Entering Link 1 = C:\G03W\l1.exe PID= 3772. 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 18-Mar-2011 ****************************************** %chk=H:\COMP_MODULE_3\1_5_Hexadiene_continuing_OPT_for_BOAT_IRC.chk --------------------------------------- # opt=calcfc hf/3-21g geom=connectivity --------------------------------------- 1/10=4,18=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; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=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; ----------------------------------------- 1_5_Hexadiene_continuing_OPT_for_BOAT_IRC ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.19544 1.08968 0.78681 C -0.4444 -0.11969 1.42464 C 0.19544 -0.99729 2.16851 C 0.19544 -0.99729 -2.16851 C -0.4444 -0.11969 -1.42464 C 0.19544 1.08968 -0.78681 H -0.32114 1.97735 1.13408 H -1.50008 -0.23853 1.25673 H -1.50008 -0.23853 -1.25673 H 1.19981 1.17589 -1.13507 H -0.32114 1.97735 -1.13408 H 1.19981 1.17589 1.13507 H -0.30597 -1.83627 2.61252 H 1.24846 -0.9146 2.36241 H 1.24846 -0.9146 -2.36241 H -0.30597 -1.83627 -2.61252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5096 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5736 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0842 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0665 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3164 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0755 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0735 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3164 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0739 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0735 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5096 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0755 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0665 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0842 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.9939 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 108.5805 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 109.0225 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.6821 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 109.0589 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 106.1371 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.5293 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 116.0138 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 119.4484 calculate D2E/DX2 analytically ! ! A10 A(2,3,13) 121.8505 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 121.8227 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 116.3266 calculate D2E/DX2 analytically ! ! A13 A(5,4,15) 121.8227 calculate D2E/DX2 analytically ! ! A14 A(5,4,16) 121.8505 calculate D2E/DX2 analytically ! ! A15 A(15,4,16) 116.3266 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 124.5293 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 119.4484 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 116.0138 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 114.9939 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 109.0589 calculate D2E/DX2 analytically ! ! A21 A(1,6,11) 108.6821 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 109.0225 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 108.5805 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 106.1371 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 115.851 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -65.2172 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -122.1735 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 56.7583 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -6.9561 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 171.9757 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -122.7876 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 121.9205 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -121.9205 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.2918 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 122.7876 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.2918 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,13) 179.1711 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,14) -0.9917 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,13) 0.2735 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,14) -179.8893 calculate D2E/DX2 analytically ! ! D20 D(15,4,5,6) 0.9917 calculate D2E/DX2 analytically ! ! D21 D(15,4,5,9) 179.8893 calculate D2E/DX2 analytically ! ! D22 D(16,4,5,6) -179.1711 calculate D2E/DX2 analytically ! ! D23 D(16,4,5,9) -0.2735 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,1) -115.851 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,10) 6.9561 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,11) 122.1735 calculate D2E/DX2 analytically ! ! D27 D(9,5,6,1) 65.2172 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -171.9757 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -56.7583 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 0.195443 1.089683 0.786809 2 6 0 -0.444402 -0.119693 1.424638 3 6 0 0.195443 -0.997294 2.168510 4 6 0 0.195443 -0.997294 -2.168510 5 6 0 -0.444402 -0.119693 -1.424638 6 6 0 0.195443 1.089683 -0.786809 7 1 0 -0.321136 1.977345 1.134083 8 1 0 -1.500075 -0.238531 1.256726 9 1 0 -1.500075 -0.238531 -1.256726 10 1 0 1.199808 1.175887 -1.135070 11 1 0 -0.321136 1.977345 -1.134083 12 1 0 1.199808 1.175887 1.135070 13 1 0 -0.305971 -1.836272 2.612520 14 1 0 1.248462 -0.914604 2.362408 15 1 0 1.248462 -0.914604 -2.362408 16 1 0 -0.305971 -1.836272 -2.612520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509575 0.000000 3 C 2.502912 1.316408 0.000000 4 C 3.617925 3.753705 4.337020 0.000000 5 C 2.600479 2.849276 3.753705 1.316408 0.000000 6 C 1.573618 2.600479 3.617925 2.502912 1.509575 7 H 1.084157 2.120657 3.191453 4.474645 3.310561 8 H 2.204485 1.075529 2.069264 3.896504 2.884143 9 H 2.969001 2.884143 3.896504 2.069264 1.075529 10 H 2.170207 3.306669 4.079841 2.607578 2.113245 11 H 2.178216 3.310561 4.474645 3.191453 2.120657 12 H 1.066520 2.113245 2.607578 4.079841 3.306669 13 H 3.485090 2.092097 1.073520 4.879913 4.389129 14 H 2.758356 2.092148 1.073910 4.652408 4.223670 15 H 3.878606 4.223670 4.652408 1.073910 2.092148 16 H 4.513099 4.389129 4.879913 1.073520 2.092097 6 7 8 9 10 6 C 0.000000 7 H 2.178216 0.000000 8 H 2.969001 2.512975 0.000000 9 H 2.204485 3.466406 2.513452 0.000000 10 H 1.066520 2.846869 3.874356 3.050368 0.000000 11 H 1.084157 2.268166 3.466406 2.512975 1.719188 12 H 2.170207 1.719188 3.050368 3.874356 2.270140 13 H 4.513099 4.090193 2.411812 4.353128 5.038343 14 H 3.878606 3.512234 3.038760 4.594525 4.074908 15 H 2.758356 4.801297 4.594525 3.038760 2.424640 16 H 3.485090 5.346114 4.353128 2.411812 3.677408 11 12 13 14 15 11 H 0.000000 12 H 2.846869 0.000000 13 H 5.346114 3.677408 0.000000 14 H 4.801297 2.424640 1.824360 0.000000 15 H 3.512234 4.074908 5.292980 4.724816 0.000000 16 H 4.090193 5.038343 5.225040 5.292980 1.824360 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195443 1.089683 0.786809 2 6 0 -0.444402 -0.119693 1.424638 3 6 0 0.195443 -0.997294 2.168510 4 6 0 0.195443 -0.997294 -2.168510 5 6 0 -0.444402 -0.119693 -1.424638 6 6 0 0.195443 1.089683 -0.786809 7 1 0 -0.321136 1.977345 1.134083 8 1 0 -1.500075 -0.238531 1.256726 9 1 0 -1.500075 -0.238531 -1.256726 10 1 0 1.199808 1.175887 -1.135070 11 1 0 -0.321136 1.977345 -1.134083 12 1 0 1.199808 1.175887 1.135070 13 1 0 -0.305971 -1.836272 2.612520 14 1 0 1.248462 -0.914604 2.362408 15 1 0 1.248462 -0.914604 -2.362408 16 1 0 -0.305971 -1.836272 -2.612520 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6454332 2.2243439 1.7925829 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" 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 218.7583128829 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 (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.682556959 A.U. after 11 cycles Convg = 0.6608D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652438. There are 27 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 22 vectors were produced by pass 4. 4 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.25D-15 Conv= 1.00D-12. Inverted reduced A of dimension 137 with in-core refinement. Isotropic polarizability for W= 0.000000 55.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.17043 -11.16983 -11.16651 -11.16616 -11.15421 Alpha occ. eigenvalues -- -11.15419 -1.09546 -1.04823 -0.97477 -0.86955 Alpha occ. eigenvalues -- -0.77500 -0.73507 -0.65971 -0.62207 -0.61022 Alpha occ. eigenvalues -- -0.58494 -0.56226 -0.52442 -0.49438 -0.48238 Alpha occ. eigenvalues -- -0.45807 -0.35910 -0.35714 Alpha virt. eigenvalues -- 0.18095 0.20768 0.27500 0.28051 0.30940 Alpha virt. eigenvalues -- 0.31409 0.33415 0.33597 0.35637 0.38158 Alpha virt. eigenvalues -- 0.41264 0.43515 0.45944 0.46675 0.58417 Alpha virt. eigenvalues -- 0.58926 0.63537 0.84003 0.92948 0.94617 Alpha virt. eigenvalues -- 0.95141 0.97743 1.00981 1.02102 1.07985 Alpha virt. eigenvalues -- 1.08421 1.09135 1.10577 1.12331 1.13125 Alpha virt. eigenvalues -- 1.17276 1.20975 1.27094 1.31455 1.33136 Alpha virt. eigenvalues -- 1.35119 1.36089 1.37871 1.40383 1.42523 Alpha virt. eigenvalues -- 1.42866 1.47062 1.59684 1.68781 1.69353 Alpha virt. eigenvalues -- 1.76391 1.91322 1.96107 2.15221 2.23694 Alpha virt. eigenvalues -- 2.65308 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449151 0.275242 -0.080550 0.001303 -0.065032 0.220909 2 C 0.275242 5.260880 0.549184 0.000085 -0.014519 -0.065032 3 C -0.080550 0.549184 5.188935 -0.000237 0.000085 0.001303 4 C 0.001303 0.000085 -0.000237 5.188935 0.549184 -0.080550 5 C -0.065032 -0.014519 0.000085 0.549184 5.260880 0.275242 6 C 0.220909 -0.065032 0.001303 -0.080550 0.275242 5.449151 7 H 0.387192 -0.050175 0.001139 -0.000035 0.002705 -0.045222 8 H -0.040484 0.399501 -0.041009 -0.000010 0.000265 0.000078 9 H 0.000078 0.000265 -0.000010 -0.041009 0.399501 -0.040484 10 H -0.038464 0.002571 -0.000003 0.001073 -0.050699 0.394213 11 H -0.045222 0.002705 -0.000035 0.001139 -0.050175 0.387192 12 H 0.394213 -0.050699 0.001073 -0.000003 0.002571 -0.038464 13 H 0.002679 -0.050959 0.395892 0.000005 0.000013 -0.000066 14 H -0.001767 -0.055189 0.400196 -0.000007 0.000024 0.000014 15 H 0.000014 0.000024 -0.000007 0.400196 -0.055189 -0.001767 16 H -0.000066 0.000013 0.000005 0.395892 -0.050959 0.002679 7 8 9 10 11 12 1 C 0.387192 -0.040484 0.000078 -0.038464 -0.045222 0.394213 2 C -0.050175 0.399501 0.000265 0.002571 0.002705 -0.050699 3 C 0.001139 -0.041009 -0.000010 -0.000003 -0.000035 0.001073 4 C -0.000035 -0.000010 -0.041009 0.001073 0.001139 -0.000003 5 C 0.002705 0.000265 0.399501 -0.050699 -0.050175 0.002571 6 C -0.045222 0.000078 -0.040484 0.394213 0.387192 -0.038464 7 H 0.510710 -0.000789 0.000061 0.001979 -0.003846 -0.026017 8 H -0.000789 0.460579 0.001016 -0.000009 0.000061 0.002287 9 H 0.000061 0.001016 0.460579 0.002287 -0.000789 -0.000009 10 H 0.001979 -0.000009 0.002287 0.487790 -0.026017 -0.004313 11 H -0.003846 0.000061 -0.000789 -0.026017 0.510710 0.001979 12 H -0.026017 0.002287 -0.000009 -0.004313 0.001979 0.487790 13 H -0.000069 -0.002074 -0.000002 0.000001 0.000001 0.000061 14 H 0.000064 0.002325 0.000001 -0.000005 -0.000001 0.002406 15 H -0.000001 0.000001 0.002325 0.002406 0.000064 -0.000005 16 H 0.000001 -0.000002 -0.002074 0.000061 -0.000069 0.000001 13 14 15 16 1 C 0.002679 -0.001767 0.000014 -0.000066 2 C -0.050959 -0.055189 0.000024 0.000013 3 C 0.395892 0.400196 -0.000007 0.000005 4 C 0.000005 -0.000007 0.400196 0.395892 5 C 0.000013 0.000024 -0.055189 -0.050959 6 C -0.000066 0.000014 -0.001767 0.002679 7 H -0.000069 0.000064 -0.000001 0.000001 8 H -0.002074 0.002325 0.000001 -0.000002 9 H -0.000002 0.000001 0.002325 -0.002074 10 H 0.000001 -0.000005 0.002406 0.000061 11 H 0.000001 -0.000001 0.000064 -0.000069 12 H 0.000061 0.002406 -0.000005 0.000001 13 H 0.467842 -0.021801 0.000000 0.000000 14 H -0.021801 0.470856 0.000000 0.000000 15 H 0.000000 0.000000 0.470856 -0.021801 16 H 0.000000 0.000000 -0.021801 0.467842 Mulliken atomic charges: 1 1 C -0.459198 2 C -0.203898 3 C -0.415963 4 C -0.415963 5 C -0.203898 6 C -0.459198 7 H 0.222303 8 H 0.218264 9 H 0.218264 10 H 0.227129 11 H 0.222303 12 H 0.227129 13 H 0.208480 14 H 0.202884 15 H 0.202884 16 H 0.208480 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009766 2 C 0.014366 3 C -0.004600 4 C -0.004600 5 C 0.014366 6 C -0.009766 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 APT atomic charges: 1 1 C 0.099428 2 C 0.014368 3 C -0.132182 4 C -0.132183 5 C 0.014366 6 C 0.099428 7 H -0.038881 8 H 0.017971 9 H 0.017970 10 H -0.027600 11 H -0.038881 12 H -0.027602 13 H 0.032165 14 H 0.034733 15 H 0.034734 16 H 0.032166 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.032945 2 C 0.032339 3 C -0.065284 4 C -0.065283 5 C 0.032336 6 C 0.032947 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 APT charges= 0.00000 Electronic spatial extent (au): = 732.6801 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0467 Y= 0.3790 Z= 0.0000 Tot= 0.3819 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3938 YY= -38.2720 ZZ= -41.5196 XY= 0.4816 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3346 YY= 0.4565 ZZ= -2.7911 XY= 0.4816 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4873 YYY= 0.8829 ZZZ= 0.0000 XYY= -1.6911 XXY= -0.5190 XXZ= 0.0000 XZZ= 4.0361 YZZ= -7.7808 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.8724 YYYY= -256.2716 ZZZZ= -701.4359 XXXY= -3.4112 XXXZ= 0.0000 YYYX= -3.8204 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.5536 XXZZ= -118.6204 YYZZ= -136.8188 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.4582 N-N= 2.187583128829D+02 E-N=-9.758134174220D+02 KE= 2.313198530162D+02 Symmetry A' KE= 1.162622834877D+02 Symmetry A" KE= 1.150575695285D+02 Exact polarizability: 51.995 -4.260 59.452 0.000 0.000 56.437 Approx polarizability: 48.713 -5.729 50.348 0.000 0.000 40.913 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010149875 0.000410844 -0.001876785 2 6 -0.000111957 -0.001018166 0.000084678 3 6 -0.000742008 0.000685106 -0.000446680 4 6 -0.000742008 0.000685106 0.000446680 5 6 -0.000111957 -0.001018166 -0.000084678 6 6 -0.010149875 0.000410844 0.001876785 7 1 -0.001834428 0.000590223 -0.000182187 8 1 -0.000067328 -0.000234540 -0.000066914 9 1 -0.000067328 -0.000234540 0.000066914 10 1 0.012373974 -0.000551926 -0.003062363 11 1 -0.001834428 0.000590223 0.000182187 12 1 0.012373974 -0.000551926 0.003062363 13 1 0.000035324 0.000129317 -0.000094191 14 1 0.000496299 -0.000010859 0.000076413 15 1 0.000496299 -0.000010859 -0.000076413 16 1 0.000035324 0.000129317 0.000094191 ------------------------------------------------------------------- Cartesian Forces: Max 0.012373974 RMS 0.003390395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012608206 RMS 0.002215034 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 -- analytic derivatives used. Eigenvalues --- -0.00385 0.00199 0.00363 0.02424 0.02545 Eigenvalues --- 0.03654 0.03738 0.04681 0.04791 0.05172 Eigenvalues --- 0.05224 0.05259 0.05547 0.09085 0.10066 Eigenvalues --- 0.12754 0.12755 0.13408 0.13566 0.14462 Eigenvalues --- 0.14919 0.16142 0.16415 0.19602 0.20562 Eigenvalues --- 0.23502 0.24976 0.31710 0.32334 0.34582 Eigenvalues --- 0.36820 0.37329 0.39052 0.39397 0.39597 Eigenvalues --- 0.39654 0.39971 0.39981 0.41057 0.41403 Eigenvalues --- 0.74042 0.741511000.000001000.000001000.00000 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=-3.85051452D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00796477 RMS(Int)= 0.00007955 Iteration 2 RMS(Cart)= 0.00007492 RMS(Int)= 0.00001299 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85268 0.00034 0.00000 0.00143 0.00143 2.85412 R2 2.97371 0.00056 0.00000 0.00530 0.00530 2.97901 R3 2.04876 0.00130 0.00000 0.00222 0.00222 2.05098 R4 2.01543 0.01261 0.00000 0.02970 0.02970 2.04514 R5 2.48765 -0.00090 0.00000 -0.00122 -0.00122 2.48643 R6 2.03246 0.00010 0.00000 0.00015 0.00015 2.03260 R7 2.02866 -0.00016 0.00000 -0.00033 -0.00033 2.02833 R8 2.02940 0.00050 0.00000 0.00118 0.00118 2.03058 R9 2.48765 -0.00090 0.00000 -0.00122 -0.00122 2.48643 R10 2.02940 0.00050 0.00000 0.00118 0.00118 2.03058 R11 2.02866 -0.00016 0.00000 -0.00033 -0.00033 2.02833 R12 2.85268 0.00034 0.00000 0.00143 0.00143 2.85412 R13 2.03246 0.00010 0.00000 0.00015 0.00015 2.03260 R14 2.01543 0.01261 0.00000 0.02970 0.02970 2.04514 R15 2.04876 0.00130 0.00000 0.00222 0.00222 2.05098 A1 2.00702 -0.00063 0.00000 -0.00436 -0.00439 2.00263 A2 1.89509 0.00009 0.00000 0.00129 0.00129 1.89638 A3 1.90280 0.00015 0.00000 -0.00353 -0.00358 1.89922 A4 1.89686 -0.00001 0.00000 -0.00012 -0.00011 1.89675 A5 1.90344 -0.00041 0.00000 -0.00589 -0.00592 1.89751 A6 1.85244 0.00094 0.00000 0.01429 0.01430 1.86674 A7 2.17345 -0.00048 0.00000 -0.00166 -0.00166 2.17179 A8 2.02482 0.00040 0.00000 0.00170 0.00170 2.02652 A9 2.08477 0.00008 0.00000 -0.00004 -0.00004 2.08472 A10 2.12669 -0.00009 0.00000 -0.00019 -0.00019 2.12650 A11 2.12621 0.00008 0.00000 0.00037 0.00037 2.12658 A12 2.03028 0.00001 0.00000 -0.00018 -0.00018 2.03010 A13 2.12621 0.00008 0.00000 0.00037 0.00037 2.12658 A14 2.12669 -0.00009 0.00000 -0.00019 -0.00019 2.12650 A15 2.03028 0.00001 0.00000 -0.00018 -0.00018 2.03010 A16 2.17345 -0.00048 0.00000 -0.00166 -0.00166 2.17179 A17 2.08477 0.00008 0.00000 -0.00004 -0.00004 2.08472 A18 2.02482 0.00040 0.00000 0.00170 0.00170 2.02652 A19 2.00702 -0.00063 0.00000 -0.00436 -0.00439 2.00263 A20 1.90344 -0.00041 0.00000 -0.00589 -0.00592 1.89751 A21 1.89686 -0.00001 0.00000 -0.00012 -0.00011 1.89675 A22 1.90280 0.00015 0.00000 -0.00353 -0.00358 1.89922 A23 1.89509 0.00009 0.00000 0.00129 0.00129 1.89638 A24 1.85244 0.00094 0.00000 0.01429 0.01430 1.86674 D1 2.02198 -0.00010 0.00000 0.00461 0.00462 2.02660 D2 -1.13826 -0.00008 0.00000 0.00481 0.00482 -1.13344 D3 -2.13233 -0.00048 0.00000 0.00244 0.00243 -2.12989 D4 0.99062 -0.00046 0.00000 0.00264 0.00264 0.99325 D5 -0.12141 0.00077 0.00000 0.01818 0.01817 -0.10323 D6 3.00154 0.00079 0.00000 0.01838 0.01837 3.01991 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.14305 0.00057 0.00000 0.01231 0.01229 -2.13076 D9 2.12791 -0.00033 0.00000 -0.00141 -0.00142 2.12649 D10 -2.12791 0.00033 0.00000 0.00142 0.00142 -2.12649 D11 2.01222 0.00090 0.00000 0.01373 0.01371 2.02594 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.14305 -0.00057 0.00000 -0.01231 -0.01229 2.13076 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01222 -0.00090 0.00000 -0.01373 -0.01371 -2.02594 D16 3.12713 0.00002 0.00000 0.00072 0.00072 3.12785 D17 -0.01731 -0.00002 0.00000 -0.00025 -0.00025 -0.01756 D18 0.00477 0.00000 0.00000 0.00050 0.00050 0.00527 D19 -3.13966 -0.00005 0.00000 -0.00047 -0.00047 -3.14013 D20 0.01731 0.00002 0.00000 0.00025 0.00025 0.01756 D21 3.13966 0.00005 0.00000 0.00047 0.00047 3.14013 D22 -3.12713 -0.00002 0.00000 -0.00072 -0.00072 -3.12785 D23 -0.00477 0.00000 0.00000 -0.00050 -0.00050 -0.00527 D24 -2.02198 0.00010 0.00000 -0.00461 -0.00462 -2.02660 D25 0.12141 -0.00077 0.00000 -0.01818 -0.01817 0.10323 D26 2.13233 0.00048 0.00000 -0.00244 -0.00243 2.12989 D27 1.13826 0.00008 0.00000 -0.00481 -0.00482 1.13344 D28 -3.00154 -0.00079 0.00000 -0.01838 -0.01837 -3.01991 D29 -0.99062 0.00046 0.00000 -0.00264 -0.00264 -0.99325 Item Value Threshold Converged? Maximum Force 0.012608 0.000450 NO RMS Force 0.002215 0.000300 NO Maximum Displacement 0.029085 0.001800 NO RMS Displacement 0.007992 0.001200 NO Predicted change in Energy=-4.545108D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193078 1.093081 0.788211 2 6 0 -0.446573 -0.120330 1.420343 3 6 0 0.193539 -0.995611 2.165580 4 6 0 0.193539 -0.995611 -2.165580 5 6 0 -0.446573 -0.120330 -1.420343 6 6 0 0.193078 1.093081 -0.788211 7 1 0 -0.326676 1.980225 1.135744 8 1 0 -1.500870 -0.244116 1.246954 9 1 0 -1.500870 -0.244116 -1.246954 10 1 0 1.215199 1.169707 -1.135541 11 1 0 -0.326676 1.980225 -1.135744 12 1 0 1.215199 1.169707 1.135541 13 1 0 -0.305962 -1.837846 2.605138 14 1 0 1.245838 -0.908590 2.364880 15 1 0 1.245838 -0.908590 -2.364880 16 1 0 -0.305962 -1.837846 -2.605138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510334 0.000000 3 C 2.501954 1.315764 0.000000 4 C 3.617666 3.746292 4.331159 0.000000 5 C 2.599852 2.840687 3.746292 1.315764 0.000000 6 C 1.576422 2.599852 3.617666 2.501954 1.510334 7 H 1.085333 2.123135 3.191673 4.474926 3.310633 8 H 2.206354 1.075606 2.068729 3.883446 2.870774 9 H 2.966387 2.870774 3.883446 2.068729 1.075606 10 H 2.179777 3.310322 4.077964 2.606410 2.122921 11 H 2.181461 3.310633 4.474926 3.191673 2.123135 12 H 1.082239 2.122921 2.606410 4.077964 3.310322 13 H 3.484335 2.091260 1.073346 4.870176 4.378828 14 H 2.756968 2.092309 1.074536 4.651878 4.220607 15 H 3.880332 4.220607 4.651878 1.074536 2.092309 16 H 4.511562 4.378828 4.870176 1.073346 2.091260 6 7 8 9 10 6 C 0.000000 7 H 2.181461 0.000000 8 H 2.966387 2.517695 0.000000 9 H 2.206354 3.464632 2.493909 0.000000 10 H 1.082239 2.862352 3.879718 3.064040 0.000000 11 H 1.085333 2.271489 3.464632 2.517695 1.741929 12 H 2.179777 1.741929 3.064040 3.879718 2.271083 13 H 4.511562 4.091113 2.410901 4.336634 5.035076 14 H 3.880332 3.511243 3.039028 4.585987 4.071021 15 H 2.756968 4.803376 4.585987 3.039028 2.414857 16 H 3.484335 5.345306 4.336634 2.410901 3.676822 11 12 13 14 15 11 H 0.000000 12 H 2.862352 0.000000 13 H 5.345306 3.676822 0.000000 14 H 4.803376 2.414857 1.824643 0.000000 15 H 3.511243 4.071021 5.288921 4.729760 0.000000 16 H 4.091113 5.035076 5.210277 5.288921 1.824643 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194719 1.092072 0.788211 2 6 0 -0.445199 -0.121198 1.420343 3 6 0 0.194719 -0.996620 2.165580 4 6 0 0.194719 -0.996620 -2.165580 5 6 0 -0.445199 -0.121198 -1.420343 6 6 0 0.194719 1.092072 -0.788211 7 1 0 -0.324839 1.979330 1.135744 8 1 0 -1.499524 -0.244751 1.246954 9 1 0 -1.499524 -0.244751 -1.246954 10 1 0 1.216857 1.168473 -1.135541 11 1 0 -0.324839 1.979330 -1.135744 12 1 0 1.216857 1.168473 1.135541 13 1 0 -0.304967 -1.838744 2.605138 14 1 0 1.247038 -0.909831 2.364880 15 1 0 1.247038 -0.909831 -2.364880 16 1 0 -0.304967 -1.838744 -2.605138 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6348302 2.2299047 1.7960377 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" 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 218.6819178863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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) = -231.683022473 A.U. after 10 cycles Convg = 0.4720D-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 -0.000609721 0.000110373 -0.000088257 2 6 0.000010988 -0.000018724 -0.000005551 3 6 -0.000015912 0.000031323 0.000040294 4 6 -0.000015912 0.000031323 -0.000040294 5 6 0.000010988 -0.000018724 0.000005551 6 6 -0.000609721 0.000110373 0.000088257 7 1 -0.000063850 -0.000008867 -0.000003953 8 1 0.000011606 -0.000031666 -0.000039545 9 1 0.000011606 -0.000031666 0.000039545 10 1 0.000661298 -0.000080259 -0.000136982 11 1 -0.000063850 -0.000008867 0.000003953 12 1 0.000661298 -0.000080259 0.000136982 13 1 0.000000560 -0.000000511 -0.000002451 14 1 0.000005031 -0.000001670 -0.000000021 15 1 0.000005031 -0.000001670 0.000000021 16 1 0.000000560 -0.000000511 0.000002451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000661298 RMS 0.000189794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000662843 RMS 0.000116551 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= 1.02D+00 RLast= 6.71D-02 DXMaxT set to 3.00D-01 Eigenvalues --- -0.00385 0.00199 0.00363 0.02424 0.02545 Eigenvalues --- 0.03654 0.03738 0.04681 0.04795 0.05172 Eigenvalues --- 0.05224 0.05260 0.05568 0.09086 0.10065 Eigenvalues --- 0.12754 0.12755 0.13408 0.13566 0.14462 Eigenvalues --- 0.14919 0.16142 0.16415 0.19602 0.20563 Eigenvalues --- 0.23502 0.24977 0.31710 0.32334 0.34590 Eigenvalues --- 0.36820 0.37312 0.39052 0.39397 0.39521 Eigenvalues --- 0.39597 0.39761 0.39971 0.39990 0.41057 Eigenvalues --- 0.74042 0.741591000.000001000.000001000.00000 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=-3.85051430D-03. Quartic linear search produced a step of 0.06208. Iteration 1 RMS(Cart)= 0.00412898 RMS(Int)= 0.00000581 Iteration 2 RMS(Cart)= 0.00000825 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85412 0.00001 0.00009 -0.00001 0.00008 2.85420 R2 2.97901 0.00004 0.00033 -0.00013 0.00014 2.97914 R3 2.05098 0.00002 0.00014 -0.00014 0.00000 2.05098 R4 2.04514 0.00066 0.00184 -0.00015 0.00118 2.04632 R5 2.48643 0.00000 -0.00008 0.00008 0.00001 2.48644 R6 2.03260 0.00000 0.00001 -0.00003 -0.00002 2.03258 R7 2.02833 0.00000 -0.00002 0.00002 0.00000 2.02833 R8 2.03058 0.00000 0.00007 -0.00006 0.00001 2.03059 R9 2.48643 0.00000 -0.00008 0.00008 0.00001 2.48644 R10 2.03058 0.00000 0.00007 -0.00006 0.00001 2.03059 R11 2.02833 0.00000 -0.00002 0.00002 0.00000 2.02833 R12 2.85412 0.00001 0.00009 -0.00001 0.00008 2.85420 R13 2.03260 0.00000 0.00001 -0.00004 -0.00002 2.03258 R14 2.04514 0.00066 0.00184 -0.00015 0.00118 2.04632 R15 2.05098 0.00002 0.00014 -0.00014 0.00000 2.05098 A1 2.00263 0.00001 -0.00027 0.00032 0.00012 2.00275 A2 1.89638 -0.00001 0.00008 -0.00008 0.00000 1.89638 A3 1.89922 -0.00002 -0.00022 -0.00034 -0.00039 1.89883 A4 1.89675 -0.00001 -0.00001 0.00011 0.00021 1.89696 A5 1.89751 -0.00003 -0.00037 -0.00015 -0.00024 1.89728 A6 1.86674 0.00006 0.00089 0.00014 0.00032 1.86707 A7 2.17179 0.00000 -0.00010 0.00006 -0.00004 2.17175 A8 2.02652 0.00001 0.00011 0.00003 0.00013 2.02666 A9 2.08472 0.00000 0.00000 -0.00009 -0.00009 2.08463 A10 2.12650 0.00000 -0.00001 -0.00001 -0.00002 2.12648 A11 2.12658 0.00000 0.00002 0.00000 0.00003 2.12660 A12 2.03010 0.00000 -0.00001 0.00001 0.00000 2.03010 A13 2.12658 0.00000 0.00002 0.00000 0.00003 2.12660 A14 2.12650 0.00000 -0.00001 -0.00001 -0.00002 2.12648 A15 2.03010 0.00000 -0.00001 0.00001 0.00000 2.03010 A16 2.17179 0.00000 -0.00010 0.00005 -0.00004 2.17175 A17 2.08472 0.00000 0.00000 -0.00009 -0.00009 2.08463 A18 2.02652 0.00001 0.00011 0.00004 0.00013 2.02666 A19 2.00263 0.00001 -0.00027 0.00031 0.00012 2.00275 A20 1.89751 -0.00003 -0.00037 -0.00017 -0.00024 1.89728 A21 1.89675 -0.00001 -0.00001 0.00013 0.00021 1.89696 A22 1.89922 -0.00002 -0.00022 -0.00037 -0.00039 1.89883 A23 1.89638 -0.00001 0.00008 -0.00005 0.00000 1.89638 A24 1.86674 0.00006 0.00089 0.00014 0.00032 1.86707 D1 2.02660 0.00002 0.00029 0.00447 0.00457 2.03117 D2 -1.13344 0.00002 0.00030 0.00411 0.00422 -1.12922 D3 -2.12989 0.00001 0.00015 0.00477 0.00492 -2.12497 D4 0.99325 0.00001 0.00016 0.00441 0.00457 0.99783 D5 -0.10323 0.00007 0.00113 0.00471 0.00509 -0.09814 D6 3.01991 0.00007 0.00114 0.00435 0.00474 3.02466 D7 0.00000 0.00000 0.00000 -0.00057 0.00000 0.00000 D8 -2.13076 0.00004 0.00076 -0.00018 0.00060 -2.13015 D9 2.12649 -0.00001 -0.00009 -0.00033 0.00023 2.12673 D10 -2.12649 0.00001 0.00009 -0.00076 -0.00023 -2.12673 D11 2.02594 0.00006 0.00085 -0.00038 0.00037 2.02630 D12 0.00000 0.00000 0.00000 -0.00052 0.00000 0.00000 D13 2.13076 -0.00004 -0.00076 -0.00091 -0.00060 2.13015 D14 0.00000 0.00000 0.00000 -0.00052 0.00000 0.00000 D15 -2.02594 -0.00006 -0.00085 -0.00067 -0.00037 -2.02630 D16 3.12785 0.00000 0.00004 -0.00037 -0.00032 3.12752 D17 -0.01756 0.00000 -0.00002 -0.00041 -0.00043 -0.01798 D18 0.00527 0.00000 0.00003 0.00000 0.00003 0.00530 D19 -3.14013 0.00000 -0.00003 -0.00004 -0.00007 -3.14020 D20 0.01756 0.00000 0.00002 0.00041 0.00043 0.01798 D21 3.14013 0.00000 0.00003 0.00004 0.00007 3.14020 D22 -3.12785 0.00000 -0.00004 0.00037 0.00032 -3.12752 D23 -0.00527 0.00000 -0.00003 0.00000 -0.00003 -0.00530 D24 -2.02660 -0.00002 -0.00029 -0.00448 -0.00457 -2.03117 D25 0.10323 -0.00007 -0.00113 -0.00476 -0.00509 0.09814 D26 2.12989 -0.00001 -0.00015 -0.00482 -0.00492 2.12497 D27 1.13344 -0.00002 -0.00030 -0.00412 -0.00422 1.12922 D28 -3.01991 -0.00007 -0.00114 -0.00440 -0.00474 -3.02466 D29 -0.99325 -0.00001 -0.00016 -0.00446 -0.00457 -0.99783 Item Value Threshold Converged? Maximum Force 0.000663 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.014375 0.001800 NO RMS Displacement 0.003976 0.001200 NO Predicted change in Energy=-2.477018D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193591 1.092126 0.788248 2 6 0 -0.446430 -0.121049 1.420561 3 6 0 0.192422 -0.993758 2.169888 4 6 0 0.192422 -0.993758 -2.169888 5 6 0 -0.446430 -0.121049 -1.420561 6 6 0 0.193591 1.092126 -0.788248 7 1 0 -0.325636 1.979495 1.135998 8 1 0 -1.499949 -0.246810 1.243973 9 1 0 -1.499949 -0.246810 -1.243973 10 1 0 1.216457 1.167861 -1.135534 11 1 0 -0.325636 1.979495 -1.135998 12 1 0 1.216457 1.167861 1.135534 13 1 0 -0.307366 -1.835736 2.609608 14 1 0 1.243940 -0.904847 2.372487 15 1 0 1.243940 -0.904847 -2.372487 16 1 0 -0.307366 -1.835736 -2.609608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510378 0.000000 3 C 2.501968 1.315768 0.000000 4 C 3.619597 3.749810 4.339776 0.000000 5 C 2.600049 2.841122 3.749810 1.315768 0.000000 6 C 1.576495 2.600049 3.619597 2.501968 1.510378 7 H 1.085334 2.123171 3.190227 4.476327 3.311023 8 H 2.206471 1.075594 2.068665 3.882847 2.868006 9 H 2.964920 2.868006 3.882847 2.068665 1.075594 10 H 2.180121 3.310605 4.080081 2.605980 2.123141 11 H 2.181683 3.311023 4.476327 3.190227 2.123171 12 H 1.082866 2.123141 2.605980 4.080081 3.310605 13 H 3.484349 2.091249 1.073345 4.878760 4.381981 14 H 2.756982 2.092332 1.074542 4.663342 4.225979 15 H 3.883475 4.225979 4.663342 1.074542 2.092332 16 H 4.513176 4.381981 4.878760 1.073345 2.091249 6 7 8 9 10 6 C 0.000000 7 H 2.181683 0.000000 8 H 2.964920 2.519346 0.000000 9 H 2.206471 3.464060 2.487945 0.000000 10 H 1.082866 2.862981 3.878429 3.064624 0.000000 11 H 1.085334 2.271996 3.464060 2.519346 1.742642 12 H 2.180121 1.742642 3.064624 3.878429 2.271068 13 H 4.513176 4.089969 2.410789 4.335554 5.036837 14 H 3.883475 3.508832 3.038994 4.587016 4.074689 15 H 2.756982 4.805462 4.587016 3.038994 2.413903 16 H 3.484349 5.346577 4.335554 2.410789 3.676483 11 12 13 14 15 11 H 0.000000 12 H 2.862981 0.000000 13 H 5.346577 3.676483 0.000000 14 H 4.805462 2.413903 1.824645 0.000000 15 H 3.508832 4.074689 5.300413 4.744974 0.000000 16 H 4.089969 5.036837 5.219217 5.300413 1.824645 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194504 1.091197 0.788248 2 6 0 -0.444838 -0.122336 1.420561 3 6 0 0.194504 -0.994687 2.169888 4 6 0 0.194504 -0.994687 -2.169888 5 6 0 -0.444838 -0.122336 -1.420561 6 6 0 0.194504 1.091197 -0.788248 7 1 0 -0.325220 1.978275 1.135998 8 1 0 -1.498286 -0.248687 1.243973 9 1 0 -1.498286 -0.248687 -1.243973 10 1 0 1.217328 1.167505 -1.135534 11 1 0 -0.325220 1.978275 -1.135998 12 1 0 1.217328 1.167505 1.135534 13 1 0 -0.304813 -1.836945 2.609608 14 1 0 1.245971 -0.905187 2.372487 15 1 0 1.245971 -0.905187 -2.372487 16 1 0 -0.304813 -1.836945 -2.609608 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6469746 2.2245653 1.7934646 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" 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 218.6415790290 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.683024966 A.U. after 9 cycles Convg = 0.4720D-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 -0.000191059 0.000054498 -0.000025864 2 6 0.000004863 -0.000001531 -0.000008353 3 6 -0.000001720 0.000011860 0.000018382 4 6 -0.000001720 0.000011860 -0.000018382 5 6 0.000004863 -0.000001531 0.000008353 6 6 -0.000191059 0.000054498 0.000025864 7 1 -0.000044420 -0.000002254 -0.000015120 8 1 0.000007441 -0.000011509 -0.000019413 9 1 0.000007441 -0.000011509 0.000019413 10 1 0.000225866 -0.000050958 -0.000021639 11 1 -0.000044420 -0.000002254 0.000015120 12 1 0.000225866 -0.000050958 0.000021639 13 1 -0.000000712 0.000000885 0.000001724 14 1 -0.000000257 -0.000000990 -0.000001406 15 1 -0.000000257 -0.000000990 0.000001406 16 1 -0.000000712 0.000000885 -0.000001724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225866 RMS 0.000063764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000216727 RMS 0.000040127 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 1 2 3 Trust test= 1.01D+00 RLast= 1.64D-02 DXMaxT set to 3.00D-01 Eigenvalues --- -0.00385 0.00199 0.00372 0.02424 0.02545 Eigenvalues --- 0.03654 0.03740 0.04681 0.04793 0.05172 Eigenvalues --- 0.05224 0.05260 0.05578 0.09086 0.10065 Eigenvalues --- 0.12754 0.12755 0.13407 0.13566 0.14462 Eigenvalues --- 0.14919 0.16142 0.16415 0.19602 0.20564 Eigenvalues --- 0.23502 0.24990 0.31705 0.32334 0.34556 Eigenvalues --- 0.36820 0.37192 0.38096 0.39052 0.39399 Eigenvalues --- 0.39597 0.39681 0.39971 0.39984 0.41057 Eigenvalues --- 0.74042 0.741591000.000001000.000001000.00000 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=-3.85051429D-03. Quartic linear search produced a step of 0.65566. Iteration 1 RMS(Cart)= 0.00297780 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85420 -0.00001 0.00005 -0.00004 0.00001 2.85421 R2 2.97914 -0.00003 0.00009 -0.00017 -0.00008 2.97906 R3 2.05098 0.00001 0.00000 0.00002 0.00002 2.05101 R4 2.04632 0.00022 0.00078 -0.00021 0.00056 2.04688 R5 2.48644 0.00000 0.00000 0.00001 0.00001 2.48645 R6 2.03258 0.00000 -0.00002 -0.00001 -0.00003 2.03255 R7 2.02833 0.00000 0.00000 0.00000 0.00000 2.02833 R8 2.03059 0.00000 0.00001 -0.00001 0.00000 2.03059 R9 2.48644 0.00000 0.00000 0.00001 0.00001 2.48645 R10 2.03059 0.00000 0.00001 -0.00001 0.00000 2.03059 R11 2.02833 0.00000 0.00000 0.00000 0.00000 2.02833 R12 2.85420 -0.00001 0.00005 -0.00004 0.00001 2.85421 R13 2.03258 0.00000 -0.00002 -0.00001 -0.00003 2.03255 R14 2.04632 0.00022 0.00078 -0.00021 0.00056 2.04688 R15 2.05098 0.00001 0.00000 0.00002 0.00002 2.05101 A1 2.00275 0.00001 0.00008 0.00005 0.00013 2.00288 A2 1.89638 0.00000 0.00000 -0.00005 -0.00006 1.89632 A3 1.89883 -0.00001 -0.00025 0.00000 -0.00025 1.89858 A4 1.89696 -0.00002 0.00014 -0.00015 -0.00001 1.89695 A5 1.89728 -0.00002 -0.00016 -0.00015 -0.00030 1.89698 A6 1.86707 0.00004 0.00021 0.00032 0.00052 1.86759 A7 2.17175 0.00000 -0.00003 0.00000 -0.00003 2.17172 A8 2.02666 0.00000 0.00009 -0.00002 0.00006 2.02672 A9 2.08463 0.00000 -0.00006 0.00002 -0.00004 2.08459 A10 2.12648 0.00000 -0.00001 0.00000 -0.00001 2.12647 A11 2.12660 0.00000 0.00002 -0.00001 0.00001 2.12661 A12 2.03010 0.00000 0.00000 0.00000 0.00000 2.03010 A13 2.12660 0.00000 0.00002 -0.00001 0.00001 2.12661 A14 2.12648 0.00000 -0.00001 0.00000 -0.00001 2.12647 A15 2.03010 0.00000 0.00000 0.00000 0.00000 2.03010 A16 2.17175 0.00000 -0.00003 0.00000 -0.00003 2.17172 A17 2.08463 0.00000 -0.00006 0.00002 -0.00004 2.08459 A18 2.02666 0.00000 0.00009 -0.00002 0.00006 2.02672 A19 2.00275 0.00001 0.00008 0.00005 0.00013 2.00288 A20 1.89728 -0.00002 -0.00016 -0.00015 -0.00030 1.89698 A21 1.89696 -0.00002 0.00014 -0.00015 -0.00001 1.89695 A22 1.89883 -0.00001 -0.00025 0.00000 -0.00025 1.89858 A23 1.89638 0.00000 0.00000 -0.00005 -0.00006 1.89632 A24 1.86707 0.00004 0.00021 0.00032 0.00052 1.86759 D1 2.03117 0.00001 0.00300 0.00042 0.00342 2.03458 D2 -1.12922 0.00001 0.00277 0.00034 0.00311 -1.12611 D3 -2.12497 0.00000 0.00323 0.00023 0.00345 -2.12152 D4 0.99783 -0.00001 0.00300 0.00015 0.00314 1.00097 D5 -0.09814 0.00004 0.00334 0.00058 0.00390 -0.09424 D6 3.02466 0.00004 0.00311 0.00050 0.00360 3.02825 D7 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D8 -2.13015 0.00002 0.00039 0.00006 0.00046 -2.12970 D9 2.12673 -0.00001 0.00015 -0.00015 0.00001 2.12674 D10 -2.12673 0.00001 -0.00015 0.00014 -0.00001 -2.12674 D11 2.02630 0.00003 0.00024 0.00021 0.00045 2.02675 D12 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D13 2.13015 -0.00002 -0.00039 -0.00008 -0.00046 2.12970 D14 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D15 -2.02630 -0.00003 -0.00024 -0.00023 -0.00045 -2.02675 D16 3.12752 0.00000 -0.00021 -0.00014 -0.00036 3.12717 D17 -0.01798 0.00000 -0.00028 -0.00009 -0.00037 -0.01835 D18 0.00530 0.00000 0.00002 -0.00006 -0.00004 0.00527 D19 -3.14020 0.00000 -0.00005 -0.00001 -0.00005 -3.14025 D20 0.01798 0.00000 0.00028 0.00009 0.00037 0.01835 D21 3.14020 0.00000 0.00005 0.00001 0.00005 3.14025 D22 -3.12752 0.00000 0.00021 0.00014 0.00036 -3.12717 D23 -0.00530 0.00000 -0.00002 0.00006 0.00004 -0.00527 D24 -2.03117 -0.00001 -0.00300 -0.00042 -0.00342 -2.03458 D25 0.09814 -0.00004 -0.00334 -0.00058 -0.00390 0.09424 D26 2.12497 0.00000 -0.00323 -0.00023 -0.00345 2.12152 D27 1.12922 -0.00001 -0.00277 -0.00034 -0.00311 1.12611 D28 -3.02466 -0.00004 -0.00311 -0.00050 -0.00360 -3.02825 D29 -0.99783 0.00001 -0.00300 -0.00015 -0.00314 -1.00097 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.010645 0.001800 NO RMS Displacement 0.002975 0.001200 NO Predicted change in Energy=-5.272756D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193951 1.091311 0.788225 2 6 0 -0.446212 -0.121701 1.420722 3 6 0 0.191778 -0.992402 2.173125 4 6 0 0.191778 -0.992402 -2.173125 5 6 0 -0.446212 -0.121701 -1.420722 6 6 0 0.193951 1.091311 -0.788225 7 1 0 -0.325143 1.978773 1.135969 8 1 0 -1.499138 -0.248988 1.241790 9 1 0 -1.499138 -0.248988 -1.241790 10 1 0 1.217247 1.166454 -1.135299 11 1 0 -0.325143 1.978773 -1.135969 12 1 0 1.217247 1.166454 1.135299 13 1 0 -0.308163 -1.834160 2.613092 14 1 0 1.242701 -0.901993 2.378120 15 1 0 1.242701 -0.901993 -2.378120 16 1 0 -0.308163 -1.834160 -2.613092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510384 0.000000 3 C 2.501961 1.315774 0.000000 4 C 3.620975 3.752451 4.346250 0.000000 5 C 2.600126 2.841443 3.752451 1.315774 0.000000 6 C 1.576450 2.600126 3.620975 2.501961 1.510384 7 H 1.085345 2.123142 3.189166 4.477186 3.311090 8 H 2.206508 1.075580 2.068634 3.882461 2.865977 9 H 2.963767 2.865977 3.882461 2.068634 1.075580 10 H 2.180075 3.310541 4.081411 2.605634 2.123183 11 H 2.181644 3.311090 4.477186 3.189166 2.123142 12 H 1.083163 2.123183 2.605634 4.081411 3.310541 13 H 3.484342 2.091249 1.073345 4.885323 4.384431 14 H 2.756973 2.092342 1.074540 4.671878 4.229951 15 H 3.885727 4.229951 4.671878 1.074540 2.092342 16 H 4.514362 4.384431 4.885323 1.073345 2.091249 6 7 8 9 10 6 C 0.000000 7 H 2.181644 0.000000 8 H 2.963767 2.520394 0.000000 9 H 2.206508 3.463369 2.483579 0.000000 10 H 1.083163 2.863126 3.877213 3.064893 0.000000 11 H 1.085345 2.271938 3.463369 2.520394 1.743224 12 H 2.180075 1.743224 3.064893 3.877213 2.270599 13 H 4.514362 4.089089 2.410739 4.334894 5.037956 14 H 3.885727 3.507120 3.038971 4.587793 4.077160 15 H 2.756973 4.806846 4.587793 3.038971 2.413239 16 H 3.484342 5.347356 4.334894 2.410739 3.676198 11 12 13 14 15 11 H 0.000000 12 H 2.863126 0.000000 13 H 5.347356 3.676198 0.000000 14 H 4.806846 2.413239 1.824644 0.000000 15 H 3.507120 4.077160 5.309078 4.756240 0.000000 16 H 4.089089 5.037956 5.226185 5.309078 1.824644 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194353 1.090500 0.788225 2 6 0 -0.444545 -0.123179 1.420722 3 6 0 0.194353 -0.993214 2.173125 4 6 0 0.194353 -0.993214 -2.173125 5 6 0 -0.444545 -0.123179 -1.420722 6 6 0 0.194353 1.090500 -0.788225 7 1 0 -0.325667 1.977420 1.135969 8 1 0 -1.497338 -0.251565 1.241790 9 1 0 -1.497338 -0.251565 -1.241790 10 1 0 1.217570 1.166710 -1.135299 11 1 0 -0.325667 1.977420 -1.135969 12 1 0 1.217570 1.166710 1.135299 13 1 0 -0.304709 -1.835494 2.613092 14 1 0 1.245181 -0.901709 2.378120 15 1 0 1.245181 -0.901709 -2.378120 16 1 0 -0.304709 -1.835494 -2.613092 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6564570 2.2205991 1.7915813 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" 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 218.6158200392 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.683025495 A.U. after 9 cycles Convg = 0.2522D-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 0.000000024 0.000004513 0.000002889 2 6 -0.000000480 -0.000000573 -0.000000446 3 6 -0.000000563 0.000001407 0.000001793 4 6 -0.000000563 0.000001407 -0.000001793 5 6 -0.000000480 -0.000000573 0.000000446 6 6 0.000000024 0.000004513 -0.000002889 7 1 -0.000002655 -0.000000296 -0.000000566 8 1 0.000000777 -0.000001361 -0.000001572 9 1 0.000000777 -0.000001361 0.000001572 10 1 0.000002874 -0.000003799 0.000002560 11 1 -0.000002655 -0.000000296 0.000000566 12 1 0.000002874 -0.000003799 -0.000002560 13 1 -0.000000108 0.000000269 0.000000374 14 1 0.000000131 -0.000000160 -0.000000228 15 1 0.000000131 -0.000000160 0.000000228 16 1 -0.000000108 0.000000269 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004513 RMS 0.000001790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002697 RMS 0.000001143 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 1 2 3 4 Trust test= 1.00D+00 RLast= 1.21D-02 DXMaxT set to 3.00D-01 Eigenvalues --- -0.00385 0.00199 0.00373 0.02424 0.02545 Eigenvalues --- 0.03654 0.03740 0.04681 0.04794 0.05172 Eigenvalues --- 0.05224 0.05259 0.05555 0.09084 0.10065 Eigenvalues --- 0.12754 0.12755 0.13407 0.13566 0.14462 Eigenvalues --- 0.14919 0.16143 0.16415 0.19602 0.20567 Eigenvalues --- 0.23502 0.24967 0.31700 0.32334 0.34532 Eigenvalues --- 0.36820 0.37280 0.38621 0.39052 0.39399 Eigenvalues --- 0.39597 0.39685 0.39971 0.39984 0.41057 Eigenvalues --- 0.74042 0.741541000.000001000.000001000.00000 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=-3.85051428D-03. Quartic linear search produced a step of 0.07685. Iteration 1 RMS(Cart)= 0.00029687 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85421 0.00000 0.00000 0.00000 0.00000 2.85422 R2 2.97906 0.00000 -0.00001 0.00000 0.00000 2.97906 R3 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R4 2.04688 0.00000 0.00004 -0.00004 0.00002 2.04691 R5 2.48645 0.00000 0.00000 0.00000 0.00000 2.48645 R6 2.03255 0.00000 0.00000 0.00000 0.00000 2.03255 R7 2.02833 0.00000 0.00000 0.00000 0.00000 2.02833 R8 2.03059 0.00000 0.00000 0.00000 0.00000 2.03059 R9 2.48645 0.00000 0.00000 0.00000 0.00000 2.48645 R10 2.03059 0.00000 0.00000 0.00000 0.00000 2.03059 R11 2.02833 0.00000 0.00000 0.00000 0.00000 2.02833 R12 2.85421 0.00000 0.00000 0.00000 0.00000 2.85422 R13 2.03255 0.00000 0.00000 0.00000 0.00000 2.03255 R14 2.04688 0.00000 0.00004 -0.00004 0.00002 2.04691 R15 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 A1 2.00288 0.00000 0.00001 0.00001 0.00002 2.00290 A2 1.89632 0.00000 0.00000 -0.00001 -0.00001 1.89631 A3 1.89858 0.00000 -0.00002 0.00000 -0.00002 1.89856 A4 1.89695 0.00000 0.00000 0.00000 -0.00001 1.89694 A5 1.89698 0.00000 -0.00002 0.00001 -0.00003 1.89695 A6 1.86759 0.00000 0.00004 -0.00001 0.00006 1.86765 A7 2.17172 0.00000 0.00000 0.00000 0.00000 2.17172 A8 2.02672 0.00000 0.00000 0.00000 0.00001 2.02673 A9 2.08459 0.00000 0.00000 0.00000 0.00000 2.08458 A10 2.12647 0.00000 0.00000 0.00000 0.00000 2.12647 A11 2.12661 0.00000 0.00000 0.00000 0.00000 2.12661 A12 2.03010 0.00000 0.00000 0.00000 0.00000 2.03010 A13 2.12661 0.00000 0.00000 0.00000 0.00000 2.12661 A14 2.12647 0.00000 0.00000 0.00000 0.00000 2.12647 A15 2.03010 0.00000 0.00000 0.00000 0.00000 2.03010 A16 2.17172 0.00000 0.00000 0.00000 0.00000 2.17172 A17 2.08459 0.00000 0.00000 0.00000 0.00000 2.08458 A18 2.02672 0.00000 0.00000 0.00000 0.00001 2.02673 A19 2.00288 0.00000 0.00001 0.00001 0.00002 2.00290 A20 1.89698 0.00000 -0.00002 0.00001 -0.00003 1.89695 A21 1.89695 0.00000 0.00000 0.00000 -0.00001 1.89694 A22 1.89858 0.00000 -0.00002 0.00000 -0.00002 1.89856 A23 1.89632 0.00000 0.00000 -0.00001 -0.00001 1.89631 A24 1.86759 0.00000 0.00004 -0.00001 0.00006 1.86765 D1 2.03458 0.00000 0.00026 0.00008 0.00035 2.03493 D2 -1.12611 0.00000 0.00024 0.00006 0.00031 -1.12580 D3 -2.12152 0.00000 0.00027 0.00007 0.00034 -2.12119 D4 1.00097 0.00000 0.00024 0.00005 0.00030 1.00127 D5 -0.09424 0.00000 0.00030 0.00006 0.00039 -0.09385 D6 3.02825 0.00000 0.00028 0.00004 0.00035 3.02860 D7 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 D8 -2.12970 0.00000 0.00004 0.00001 0.00004 -2.12966 D9 2.12674 0.00000 0.00000 0.00001 -0.00001 2.12672 D10 -2.12674 0.00000 0.00000 0.00003 0.00001 -2.12672 D11 2.02675 0.00000 0.00003 0.00001 0.00005 2.02681 D12 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 D13 2.12970 0.00000 -0.00004 0.00004 -0.00004 2.12966 D14 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 D15 -2.02675 0.00000 -0.00003 0.00003 -0.00005 -2.02681 D16 3.12717 0.00000 -0.00003 -0.00002 -0.00005 3.12712 D17 -0.01835 0.00000 -0.00003 -0.00002 -0.00005 -0.01840 D18 0.00527 0.00000 0.00000 0.00000 -0.00001 0.00526 D19 -3.14025 0.00000 0.00000 0.00000 -0.00001 -3.14026 D20 0.01835 0.00000 0.00003 0.00002 0.00005 0.01840 D21 3.14025 0.00000 0.00000 0.00000 0.00001 3.14026 D22 -3.12717 0.00000 0.00003 0.00002 0.00005 -3.12712 D23 -0.00527 0.00000 0.00000 0.00000 0.00001 -0.00526 D24 -2.03458 0.00000 -0.00026 -0.00008 -0.00035 -2.03493 D25 0.09424 0.00000 -0.00030 -0.00006 -0.00039 0.09385 D26 2.12152 0.00000 -0.00027 -0.00007 -0.00034 2.12119 D27 1.12611 0.00000 -0.00024 -0.00006 -0.00031 1.12580 D28 -3.02825 0.00000 -0.00028 -0.00004 -0.00035 -3.02860 D29 -1.00097 0.00000 -0.00024 -0.00005 -0.00030 -1.00127 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001072 0.001800 YES RMS Displacement 0.000302 0.001200 YES Predicted change in Energy=-3.309883D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5104 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5765 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0853 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0832 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3158 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0756 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0733 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0745 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3158 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0745 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0733 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5104 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0756 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0832 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0853 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.7567 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.6511 -DE/DX = 0.0 ! ! A3 A(2,1,12) 108.7807 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.6871 -DE/DX = 0.0 ! ! A5 A(6,1,12) 108.6887 -DE/DX = 0.0 ! ! A6 A(7,1,12) 107.0048 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.4305 -DE/DX = 0.0 ! ! A8 A(1,2,8) 116.1226 -DE/DX = 0.0 ! ! A9 A(3,2,8) 119.4381 -DE/DX = 0.0 ! ! A10 A(2,3,13) 121.8376 -DE/DX = 0.0 ! ! A11 A(2,3,14) 121.8458 -DE/DX = 0.0 ! ! A12 A(13,3,14) 116.3163 -DE/DX = 0.0 ! ! A13 A(5,4,15) 121.8458 -DE/DX = 0.0 ! ! A14 A(5,4,16) 121.8376 -DE/DX = 0.0 ! ! A15 A(15,4,16) 116.3163 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.4305 -DE/DX = 0.0 ! ! A17 A(4,5,9) 119.4381 -DE/DX = 0.0 ! ! A18 A(6,5,9) 116.1226 -DE/DX = 0.0 ! ! A19 A(1,6,5) 114.7567 -DE/DX = 0.0 ! ! A20 A(1,6,10) 108.6887 -DE/DX = 0.0 ! ! A21 A(1,6,11) 108.6871 -DE/DX = 0.0 ! ! A22 A(5,6,10) 108.7807 -DE/DX = 0.0 ! ! A23 A(5,6,11) 108.6511 -DE/DX = 0.0 ! ! A24 A(10,6,11) 107.0048 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 116.5731 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -64.5213 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -121.5542 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 57.3514 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -5.3995 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 173.5061 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -122.0225 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 121.8531 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -121.8531 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 116.1244 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 122.0225 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -116.1244 -DE/DX = 0.0 ! ! D16 D(1,2,3,13) 179.1734 -DE/DX = 0.0 ! ! D17 D(1,2,3,14) -1.0515 -DE/DX = 0.0 ! ! D18 D(8,2,3,13) 0.3017 -DE/DX = 0.0 ! ! D19 D(8,2,3,14) -179.9232 -DE/DX = 0.0 ! ! D20 D(15,4,5,6) 1.0515 -DE/DX = 0.0 ! ! D21 D(15,4,5,9) 179.9232 -DE/DX = 0.0 ! ! D22 D(16,4,5,6) -179.1734 -DE/DX = 0.0 ! ! D23 D(16,4,5,9) -0.3017 -DE/DX = 0.0 ! ! D24 D(4,5,6,1) -116.5731 -DE/DX = 0.0 ! ! D25 D(4,5,6,10) 5.3995 -DE/DX = 0.0 ! ! D26 D(4,5,6,11) 121.5542 -DE/DX = 0.0 ! ! D27 D(9,5,6,1) 64.5213 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -173.5061 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -57.3514 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193951 1.091311 0.788225 2 6 0 -0.446212 -0.121701 1.420722 3 6 0 0.191778 -0.992402 2.173125 4 6 0 0.191778 -0.992402 -2.173125 5 6 0 -0.446212 -0.121701 -1.420722 6 6 0 0.193951 1.091311 -0.788225 7 1 0 -0.325143 1.978773 1.135969 8 1 0 -1.499138 -0.248988 1.241790 9 1 0 -1.499138 -0.248988 -1.241790 10 1 0 1.217247 1.166454 -1.135299 11 1 0 -0.325143 1.978773 -1.135969 12 1 0 1.217247 1.166454 1.135299 13 1 0 -0.308163 -1.834160 2.613092 14 1 0 1.242701 -0.901993 2.378120 15 1 0 1.242701 -0.901993 -2.378120 16 1 0 -0.308163 -1.834160 -2.613092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510384 0.000000 3 C 2.501961 1.315774 0.000000 4 C 3.620975 3.752451 4.346250 0.000000 5 C 2.600126 2.841443 3.752451 1.315774 0.000000 6 C 1.576450 2.600126 3.620975 2.501961 1.510384 7 H 1.085345 2.123142 3.189166 4.477186 3.311090 8 H 2.206508 1.075580 2.068634 3.882461 2.865977 9 H 2.963767 2.865977 3.882461 2.068634 1.075580 10 H 2.180075 3.310541 4.081411 2.605634 2.123183 11 H 2.181644 3.311090 4.477186 3.189166 2.123142 12 H 1.083163 2.123183 2.605634 4.081411 3.310541 13 H 3.484342 2.091249 1.073345 4.885323 4.384431 14 H 2.756973 2.092342 1.074540 4.671878 4.229951 15 H 3.885727 4.229951 4.671878 1.074540 2.092342 16 H 4.514362 4.384431 4.885323 1.073345 2.091249 6 7 8 9 10 6 C 0.000000 7 H 2.181644 0.000000 8 H 2.963767 2.520394 0.000000 9 H 2.206508 3.463369 2.483579 0.000000 10 H 1.083163 2.863126 3.877213 3.064893 0.000000 11 H 1.085345 2.271938 3.463369 2.520394 1.743224 12 H 2.180075 1.743224 3.064893 3.877213 2.270599 13 H 4.514362 4.089089 2.410739 4.334894 5.037956 14 H 3.885727 3.507120 3.038971 4.587793 4.077160 15 H 2.756973 4.806846 4.587793 3.038971 2.413239 16 H 3.484342 5.347356 4.334894 2.410739 3.676198 11 12 13 14 15 11 H 0.000000 12 H 2.863126 0.000000 13 H 5.347356 3.676198 0.000000 14 H 4.806846 2.413239 1.824644 0.000000 15 H 3.507120 4.077160 5.309078 4.756240 0.000000 16 H 4.089089 5.037956 5.226185 5.309078 1.824644 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194353 1.090500 0.788225 2 6 0 -0.444545 -0.123179 1.420722 3 6 0 0.194353 -0.993214 2.173125 4 6 0 0.194353 -0.993214 -2.173125 5 6 0 -0.444545 -0.123179 -1.420722 6 6 0 0.194353 1.090500 -0.788225 7 1 0 -0.325667 1.977420 1.135969 8 1 0 -1.497338 -0.251565 1.241790 9 1 0 -1.497338 -0.251565 -1.241790 10 1 0 1.217570 1.166710 -1.135299 11 1 0 -0.325667 1.977420 -1.135969 12 1 0 1.217570 1.166710 1.135299 13 1 0 -0.304709 -1.835494 2.613092 14 1 0 1.245181 -0.901709 2.378120 15 1 0 1.245181 -0.901709 -2.378120 16 1 0 -0.304709 -1.835494 -2.613092 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6564570 2.2205991 1.7915813 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.17055 -11.16997 -11.16892 -11.16854 -11.15427 Alpha occ. eigenvalues -- -11.15425 -1.09483 -1.04824 -0.97383 -0.86742 Alpha occ. eigenvalues -- -0.77447 -0.73385 -0.65966 -0.62208 -0.60856 Alpha occ. eigenvalues -- -0.58585 -0.56073 -0.52192 -0.49431 -0.48281 Alpha occ. eigenvalues -- -0.45683 -0.35930 -0.35722 Alpha virt. eigenvalues -- 0.18070 0.20813 0.27381 0.27747 0.30857 Alpha virt. eigenvalues -- 0.31410 0.33358 0.33516 0.35617 0.38017 Alpha virt. eigenvalues -- 0.41244 0.43386 0.45782 0.46629 0.58427 Alpha virt. eigenvalues -- 0.58882 0.63458 0.84356 0.93003 0.94795 Alpha virt. eigenvalues -- 0.95185 0.97836 1.01087 1.01899 1.08047 Alpha virt. eigenvalues -- 1.08249 1.08921 1.10395 1.12357 1.13131 Alpha virt. eigenvalues -- 1.17539 1.20613 1.27063 1.31016 1.32944 Alpha virt. eigenvalues -- 1.34753 1.35950 1.37636 1.40338 1.41666 Alpha virt. eigenvalues -- 1.42749 1.46248 1.59600 1.69087 1.69383 Alpha virt. eigenvalues -- 1.76527 1.91989 1.96144 2.14992 2.23617 Alpha virt. eigenvalues -- 2.65459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449499 0.272941 -0.080411 0.001358 -0.065234 0.219777 2 C 0.272941 5.264788 0.549236 0.000062 -0.015086 -0.065234 3 C -0.080411 0.549236 5.188399 -0.000239 0.000062 0.001358 4 C 0.001358 0.000062 -0.000239 5.188399 0.549236 -0.080411 5 C -0.065234 -0.015086 0.000062 0.549236 5.264788 0.272941 6 C 0.219777 -0.065234 0.001358 -0.080411 0.272941 5.449499 7 H 0.386931 -0.050410 0.001022 -0.000034 0.002739 -0.045253 8 H -0.040180 0.399253 -0.040897 -0.000010 0.000224 -0.000007 9 H -0.000007 0.000224 -0.000010 -0.040897 0.399253 -0.040180 10 H -0.038780 0.002639 -0.000008 0.001158 -0.051275 0.394192 11 H -0.045253 0.002739 -0.000034 0.001022 -0.050410 0.386931 12 H 0.394192 -0.051275 0.001158 -0.000008 0.002639 -0.038780 13 H 0.002690 -0.051124 0.395921 0.000005 0.000013 -0.000067 14 H -0.001792 -0.055168 0.400198 -0.000006 0.000023 0.000012 15 H 0.000012 0.000023 -0.000006 0.400198 -0.055168 -0.001792 16 H -0.000067 0.000013 0.000005 0.395921 -0.051124 0.002690 7 8 9 10 11 12 1 C 0.386931 -0.040180 -0.000007 -0.038780 -0.045253 0.394192 2 C -0.050410 0.399253 0.000224 0.002639 0.002739 -0.051275 3 C 0.001022 -0.040897 -0.000010 -0.000008 -0.000034 0.001158 4 C -0.000034 -0.000010 -0.040897 0.001158 0.001022 -0.000008 5 C 0.002739 0.000224 0.399253 -0.051275 -0.050410 0.002639 6 C -0.045253 -0.000007 -0.040180 0.394192 0.386931 -0.038780 7 H 0.508887 -0.000621 0.000061 0.001908 -0.003621 -0.024114 8 H -0.000621 0.460033 0.001106 -0.000007 0.000061 0.002230 9 H 0.000061 0.001106 0.460033 0.002230 -0.000621 -0.000007 10 H 0.001908 -0.000007 0.002230 0.491309 -0.024114 -0.004434 11 H -0.003621 0.000061 -0.000621 -0.024114 0.508887 0.001908 12 H -0.024114 0.002230 -0.000007 -0.004434 0.001908 0.491309 13 H -0.000069 -0.002060 -0.000002 0.000001 0.000001 0.000068 14 H 0.000068 0.002321 0.000001 -0.000005 -0.000001 0.002468 15 H -0.000001 0.000001 0.002321 0.002468 0.000068 -0.000005 16 H 0.000001 -0.000002 -0.002060 0.000068 -0.000069 0.000001 13 14 15 16 1 C 0.002690 -0.001792 0.000012 -0.000067 2 C -0.051124 -0.055168 0.000023 0.000013 3 C 0.395921 0.400198 -0.000006 0.000005 4 C 0.000005 -0.000006 0.400198 0.395921 5 C 0.000013 0.000023 -0.055168 -0.051124 6 C -0.000067 0.000012 -0.001792 0.002690 7 H -0.000069 0.000068 -0.000001 0.000001 8 H -0.002060 0.002321 0.000001 -0.000002 9 H -0.000002 0.000001 0.002321 -0.002060 10 H 0.000001 -0.000005 0.002468 0.000068 11 H 0.000001 -0.000001 0.000068 -0.000069 12 H 0.000068 0.002468 -0.000005 0.000001 13 H 0.467947 -0.021774 0.000000 0.000000 14 H -0.021774 0.470765 0.000000 0.000000 15 H 0.000000 0.000000 0.470765 -0.021774 16 H 0.000000 0.000000 -0.021774 0.467947 Mulliken atomic charges: 1 1 C -0.455676 2 C -0.203622 3 C -0.415753 4 C -0.415753 5 C -0.203622 6 C -0.455676 7 H 0.222506 8 H 0.218554 9 H 0.218554 10 H 0.222651 11 H 0.222506 12 H 0.222651 13 H 0.208451 14 H 0.202890 15 H 0.202890 16 H 0.208451 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.010519 2 C 0.014932 3 C -0.004412 4 C -0.004412 5 C 0.014932 6 C -0.010519 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): = 733.2216 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0659 Y= 0.3588 Z= 0.0000 Tot= 0.3648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4204 YY= -38.3372 ZZ= -41.5602 XY= 0.4706 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3522 YY= 0.4354 ZZ= -2.7876 XY= 0.4706 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4838 YYY= 0.6942 ZZZ= 0.0000 XYY= -1.9173 XXY= -0.5462 XXZ= 0.0000 XZZ= 4.1962 YZZ= -7.8877 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.2410 YYYY= -255.9153 ZZZZ= -702.3257 XXXY= -3.5826 XXXZ= 0.0000 YYYX= -4.4043 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.6115 XXZZ= -118.9655 YYZZ= -137.1712 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.7043 N-N= 2.186158200392D+02 E-N=-9.754862669336D+02 KE= 2.312654255921D+02 Symmetry A' KE= 1.162287155849D+02 Symmetry A" KE= 1.150367100072D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|18-Mar-2011|0||# opt=calcfc h f/3-21g geom=connectivity||1_5_Hexadiene_continuing_OPT_for_BOAT_IRC|| 0,1|C,0.1939514968,1.0913110112,0.7882251842|C,-0.4462123356,-0.121700 7221,1.4207217149|C,0.1917775266,-0.9924015323,2.1731252481|C,0.191777 5266,-0.9924015323,-2.1731252481|C,-0.4462123356,-0.1217007221,-1.4207 217149|C,0.1939514968,1.0913110112,-0.7882251842|H,-0.3251427437,1.978 7734723,1.1359690467|H,-1.499138249,-0.2489881929,1.2417896555|H,-1.49 9138249,-0.2489881929,-1.2417896555|H,1.2172473114,1.1664536899,-1.135 2994462|H,-0.3251427437,1.9787734723,-1.1359690467|H,1.2172473114,1.16 64536899,1.1352994462|H,-0.3081630379,-1.834160226,2.6130923499|H,1.24 27009848,-0.9019929896,2.3781198203|H,1.2427009848,-0.9019929896,-2.37 81198203|H,-0.3081630379,-1.834160226,-2.6130923499||Version=IA32W-G03 RevE.01|State=1-A'|HF=-231.6830255|RMSD=2.522e-009|RMSF=1.790e-006|The rmal=0.|Dipole=-0.0257846,0.1411708,0.|PG=CS [X(C6H10)]||@ IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE. Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 18 14:04:16 2011.