=1.08477793 B8=1.08556 B9=1.08477793 B10=1.0769404 B11=1.0769404 B12=1.07336319 B13=1.07466068 B14=1.07336319 B15=1.07466068 A1=111.36240008 A2=111.36240008 A3=124.80190849 A4=124.80190849 A5=109.96460936 A6=109.96337127 A7=108.35316214 A8=109.41087245 A9=115.51266199 A10=115.51266199 A11=121.86188568 A12=121.81910668 A13=121.86188568 A14=121.81910668 D1=180. D2=114.66017397 D3=-114.66017397 D4=125.22001846 D5=6.78966536 D6=58.93321191 D7=-58.22896083 D8=-64.27508357 D9=64.27508357 D10=-179.06718722 D11=1.15801849 D12=179.06718722 D13=-1.15801849 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|17-Mar-2011|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.0165781716,0.20585549 36,0.021613089|C,-0.0165781716,-0.2058554936,1.518386911|C,1.362556811 8,-0.1672722283,2.1298042588|C,-1.3625568118,0.1672722283,-0.589804258 8|C,1.7382722663,0.6573206221,3.0845001821|C,-1.7382722663,-0.65732062 21,-1.5445001821|H,0.4249113164,1.209284278,-0.0479227304|H,0.68076277 74,-0.4587761991,-0.5204816169|H,-0.4249113164,-1.209284278,1.58792273 04|H,-0.6807627774,0.4587761991,2.0604816169|H,2.0711130866,-0.8674909 919,1.7206071128|H,-2.0711130866,0.8674909919,-0.1806071128|H,2.737891 064,0.6536432193,3.4754698522|H,1.0597448295,1.3690900176,3.5179519282 |H,-2.737891064,-0.6536432193,-1.9354698522|H,-1.0597448295,-1.3690900 176,-1.9779519282||Version=IA32W-G03RevE.01|State=1-AG|HF=-231.6925351 |RMSD=7.432e-009|RMSF=6.411e-005|Thermal=0.|Dipole=0.,0.,0.|PG=CI [X(C 6H10)]||@ THE ATTENTION SPAN OF A COMPUTER IS AS LONG AS ITS EXTENSION CORD. Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 12:29:44 2011.