Entering Link 1 = C:\G03W\l1.exe PID= 4860. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 10-Feb-2011 ****************************************** %chk=gauchehigh.chk %mem=500MB %nproc=1 Will use up to 1 processors via shared memory. --------------------------------- # opt rhf/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=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 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=1,16=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 C 4 B5 1 A4 2 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 C 6 B8 4 A7 1 D6 0 H 9 B9 6 A8 4 D7 0 H 9 B10 6 A9 4 D8 0 C 9 B11 6 A10 4 D9 0 H 12 B12 9 A11 6 D10 0 C 12 B13 9 A12 6 D11 0 H 14 B14 12 A13 9 D12 0 H 14 B15 12 A14 9 D13 0 Variables: B1 1.07 B2 1.07 B3 1.3552 B4 1.07 B5 1.54 B6 1.07 B7 1.07 B8 1.54 B9 1.07 B10 1.07 B11 1.54 B12 1.07 B13 1.3552 B14 1.07 B15 1.07 A1 120. A2 120. A3 120. A4 120. A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 120. A12 120. A13 120. A14 120. D1 180. D2 0. D3 180. D4 150. D5 -90. D6 30. D7 180. D8 -60. D9 60. D10 -150. D11 30. 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) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 150.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -90.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 30.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -30.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 90.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -150.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 180.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 180.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -150.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 30.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 90.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -90.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -30.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 150.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 180.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 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 1 0 0.000000 0.000000 1.070000 3 1 0 0.926647 0.000000 -0.535000 4 6 0 -1.173638 0.000000 -0.677600 5 1 0 -2.100285 0.000000 -0.142600 6 6 0 -1.173638 0.000000 -2.217600 7 1 0 -2.047289 -0.504403 -2.574267 8 1 0 -1.173638 1.008806 -2.574267 9 6 0 0.083767 -0.725963 -2.730933 10 1 0 0.083767 -0.725963 -3.800933 11 1 0 0.957418 -0.221560 -2.374267 12 6 0 0.083767 -2.177889 -2.217600 13 1 0 1.010414 -2.682292 -2.039267 14 6 0 -1.089871 -2.816736 -1.991733 15 1 0 -1.089871 -3.825542 -1.635067 16 1 0 -2.016518 -2.312333 -2.170067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 H 3.327561 4.210284 3.641061 2.148263 2.483995 8 H 3.003658 3.959267 3.096368 2.148263 2.790944 9 C 2.827019 3.870547 2.461624 2.514809 3.463607 10 H 3.870547 4.925447 3.450187 3.444314 4.322095 11 H 2.569607 3.581719 1.852819 2.732978 3.791962 12 C 3.109335 3.944430 2.878331 2.948875 3.717379 13 H 3.517703 4.228849 3.076447 3.717379 4.524211 14 C 3.617848 4.300701 3.757981 3.109335 3.517703 15 H 4.300701 4.810403 4.462204 3.944430 4.228849 16 H 3.757981 4.462204 4.084428 2.878331 3.076447 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 3.463607 3.791962 4.322095 2.272510 2.790944 14 C 2.827019 2.569607 3.870547 2.509019 3.003658 15 H 3.870547 3.581719 4.925447 3.490808 3.959267 16 H 2.461624 1.852819 3.450187 2.691159 3.096368 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.483995 1.070000 0.000000 14 C 3.327561 1.355200 2.105120 0.000000 15 H 4.210284 2.105120 2.425200 1.070000 0.000000 16 H 3.641061 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544935 1.724892 -0.798179 2 1 0 -0.544935 2.342656 -1.671830 3 1 0 -1.471582 1.416009 -0.361353 4 6 0 0.628702 1.333679 -0.244921 5 1 0 1.555350 1.642562 -0.681746 6 6 0 0.628702 0.444560 1.012484 7 1 0 1.502354 -0.173205 1.012484 8 1 0 0.628702 1.062324 1.886136 9 6 0 -0.628702 -0.444560 1.012484 10 1 0 -0.628702 -1.062324 1.886136 11 1 0 -1.502354 0.173205 1.012484 12 6 0 -0.628702 -1.333679 -0.244921 13 1 0 -1.555350 -1.642562 -0.681746 14 6 0 0.544935 -1.724892 -0.798179 15 1 0 0.544935 -2.342656 -1.671830 16 1 0 1.471582 -1.416009 -0.361353 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1272284 2.7616263 2.5365756 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2240654880 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.667355678 A.U. after 11 cycles Convg = 0.7319D-08 -V/T = 2.0022 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17357 -11.17334 -11.16564 -11.16549 -11.15318 Alpha occ. eigenvalues -- -11.15318 -1.10243 -1.02592 -0.96033 -0.88145 Alpha occ. eigenvalues -- -0.76172 -0.72465 -0.66826 -0.65072 -0.59801 Alpha occ. eigenvalues -- -0.56197 -0.54762 -0.54706 -0.49542 -0.46853 Alpha occ. eigenvalues -- -0.46690 -0.36728 -0.32771 Alpha virt. eigenvalues -- 0.16699 0.20568 0.27369 0.27737 0.31557 Alpha virt. eigenvalues -- 0.33670 0.35009 0.36448 0.37027 0.39349 Alpha virt. eigenvalues -- 0.40777 0.40885 0.43809 0.51063 0.52055 Alpha virt. eigenvalues -- 0.55663 0.62486 0.90677 0.90906 0.94134 Alpha virt. eigenvalues -- 0.95838 0.95922 1.01242 1.02434 1.06344 Alpha virt. eigenvalues -- 1.06494 1.09395 1.09748 1.16158 1.16297 Alpha virt. eigenvalues -- 1.18942 1.24016 1.29361 1.33370 1.33444 Alpha virt. eigenvalues -- 1.36865 1.39683 1.40425 1.42373 1.46016 Alpha virt. eigenvalues -- 1.46807 1.50382 1.55393 1.61721 1.71762 Alpha virt. eigenvalues -- 1.73466 1.84388 2.06814 2.09245 2.21589 Alpha virt. eigenvalues -- 2.56842 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.227506 0.395432 0.400766 0.541964 -0.039422 -0.086318 2 H 0.395432 0.461498 -0.019138 -0.048763 -0.001556 0.002549 3 H 0.400766 -0.019138 0.469381 -0.054041 0.001919 -0.002692 4 C 0.541964 -0.048763 -0.054041 5.276890 0.403052 0.273016 5 H -0.039422 -0.001556 0.001919 0.403052 0.444933 -0.031726 6 C -0.086318 0.002549 -0.002692 0.273016 -0.031726 5.449881 7 H 0.002831 -0.000042 0.000038 -0.047297 -0.001638 0.387900 8 H -0.000413 -0.000060 0.000226 -0.041276 0.000716 0.388478 9 C -0.015967 0.000146 -0.003387 -0.083174 0.001999 0.262107 10 H 0.000244 -0.000001 0.000152 0.003755 -0.000024 -0.040989 11 H -0.001971 0.000019 0.001281 -0.002724 -0.000015 -0.041479 12 C -0.004831 -0.000083 -0.000327 -0.004910 -0.000007 -0.083174 13 H -0.000075 0.000003 -0.000020 -0.000007 0.000004 0.001999 14 C -0.000983 -0.000002 0.000033 -0.004831 -0.000075 -0.015967 15 H -0.000002 -0.000001 0.000001 -0.000083 0.000003 0.000146 16 H 0.000033 0.000001 -0.000007 -0.000327 -0.000020 -0.003387 7 8 9 10 11 12 1 C 0.002831 -0.000413 -0.015967 0.000244 -0.001971 -0.004831 2 H -0.000042 -0.000060 0.000146 -0.000001 0.000019 -0.000083 3 H 0.000038 0.000226 -0.003387 0.000152 0.001281 -0.000327 4 C -0.047297 -0.041276 -0.083174 0.003755 -0.002724 -0.004910 5 H -0.001638 0.000716 0.001999 -0.000024 -0.000015 -0.000007 6 C 0.387900 0.388478 0.262107 -0.040989 -0.041479 -0.083174 7 H 0.508910 -0.024847 -0.041479 -0.002341 0.003295 -0.002724 8 H -0.024847 0.481837 -0.040989 -0.000100 -0.002341 0.003755 9 C -0.041479 -0.040989 5.449881 0.388478 0.387900 0.273016 10 H -0.002341 -0.000100 0.388478 0.481837 -0.024847 -0.041276 11 H 0.003295 -0.002341 0.387900 -0.024847 0.508910 -0.047297 12 C -0.002724 0.003755 0.273016 -0.041276 -0.047297 5.276890 13 H -0.000015 -0.000024 -0.031726 0.000716 -0.001638 0.403052 14 C -0.001971 0.000244 -0.086318 -0.000413 0.002831 0.541964 15 H 0.000019 -0.000001 0.002549 -0.000060 -0.000042 -0.048763 16 H 0.001281 0.000152 -0.002692 0.000226 0.000038 -0.054041 13 14 15 16 1 C -0.000075 -0.000983 -0.000002 0.000033 2 H 0.000003 -0.000002 -0.000001 0.000001 3 H -0.000020 0.000033 0.000001 -0.000007 4 C -0.000007 -0.004831 -0.000083 -0.000327 5 H 0.000004 -0.000075 0.000003 -0.000020 6 C 0.001999 -0.015967 0.000146 -0.003387 7 H -0.000015 -0.001971 0.000019 0.001281 8 H -0.000024 0.000244 -0.000001 0.000152 9 C -0.031726 -0.086318 0.002549 -0.002692 10 H 0.000716 -0.000413 -0.000060 0.000226 11 H -0.001638 0.002831 -0.000042 0.000038 12 C 0.403052 0.541964 -0.048763 -0.054041 13 H 0.444933 -0.039422 -0.001556 0.001919 14 C -0.039422 5.227506 0.395432 0.400766 15 H -0.001556 0.395432 0.461498 -0.019138 16 H 0.001919 0.400766 -0.019138 0.469381 Mulliken atomic charges: 1 1 C -0.418795 2 H 0.209997 3 H 0.205814 4 C -0.211245 5 H 0.221854 6 C -0.460345 7 H 0.218079 8 H 0.234641 9 C -0.460345 10 H 0.234641 11 H 0.218079 12 C -0.211245 13 H 0.221854 14 C -0.418795 15 H 0.209997 16 H 0.205814 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002984 2 H 0.000000 3 H 0.000000 4 C 0.010609 5 H 0.000000 6 C -0.007625 7 H 0.000000 8 H 0.000000 9 C -0.007625 10 H 0.000000 11 H 0.000000 12 C 0.010609 13 H 0.000000 14 C -0.002984 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 610.9453 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3545 Tot= 0.3545 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1270 YY= -41.7158 ZZ= -38.5562 XY= 0.3805 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6727 YY= -2.9162 ZZ= 0.2435 XY= 0.3805 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.6642 XYY= 0.0000 XXY= 0.0000 XXZ= -1.2134 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.3743 XYZ= -0.5277 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -160.9090 YYYY= -491.9927 ZZZZ= -212.0106 XXXY= -1.4588 XXXZ= 0.0000 YYYX= -0.6290 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -99.9724 XXZZ= -65.6751 YYZZ= -97.1674 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.1638 N-N= 2.272240654880D+02 E-N=-9.926688509401D+02 KE= 2.311667261370D+02 Symmetry A KE= 1.165735504907D+02 Symmetry B KE= 1.145931756464D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.052025814 0.004753396 -0.017606736 2 1 0.004673462 0.000572270 0.001775789 3 1 0.002042792 -0.000200824 0.009819006 4 6 0.052680262 0.006154905 0.011712592 5 1 -0.003446924 0.000615076 -0.001282270 6 6 0.007759205 -0.004413429 0.020692371 7 1 -0.007226792 0.003640840 -0.005210975 8 1 -0.003383386 0.010156675 -0.004853316 9 6 -0.007759205 -0.018037811 0.011058477 10 1 0.003383386 0.001190192 -0.011193577 11 1 0.007226792 0.003699341 -0.005169609 12 6 -0.052680262 -0.013094373 -0.001898703 13 1 0.003446924 0.001003910 -0.001007322 14 6 0.052025814 0.015015325 -0.010350457 15 1 -0.004673462 -0.001864987 0.000052388 16 1 -0.002042792 -0.009190507 0.003462341 ------------------------------------------------------------------- Cartesian Forces: Max 0.052680262 RMS 0.016916537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043451437 RMS 0.014619626 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=-5.05102574D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.635 Iteration 1 RMS(Cart)= 0.21225459 RMS(Int)= 0.01050443 Iteration 2 RMS(Cart)= 0.01991727 RMS(Int)= 0.00040660 Iteration 3 RMS(Cart)= 0.00020871 RMS(Int)= 0.00039435 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00039435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00178 0.00000 0.00267 0.00267 2.02468 R2 2.02201 -0.00314 0.00000 -0.00472 -0.00472 2.01729 R3 2.56096 -0.04225 0.00000 -0.04551 -0.04551 2.51545 R4 2.02201 0.00234 0.00000 0.00352 0.00352 2.02553 R5 2.91018 0.00442 0.00000 0.00836 0.00836 2.91854 R6 2.02201 0.00592 0.00000 0.00890 0.00890 2.03091 R7 2.02201 0.01119 0.00000 0.01682 0.01682 2.03883 R8 2.91018 0.01417 0.00000 0.02682 0.02682 2.93700 R9 2.02201 0.01119 0.00000 0.01682 0.01682 2.03883 R10 2.02201 0.00592 0.00000 0.00890 0.00890 2.03091 R11 2.91018 0.00442 0.00000 0.00836 0.00836 2.91854 R12 2.02201 0.00234 0.00000 0.00352 0.00352 2.02553 R13 2.56096 -0.04225 0.00000 -0.04551 -0.04551 2.51545 R14 2.02201 0.00178 0.00000 0.00267 0.00267 2.02468 R15 2.02201 -0.00314 0.00000 -0.00472 -0.00472 2.01729 A1 2.09440 -0.00957 0.00000 -0.02888 -0.02888 2.06551 A2 2.09440 -0.00012 0.00000 -0.00036 -0.00036 2.09403 A3 2.09440 0.00969 0.00000 0.02925 0.02924 2.12364 A4 2.09440 -0.01625 0.00000 -0.03626 -0.03636 2.05803 A5 2.09440 0.03824 0.00000 0.08982 0.08971 2.18411 A6 2.09440 -0.02198 0.00000 -0.05356 -0.05366 2.04074 A7 1.91063 -0.01032 0.00000 -0.01324 -0.01441 1.89623 A8 1.91063 -0.01497 0.00000 -0.03686 -0.03719 1.87345 A9 1.91063 0.04345 0.00000 0.11099 0.11052 2.02115 A10 1.91063 0.00232 0.00000 -0.02387 -0.02495 1.88568 A11 1.91063 -0.01076 0.00000 -0.01757 -0.01867 1.89196 A12 1.91063 -0.00971 0.00000 -0.01946 -0.01923 1.89140 A13 1.91063 -0.00971 0.00000 -0.01946 -0.01923 1.89140 A14 1.91063 -0.01076 0.00000 -0.01757 -0.01867 1.89196 A15 1.91063 0.04345 0.00000 0.11099 0.11052 2.02115 A16 1.91063 0.00232 0.00000 -0.02387 -0.02495 1.88568 A17 1.91063 -0.01497 0.00000 -0.03686 -0.03719 1.87345 A18 1.91063 -0.01032 0.00000 -0.01324 -0.01441 1.89623 A19 2.09440 -0.02198 0.00000 -0.05356 -0.05366 2.04074 A20 2.09440 0.03824 0.00000 0.08982 0.08971 2.18411 A21 2.09440 -0.01625 0.00000 -0.03626 -0.03636 2.05803 A22 2.09440 -0.00012 0.00000 -0.00036 -0.00036 2.09403 A23 2.09440 0.00969 0.00000 0.02925 0.02924 2.12364 A24 2.09440 -0.00957 0.00000 -0.02888 -0.02888 2.06551 D1 0.00000 0.00084 0.00000 0.00952 0.00959 0.00959 D2 3.14159 -0.00185 0.00000 -0.01775 -0.01782 3.12377 D3 3.14159 0.00117 0.00000 0.01219 0.01226 -3.12933 D4 0.00000 -0.00152 0.00000 -0.01508 -0.01515 -0.01515 D5 2.61799 0.00959 0.00000 0.06629 0.06618 2.68418 D6 -1.57080 -0.00307 0.00000 0.00638 0.00687 -1.56393 D7 0.52360 0.00248 0.00000 0.02794 0.02740 0.55100 D8 -0.52360 0.00690 0.00000 0.03902 0.03901 -0.48458 D9 1.57080 -0.00576 0.00000 -0.02089 -0.02030 1.55050 D10 -2.61799 -0.00021 0.00000 0.00067 0.00023 -2.61776 D11 3.14159 0.00665 0.00000 0.04247 0.04249 -3.09910 D12 -1.04720 -0.00305 0.00000 -0.00943 -0.00942 -1.05662 D13 1.04720 0.00432 0.00000 0.03157 0.03162 1.07882 D14 1.04720 -0.00072 0.00000 0.00147 0.00145 1.04865 D15 3.14159 -0.01042 0.00000 -0.05043 -0.05046 3.09113 D16 -1.04720 -0.00305 0.00000 -0.00943 -0.00942 -1.05662 D17 -1.04720 0.00897 0.00000 0.05338 0.05336 -0.99384 D18 1.04720 -0.00072 0.00000 0.00147 0.00145 1.04865 D19 3.14159 0.00665 0.00000 0.04247 0.04249 -3.09910 D20 -2.61799 -0.00021 0.00000 0.00067 0.00023 -2.61776 D21 0.52360 0.00248 0.00000 0.02794 0.02740 0.55100 D22 1.57080 -0.00576 0.00000 -0.02089 -0.02030 1.55050 D23 -1.57080 -0.00307 0.00000 0.00638 0.00687 -1.56393 D24 -0.52360 0.00690 0.00000 0.03902 0.03901 -0.48458 D25 2.61799 0.00959 0.00000 0.06629 0.06618 2.68418 D26 3.14159 -0.00185 0.00000 -0.01775 -0.01782 3.12377 D27 0.00000 -0.00152 0.00000 -0.01508 -0.01515 -0.01515 D28 0.00000 0.00084 0.00000 0.00952 0.00959 0.00959 D29 3.14159 0.00117 0.00000 0.01219 0.01226 -3.12933 Item Value Threshold Converged? Maximum Force 0.043451 0.000450 NO RMS Force 0.014620 0.000300 NO Maximum Displacement 0.551684 0.001800 NO RMS Displacement 0.212627 0.001200 NO Predicted change in Energy=-2.416950D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056189 0.153229 0.160546 2 1 0 -0.161899 0.253237 1.222030 3 1 0 0.926211 0.045737 -0.243062 4 6 0 -1.134626 0.167965 -0.619602 5 1 0 -2.091017 0.290649 -0.151460 6 6 0 -1.119124 0.056030 -2.159888 7 1 0 -2.056718 -0.357488 -2.483798 8 1 0 -1.041438 1.057246 -2.554298 9 6 0 0.029253 -0.799051 -2.764522 10 1 0 -0.048432 -0.760936 -3.839947 11 1 0 0.966848 -0.355827 -2.482623 12 6 0 0.044755 -2.288558 -2.356626 13 1 0 1.001146 -2.770821 -2.316246 14 6 0 -1.033682 -3.019177 -2.082684 15 1 0 -0.927971 -4.053289 -1.823144 16 1 0 -2.016081 -2.602821 -2.115875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071412 0.000000 3 H 1.067503 1.836718 0.000000 4 C 1.331118 2.084485 2.098516 0.000000 5 H 2.063191 2.368411 3.028536 1.071864 0.000000 6 C 2.554152 3.520304 2.803163 1.544425 2.243525 7 H 3.354923 4.206719 3.752513 2.145129 2.420962 8 H 3.026275 3.959883 3.199470 2.131326 2.731834 9 C 3.077362 4.127523 2.806414 2.624959 3.537100 10 H 4.103621 5.163820 3.812904 3.523251 4.345448 11 H 2.879598 3.920393 2.275641 2.856816 3.899075 12 C 3.508371 4.394338 3.270023 3.231516 4.009561 13 H 3.975239 4.797603 3.498101 4.009561 4.860079 14 C 4.006461 4.731789 4.076651 3.508371 3.975239 15 H 4.731789 5.329739 4.768298 4.394338 4.797603 16 H 4.076651 4.768298 4.379426 3.270023 3.498101 6 7 8 9 10 6 C 0.000000 7 H 1.074709 0.000000 8 H 1.078901 1.742767 0.000000 9 C 1.554193 2.150596 2.153233 0.000000 10 H 2.153233 2.456649 2.438185 1.078901 0.000000 11 H 2.150596 3.023567 2.456649 1.074709 1.742767 12 C 2.624959 2.856816 3.523251 1.544425 2.131326 13 H 3.537100 3.899075 4.345448 2.243525 2.731834 14 C 3.077362 2.879598 4.103621 2.554152 3.026275 15 H 4.127523 3.920393 5.163820 3.520304 3.959883 16 H 2.806414 2.275641 3.812904 2.803163 3.199470 11 12 13 14 15 11 H 0.000000 12 C 2.145129 0.000000 13 H 2.420962 1.071864 0.000000 14 C 3.354923 1.331118 2.063191 0.000000 15 H 4.206719 2.084485 2.368411 1.071412 0.000000 16 H 3.752513 2.098516 3.028536 1.067503 1.836718 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.555715 1.924608 -0.839108 2 1 0 -0.474113 2.622355 -1.648066 3 1 0 -1.526418 1.569997 -0.571624 4 6 0 0.537254 1.523821 -0.193611 5 1 0 1.480245 1.927165 -0.505016 6 6 0 0.555715 0.543194 0.999401 7 1 0 1.510912 0.051325 1.025128 8 1 0 0.457656 1.129928 1.899488 9 6 0 -0.555715 -0.543194 0.999401 10 1 0 -0.457656 -1.129928 1.899488 11 1 0 -1.510912 -0.051325 1.025128 12 6 0 -0.537254 -1.523821 -0.193611 13 1 0 -1.480245 -1.927165 -0.505016 14 6 0 0.555715 -1.924608 -0.839108 15 1 0 0.474113 -2.622355 -1.648066 16 1 0 1.526418 -1.569997 -0.571624 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3683118 2.3295417 2.1197561 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7579249833 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.682098314 A.U. after 12 cycles Convg = 0.6272D-08 -V/T = 2.0024 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022693452 0.001455490 -0.013947773 2 1 0.003463772 0.000322311 0.001450497 3 1 0.004508033 -0.001405315 0.001803922 4 6 0.023789053 -0.003778592 -0.000196784 5 1 -0.004148367 0.000168879 -0.002630085 6 6 0.003559667 -0.008472855 0.015068345 7 1 -0.006640156 0.000562737 -0.002012296 8 1 -0.001351076 0.003883947 -0.004671825 9 6 -0.003559667 -0.011382287 0.013011066 10 1 0.001351076 0.003109990 -0.005219096 11 1 0.006640156 0.001709632 -0.001201318 12 6 -0.023789053 0.001445060 0.003496896 13 1 0.004148367 0.002423374 -0.001035915 14 6 0.022693452 0.012664923 -0.006021507 15 1 -0.003463772 -0.001474979 0.000179621 16 1 -0.004508033 -0.001232316 0.001926251 ------------------------------------------------------------------- Cartesian Forces: Max 0.023789053 RMS 0.008550118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018198433 RMS 0.004772583 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= 6.10D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00237 0.00237 0.00244 0.01226 0.01246 Eigenvalues --- 0.02679 0.02681 0.02681 0.02682 0.03665 Eigenvalues --- 0.03683 0.05260 0.05590 0.09683 0.09709 Eigenvalues --- 0.13078 0.13090 0.15551 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16079 0.21681 0.22001 Eigenvalues --- 0.22067 0.26225 0.28457 0.28519 0.36449 Eigenvalues --- 0.36891 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.46697 Eigenvalues --- 0.51302 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=-5.92380718D-03. Quartic linear search produced a step of 0.07920. Iteration 1 RMS(Cart)= 0.04000513 RMS(Int)= 0.00114740 Iteration 2 RMS(Cart)= 0.00119117 RMS(Int)= 0.00011520 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00011520 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02468 0.00113 0.00021 0.00337 0.00358 2.02826 R2 2.01729 0.00361 -0.00037 0.00997 0.00960 2.02688 R3 2.51545 -0.01820 -0.00360 -0.03860 -0.04221 2.47324 R4 2.02553 0.00257 0.00028 0.00754 0.00782 2.03335 R5 2.91854 -0.01377 0.00066 -0.05034 -0.04968 2.86886 R6 2.03091 0.00618 0.00070 0.01815 0.01885 2.04976 R7 2.03883 0.00521 0.00133 0.01589 0.01722 2.05605 R8 2.93700 -0.00635 0.00212 -0.02172 -0.01960 2.91740 R9 2.03883 0.00521 0.00133 0.01589 0.01722 2.05605 R10 2.03091 0.00618 0.00070 0.01815 0.01885 2.04976 R11 2.91854 -0.01377 0.00066 -0.05034 -0.04968 2.86886 R12 2.02553 0.00257 0.00028 0.00754 0.00782 2.03335 R13 2.51545 -0.01820 -0.00360 -0.03860 -0.04221 2.47324 R14 2.02468 0.00113 0.00021 0.00337 0.00358 2.02826 R15 2.01729 0.00361 -0.00037 0.00997 0.00960 2.02688 A1 2.06551 -0.00464 -0.00229 -0.03233 -0.03468 2.03083 A2 2.09403 0.00258 -0.00003 0.01672 0.01663 2.11066 A3 2.12364 0.00207 0.00232 0.01567 0.01792 2.14156 A4 2.05803 0.00303 -0.00288 0.01910 0.01614 2.07417 A5 2.18411 0.00246 0.00711 0.01792 0.02496 2.20907 A6 2.04074 -0.00549 -0.00425 -0.03745 -0.04176 1.99898 A7 1.89623 0.00089 -0.00114 0.00912 0.00769 1.90392 A8 1.87345 0.00316 -0.00295 0.01315 0.01014 1.88359 A9 2.02115 -0.00545 0.00875 -0.01355 -0.00496 2.01619 A10 1.88568 -0.00236 -0.00198 -0.02933 -0.03124 1.85444 A11 1.89196 0.00386 -0.00148 0.02984 0.02822 1.92018 A12 1.89140 -0.00009 -0.00152 -0.01170 -0.01313 1.87827 A13 1.89140 -0.00009 -0.00152 -0.01170 -0.01313 1.87827 A14 1.89196 0.00386 -0.00148 0.02984 0.02822 1.92018 A15 2.02115 -0.00545 0.00875 -0.01355 -0.00496 2.01619 A16 1.88568 -0.00236 -0.00198 -0.02933 -0.03124 1.85444 A17 1.87345 0.00316 -0.00295 0.01315 0.01014 1.88359 A18 1.89623 0.00089 -0.00114 0.00912 0.00769 1.90392 A19 2.04074 -0.00549 -0.00425 -0.03745 -0.04176 1.99898 A20 2.18411 0.00246 0.00711 0.01792 0.02496 2.20907 A21 2.05803 0.00303 -0.00288 0.01910 0.01614 2.07417 A22 2.09403 0.00258 -0.00003 0.01672 0.01663 2.11066 A23 2.12364 0.00207 0.00232 0.01567 0.01792 2.14156 A24 2.06551 -0.00464 -0.00229 -0.03233 -0.03468 2.03083 D1 0.00959 -0.00026 0.00076 -0.00377 -0.00283 0.00676 D2 3.12377 -0.00053 -0.00141 -0.02380 -0.02539 3.09838 D3 -3.12933 -0.00091 0.00097 -0.02465 -0.02349 3.13036 D4 -0.01515 -0.00118 -0.00120 -0.04467 -0.04606 -0.06121 D5 2.68418 0.00061 0.00524 -0.00128 0.00383 2.68800 D6 -1.56393 -0.00002 0.00054 -0.02402 -0.02355 -1.58748 D7 0.55100 -0.00133 0.00217 -0.03813 -0.03614 0.51486 D8 -0.48458 0.00046 0.00309 -0.02034 -0.01712 -0.50171 D9 1.55050 -0.00017 -0.00161 -0.04308 -0.04450 1.50599 D10 -2.61776 -0.00148 0.00002 -0.05718 -0.05709 -2.67485 D11 -3.09910 0.00067 0.00336 0.06150 0.06496 -3.03414 D12 -1.05662 -0.00008 -0.00075 0.03657 0.03577 -1.02085 D13 1.07882 0.00029 0.00250 0.06242 0.06500 1.14381 D14 1.04865 0.00029 0.00011 0.03565 0.03573 1.08438 D15 3.09113 -0.00046 -0.00400 0.01072 0.00654 3.09767 D16 -1.05662 -0.00008 -0.00075 0.03657 0.03577 -1.02085 D17 -0.99384 0.00104 0.00423 0.06059 0.06492 -0.92892 D18 1.04865 0.00029 0.00011 0.03565 0.03573 1.08438 D19 -3.09910 0.00067 0.00336 0.06150 0.06496 -3.03414 D20 -2.61776 -0.00148 0.00002 -0.05718 -0.05709 -2.67485 D21 0.55100 -0.00133 0.00217 -0.03813 -0.03614 0.51486 D22 1.55050 -0.00017 -0.00161 -0.04308 -0.04450 1.50599 D23 -1.56393 -0.00002 0.00054 -0.02402 -0.02355 -1.58748 D24 -0.48458 0.00046 0.00309 -0.02034 -0.01712 -0.50171 D25 2.68418 0.00061 0.00524 -0.00128 0.00383 2.68800 D26 3.12377 -0.00053 -0.00141 -0.02380 -0.02539 3.09838 D27 -0.01515 -0.00118 -0.00120 -0.04467 -0.04606 -0.06121 D28 0.00959 -0.00026 0.00076 -0.00377 -0.00283 0.00676 D29 -3.12933 -0.00091 0.00097 -0.02465 -0.02349 3.13036 Item Value Threshold Converged? Maximum Force 0.018198 0.000450 NO RMS Force 0.004773 0.000300 NO Maximum Displacement 0.110317 0.001800 NO RMS Displacement 0.040424 0.001200 NO Predicted change in Energy=-2.996240D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067161 0.162383 0.152262 2 1 0 -0.165626 0.310024 1.210795 3 1 0 0.926522 -0.006137 -0.214650 4 6 0 -1.117277 0.171482 -0.628818 5 1 0 -2.087050 0.336447 -0.192809 6 6 0 -1.121599 0.029310 -2.140277 7 1 0 -2.076315 -0.377736 -2.455512 8 1 0 -1.058816 1.026656 -2.570548 9 6 0 0.031729 -0.808634 -2.732792 10 1 0 -0.031055 -0.735419 -3.816523 11 1 0 0.986444 -0.375746 -2.454104 12 6 0 0.027406 -2.281042 -2.363014 13 1 0 0.997179 -2.747103 -2.373208 14 6 0 -1.022709 -3.014418 -2.094076 15 1 0 -0.924244 -4.061627 -1.880429 16 1 0 -2.016393 -2.612317 -2.057497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073307 0.000000 3 H 1.072581 1.823360 0.000000 4 C 1.308782 2.075816 2.092892 0.000000 5 H 2.056531 2.379637 3.033060 1.076001 0.000000 6 C 2.526911 3.496050 2.811422 1.518136 2.195235 7 H 3.336002 4.191128 3.765179 2.134995 2.372761 8 H 3.023911 3.950938 3.249382 2.122512 2.680914 9 C 3.045684 4.103929 2.790286 2.589894 3.500278 10 H 4.069227 5.136633 3.797670 3.487666 4.302013 11 H 2.862308 3.902440 2.270541 2.838445 3.881629 12 C 3.507974 4.418484 3.255621 3.214437 4.003993 13 H 3.996990 4.852137 3.489594 4.003993 4.875951 14 C 4.006390 4.765362 4.047406 3.507974 3.996990 15 H 4.765362 5.407634 4.758902 4.418484 4.852137 16 H 4.047406 4.758902 4.341544 3.255621 3.489594 6 7 8 9 10 6 C 0.000000 7 H 1.084685 0.000000 8 H 1.088014 1.738061 0.000000 9 C 1.543823 2.169425 2.141004 0.000000 10 H 2.141004 2.482615 2.390325 1.088014 0.000000 11 H 2.169425 3.062760 2.482615 1.084685 1.738061 12 C 2.589894 2.838445 3.487666 1.518136 2.122512 13 H 3.500278 3.881629 4.302013 2.195235 2.680914 14 C 3.045684 2.862308 4.069227 2.526911 3.023911 15 H 4.103929 3.902440 5.136633 3.496050 3.950938 16 H 2.790286 2.270541 3.797670 2.811422 3.249382 11 12 13 14 15 11 H 0.000000 12 C 2.134995 0.000000 13 H 2.372761 1.076001 0.000000 14 C 3.336002 1.308782 2.056531 0.000000 15 H 4.191128 2.075816 2.379637 1.073307 0.000000 16 H 3.765179 2.092892 3.033060 1.072581 1.823360 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.530942 1.931552 -0.824920 2 1 0 -0.452579 2.665670 -1.603969 3 1 0 -1.514669 1.555001 -0.622633 4 6 0 0.530942 1.516988 -0.181918 5 1 0 1.489753 1.929860 -0.442676 6 6 0 0.562376 0.528754 0.970099 7 1 0 1.530837 0.040776 0.992480 8 1 0 0.484097 1.092732 1.897233 9 6 0 -0.562376 -0.528754 0.970099 10 1 0 -0.484097 -1.092732 1.897233 11 1 0 -1.530837 -0.040776 0.992480 12 6 0 -0.530942 -1.516988 -0.181918 13 1 0 -1.489753 -1.929860 -0.442676 14 6 0 0.530942 -1.931552 -0.824920 15 1 0 0.452579 -2.665670 -1.603969 16 1 0 1.514669 -1.555001 -0.622633 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5461823 2.3351394 2.1420969 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3533059694 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.684723195 A.U. after 10 cycles Convg = 0.9743D-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 0.005976138 -0.001638650 0.005298741 2 1 0.001070151 -0.000130924 0.000238348 3 1 0.000531332 0.000305139 0.000479105 4 6 -0.007342770 0.001107707 -0.006386066 5 1 -0.000216814 0.000608475 0.000313769 6 6 0.001524184 0.000111596 0.000366944 7 1 0.001362186 -0.000644873 -0.000303357 8 1 -0.001465749 0.000024515 -0.000189220 9 6 -0.001524184 -0.000383157 0.000017101 10 1 0.001465749 0.000170227 -0.000086186 11 1 -0.001362186 0.000500965 0.000506873 12 6 0.007342770 0.005651605 -0.003173045 13 1 0.000216814 -0.000498650 -0.000469086 14 6 -0.005976138 -0.004449484 0.003311181 15 1 -0.001070151 -0.000181075 0.000202885 16 1 -0.000531332 -0.000553417 -0.000127986 ------------------------------------------------------------------- Cartesian Forces: Max 0.007342770 RMS 0.002675191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009680626 RMS 0.001756258 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= 8.76D-01 RLast= 2.59D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00236 0.00237 0.00244 0.01263 0.01289 Eigenvalues --- 0.02681 0.02681 0.02682 0.02720 0.03605 Eigenvalues --- 0.03713 0.05232 0.05277 0.09702 0.09737 Eigenvalues --- 0.13100 0.13349 0.14437 0.15989 0.16000 Eigenvalues --- 0.16000 0.16062 0.16137 0.21399 0.21989 Eigenvalues --- 0.22003 0.25639 0.28519 0.28549 0.36340 Eigenvalues --- 0.36914 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37299 0.47005 Eigenvalues --- 0.53930 0.633551000.000001000.000001000.00000 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=-1.09025696D-03. Quartic linear search produced a step of -0.10344. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.887 Iteration 1 RMS(Cart)= 0.08263437 RMS(Int)= 0.00291245 Iteration 2 RMS(Cart)= 0.00425303 RMS(Int)= 0.00002203 Iteration 3 RMS(Cart)= 0.00000861 RMS(Int)= 0.00002119 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02826 0.00012 -0.00037 0.00096 0.00059 2.02884 R2 2.02688 0.00028 -0.00099 0.00127 0.00027 2.02716 R3 2.47324 0.00968 0.00437 0.00394 0.00830 2.48154 R4 2.03335 0.00042 -0.00081 0.00217 0.00136 2.03471 R5 2.86886 -0.00003 0.00514 -0.00534 -0.00020 2.86866 R6 2.04976 -0.00087 -0.00195 0.00145 -0.00050 2.04925 R7 2.05605 0.00001 -0.00178 0.00386 0.00208 2.05813 R8 2.91740 -0.00128 0.00203 -0.00306 -0.00103 2.91637 R9 2.05605 0.00001 -0.00178 0.00386 0.00208 2.05813 R10 2.04976 -0.00087 -0.00195 0.00145 -0.00050 2.04925 R11 2.86886 -0.00003 0.00514 -0.00534 -0.00020 2.86866 R12 2.03335 0.00042 -0.00081 0.00217 0.00136 2.03471 R13 2.47324 0.00968 0.00437 0.00394 0.00830 2.48154 R14 2.02826 0.00012 -0.00037 0.00096 0.00059 2.02884 R15 2.02688 0.00028 -0.00099 0.00127 0.00027 2.02716 A1 2.03083 -0.00119 0.00359 -0.01310 -0.00951 2.02132 A2 2.11066 0.00104 -0.00172 0.00697 0.00525 2.11591 A3 2.14156 0.00016 -0.00185 0.00618 0.00433 2.14589 A4 2.07417 0.00005 -0.00167 -0.00166 -0.00334 2.07082 A5 2.20907 -0.00052 -0.00258 0.01088 0.00829 2.21735 A6 1.99898 0.00048 0.00432 -0.00880 -0.00450 1.99449 A7 1.90392 0.00081 -0.00080 0.00119 0.00044 1.90436 A8 1.88359 0.00019 -0.00105 0.00169 0.00058 1.88417 A9 2.01619 -0.00084 0.00051 0.00878 0.00928 2.02547 A10 1.85444 -0.00031 0.00323 -0.01053 -0.00731 1.84713 A11 1.92018 -0.00071 -0.00292 -0.00606 -0.00896 1.91122 A12 1.87827 0.00091 0.00136 0.00345 0.00475 1.88302 A13 1.87827 0.00091 0.00136 0.00345 0.00475 1.88302 A14 1.92018 -0.00071 -0.00292 -0.00606 -0.00896 1.91122 A15 2.01619 -0.00084 0.00051 0.00878 0.00928 2.02547 A16 1.85444 -0.00031 0.00323 -0.01053 -0.00731 1.84713 A17 1.88359 0.00019 -0.00105 0.00169 0.00058 1.88417 A18 1.90392 0.00081 -0.00080 0.00119 0.00044 1.90436 A19 1.99898 0.00048 0.00432 -0.00880 -0.00450 1.99449 A20 2.20907 -0.00052 -0.00258 0.01088 0.00829 2.21735 A21 2.07417 0.00005 -0.00167 -0.00166 -0.00334 2.07082 A22 2.11066 0.00104 -0.00172 0.00697 0.00525 2.11591 A23 2.14156 0.00016 -0.00185 0.00618 0.00433 2.14589 A24 2.03083 -0.00119 0.00359 -0.01310 -0.00951 2.02132 D1 0.00676 -0.00016 0.00029 -0.00720 -0.00692 -0.00016 D2 3.09838 0.00022 0.00263 0.00355 0.00620 3.10458 D3 3.13036 0.00007 0.00243 -0.00368 -0.00127 3.12909 D4 -0.06121 0.00045 0.00476 0.00707 0.01185 -0.04936 D5 2.68800 -0.00109 -0.00040 -0.12064 -0.12102 2.56698 D6 -1.58748 -0.00093 0.00244 -0.13153 -0.12909 -1.71657 D7 0.51486 -0.00017 0.00374 -0.12008 -0.11633 0.39853 D8 -0.50171 -0.00073 0.00177 -0.11014 -0.10838 -0.61009 D9 1.50599 -0.00057 0.00460 -0.12103 -0.11645 1.38954 D10 -2.67485 0.00019 0.00591 -0.10958 -0.10369 -2.77854 D11 -3.03414 0.00006 -0.00672 0.03447 0.02774 -3.00641 D12 -1.02085 -0.00017 -0.00370 0.02072 0.01701 -1.00384 D13 1.14381 -0.00031 -0.00672 0.02403 0.01725 1.16106 D14 1.08438 0.00020 -0.00370 0.03116 0.02749 1.11187 D15 3.09767 -0.00004 -0.00068 0.01741 0.01677 3.11444 D16 -1.02085 -0.00017 -0.00370 0.02072 0.01701 -1.00384 D17 -0.92892 0.00043 -0.00672 0.04492 0.03822 -0.89069 D18 1.08438 0.00020 -0.00370 0.03116 0.02749 1.11187 D19 -3.03414 0.00006 -0.00672 0.03447 0.02774 -3.00641 D20 -2.67485 0.00019 0.00591 -0.10958 -0.10369 -2.77854 D21 0.51486 -0.00017 0.00374 -0.12008 -0.11633 0.39853 D22 1.50599 -0.00057 0.00460 -0.12103 -0.11645 1.38954 D23 -1.58748 -0.00093 0.00244 -0.13153 -0.12909 -1.71657 D24 -0.50171 -0.00073 0.00177 -0.11014 -0.10838 -0.61009 D25 2.68800 -0.00109 -0.00040 -0.12064 -0.12102 2.56698 D26 3.09838 0.00022 0.00263 0.00355 0.00620 3.10458 D27 -0.06121 0.00045 0.00476 0.00707 0.01185 -0.04936 D28 0.00676 -0.00016 0.00029 -0.00720 -0.00692 -0.00016 D29 3.13036 0.00007 0.00243 -0.00368 -0.00127 3.12909 Item Value Threshold Converged? Maximum Force 0.009681 0.000450 NO RMS Force 0.001756 0.000300 NO Maximum Displacement 0.330073 0.001800 NO RMS Displacement 0.083520 0.001200 NO Predicted change in Energy=-6.507175D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103443 0.089841 0.159689 2 1 0 -0.207848 0.255330 1.215324 3 1 0 0.879558 -0.177803 -0.176193 4 6 0 -1.130148 0.199862 -0.651606 5 1 0 -2.089254 0.461306 -0.237975 6 6 0 -1.124084 0.040163 -2.161199 7 1 0 -2.071256 -0.382820 -2.477292 8 1 0 -1.080140 1.034313 -2.603810 9 6 0 0.034213 -0.792526 -2.749999 10 1 0 -0.009731 -0.706612 -3.834830 11 1 0 0.981385 -0.353516 -2.456571 12 6 0 0.040278 -2.269017 -2.397368 13 1 0 0.999384 -2.746140 -2.505982 14 6 0 -0.986427 -2.997240 -2.023207 15 1 0 -0.882022 -4.047665 -1.827353 16 1 0 -1.969429 -2.591353 -1.882830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073616 0.000000 3 H 1.072726 1.818345 0.000000 4 C 1.313175 2.083061 2.099421 0.000000 5 H 2.059021 2.386251 3.037454 1.076721 0.000000 6 C 2.535882 3.505238 2.828841 1.518029 2.192648 7 H 3.324059 4.185085 3.747585 2.135025 2.393201 8 H 3.079430 3.994182 3.347083 2.123654 2.635113 9 C 3.043650 4.108574 2.777943 2.596887 3.520152 10 H 4.074224 5.144768 3.802117 3.494273 4.315763 11 H 2.866747 3.907402 2.289404 2.832437 3.874910 12 C 3.481868 4.414231 3.164046 3.242367 4.080753 13 H 4.045345 4.930958 3.469673 4.080753 4.997124 14 C 3.882624 4.655478 3.852608 3.481868 4.045345 15 H 4.655478 5.313018 4.561286 4.414231 4.930958 16 H 3.852608 4.561286 4.105430 3.164046 3.469673 6 7 8 9 10 6 C 0.000000 7 H 1.084418 0.000000 8 H 1.089114 1.733950 0.000000 9 C 1.543278 2.162228 2.144876 0.000000 10 H 2.144876 2.489505 2.385793 1.089114 0.000000 11 H 2.162228 3.052852 2.489505 1.084418 1.733950 12 C 2.596887 2.832437 3.494273 1.518029 2.123654 13 H 3.520152 3.874910 4.315763 2.192648 2.635113 14 C 3.043650 2.866747 4.074224 2.535882 3.079430 15 H 4.108574 3.907402 5.144768 3.505238 3.994182 16 H 2.777943 2.289404 3.802117 2.828841 3.347083 11 12 13 14 15 11 H 0.000000 12 C 2.135025 0.000000 13 H 2.393201 1.076721 0.000000 14 C 3.324059 1.313175 2.059021 0.000000 15 H 4.185085 2.083061 2.386251 1.073616 0.000000 16 H 3.747585 2.099421 3.037454 1.072726 1.818345 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549004 1.862065 -0.875127 2 1 0 -0.487401 2.611413 -1.641504 3 1 0 -1.506778 1.394009 -0.755404 4 6 0 0.497692 1.542900 -0.149186 5 1 0 1.429330 2.049348 -0.335970 6 6 0 0.549004 0.542238 0.991189 7 1 0 1.524844 0.069473 1.005069 8 1 0 0.473288 1.094989 1.926552 9 6 0 -0.549004 -0.542238 0.991189 10 1 0 -0.473288 -1.094989 1.926552 11 1 0 -1.524844 -0.069473 1.005069 12 6 0 -0.497692 -1.542900 -0.149186 13 1 0 -1.429330 -2.049348 -0.335970 14 6 0 0.549004 -1.862065 -0.875127 15 1 0 0.487401 -2.611413 -1.641504 16 1 0 1.506778 -1.394009 -0.755404 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4035385 2.3987733 2.1524665 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3973198222 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.685648732 A.U. after 12 cycles Convg = 0.2950D-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 0.002691114 -0.001126508 0.001702454 2 1 -0.000151870 -0.000047179 -0.000097585 3 1 -0.000095883 -0.000178509 -0.000426754 4 6 -0.002720567 0.000374581 -0.002645562 5 1 0.000115515 0.000823683 -0.000066730 6 6 0.000548751 -0.000847332 -0.000776429 7 1 0.000079639 -0.000684818 0.000345776 8 1 -0.000412114 -0.000541436 0.000389736 9 6 -0.000548751 0.001014468 0.000540063 10 1 0.000412114 -0.000186968 0.000640383 11 1 -0.000079639 -0.000097728 0.000760912 12 6 0.002720567 0.002369400 -0.001235012 13 1 -0.000115515 -0.000211647 -0.000798820 14 6 -0.002691114 -0.001229586 0.001629567 15 1 0.000151870 0.000107730 0.000011953 16 1 0.000095883 0.000461850 0.000026049 ------------------------------------------------------------------- Cartesian Forces: Max 0.002720567 RMS 0.001113108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002751485 RMS 0.000830623 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 2 3 4 Trust test= 1.42D+00 RLast= 4.11D-01 DXMaxT set to 6.00D-01 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.816 Quartic linear search produced a step of 1.45935. Iteration 1 RMS(Cart)= 0.12239046 RMS(Int)= 0.00643424 Iteration 2 RMS(Cart)= 0.00953167 RMS(Int)= 0.00007129 Iteration 3 RMS(Cart)= 0.00004485 RMS(Int)= 0.00006451 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02884 -0.00009 0.00085 0.00000 0.00085 2.02969 R2 2.02716 0.00009 0.00040 0.00000 0.00040 2.02756 R3 2.48154 0.00275 0.01211 0.00000 0.01211 2.49366 R4 2.03471 0.00007 0.00199 0.00000 0.00199 2.03669 R5 2.86866 -0.00154 -0.00030 0.00000 -0.00030 2.86836 R6 2.04925 0.00010 -0.00073 0.00000 -0.00073 2.04852 R7 2.05813 -0.00067 0.00303 0.00000 0.00303 2.06116 R8 2.91637 -0.00184 -0.00150 0.00000 -0.00150 2.91487 R9 2.05813 -0.00067 0.00303 0.00000 0.00303 2.06116 R10 2.04925 0.00010 -0.00073 0.00000 -0.00073 2.04852 R11 2.86866 -0.00154 -0.00030 0.00000 -0.00030 2.86836 R12 2.03471 0.00007 0.00199 0.00000 0.00199 2.03669 R13 2.48154 0.00275 0.01211 0.00000 0.01211 2.49366 R14 2.02884 -0.00009 0.00085 0.00000 0.00085 2.02969 R15 2.02716 0.00009 0.00040 0.00000 0.00040 2.02756 A1 2.02132 0.00040 -0.01388 0.00000 -0.01389 2.00743 A2 2.11591 0.00010 0.00767 0.00000 0.00765 2.12356 A3 2.14589 -0.00050 0.00631 0.00000 0.00630 2.15219 A4 2.07082 0.00087 -0.00488 0.00000 -0.00496 2.06586 A5 2.21735 -0.00170 0.01209 0.00000 0.01201 2.22936 A6 1.99449 0.00084 -0.00656 0.00000 -0.00665 1.98784 A7 1.90436 0.00031 0.00064 0.00000 0.00073 1.90509 A8 1.88417 0.00050 0.00085 0.00000 0.00063 1.88480 A9 2.02547 -0.00165 0.01354 0.00000 0.01345 2.03892 A10 1.84713 -0.00007 -0.01067 0.00000 -0.01065 1.83647 A11 1.91122 0.00070 -0.01308 0.00000 -0.01305 1.89817 A12 1.88302 0.00035 0.00693 0.00000 0.00677 1.88980 A13 1.88302 0.00035 0.00693 0.00000 0.00677 1.88980 A14 1.91122 0.00070 -0.01308 0.00000 -0.01305 1.89817 A15 2.02547 -0.00165 0.01354 0.00000 0.01345 2.03892 A16 1.84713 -0.00007 -0.01067 0.00000 -0.01065 1.83647 A17 1.88417 0.00050 0.00085 0.00000 0.00063 1.88480 A18 1.90436 0.00031 0.00064 0.00000 0.00073 1.90509 A19 1.99449 0.00084 -0.00656 0.00000 -0.00665 1.98784 A20 2.21735 -0.00170 0.01209 0.00000 0.01201 2.22936 A21 2.07082 0.00087 -0.00488 0.00000 -0.00496 2.06586 A22 2.11591 0.00010 0.00767 0.00000 0.00765 2.12356 A23 2.14589 -0.00050 0.00631 0.00000 0.00630 2.15219 A24 2.02132 0.00040 -0.01388 0.00000 -0.01389 2.00743 D1 -0.00016 0.00001 -0.01010 0.00000 -0.01011 -0.01027 D2 3.10458 0.00011 0.00905 0.00000 0.00905 3.11363 D3 3.12909 -0.00017 -0.00186 0.00000 -0.00186 3.12723 D4 -0.04936 -0.00006 0.01729 0.00000 0.01730 -0.03206 D5 2.56698 -0.00081 -0.17661 0.00000 -0.17659 2.39040 D6 -1.71657 -0.00047 -0.18839 0.00000 -0.18841 -1.90498 D7 0.39853 -0.00076 -0.16977 0.00000 -0.16976 0.22877 D8 -0.61009 -0.00070 -0.15816 0.00000 -0.15814 -0.76823 D9 1.38954 -0.00037 -0.16994 0.00000 -0.16996 1.21958 D10 -2.77854 -0.00066 -0.15132 0.00000 -0.15132 -2.92986 D11 -3.00641 -0.00025 0.04048 0.00000 0.04045 -2.96596 D12 -1.00384 0.00021 0.02482 0.00000 0.02477 -0.97907 D13 1.16106 -0.00005 0.02518 0.00000 0.02502 1.18609 D14 1.11187 0.00000 0.04012 0.00000 0.04020 1.15207 D15 3.11444 0.00047 0.02447 0.00000 0.02452 3.13895 D16 -1.00384 0.00021 0.02482 0.00000 0.02477 -0.97907 D17 -0.89069 -0.00046 0.05578 0.00000 0.05588 -0.83481 D18 1.11187 0.00000 0.04012 0.00000 0.04020 1.15207 D19 -3.00641 -0.00025 0.04048 0.00000 0.04045 -2.96596 D20 -2.77854 -0.00066 -0.15132 0.00000 -0.15132 -2.92986 D21 0.39853 -0.00076 -0.16977 0.00000 -0.16976 0.22877 D22 1.38954 -0.00037 -0.16994 0.00000 -0.16996 1.21958 D23 -1.71657 -0.00047 -0.18839 0.00000 -0.18841 -1.90498 D24 -0.61009 -0.00070 -0.15816 0.00000 -0.15814 -0.76823 D25 2.56698 -0.00081 -0.17661 0.00000 -0.17659 2.39040 D26 3.10458 0.00011 0.00905 0.00000 0.00905 3.11363 D27 -0.04936 -0.00006 0.01729 0.00000 0.01730 -0.03206 D28 -0.00016 0.00001 -0.01010 0.00000 -0.01011 -0.01027 D29 3.12909 -0.00017 -0.00186 0.00000 -0.00186 3.12723 Item Value Threshold Converged? Maximum Force 0.002751 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.477189 0.001800 NO RMS Displacement 0.124130 0.001200 NO Predicted change in Energy=-9.452978D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168625 -0.011998 0.172267 2 1 0 -0.277333 0.180299 1.223375 3 1 0 0.778164 -0.425027 -0.117895 4 6 0 -1.140612 0.243290 -0.682937 5 1 0 -2.064972 0.646026 -0.302207 6 6 0 -1.124809 0.058370 -2.189420 7 1 0 -2.063649 -0.383340 -2.503414 8 1 0 -1.105182 1.046885 -2.649987 9 6 0 0.034938 -0.771988 -2.776572 10 1 0 0.015312 -0.667266 -3.862075 11 1 0 0.973778 -0.328715 -2.464789 12 6 0 0.050742 -2.253953 -2.448755 13 1 0 0.975102 -2.747154 -2.701548 14 6 0 -0.921245 -2.975152 -1.922999 15 1 0 -0.812537 -4.030245 -1.753929 16 1 0 -1.868035 -2.563908 -1.630313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074068 0.000000 3 H 1.072938 1.810939 0.000000 4 C 1.319585 2.093620 2.108939 0.000000 5 H 2.062584 2.395821 3.043772 1.077772 0.000000 6 C 2.548883 3.518558 2.854153 1.517872 2.188794 7 H 3.299739 4.171039 3.710571 2.135134 2.430001 8 H 3.156500 4.054533 3.482098 2.125160 2.567870 9 C 3.051995 4.123583 2.782324 2.606916 3.541591 10 H 4.091348 5.163895 3.828773 3.503169 4.327237 11 H 2.891273 3.927712 2.357000 2.823620 3.854981 12 C 3.456045 4.417890 3.050742 3.282326 4.182559 13 H 4.128923 5.054067 3.479414 4.182559 5.149035 14 C 3.706327 4.502350 3.556618 3.456045 4.128923 15 H 4.502350 5.184540 4.266677 4.417890 5.054067 16 H 3.556618 4.266677 3.723518 3.050742 3.479414 6 7 8 9 10 6 C 0.000000 7 H 1.084030 0.000000 8 H 1.090720 1.727913 0.000000 9 C 1.542483 2.151680 2.150395 0.000000 10 H 2.150395 2.499730 2.379702 1.090720 0.000000 11 H 2.151680 3.038163 2.499730 1.084030 1.727913 12 C 2.606916 2.823620 3.503169 1.517872 2.125160 13 H 3.541591 3.854981 4.327237 2.188794 2.567870 14 C 3.051995 2.891273 4.091348 2.548883 3.156500 15 H 4.123583 3.927712 5.163895 3.518558 4.054533 16 H 2.782324 2.357000 3.828773 2.854153 3.482098 11 12 13 14 15 11 H 0.000000 12 C 2.135134 0.000000 13 H 2.430001 1.077772 0.000000 14 C 3.299739 1.319585 2.062584 0.000000 15 H 4.171039 2.093620 2.395821 1.074068 0.000000 16 H 3.710571 2.108939 3.043772 1.072938 1.810939 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.533272 1.774777 -0.947485 2 1 0 -0.491660 2.545218 -1.694688 3 1 0 -1.432385 1.189294 -0.949031 4 6 0 0.459910 1.575404 -0.101823 5 1 0 1.332848 2.202647 -0.180168 6 6 0 0.533272 0.557166 1.021451 7 1 0 1.515836 0.099251 1.022805 8 1 0 0.466477 1.094598 1.968223 9 6 0 -0.533272 -0.557166 1.021451 10 1 0 -0.466477 -1.094598 1.968223 11 1 0 -1.515836 -0.099251 1.022805 12 6 0 -0.459910 -1.575404 -0.101823 13 1 0 -1.332848 -2.202647 -0.180168 14 6 0 0.533272 -1.774777 -0.947485 15 1 0 0.491660 -2.545218 -1.694688 16 1 0 1.432385 -1.189294 -0.949031 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2451584 2.4928051 2.1484968 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3810574211 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.686434619 A.U. after 12 cycles Convg = 0.4233D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000937657 0.000614621 -0.003552859 2 1 -0.001888705 0.000432668 -0.000631652 3 1 -0.000950835 -0.000529697 -0.001995157 4 6 0.002676157 -0.001678010 0.003093947 5 1 0.000662830 0.000762405 -0.000513322 6 6 -0.000833873 -0.001916190 -0.002343913 7 1 -0.001810732 -0.001005423 0.001308494 8 1 0.001218981 -0.001375329 0.001314628 9 6 0.000833873 0.002848592 0.001025297 10 1 -0.001218981 -0.000781000 0.001734882 11 1 0.001810732 -0.000898519 0.001384087 12 6 -0.002676157 -0.002357665 0.002613359 13 1 -0.000662830 0.000229829 -0.000889910 14 6 0.000937657 0.003144794 -0.001763757 15 1 0.001888705 0.000451305 -0.000618474 16 1 0.000950835 0.002057618 -0.000165650 ------------------------------------------------------------------- Cartesian Forces: Max 0.003552859 RMS 0.001645716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006887317 RMS 0.001969094 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 Eigenvalues --- 0.00090 0.00237 0.00248 0.01260 0.01314 Eigenvalues --- 0.02681 0.02681 0.02683 0.02702 0.03456 Eigenvalues --- 0.03683 0.05187 0.05605 0.09929 0.10026 Eigenvalues --- 0.13245 0.13290 0.15591 0.15999 0.16000 Eigenvalues --- 0.16000 0.16040 0.16892 0.21688 0.21976 Eigenvalues --- 0.22000 0.25381 0.28519 0.28522 0.36315 Eigenvalues --- 0.36912 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37575 0.45479 Eigenvalues --- 0.53930 0.631621000.000001000.000001000.00000 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=-1.43170577D-03. Quartic linear search produced a step of 0.25366. Iteration 1 RMS(Cart)= 0.13162642 RMS(Int)= 0.00815513 Iteration 2 RMS(Cart)= 0.01126009 RMS(Int)= 0.00004759 Iteration 3 RMS(Cart)= 0.00005433 RMS(Int)= 0.00002836 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02969 -0.00035 0.00022 -0.00027 -0.00005 2.02964 R2 2.02756 -0.00010 0.00010 -0.00075 -0.00065 2.02691 R3 2.49366 -0.00689 0.00307 -0.01145 -0.00837 2.48528 R4 2.03669 -0.00046 0.00050 -0.00003 0.00048 2.03717 R5 2.86836 -0.00362 -0.00008 -0.01017 -0.01025 2.85812 R6 2.04852 0.00160 -0.00019 0.00439 0.00421 2.05273 R7 2.06116 -0.00178 0.00077 -0.00141 -0.00064 2.06052 R8 2.91487 -0.00239 -0.00038 -0.00497 -0.00536 2.90951 R9 2.06116 -0.00178 0.00077 -0.00141 -0.00064 2.06052 R10 2.04852 0.00160 -0.00019 0.00439 0.00421 2.05273 R11 2.86836 -0.00362 -0.00008 -0.01017 -0.01025 2.85812 R12 2.03669 -0.00046 0.00050 -0.00003 0.00048 2.03717 R13 2.49366 -0.00689 0.00307 -0.01145 -0.00837 2.48528 R14 2.02969 -0.00035 0.00022 -0.00027 -0.00005 2.02964 R15 2.02756 -0.00010 0.00010 -0.00075 -0.00065 2.02691 A1 2.00743 0.00284 -0.00352 0.00717 0.00362 2.01104 A2 2.12356 -0.00122 0.00194 -0.00423 -0.00233 2.12124 A3 2.15219 -0.00162 0.00160 -0.00300 -0.00143 2.15076 A4 2.06586 0.00221 -0.00126 0.00267 0.00136 2.06722 A5 2.22936 -0.00390 0.00305 -0.00042 0.00258 2.23194 A6 1.98784 0.00168 -0.00169 -0.00255 -0.00428 1.98356 A7 1.90509 -0.00016 0.00019 -0.00165 -0.00154 1.90355 A8 1.88480 0.00096 0.00016 -0.01028 -0.01016 1.87464 A9 2.03892 -0.00324 0.00341 0.00313 0.00649 2.04540 A10 1.83647 0.00029 -0.00270 0.00368 0.00100 1.83747 A11 1.89817 0.00257 -0.00331 0.01387 0.01053 1.90870 A12 1.88980 -0.00012 0.00172 -0.00891 -0.00720 1.88260 A13 1.88980 -0.00012 0.00172 -0.00891 -0.00720 1.88260 A14 1.89817 0.00257 -0.00331 0.01387 0.01053 1.90870 A15 2.03892 -0.00324 0.00341 0.00313 0.00649 2.04540 A16 1.83647 0.00029 -0.00270 0.00368 0.00100 1.83747 A17 1.88480 0.00096 0.00016 -0.01028 -0.01016 1.87464 A18 1.90509 -0.00016 0.00019 -0.00165 -0.00154 1.90355 A19 1.98784 0.00168 -0.00169 -0.00255 -0.00428 1.98356 A20 2.22936 -0.00390 0.00305 -0.00042 0.00258 2.23194 A21 2.06586 0.00221 -0.00126 0.00267 0.00136 2.06722 A22 2.12356 -0.00122 0.00194 -0.00423 -0.00233 2.12124 A23 2.15219 -0.00162 0.00160 -0.00300 -0.00143 2.15076 A24 2.00743 0.00284 -0.00352 0.00717 0.00362 2.01104 D1 -0.01027 0.00030 -0.00256 0.01554 0.01299 0.00272 D2 3.11363 0.00004 0.00230 -0.00684 -0.00455 3.10907 D3 3.12723 -0.00035 -0.00047 -0.00154 -0.00200 3.12522 D4 -0.03206 -0.00061 0.00439 -0.02392 -0.01954 -0.05161 D5 2.39040 -0.00037 -0.04479 -0.11701 -0.16182 2.22857 D6 -1.90498 0.00040 -0.04779 -0.11890 -0.16670 -2.07168 D7 0.22877 -0.00126 -0.04306 -0.13675 -0.17981 0.04896 D8 -0.76823 -0.00061 -0.04011 -0.13850 -0.17861 -0.94684 D9 1.21958 0.00016 -0.04311 -0.14039 -0.18349 1.03609 D10 -2.92986 -0.00150 -0.03838 -0.15824 -0.19660 -3.12646 D11 -2.96596 -0.00065 0.01026 0.02551 0.03580 -2.93016 D12 -0.97907 0.00095 0.00628 0.03231 0.03858 -0.94049 D13 1.18609 0.00046 0.00635 0.04408 0.05046 1.23654 D14 1.15207 -0.00016 0.01020 0.01374 0.02392 1.17599 D15 3.13895 0.00144 0.00622 0.02054 0.02670 -3.11753 D16 -0.97907 0.00095 0.00628 0.03231 0.03858 -0.94049 D17 -0.83481 -0.00176 0.01417 0.00694 0.02114 -0.81367 D18 1.15207 -0.00016 0.01020 0.01374 0.02392 1.17599 D19 -2.96596 -0.00065 0.01026 0.02551 0.03580 -2.93016 D20 -2.92986 -0.00150 -0.03838 -0.15824 -0.19660 -3.12646 D21 0.22877 -0.00126 -0.04306 -0.13675 -0.17981 0.04896 D22 1.21958 0.00016 -0.04311 -0.14039 -0.18349 1.03609 D23 -1.90498 0.00040 -0.04779 -0.11890 -0.16670 -2.07168 D24 -0.76823 -0.00061 -0.04011 -0.13850 -0.17861 -0.94684 D25 2.39040 -0.00037 -0.04479 -0.11701 -0.16182 2.22857 D26 3.11363 0.00004 0.00230 -0.00684 -0.00455 3.10907 D27 -0.03206 -0.00061 0.00439 -0.02392 -0.01954 -0.05161 D28 -0.01027 0.00030 -0.00256 0.01554 0.01299 0.00272 D29 3.12723 -0.00035 -0.00047 -0.00154 -0.00200 3.12522 Item Value Threshold Converged? Maximum Force 0.006887 0.000450 NO RMS Force 0.001969 0.000300 NO Maximum Displacement 0.484348 0.001800 NO RMS Displacement 0.133236 0.001200 NO Predicted change in Energy=-9.993118D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252929 -0.104110 0.172303 2 1 0 -0.355177 0.132128 1.215039 3 1 0 0.614395 -0.681332 -0.082700 4 6 0 -1.149222 0.278481 -0.710825 5 1 0 -2.000178 0.843895 -0.366854 6 6 0 -1.130234 0.060756 -2.207402 7 1 0 -2.069674 -0.391524 -2.512112 8 1 0 -1.117802 1.043369 -2.679888 9 6 0 0.040364 -0.755830 -2.784815 10 1 0 0.027931 -0.637903 -3.868728 11 1 0 0.979804 -0.317787 -2.459971 12 6 0 0.059352 -2.239391 -2.491229 13 1 0 0.910308 -2.752161 -2.909650 14 6 0 -0.836942 -2.944482 -1.836143 15 1 0 -0.734693 -4.006329 -1.711292 16 1 0 -1.704265 -2.511655 -1.376934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074040 0.000000 3 H 1.072596 1.812709 0.000000 4 C 1.315155 2.088272 2.103836 0.000000 5 H 2.059681 2.390612 3.040239 1.078024 0.000000 6 C 2.541621 3.509830 2.847592 1.512450 2.181221 7 H 3.254113 4.135863 3.631839 2.130909 2.476534 8 H 3.193698 4.072151 3.566579 2.112641 2.483647 9 C 3.042254 4.116280 2.763420 2.605062 3.545345 10 H 4.085798 5.156006 3.831426 3.492535 4.309533 11 H 2.914473 3.935772 2.432510 2.819184 3.822425 12 C 3.428024 4.419543 2.921751 3.312124 4.273322 13 H 4.226550 5.189762 3.516751 4.273322 5.279049 14 C 3.527412 4.359740 3.209795 3.428024 4.226550 15 H 4.359740 5.082742 3.940552 4.419543 5.189762 16 H 3.209795 3.940552 3.225106 2.921751 3.516751 6 7 8 9 10 6 C 0.000000 7 H 1.086257 0.000000 8 H 1.090379 1.730067 0.000000 9 C 1.539649 2.158552 2.142306 0.000000 10 H 2.142306 2.510191 2.356421 1.090379 0.000000 11 H 2.158552 3.050815 2.510191 1.086257 1.730067 12 C 2.605062 2.819184 3.492535 1.512450 2.112641 13 H 3.545345 3.822425 4.309533 2.181221 2.483647 14 C 3.042254 2.914473 4.085798 2.541621 3.193698 15 H 4.116280 3.935772 5.156006 3.509830 4.072151 16 H 2.763420 2.432510 3.831426 2.847592 3.566579 11 12 13 14 15 11 H 0.000000 12 C 2.130909 0.000000 13 H 2.476534 1.078024 0.000000 14 C 3.254113 1.315155 2.059681 0.000000 15 H 4.135863 2.088272 2.390612 1.074040 0.000000 16 H 3.631839 2.103836 3.040239 1.072596 1.812709 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515406 1.686717 -1.001986 2 1 0 -0.517250 2.488176 -1.716984 3 1 0 -1.295065 0.960799 -1.127036 4 6 0 0.398944 1.607291 -0.060026 5 1 0 1.156955 2.372456 -0.014435 6 6 0 0.515406 0.571827 1.036220 7 1 0 1.517692 0.153229 1.023891 8 1 0 0.434317 1.095239 1.989316 9 6 0 -0.515406 -0.571827 1.036220 10 1 0 -0.434317 -1.095239 1.989316 11 1 0 -1.517692 -0.153229 1.023891 12 6 0 -0.398944 -1.607291 -0.060026 13 1 0 -1.156955 -2.372456 -0.014435 14 6 0 0.515406 -1.686717 -1.001986 15 1 0 0.517250 -2.488176 -1.716984 16 1 0 1.295065 -0.960799 -1.127036 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2279493 2.5984706 2.1513792 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3418043782 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.687334417 A.U. after 12 cycles Convg = 0.4789D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002664562 -0.001757095 0.001067929 2 1 -0.001369120 0.000685225 -0.000478325 3 1 -0.000599767 0.000138161 -0.001950231 4 6 -0.000571115 0.002040077 0.001254283 5 1 0.000202504 -0.000260591 -0.000293822 6 6 -0.001298808 -0.000360049 -0.002696223 7 1 -0.000194560 -0.001405385 0.000631334 8 1 0.000796334 -0.001151318 0.001000656 9 6 0.001298808 0.002662040 -0.000559284 10 1 -0.000796334 -0.000559655 0.001419025 11 1 0.000194560 -0.000126766 0.001535454 12 6 0.000571115 -0.001862575 -0.001505308 13 1 -0.000202504 0.000363882 0.000147747 14 6 -0.002664562 -0.000421155 0.002012582 15 1 0.001369120 0.000222561 -0.000805478 16 1 0.000599767 0.001792642 -0.000780336 ------------------------------------------------------------------- Cartesian Forces: Max 0.002696223 RMS 0.001271450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003382133 RMS 0.001142358 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= 9.00D-01 RLast= 6.27D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00120 0.00237 0.00419 0.01265 0.01324 Eigenvalues --- 0.02681 0.02682 0.02683 0.02733 0.03413 Eigenvalues --- 0.03415 0.05178 0.05211 0.09997 0.10103 Eigenvalues --- 0.13285 0.13711 0.14647 0.15812 0.15995 Eigenvalues --- 0.16000 0.16000 0.16061 0.21291 0.21985 Eigenvalues --- 0.22002 0.26103 0.28519 0.28627 0.34877 Eigenvalues --- 0.36911 0.37031 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37234 0.40070 Eigenvalues --- 0.53930 0.556371000.000001000.000001000.00000 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=-8.86494408D-04. Quartic linear search produced a step of 0.09837. Iteration 1 RMS(Cart)= 0.07530559 RMS(Int)= 0.00154771 Iteration 2 RMS(Cart)= 0.00341165 RMS(Int)= 0.00004109 Iteration 3 RMS(Cart)= 0.00000613 RMS(Int)= 0.00004090 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02964 -0.00018 -0.00001 -0.00098 -0.00099 2.02865 R2 2.02691 -0.00010 -0.00006 -0.00169 -0.00176 2.02516 R3 2.48528 -0.00017 -0.00082 0.00203 0.00121 2.48649 R4 2.03717 -0.00039 0.00005 -0.00184 -0.00180 2.03537 R5 2.85812 -0.00028 -0.00101 0.00110 0.00009 2.85821 R6 2.05273 0.00058 0.00041 0.00083 0.00125 2.05397 R7 2.06052 -0.00146 -0.00006 -0.00642 -0.00648 2.05404 R8 2.90951 -0.00137 -0.00053 -0.00476 -0.00528 2.90423 R9 2.06052 -0.00146 -0.00006 -0.00642 -0.00648 2.05404 R10 2.05273 0.00058 0.00041 0.00083 0.00125 2.05397 R11 2.85812 -0.00028 -0.00101 0.00110 0.00009 2.85821 R12 2.03717 -0.00039 0.00005 -0.00184 -0.00180 2.03537 R13 2.48528 -0.00017 -0.00082 0.00203 0.00121 2.48649 R14 2.02964 -0.00018 -0.00001 -0.00098 -0.00099 2.02865 R15 2.02691 -0.00010 -0.00006 -0.00169 -0.00176 2.02516 A1 2.01104 0.00246 0.00036 0.02080 0.02115 2.03219 A2 2.12124 -0.00078 -0.00023 -0.00788 -0.00811 2.11313 A3 2.15076 -0.00168 -0.00014 -0.01295 -0.01309 2.13767 A4 2.06722 0.00189 0.00013 0.00758 0.00771 2.07493 A5 2.23194 -0.00338 0.00025 -0.01710 -0.01685 2.21509 A6 1.98356 0.00150 -0.00042 0.00948 0.00905 1.99261 A7 1.90355 0.00104 -0.00015 0.00524 0.00512 1.90867 A8 1.87464 0.00050 -0.00100 -0.00855 -0.00967 1.86497 A9 2.04540 -0.00282 0.00064 -0.01187 -0.01131 2.03409 A10 1.83747 0.00037 0.00010 0.01525 0.01536 1.85283 A11 1.90870 0.00061 0.00104 0.00503 0.00608 1.91479 A12 1.88260 0.00061 -0.00071 -0.00248 -0.00335 1.87925 A13 1.88260 0.00061 -0.00071 -0.00248 -0.00335 1.87925 A14 1.90870 0.00061 0.00104 0.00503 0.00608 1.91479 A15 2.04540 -0.00282 0.00064 -0.01187 -0.01131 2.03409 A16 1.83747 0.00037 0.00010 0.01525 0.01536 1.85283 A17 1.87464 0.00050 -0.00100 -0.00855 -0.00967 1.86497 A18 1.90355 0.00104 -0.00015 0.00524 0.00512 1.90867 A19 1.98356 0.00150 -0.00042 0.00948 0.00905 1.99261 A20 2.23194 -0.00338 0.00025 -0.01710 -0.01685 2.21509 A21 2.06722 0.00189 0.00013 0.00758 0.00771 2.07493 A22 2.12124 -0.00078 -0.00023 -0.00788 -0.00811 2.11313 A23 2.15076 -0.00168 -0.00014 -0.01295 -0.01309 2.13767 A24 2.01104 0.00246 0.00036 0.02080 0.02115 2.03219 D1 0.00272 -0.00002 0.00128 0.00438 0.00566 0.00838 D2 3.10907 0.00013 -0.00045 0.00329 0.00284 3.11191 D3 3.12522 0.00000 -0.00020 0.00249 0.00230 3.12752 D4 -0.05161 0.00015 -0.00192 0.00140 -0.00052 -0.05213 D5 2.22857 -0.00068 -0.01592 -0.02435 -0.04026 2.18831 D6 -2.07168 0.00051 -0.01640 -0.00836 -0.02481 -2.09649 D7 0.04896 -0.00022 -0.01769 -0.02652 -0.04417 0.00479 D8 -0.94684 -0.00053 -0.01757 -0.02540 -0.04296 -0.98980 D9 1.03609 0.00067 -0.01805 -0.00941 -0.02751 1.00858 D10 -3.12646 -0.00006 -0.01934 -0.02757 -0.04686 3.10986 D11 -2.93016 -0.00013 0.00352 0.11083 0.11435 -2.81581 D12 -0.94049 0.00092 0.00379 0.13002 0.13380 -0.80669 D13 1.23654 0.00066 0.00496 0.13227 0.13719 1.37373 D14 1.17599 0.00013 0.00235 0.10858 0.11096 1.28695 D15 -3.11753 0.00118 0.00263 0.12777 0.13041 -2.98712 D16 -0.94049 0.00092 0.00379 0.13002 0.13380 -0.80669 D17 -0.81367 -0.00093 0.00208 0.08940 0.09151 -0.72216 D18 1.17599 0.00013 0.00235 0.10858 0.11096 1.28695 D19 -2.93016 -0.00013 0.00352 0.11083 0.11435 -2.81581 D20 -3.12646 -0.00006 -0.01934 -0.02757 -0.04686 3.10986 D21 0.04896 -0.00022 -0.01769 -0.02652 -0.04417 0.00479 D22 1.03609 0.00067 -0.01805 -0.00941 -0.02751 1.00858 D23 -2.07168 0.00051 -0.01640 -0.00836 -0.02481 -2.09649 D24 -0.94684 -0.00053 -0.01757 -0.02540 -0.04296 -0.98980 D25 2.22857 -0.00068 -0.01592 -0.02435 -0.04026 2.18831 D26 3.10907 0.00013 -0.00045 0.00329 0.00284 3.11191 D27 -0.05161 0.00015 -0.00192 0.00140 -0.00052 -0.05213 D28 0.00272 -0.00002 0.00128 0.00438 0.00566 0.00838 D29 3.12522 0.00000 -0.00020 0.00249 0.00230 3.12752 Item Value Threshold Converged? Maximum Force 0.003382 0.000450 NO RMS Force 0.001142 0.000300 NO Maximum Displacement 0.229079 0.001800 NO RMS Displacement 0.075100 0.001200 NO Predicted change in Energy=-5.231454D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221224 -0.036798 0.170311 2 1 0 -0.303730 0.240737 1.204044 3 1 0 0.638473 -0.616283 -0.100958 4 6 0 -1.147521 0.303170 -0.700154 5 1 0 -1.994596 0.875796 -0.361555 6 6 0 -1.148237 0.015380 -2.185021 7 1 0 -2.067884 -0.498819 -2.451918 8 1 0 -1.180704 0.976173 -2.692250 9 6 0 0.058366 -0.761806 -2.734574 10 1 0 0.090833 -0.603850 -3.809495 11 1 0 0.978013 -0.338773 -2.338748 12 6 0 0.057651 -2.257681 -2.510949 13 1 0 0.904726 -2.767791 -2.937960 14 6 0 -0.868646 -2.965041 -1.900269 15 1 0 -0.786141 -4.032166 -1.817354 16 1 0 -1.728343 -2.516124 -1.444349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073516 0.000000 3 H 1.071666 1.823530 0.000000 4 C 1.315794 2.083711 2.096236 0.000000 5 H 2.064112 2.390278 3.037641 1.077073 0.000000 6 C 2.531731 3.499962 2.816850 1.512499 2.186702 7 H 3.240324 4.126166 3.586806 2.135165 2.502910 8 H 3.184489 4.060919 3.544025 2.102970 2.470756 9 C 3.007019 4.080309 2.700673 2.593685 3.539437 10 H 4.032094 5.099469 3.748774 3.467594 4.292628 11 H 2.797273 3.811833 2.280351 2.759525 3.771058 12 C 3.492742 4.491533 2.973146 3.359967 4.318599 13 H 4.288057 5.260019 3.570498 4.318599 5.321622 14 C 3.644319 4.498100 3.320480 3.492742 4.288057 15 H 4.498100 5.255403 4.079680 4.491533 5.260019 16 H 3.320480 4.079680 3.319023 2.973146 3.570498 6 7 8 9 10 6 C 0.000000 7 H 1.086916 0.000000 8 H 1.086950 1.737945 0.000000 9 C 1.536853 2.161017 2.134867 0.000000 10 H 2.134867 2.552275 2.315495 1.086950 0.000000 11 H 2.161017 3.052197 2.552275 1.086916 1.737945 12 C 2.593685 2.759525 3.467594 1.512499 2.102970 13 H 3.539437 3.771058 4.292628 2.186702 2.470756 14 C 3.007019 2.797273 4.032094 2.531731 3.184489 15 H 4.080309 3.811833 5.099469 3.499962 4.060919 16 H 2.700673 2.280351 3.748774 2.816850 3.544025 11 12 13 14 15 11 H 0.000000 12 C 2.135165 0.000000 13 H 2.502910 1.077073 0.000000 14 C 3.240324 1.315794 2.064112 0.000000 15 H 4.126166 2.083711 2.390278 1.073516 0.000000 16 H 3.586806 2.096236 3.037641 1.071666 1.823530 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540571 1.740129 -0.961836 2 1 0 -0.559384 2.567471 -1.645640 3 1 0 -1.316801 1.009957 -1.074911 4 6 0 0.406286 1.630115 -0.054824 5 1 0 1.165920 2.391766 -0.000682 6 6 0 0.540571 0.546134 0.991410 7 1 0 1.523503 0.088971 0.912457 8 1 0 0.512672 1.038049 1.960275 9 6 0 -0.540571 -0.546134 0.991410 10 1 0 -0.512672 -1.038049 1.960275 11 1 0 -1.523503 -0.088971 0.912457 12 6 0 -0.406286 -1.630115 -0.054824 13 1 0 -1.165920 -2.391766 -0.000682 14 6 0 0.540571 -1.740129 -0.961836 15 1 0 0.559384 -2.567471 -1.645640 16 1 0 1.316801 -1.009957 -1.074911 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4275113 2.4928715 2.1435710 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3043987343 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.687461804 A.U. after 11 cycles Convg = 0.3855D-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 -0.001298680 -0.000729047 0.000277391 2 1 0.000453788 -0.000098332 0.000021843 3 1 0.000362087 -0.000212435 0.000315124 4 6 0.000995503 -0.000141664 0.001067271 5 1 -0.000251594 -0.000363896 -0.000065001 6 6 -0.000798595 0.001381297 -0.000205313 7 1 0.000658731 0.000442833 -0.000147503 8 1 -0.000791876 0.000422827 -0.000767718 9 6 0.000798595 -0.000266861 -0.001370737 10 1 0.000791876 0.000582869 -0.000654551 11 1 -0.000658731 -0.000008544 -0.000466675 12 6 -0.000995503 -0.000959011 0.000489319 13 1 0.000251594 0.000182582 0.000321417 14 6 0.001298680 -0.000018511 0.000779816 15 1 -0.000453788 0.000012184 0.000099990 16 1 -0.000362087 -0.000226290 0.000305327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381297 RMS 0.000638085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001979244 RMS 0.000672165 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 2.44D-01 RLast= 3.90D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00141 0.00237 0.00729 0.01265 0.01370 Eigenvalues --- 0.02681 0.02683 0.02687 0.02735 0.03498 Eigenvalues --- 0.04056 0.05200 0.05214 0.09871 0.09986 Eigenvalues --- 0.12810 0.13208 0.14040 0.15768 0.15994 Eigenvalues --- 0.16000 0.16000 0.16054 0.21248 0.22002 Eigenvalues --- 0.22008 0.25752 0.28519 0.28566 0.33648 Eigenvalues --- 0.36908 0.37212 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37285 0.39053 Eigenvalues --- 0.53930 0.556581000.000001000.000001000.00000 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=-2.83284460D-04. Quartic linear search produced a step of -0.41683. Iteration 1 RMS(Cart)= 0.07331956 RMS(Int)= 0.00106340 Iteration 2 RMS(Cart)= 0.00193982 RMS(Int)= 0.00003211 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00003211 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02865 -0.00004 0.00041 -0.00053 -0.00012 2.02853 R2 2.02516 0.00033 0.00073 -0.00094 -0.00021 2.02495 R3 2.48649 0.00034 -0.00050 -0.00042 -0.00093 2.48556 R4 2.03537 -0.00002 0.00075 -0.00113 -0.00038 2.03499 R5 2.85821 0.00129 -0.00004 0.00479 0.00475 2.86296 R6 2.05397 -0.00073 -0.00052 0.00008 -0.00043 2.05354 R7 2.05404 0.00076 0.00270 -0.00237 0.00033 2.05437 R8 2.90423 0.00106 0.00220 0.00069 0.00289 2.90713 R9 2.05404 0.00076 0.00270 -0.00237 0.00033 2.05437 R10 2.05397 -0.00073 -0.00052 0.00008 -0.00043 2.05354 R11 2.85821 0.00129 -0.00004 0.00479 0.00475 2.86296 R12 2.03537 -0.00002 0.00075 -0.00113 -0.00038 2.03499 R13 2.48649 0.00034 -0.00050 -0.00042 -0.00093 2.48556 R14 2.02865 -0.00004 0.00041 -0.00053 -0.00012 2.02853 R15 2.02516 0.00033 0.00073 -0.00094 -0.00021 2.02495 A1 2.03219 -0.00057 -0.00881 0.01148 0.00267 2.03486 A2 2.11313 0.00033 0.00338 -0.00441 -0.00103 2.11209 A3 2.13767 0.00025 0.00546 -0.00702 -0.00156 2.13610 A4 2.07493 -0.00007 -0.00321 0.00388 0.00058 2.07551 A5 2.21509 0.00047 0.00702 -0.00551 0.00142 2.21651 A6 1.99261 -0.00038 -0.00377 0.00237 -0.00149 1.99112 A7 1.90867 -0.00007 -0.00213 -0.00188 -0.00406 1.90461 A8 1.86497 0.00140 0.00403 0.00210 0.00617 1.87115 A9 2.03409 -0.00158 0.00471 -0.00597 -0.00125 2.03285 A10 1.85283 -0.00053 -0.00640 0.00682 0.00043 1.85326 A11 1.91479 0.00042 -0.00254 -0.00300 -0.00557 1.90922 A12 1.87925 0.00046 0.00139 0.00346 0.00492 1.88417 A13 1.87925 0.00046 0.00139 0.00346 0.00492 1.88417 A14 1.91479 0.00042 -0.00254 -0.00300 -0.00557 1.90922 A15 2.03409 -0.00158 0.00471 -0.00597 -0.00125 2.03285 A16 1.85283 -0.00053 -0.00640 0.00682 0.00043 1.85326 A17 1.86497 0.00140 0.00403 0.00210 0.00617 1.87115 A18 1.90867 -0.00007 -0.00213 -0.00188 -0.00406 1.90461 A19 1.99261 -0.00038 -0.00377 0.00237 -0.00149 1.99112 A20 2.21509 0.00047 0.00702 -0.00551 0.00142 2.21651 A21 2.07493 -0.00007 -0.00321 0.00388 0.00058 2.07551 A22 2.11313 0.00033 0.00338 -0.00441 -0.00103 2.11209 A23 2.13767 0.00025 0.00546 -0.00702 -0.00156 2.13610 A24 2.03219 -0.00057 -0.00881 0.01148 0.00267 2.03486 D1 0.00838 -0.00042 -0.00236 -0.01310 -0.01546 -0.00709 D2 3.11191 0.00018 -0.00118 0.01237 0.01120 3.12311 D3 3.12752 -0.00035 -0.00096 -0.01020 -0.01117 3.11635 D4 -0.05213 0.00026 0.00022 0.01527 0.01550 -0.03663 D5 2.18831 -0.00085 0.01678 -0.06893 -0.05214 2.13617 D6 -2.09649 -0.00078 0.01034 -0.06078 -0.05042 -2.14691 D7 0.00479 -0.00014 0.01841 -0.05856 -0.04017 -0.03538 D8 -0.98980 -0.00027 0.01791 -0.04445 -0.02654 -1.01635 D9 1.00858 -0.00019 0.01147 -0.03630 -0.02482 0.98376 D10 3.10986 0.00044 0.01953 -0.03408 -0.01457 3.09529 D11 -2.81581 -0.00085 -0.04766 -0.00569 -0.05334 -2.86915 D12 -0.80669 -0.00101 -0.05577 0.00271 -0.05306 -0.85976 D13 1.37373 -0.00198 -0.05718 -0.00713 -0.06429 1.30944 D14 1.28695 0.00012 -0.04625 0.00416 -0.04211 1.24484 D15 -2.98712 -0.00004 -0.05436 0.01255 -0.04183 -3.02895 D16 -0.80669 -0.00101 -0.05577 0.00271 -0.05306 -0.85976 D17 -0.72216 0.00028 -0.03814 -0.00424 -0.04239 -0.76455 D18 1.28695 0.00012 -0.04625 0.00416 -0.04211 1.24484 D19 -2.81581 -0.00085 -0.04766 -0.00569 -0.05334 -2.86915 D20 3.10986 0.00044 0.01953 -0.03408 -0.01457 3.09529 D21 0.00479 -0.00014 0.01841 -0.05856 -0.04017 -0.03538 D22 1.00858 -0.00019 0.01147 -0.03630 -0.02482 0.98376 D23 -2.09649 -0.00078 0.01034 -0.06078 -0.05042 -2.14691 D24 -0.98980 -0.00027 0.01791 -0.04445 -0.02654 -1.01635 D25 2.18831 -0.00085 0.01678 -0.06893 -0.05214 2.13617 D26 3.11191 0.00018 -0.00118 0.01237 0.01120 3.12311 D27 -0.05213 0.00026 0.00022 0.01527 0.01550 -0.03663 D28 0.00838 -0.00042 -0.00236 -0.01310 -0.01546 -0.00709 D29 3.12752 -0.00035 -0.00096 -0.01020 -0.01117 3.11635 Item Value Threshold Converged? Maximum Force 0.001979 0.000450 NO RMS Force 0.000672 0.000300 NO Maximum Displacement 0.225738 0.001800 NO RMS Displacement 0.073627 0.001200 NO Predicted change in Energy=-2.862087D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.260308 -0.123033 0.157757 2 1 0 -0.350174 0.125622 1.198139 3 1 0 0.574239 -0.735739 -0.118572 4 6 0 -1.148648 0.294149 -0.717933 5 1 0 -1.978734 0.888267 -0.374955 6 6 0 -1.142953 0.044183 -2.212172 7 1 0 -2.067108 -0.453526 -2.493437 8 1 0 -1.160871 1.015157 -2.700773 9 6 0 0.053082 -0.745808 -2.770780 10 1 0 0.071000 -0.608808 -3.849090 11 1 0 0.977237 -0.314726 -2.395290 12 6 0 0.058777 -2.237912 -2.508371 13 1 0 0.888863 -2.759314 -2.954185 14 6 0 -0.829563 -2.924460 -1.823151 15 1 0 -0.739696 -3.988226 -1.710791 16 1 0 -1.664110 -2.459699 -1.337596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073452 0.000000 3 H 1.071557 1.824886 0.000000 4 C 1.315303 2.082617 2.094813 0.000000 5 H 2.063855 2.389238 3.036577 1.076872 0.000000 6 C 2.534480 3.502192 2.817833 1.515013 2.187778 7 H 3.225303 4.112299 3.563192 2.134244 2.509220 8 H 3.205883 4.080443 3.569875 2.109895 2.468690 9 C 3.010381 4.083420 2.702945 2.596121 3.540968 10 H 4.049762 5.117743 3.766447 3.479514 4.302588 11 H 2.843645 3.855990 2.350129 2.775543 3.777130 12 C 3.418006 4.414946 2.869384 3.327893 4.298361 13 H 4.237306 5.205753 3.497792 4.298361 5.308521 14 C 3.477937 4.319839 3.109140 3.418006 4.237306 15 H 4.319839 5.053449 3.852306 4.414946 5.205753 16 H 3.109140 3.852306 3.077055 2.869384 3.497792 6 7 8 9 10 6 C 0.000000 7 H 1.086686 0.000000 8 H 1.087126 1.738184 0.000000 9 C 1.538385 2.158137 2.139996 0.000000 10 H 2.139996 2.536418 2.339530 1.087126 0.000000 11 H 2.158137 3.049087 2.536418 1.086686 1.738184 12 C 2.596121 2.775543 3.479514 1.515013 2.109895 13 H 3.540968 3.777130 4.302588 2.187778 2.468690 14 C 3.010381 2.843645 4.049762 2.534480 3.205883 15 H 4.083420 3.855990 5.117743 3.502192 4.080443 16 H 2.702945 2.350129 3.766447 2.817833 3.569875 11 12 13 14 15 11 H 0.000000 12 C 2.134244 0.000000 13 H 2.509220 1.076872 0.000000 14 C 3.225303 1.315303 2.063855 0.000000 15 H 4.112299 2.082617 2.389238 1.073452 0.000000 16 H 3.563192 2.094813 3.036577 1.071557 1.824886 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523791 1.658208 -1.003236 2 1 0 -0.548201 2.466539 -1.709143 3 1 0 -1.256912 0.887265 -1.131360 4 6 0 0.378935 1.620224 -0.047378 5 1 0 1.104352 2.413608 0.015596 6 6 0 0.523791 0.563294 1.028345 7 1 0 1.518940 0.130588 0.970644 8 1 0 0.469484 1.071417 1.987878 9 6 0 -0.523791 -0.563294 1.028345 10 1 0 -0.469484 -1.071417 1.987878 11 1 0 -1.518940 -0.130588 0.970644 12 6 0 -0.378935 -1.620224 -0.047378 13 1 0 -1.104352 -2.413608 0.015596 14 6 0 0.523791 -1.658208 -1.003236 15 1 0 0.548201 -2.466539 -1.709143 16 1 0 1.256912 -0.887265 -1.131360 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2740914 2.6252302 2.1734129 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0135952123 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.687682502 A.U. after 10 cycles Convg = 0.8088D-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 -0.000035035 0.000505559 0.000226997 2 1 0.000481410 -0.000250196 0.000169507 3 1 0.000345356 -0.000012046 0.000496890 4 6 -0.000535411 -0.000819623 -0.000501953 5 1 0.000022848 0.000416542 -0.000131044 6 6 -0.000398009 0.000197808 0.000577809 7 1 0.000022899 0.000173430 -0.000077824 8 1 -0.000248418 0.000160876 -0.000497090 9 6 0.000398009 -0.000610699 0.000006108 10 1 0.000248418 0.000415035 -0.000317372 11 1 -0.000022899 0.000015563 -0.000189453 12 6 0.000535411 0.000746454 0.000605430 13 1 -0.000022848 -0.000015298 -0.000436401 14 6 0.000035035 -0.000382534 -0.000400980 15 1 -0.000481410 -0.000076414 0.000292390 16 1 -0.000345356 -0.000464457 0.000176987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000819623 RMS 0.000370928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001052346 RMS 0.000338716 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Trust test= 7.71D-01 RLast= 2.03D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00132 0.00237 0.00812 0.01265 0.01725 Eigenvalues --- 0.02681 0.02682 0.02686 0.02735 0.03516 Eigenvalues --- 0.04290 0.05208 0.05337 0.09857 0.09952 Eigenvalues --- 0.13195 0.13700 0.14795 0.15756 0.15999 Eigenvalues --- 0.16000 0.16000 0.16053 0.21560 0.22000 Eigenvalues --- 0.22006 0.24111 0.28519 0.28651 0.34277 Eigenvalues --- 0.36909 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37329 0.38848 Eigenvalues --- 0.53930 0.560241000.000001000.000001000.00000 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=-4.14283234D-05. Quartic linear search produced a step of -0.19943. Iteration 1 RMS(Cart)= 0.01590719 RMS(Int)= 0.00005623 Iteration 2 RMS(Cart)= 0.00008055 RMS(Int)= 0.00000292 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02853 0.00007 0.00002 0.00017 0.00019 2.02872 R2 2.02495 0.00015 0.00004 0.00053 0.00057 2.02552 R3 2.48556 0.00105 0.00018 0.00169 0.00188 2.48744 R4 2.03499 0.00017 0.00008 0.00042 0.00050 2.03549 R5 2.86296 0.00023 -0.00095 0.00109 0.00014 2.86310 R6 2.05354 -0.00008 0.00009 -0.00038 -0.00030 2.05324 R7 2.05437 0.00037 -0.00007 0.00124 0.00118 2.05555 R8 2.90713 0.00055 -0.00058 0.00184 0.00126 2.90839 R9 2.05437 0.00037 -0.00007 0.00124 0.00118 2.05555 R10 2.05354 -0.00008 0.00009 -0.00038 -0.00030 2.05324 R11 2.86296 0.00023 -0.00095 0.00109 0.00014 2.86310 R12 2.03499 0.00017 0.00008 0.00042 0.00050 2.03549 R13 2.48556 0.00105 0.00018 0.00169 0.00188 2.48744 R14 2.02853 0.00007 0.00002 0.00017 0.00019 2.02872 R15 2.02495 0.00015 0.00004 0.00053 0.00057 2.02552 A1 2.03486 -0.00077 -0.00053 -0.00452 -0.00505 2.02981 A2 2.11209 0.00037 0.00021 0.00237 0.00257 2.11467 A3 2.13610 0.00040 0.00031 0.00221 0.00252 2.13862 A4 2.07551 -0.00021 -0.00011 -0.00050 -0.00062 2.07488 A5 2.21651 0.00070 -0.00028 0.00290 0.00261 2.21912 A6 1.99112 -0.00050 0.00030 -0.00247 -0.00218 1.98894 A7 1.90461 0.00013 0.00081 -0.00006 0.00076 1.90537 A8 1.87115 -0.00003 -0.00123 0.00328 0.00205 1.87320 A9 2.03285 0.00016 0.00025 -0.00009 0.00016 2.03301 A10 1.85326 -0.00014 -0.00009 -0.00315 -0.00324 1.85002 A11 1.90922 -0.00009 0.00111 -0.00168 -0.00057 1.90865 A12 1.88417 -0.00006 -0.00098 0.00150 0.00051 1.88468 A13 1.88417 -0.00006 -0.00098 0.00150 0.00051 1.88468 A14 1.90922 -0.00009 0.00111 -0.00168 -0.00057 1.90865 A15 2.03285 0.00016 0.00025 -0.00009 0.00016 2.03301 A16 1.85326 -0.00014 -0.00009 -0.00315 -0.00324 1.85002 A17 1.87115 -0.00003 -0.00123 0.00328 0.00205 1.87320 A18 1.90461 0.00013 0.00081 -0.00006 0.00076 1.90537 A19 1.99112 -0.00050 0.00030 -0.00247 -0.00218 1.98894 A20 2.21651 0.00070 -0.00028 0.00290 0.00261 2.21912 A21 2.07551 -0.00021 -0.00011 -0.00050 -0.00062 2.07488 A22 2.11209 0.00037 0.00021 0.00237 0.00257 2.11467 A23 2.13610 0.00040 0.00031 0.00221 0.00252 2.13862 A24 2.03486 -0.00077 -0.00053 -0.00452 -0.00505 2.02981 D1 -0.00709 0.00015 0.00308 0.00263 0.00571 -0.00137 D2 3.12311 -0.00021 -0.00223 -0.00560 -0.00784 3.11527 D3 3.11635 0.00027 0.00223 0.00663 0.00886 3.12522 D4 -0.03663 -0.00009 -0.00309 -0.00160 -0.00469 -0.04132 D5 2.13617 0.00033 0.01040 -0.01030 0.00010 2.13627 D6 -2.14691 0.00021 0.01005 -0.01230 -0.00225 -2.14915 D7 -0.03538 0.00022 0.00801 -0.00791 0.00010 -0.03528 D8 -1.01635 -0.00001 0.00529 -0.01817 -0.01288 -1.02923 D9 0.98376 -0.00013 0.00495 -0.02018 -0.01523 0.96854 D10 3.09529 -0.00012 0.00291 -0.01578 -0.01287 3.08241 D11 -2.86915 0.00034 0.01064 0.00888 0.01952 -2.84963 D12 -0.85976 0.00010 0.01058 0.00508 0.01566 -0.84409 D13 1.30944 0.00032 0.01282 0.00352 0.01634 1.32578 D14 1.24484 0.00012 0.00840 0.01044 0.01884 1.26369 D15 -3.02895 -0.00012 0.00834 0.00664 0.01499 -3.01396 D16 -0.85976 0.00010 0.01058 0.00508 0.01566 -0.84409 D17 -0.76455 0.00036 0.00845 0.01424 0.02270 -0.74185 D18 1.24484 0.00012 0.00840 0.01044 0.01884 1.26369 D19 -2.86915 0.00034 0.01064 0.00888 0.01952 -2.84963 D20 3.09529 -0.00012 0.00291 -0.01578 -0.01287 3.08241 D21 -0.03538 0.00022 0.00801 -0.00791 0.00010 -0.03528 D22 0.98376 -0.00013 0.00495 -0.02018 -0.01523 0.96854 D23 -2.14691 0.00021 0.01005 -0.01230 -0.00225 -2.14915 D24 -1.01635 -0.00001 0.00529 -0.01817 -0.01288 -1.02923 D25 2.13617 0.00033 0.01040 -0.01030 0.00010 2.13627 D26 3.12311 -0.00021 -0.00223 -0.00560 -0.00784 3.11527 D27 -0.03663 -0.00009 -0.00309 -0.00160 -0.00469 -0.04132 D28 -0.00709 0.00015 0.00308 0.00263 0.00571 -0.00137 D29 3.11635 0.00027 0.00223 0.00663 0.00886 3.12522 Item Value Threshold Converged? Maximum Force 0.001052 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.053655 0.001800 NO RMS Displacement 0.015901 0.001200 NO Predicted change in Energy=-3.918008D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256730 -0.106830 0.164560 2 1 0 -0.341770 0.154015 1.202464 3 1 0 0.580146 -0.720390 -0.103883 4 6 0 -1.148298 0.298543 -0.714882 5 1 0 -1.974997 0.901138 -0.377729 6 6 0 -1.144667 0.038973 -2.207565 7 1 0 -2.066358 -0.465502 -2.484218 8 1 0 -1.171430 1.006143 -2.704623 9 6 0 0.054796 -0.748415 -2.764333 10 1 0 0.081560 -0.602174 -3.841875 11 1 0 0.976487 -0.319426 -2.380926 12 6 0 0.058428 -2.242253 -2.511497 13 1 0 0.885126 -2.760990 -2.967244 14 6 0 -0.833141 -2.936275 -1.836160 15 1 0 -0.748101 -4.001768 -1.736119 16 1 0 -1.670017 -2.478664 -1.347171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073553 0.000000 3 H 1.071858 1.822376 0.000000 4 C 1.316298 2.085088 2.097395 0.000000 5 H 2.064586 2.392202 3.038601 1.077136 0.000000 6 C 2.537059 3.505164 2.824374 1.515088 2.186567 7 H 3.227913 4.116992 3.568605 2.134748 2.512638 8 H 3.210544 4.084089 3.579494 2.111942 2.463977 9 C 3.014480 4.087434 2.711968 2.596884 3.540757 10 H 4.051089 5.118240 3.772949 3.478782 4.299962 11 H 2.836463 3.847419 2.345801 2.769892 3.770123 12 C 3.438115 4.437990 2.895662 3.337612 4.309140 13 H 4.261055 5.233448 3.529290 4.309140 5.319499 14 C 3.512959 4.361716 3.147746 3.438115 4.261055 15 H 4.361716 5.105967 3.898188 4.437990 5.233448 16 H 3.147746 3.898188 3.114566 2.895662 3.529290 6 7 8 9 10 6 C 0.000000 7 H 1.086529 0.000000 8 H 1.087750 1.736437 0.000000 9 C 1.539052 2.158193 2.141417 0.000000 10 H 2.141417 2.544692 2.334525 1.087750 0.000000 11 H 2.158193 3.048100 2.544692 1.086529 1.736437 12 C 2.596884 2.769892 3.478782 1.515088 2.111942 13 H 3.540757 3.770123 4.299962 2.186567 2.463977 14 C 3.014480 2.836463 4.051089 2.537059 3.210544 15 H 4.087434 3.847419 5.118240 3.505164 4.084089 16 H 2.711968 2.345801 3.772949 2.824374 3.579494 11 12 13 14 15 11 H 0.000000 12 C 2.134748 0.000000 13 H 2.512638 1.077136 0.000000 14 C 3.227913 1.316298 2.064586 0.000000 15 H 4.116992 2.085088 2.392202 1.073553 0.000000 16 H 3.568605 2.097395 3.038601 1.071858 1.822376 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.526727 1.675643 -0.998800 2 1 0 -0.555643 2.491784 -1.695647 3 1 0 -1.264083 0.909519 -1.133856 4 6 0 0.380770 1.624786 -0.046697 5 1 0 1.103769 2.419909 0.025927 6 6 0 0.526727 0.561007 1.022211 7 1 0 1.519052 0.123326 0.956838 8 1 0 0.483210 1.062549 1.986453 9 6 0 -0.526727 -0.561007 1.022211 10 1 0 -0.483210 -1.062549 1.986453 11 1 0 -1.519052 -0.123326 0.956838 12 6 0 -0.380770 -1.624786 -0.046697 13 1 0 -1.103769 -2.419909 0.025927 14 6 0 0.526727 -1.675643 -0.998800 15 1 0 0.555643 -2.491784 -1.695647 16 1 0 1.264083 -0.909519 -1.133856 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2956201 2.5942364 2.1607247 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6936453309 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.687711509 A.U. after 9 cycles Convg = 0.9726D-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 -0.000385265 0.000328666 -0.000559811 2 1 -0.000037922 -0.000114489 0.000016614 3 1 0.000043234 -0.000100636 0.000025560 4 6 0.000553845 0.000080273 0.000171481 5 1 -0.000077404 -0.000132297 0.000061269 6 6 -0.000324582 -0.000105235 0.000076262 7 1 -0.000073941 -0.000000554 0.000034914 8 1 0.000054362 -0.000045286 0.000110383 9 6 0.000324582 -0.000036822 0.000124637 10 1 -0.000054362 -0.000088975 0.000079491 11 1 0.000073941 -0.000032732 0.000012160 12 6 -0.000553845 -0.000188432 -0.000018521 13 1 0.000077404 -0.000013666 0.000145154 14 6 0.000385265 0.000418239 -0.000496473 15 1 0.000037922 0.000022500 0.000113479 16 1 -0.000043234 0.000009447 0.000103401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559811 RMS 0.000215375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000638164 RMS 0.000157044 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 Trust test= 7.40D-01 RLast= 6.81D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00155 0.00237 0.00812 0.01266 0.01928 Eigenvalues --- 0.02681 0.02682 0.02694 0.02866 0.03509 Eigenvalues --- 0.04357 0.05205 0.05438 0.09862 0.10016 Eigenvalues --- 0.13199 0.13554 0.14592 0.15789 0.15997 Eigenvalues --- 0.16000 0.16000 0.16065 0.21634 0.21999 Eigenvalues --- 0.22001 0.22986 0.28519 0.28528 0.35072 Eigenvalues --- 0.36905 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37380 0.39161 Eigenvalues --- 0.53930 0.604591000.000001000.000001000.00000 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=-8.42421743D-06. Quartic linear search produced a step of -0.17799. Iteration 1 RMS(Cart)= 0.00908512 RMS(Int)= 0.00004625 Iteration 2 RMS(Cart)= 0.00005438 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02872 -0.00001 -0.00003 0.00000 -0.00004 2.02868 R2 2.02552 0.00008 -0.00010 0.00028 0.00018 2.02570 R3 2.48744 -0.00064 -0.00033 -0.00064 -0.00098 2.48647 R4 2.03549 0.00000 -0.00009 0.00007 -0.00002 2.03547 R5 2.86310 -0.00027 -0.00003 -0.00036 -0.00038 2.86272 R6 2.05324 0.00005 0.00005 -0.00009 -0.00003 2.05321 R7 2.05555 -0.00009 -0.00021 0.00008 -0.00013 2.05542 R8 2.90839 0.00012 -0.00022 0.00097 0.00075 2.90913 R9 2.05555 -0.00009 -0.00021 0.00008 -0.00013 2.05542 R10 2.05324 0.00005 0.00005 -0.00009 -0.00003 2.05321 R11 2.86310 -0.00027 -0.00003 -0.00036 -0.00038 2.86272 R12 2.03549 0.00000 -0.00009 0.00007 -0.00002 2.03547 R13 2.48744 -0.00064 -0.00033 -0.00064 -0.00098 2.48647 R14 2.02872 -0.00001 -0.00003 0.00000 -0.00004 2.02868 R15 2.02552 0.00008 -0.00010 0.00028 0.00018 2.02570 A1 2.02981 -0.00005 0.00090 -0.00140 -0.00050 2.02931 A2 2.11467 0.00001 -0.00046 0.00053 0.00007 2.11474 A3 2.13862 0.00003 -0.00045 0.00082 0.00037 2.13899 A4 2.07488 0.00008 0.00011 -0.00005 0.00006 2.07495 A5 2.21912 -0.00023 -0.00046 -0.00009 -0.00056 2.21857 A6 1.98894 0.00015 0.00039 0.00017 0.00056 1.98950 A7 1.90537 0.00008 -0.00014 0.00009 -0.00005 1.90533 A8 1.87320 0.00006 -0.00036 0.00052 0.00015 1.87335 A9 2.03301 -0.00035 -0.00003 -0.00134 -0.00137 2.03164 A10 1.85002 -0.00002 0.00058 -0.00035 0.00022 1.85024 A11 1.90865 0.00014 0.00010 0.00084 0.00094 1.90959 A12 1.88468 0.00012 -0.00009 0.00031 0.00022 1.88490 A13 1.88468 0.00012 -0.00009 0.00031 0.00022 1.88490 A14 1.90865 0.00014 0.00010 0.00084 0.00094 1.90959 A15 2.03301 -0.00035 -0.00003 -0.00134 -0.00137 2.03164 A16 1.85002 -0.00002 0.00058 -0.00035 0.00022 1.85024 A17 1.87320 0.00006 -0.00036 0.00052 0.00015 1.87335 A18 1.90537 0.00008 -0.00014 0.00009 -0.00005 1.90533 A19 1.98894 0.00015 0.00039 0.00017 0.00056 1.98950 A20 2.21912 -0.00023 -0.00046 -0.00009 -0.00056 2.21857 A21 2.07488 0.00008 0.00011 -0.00005 0.00006 2.07495 A22 2.11467 0.00001 -0.00046 0.00053 0.00007 2.11474 A23 2.13862 0.00003 -0.00045 0.00082 0.00037 2.13899 A24 2.02981 -0.00005 0.00090 -0.00140 -0.00050 2.02931 D1 -0.00137 0.00005 -0.00102 0.00180 0.00078 -0.00059 D2 3.11527 0.00016 0.00140 0.00305 0.00445 3.11972 D3 3.12522 -0.00011 -0.00158 -0.00182 -0.00340 3.12182 D4 -0.04132 0.00000 0.00083 -0.00057 0.00027 -0.04106 D5 2.13627 -0.00005 -0.00002 0.01165 0.01163 2.14790 D6 -2.14915 0.00000 0.00040 0.01155 0.01195 -2.13720 D7 -0.03528 -0.00004 -0.00002 0.01146 0.01145 -0.02383 D8 -1.02923 0.00006 0.00229 0.01285 0.01514 -1.01408 D9 0.96854 0.00010 0.00271 0.01275 0.01546 0.98400 D10 3.08241 0.00007 0.00229 0.01266 0.01495 3.09737 D11 -2.84963 -0.00006 -0.00347 -0.00142 -0.00489 -2.85452 D12 -0.84409 0.00005 -0.00279 -0.00123 -0.00402 -0.84811 D13 1.32578 0.00001 -0.00291 -0.00143 -0.00433 1.32144 D14 1.26369 -0.00001 -0.00335 -0.00122 -0.00457 1.25911 D15 -3.01396 0.00010 -0.00267 -0.00103 -0.00370 -3.01766 D16 -0.84409 0.00005 -0.00279 -0.00123 -0.00402 -0.84811 D17 -0.74185 -0.00012 -0.00404 -0.00140 -0.00544 -0.74730 D18 1.26369 -0.00001 -0.00335 -0.00122 -0.00457 1.25911 D19 -2.84963 -0.00006 -0.00347 -0.00142 -0.00489 -2.85452 D20 3.08241 0.00007 0.00229 0.01266 0.01495 3.09737 D21 -0.03528 -0.00004 -0.00002 0.01146 0.01145 -0.02383 D22 0.96854 0.00010 0.00271 0.01275 0.01546 0.98400 D23 -2.14915 0.00000 0.00040 0.01155 0.01195 -2.13720 D24 -1.02923 0.00006 0.00229 0.01285 0.01514 -1.01408 D25 2.13627 -0.00005 -0.00002 0.01165 0.01163 2.14790 D26 3.11527 0.00016 0.00140 0.00305 0.00445 3.11972 D27 -0.04132 0.00000 0.00083 -0.00057 0.00027 -0.04106 D28 -0.00137 0.00005 -0.00102 0.00180 0.00078 -0.00059 D29 3.12522 -0.00011 -0.00158 -0.00182 -0.00340 3.12182 Item Value Threshold Converged? Maximum Force 0.000638 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.031266 0.001800 NO RMS Displacement 0.009081 0.001200 NO Predicted change in Energy=-5.529056D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250557 -0.103470 0.161642 2 1 0 -0.337735 0.150329 1.201094 3 1 0 0.592176 -0.707617 -0.110181 4 6 0 -1.148060 0.294937 -0.714167 5 1 0 -1.981842 0.885301 -0.372884 6 6 0 -1.144807 0.038930 -2.207260 7 1 0 -2.067112 -0.463781 -2.485008 8 1 0 -1.170105 1.007177 -2.702143 9 6 0 0.054936 -0.748689 -2.764190 10 1 0 0.080234 -0.604857 -3.842023 11 1 0 0.977241 -0.319254 -2.382812 12 6 0 0.058189 -2.241725 -2.507859 13 1 0 0.891972 -2.760279 -2.950698 14 6 0 -0.839314 -2.934644 -1.840300 15 1 0 -0.752136 -3.999248 -1.733100 16 1 0 -1.682046 -2.476984 -1.361312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073533 0.000000 3 H 1.071952 1.822155 0.000000 4 C 1.315782 2.084650 2.097221 0.000000 5 H 2.064155 2.391795 3.038416 1.077125 0.000000 6 C 2.536071 3.504376 2.823505 1.514885 2.186758 7 H 3.230241 4.117673 3.573663 2.134523 2.507661 8 H 3.206301 4.081946 3.572732 2.111828 2.469660 9 C 3.011665 4.084838 2.708150 2.595948 3.540725 10 H 4.048475 5.116447 3.768194 3.478766 4.302053 11 H 2.833426 3.846304 2.337510 2.771013 3.774512 12 C 3.434195 4.431141 2.896116 3.332720 4.300947 13 H 4.248608 5.217393 3.517362 4.300947 5.309820 14 C 3.517095 4.361046 3.162613 3.434195 4.248608 15 H 4.361046 5.099041 3.908436 4.431141 5.217393 16 H 3.162613 3.908436 3.141349 2.896116 3.517362 6 7 8 9 10 6 C 0.000000 7 H 1.086512 0.000000 8 H 1.087682 1.736515 0.000000 9 C 1.539447 2.159213 2.141877 0.000000 10 H 2.141877 2.544108 2.336948 1.087682 0.000000 11 H 2.159213 3.049494 2.544108 1.086512 1.736515 12 C 2.595948 2.771013 3.478766 1.514885 2.111828 13 H 3.540725 3.774512 4.302053 2.186758 2.469660 14 C 3.011665 2.833426 4.048475 2.536071 3.206301 15 H 4.084838 3.846304 5.116447 3.504376 4.081946 16 H 2.708150 2.337510 3.768194 2.823505 3.572732 11 12 13 14 15 11 H 0.000000 12 C 2.134523 0.000000 13 H 2.507661 1.077125 0.000000 14 C 3.230241 1.315782 2.064155 0.000000 15 H 4.117673 2.084650 2.391795 1.073533 0.000000 16 H 3.573663 2.097221 3.038416 1.071952 1.822155 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528385 1.677289 -0.994779 2 1 0 -0.552279 2.488984 -1.696957 3 1 0 -1.274426 0.918073 -1.121641 4 6 0 0.385339 1.621194 -0.049663 5 1 0 1.118574 2.407767 0.012527 6 6 0 0.528385 0.559717 1.021636 7 1 0 1.520002 0.120198 0.958177 8 1 0 0.484502 1.063292 1.984724 9 6 0 -0.528385 -0.559717 1.021636 10 1 0 -0.484502 -1.063292 1.984724 11 1 0 -1.520002 -0.120198 0.958177 12 6 0 -0.385339 -1.621194 -0.049663 13 1 0 -1.118574 -2.407767 0.012527 14 6 0 0.528385 -1.677289 -0.994779 15 1 0 0.552279 -2.488984 -1.696957 16 1 0 1.274426 -0.918073 -1.121641 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2947951 2.5943310 2.1659294 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7529865048 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.687715657 A.U. after 9 cycles Convg = 0.8180D-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 -0.000064903 -0.000116114 -0.000012996 2 1 0.000057195 0.000039249 0.000011670 3 1 0.000016149 0.000017392 0.000031188 4 6 -0.000032155 0.000002879 -0.000089027 5 1 -0.000006072 0.000016955 0.000011007 6 6 0.000065040 0.000006945 -0.000006345 7 1 0.000021020 -0.000019922 0.000005131 8 1 0.000020055 -0.000008302 0.000006296 9 6 -0.000065040 0.000003667 -0.000008663 10 1 -0.000020055 -0.000003168 0.000009926 11 1 -0.000021020 0.000001804 0.000020493 12 6 0.000032155 0.000082975 -0.000032390 13 1 0.000006072 -0.000016029 -0.000012316 14 6 0.000064903 0.000050957 0.000105142 15 1 -0.000057195 -0.000024086 -0.000033114 16 1 -0.000016149 -0.000035202 -0.000006002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116114 RMS 0.000040546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000106237 RMS 0.000027089 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 Trust test= 7.50D-01 RLast= 4.96D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00168 0.00237 0.00911 0.01266 0.01940 Eigenvalues --- 0.02681 0.02682 0.02724 0.03166 0.03516 Eigenvalues --- 0.04423 0.05206 0.05429 0.09851 0.10035 Eigenvalues --- 0.13192 0.13252 0.14279 0.15786 0.15998 Eigenvalues --- 0.16000 0.16000 0.16063 0.21644 0.21998 Eigenvalues --- 0.22001 0.22704 0.28519 0.28614 0.34590 Eigenvalues --- 0.36898 0.37215 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37381 0.38264 Eigenvalues --- 0.53930 0.602921000.000001000.000001000.00000 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=-4.35308643D-07. Quartic linear search produced a step of -0.20376. Iteration 1 RMS(Cart)= 0.00254513 RMS(Int)= 0.00000340 Iteration 2 RMS(Cart)= 0.00000429 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02868 0.00002 0.00001 0.00003 0.00004 2.02872 R2 2.02570 -0.00001 -0.00004 0.00002 -0.00001 2.02568 R3 2.48647 0.00004 0.00020 -0.00016 0.00004 2.48651 R4 2.03547 0.00002 0.00000 0.00005 0.00005 2.03552 R5 2.86272 -0.00005 0.00008 -0.00026 -0.00018 2.86253 R6 2.05321 -0.00001 0.00001 0.00002 0.00003 2.05324 R7 2.05542 -0.00001 0.00003 -0.00006 -0.00004 2.05538 R8 2.90913 -0.00011 -0.00015 -0.00011 -0.00026 2.90888 R9 2.05542 -0.00001 0.00003 -0.00006 -0.00004 2.05538 R10 2.05321 -0.00001 0.00001 0.00002 0.00003 2.05324 R11 2.86272 -0.00005 0.00008 -0.00026 -0.00018 2.86253 R12 2.03547 0.00002 0.00000 0.00005 0.00005 2.03552 R13 2.48647 0.00004 0.00020 -0.00016 0.00004 2.48651 R14 2.02868 0.00002 0.00001 0.00003 0.00004 2.02872 R15 2.02570 -0.00001 -0.00004 0.00002 -0.00001 2.02568 A1 2.02931 -0.00004 0.00010 -0.00032 -0.00022 2.02909 A2 2.11474 0.00002 -0.00001 0.00012 0.00011 2.11485 A3 2.13899 0.00003 -0.00008 0.00021 0.00013 2.13913 A4 2.07495 0.00000 -0.00001 0.00000 -0.00002 2.07493 A5 2.21857 -0.00002 0.00011 -0.00010 0.00002 2.21858 A6 1.98950 0.00002 -0.00011 0.00011 0.00000 1.98950 A7 1.90533 -0.00001 0.00001 0.00004 0.00005 1.90538 A8 1.87335 0.00001 -0.00003 -0.00010 -0.00013 1.87322 A9 2.03164 0.00001 0.00028 -0.00013 0.00015 2.03179 A10 1.85024 0.00002 -0.00005 0.00024 0.00019 1.85044 A11 1.90959 0.00000 -0.00019 0.00005 -0.00014 1.90945 A12 1.88490 -0.00002 -0.00004 -0.00007 -0.00012 1.88478 A13 1.88490 -0.00002 -0.00004 -0.00007 -0.00012 1.88478 A14 1.90959 0.00000 -0.00019 0.00005 -0.00014 1.90945 A15 2.03164 0.00001 0.00028 -0.00013 0.00015 2.03179 A16 1.85024 0.00002 -0.00005 0.00024 0.00019 1.85044 A17 1.87335 0.00001 -0.00003 -0.00010 -0.00013 1.87322 A18 1.90533 -0.00001 0.00001 0.00004 0.00005 1.90538 A19 1.98950 0.00002 -0.00011 0.00011 0.00000 1.98950 A20 2.21857 -0.00002 0.00011 -0.00010 0.00002 2.21858 A21 2.07495 0.00000 -0.00001 0.00000 -0.00002 2.07493 A22 2.11474 0.00002 -0.00001 0.00012 0.00011 2.11485 A23 2.13899 0.00003 -0.00008 0.00021 0.00013 2.13913 A24 2.02931 -0.00004 0.00010 -0.00032 -0.00022 2.02909 D1 -0.00059 -0.00005 -0.00016 -0.00106 -0.00122 -0.00182 D2 3.11972 -0.00006 -0.00091 -0.00035 -0.00125 3.11847 D3 3.12182 0.00002 0.00069 -0.00017 0.00052 3.12234 D4 -0.04106 0.00001 -0.00005 0.00055 0.00049 -0.04057 D5 2.14790 -0.00002 -0.00237 -0.00139 -0.00376 2.14415 D6 -2.13720 0.00000 -0.00244 -0.00114 -0.00357 -2.14077 D7 -0.02383 -0.00002 -0.00233 -0.00140 -0.00373 -0.02756 D8 -1.01408 -0.00003 -0.00309 -0.00070 -0.00379 -1.01787 D9 0.98400 -0.00001 -0.00315 -0.00045 -0.00360 0.98040 D10 3.09737 -0.00002 -0.00305 -0.00071 -0.00376 3.09361 D11 -2.85452 -0.00002 0.00100 -0.00020 0.00080 -2.85372 D12 -0.84811 -0.00001 0.00082 0.00007 0.00089 -0.84722 D13 1.32144 -0.00002 0.00088 0.00008 0.00096 1.32241 D14 1.25911 -0.00001 0.00093 -0.00020 0.00073 1.25984 D15 -3.01766 0.00000 0.00075 0.00007 0.00082 -3.01684 D16 -0.84811 -0.00001 0.00082 0.00007 0.00089 -0.84722 D17 -0.74730 -0.00001 0.00111 -0.00047 0.00064 -0.74666 D18 1.25911 -0.00001 0.00093 -0.00020 0.00073 1.25984 D19 -2.85452 -0.00002 0.00100 -0.00020 0.00080 -2.85372 D20 3.09737 -0.00002 -0.00305 -0.00071 -0.00376 3.09361 D21 -0.02383 -0.00002 -0.00233 -0.00140 -0.00373 -0.02756 D22 0.98400 -0.00001 -0.00315 -0.00045 -0.00360 0.98040 D23 -2.13720 0.00000 -0.00244 -0.00114 -0.00357 -2.14077 D24 -1.01408 -0.00003 -0.00309 -0.00070 -0.00379 -1.01787 D25 2.14790 -0.00002 -0.00237 -0.00139 -0.00376 2.14415 D26 3.11972 -0.00006 -0.00091 -0.00035 -0.00125 3.11847 D27 -0.04106 0.00001 -0.00005 0.00055 0.00049 -0.04057 D28 -0.00059 -0.00005 -0.00016 -0.00106 -0.00122 -0.00182 D29 3.12182 0.00002 0.00069 -0.00017 0.00052 3.12234 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.008606 0.001800 NO RMS Displacement 0.002546 0.001200 NO Predicted change in Energy=-5.054215D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252496 -0.105362 0.161843 2 1 0 -0.338762 0.150098 1.200985 3 1 0 0.588658 -0.712075 -0.109126 4 6 0 -1.148133 0.295656 -0.714718 5 1 0 -1.980149 0.888995 -0.374198 6 6 0 -1.144833 0.038997 -2.207600 7 1 0 -2.066961 -0.464175 -2.485154 8 1 0 -1.170300 1.007065 -2.702781 9 6 0 0.054962 -0.748390 -2.764367 10 1 0 0.080429 -0.604219 -3.842130 11 1 0 0.977091 -0.318986 -2.382490 12 6 0 0.058263 -2.241446 -2.508720 13 1 0 0.890278 -2.760271 -2.954618 14 6 0 -0.837375 -2.934202 -1.838450 15 1 0 -0.751108 -3.999068 -1.732919 16 1 0 -1.678528 -2.476493 -1.356758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073554 0.000000 3 H 1.071944 1.822043 0.000000 4 C 1.315804 2.084751 2.097309 0.000000 5 H 2.064187 2.391928 3.038495 1.077151 0.000000 6 C 2.536013 3.504360 2.823595 1.514787 2.186690 7 H 3.229183 4.117235 3.572013 2.134486 2.508932 8 H 3.207168 4.082307 3.574411 2.111631 2.468217 9 C 3.011763 4.084888 2.708588 2.595868 3.540567 10 H 4.048641 5.116417 3.768985 3.478483 4.301421 11 H 2.833928 3.846141 2.339568 2.770528 3.773290 12 C 3.433850 4.431593 2.894536 3.333274 4.302437 13 H 4.250506 5.220137 3.518935 4.302437 5.311785 14 C 3.513629 4.358863 3.156260 3.433850 4.250506 15 H 4.358863 5.098373 3.903332 4.431593 5.220137 16 H 3.156260 3.903332 3.132074 2.894536 3.518935 6 7 8 9 10 6 C 0.000000 7 H 1.086526 0.000000 8 H 1.087662 1.736638 0.000000 9 C 1.539311 2.159004 2.141654 0.000000 10 H 2.141654 2.544068 2.336381 1.087662 0.000000 11 H 2.159004 3.049241 2.544068 1.086526 1.736638 12 C 2.595868 2.770528 3.478483 1.514787 2.111631 13 H 3.540567 3.773290 4.301421 2.186690 2.468217 14 C 3.011763 2.833928 4.048641 2.536013 3.207168 15 H 4.084888 3.846141 5.116417 3.504360 4.082307 16 H 2.708588 2.339568 3.768985 2.823595 3.574411 11 12 13 14 15 11 H 0.000000 12 C 2.134486 0.000000 13 H 2.508932 1.077151 0.000000 14 C 3.229183 1.315804 2.064187 0.000000 15 H 4.117235 2.084751 2.391928 1.073554 0.000000 16 H 3.572013 2.097309 3.038495 1.071944 1.822043 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.527889 1.675628 -0.996018 2 1 0 -0.553632 2.488341 -1.696984 3 1 0 -1.271411 0.914322 -1.125059 4 6 0 0.383807 1.621842 -0.048782 5 1 0 1.114258 2.410849 0.015749 6 6 0 0.527889 0.560092 1.021969 7 1 0 1.519792 0.121245 0.958085 8 1 0 0.483730 1.063332 1.985197 9 6 0 -0.527889 -0.560092 1.021969 10 1 0 -0.483730 -1.063332 1.985197 11 1 0 -1.519792 -0.121245 0.958085 12 6 0 -0.383807 -1.621842 -0.048782 13 1 0 -1.114258 -2.410849 0.015749 14 6 0 0.527889 -1.675628 -0.996018 15 1 0 0.553632 -2.488341 -1.696984 16 1 0 1.271411 -0.914322 -1.125059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944992 2.5963425 2.1656577 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7664098892 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.687716157 A.U. after 9 cycles Convg = 0.2391D-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 0.000020434 0.000019848 -0.000004414 2 1 -0.000002025 -0.000011092 0.000008031 3 1 -0.000002180 -0.000008171 0.000005626 4 6 -0.000028345 -0.000000369 -0.000009623 5 1 0.000007295 0.000001814 0.000008131 6 6 -0.000001358 0.000003764 -0.000008278 7 1 0.000008395 -0.000002455 -0.000001254 8 1 0.000002102 -0.000004282 0.000001115 9 6 0.000001358 0.000006550 -0.000006308 10 1 -0.000002102 0.000000376 0.000004409 11 1 -0.000008395 0.000002001 0.000001897 12 6 0.000028345 0.000009196 -0.000002860 13 1 -0.000007295 -0.000008270 0.000001000 14 6 -0.000020434 -0.000002454 -0.000020184 15 1 0.000002025 -0.000003874 0.000013135 16 1 0.000002180 -0.000002581 0.000009579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028345 RMS 0.000009856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017026 RMS 0.000006171 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 Trust test= 9.89D-01 RLast= 1.33D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00158 0.00237 0.00866 0.01266 0.01966 Eigenvalues --- 0.02681 0.02682 0.02706 0.03516 0.03707 Eigenvalues --- 0.04455 0.05206 0.05449 0.09852 0.09980 Eigenvalues --- 0.12955 0.13192 0.14151 0.15771 0.15998 Eigenvalues --- 0.16000 0.16000 0.16064 0.21632 0.21999 Eigenvalues --- 0.22001 0.22741 0.28519 0.28539 0.34385 Eigenvalues --- 0.36908 0.37139 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37242 0.37429 0.38079 Eigenvalues --- 0.53930 0.606071000.000001000.000001000.00000 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=-3.51355369D-08. Quartic linear search produced a step of -0.01450. Iteration 1 RMS(Cart)= 0.00040785 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02872 0.00001 0.00000 0.00002 0.00002 2.02874 R2 2.02568 0.00000 0.00000 0.00000 0.00000 2.02568 R3 2.48651 0.00002 0.00000 0.00004 0.00004 2.48655 R4 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R5 2.86253 0.00001 0.00000 0.00003 0.00003 2.86256 R6 2.05324 -0.00001 0.00000 -0.00001 -0.00001 2.05322 R7 2.05538 0.00000 0.00000 -0.00002 -0.00002 2.05537 R8 2.90888 0.00000 0.00000 -0.00002 -0.00001 2.90886 R9 2.05538 0.00000 0.00000 -0.00002 -0.00002 2.05537 R10 2.05324 -0.00001 0.00000 -0.00001 -0.00001 2.05322 R11 2.86253 0.00001 0.00000 0.00003 0.00003 2.86256 R12 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R13 2.48651 0.00002 0.00000 0.00004 0.00004 2.48655 R14 2.02872 0.00001 0.00000 0.00002 0.00002 2.02874 R15 2.02568 0.00000 0.00000 0.00000 0.00000 2.02568 A1 2.02909 -0.00001 0.00000 -0.00006 -0.00006 2.02903 A2 2.11485 0.00000 0.00000 0.00003 0.00003 2.11488 A3 2.13913 0.00000 0.00000 0.00002 0.00002 2.13915 A4 2.07493 -0.00001 0.00000 -0.00005 -0.00005 2.07489 A5 2.21858 -0.00001 0.00000 -0.00004 -0.00004 2.21855 A6 1.98950 0.00002 0.00000 0.00008 0.00008 1.98958 A7 1.90538 0.00000 0.00000 0.00003 0.00003 1.90541 A8 1.87322 0.00000 0.00000 0.00002 0.00002 1.87323 A9 2.03179 0.00000 0.00000 -0.00001 -0.00001 2.03178 A10 1.85044 0.00000 0.00000 0.00004 0.00004 1.85047 A11 1.90945 0.00000 0.00000 -0.00007 -0.00007 1.90939 A12 1.88478 0.00000 0.00000 -0.00001 0.00000 1.88478 A13 1.88478 0.00000 0.00000 -0.00001 0.00000 1.88478 A14 1.90945 0.00000 0.00000 -0.00007 -0.00007 1.90939 A15 2.03179 0.00000 0.00000 -0.00001 -0.00001 2.03178 A16 1.85044 0.00000 0.00000 0.00004 0.00004 1.85047 A17 1.87322 0.00000 0.00000 0.00002 0.00002 1.87323 A18 1.90538 0.00000 0.00000 0.00003 0.00003 1.90541 A19 1.98950 0.00002 0.00000 0.00008 0.00008 1.98958 A20 2.21858 -0.00001 0.00000 -0.00004 -0.00004 2.21855 A21 2.07493 -0.00001 0.00000 -0.00005 -0.00005 2.07489 A22 2.11485 0.00000 0.00000 0.00003 0.00003 2.11488 A23 2.13913 0.00000 0.00000 0.00002 0.00002 2.13915 A24 2.02909 -0.00001 0.00000 -0.00006 -0.00006 2.02903 D1 -0.00182 0.00001 0.00002 0.00036 0.00037 -0.00144 D2 3.11847 0.00001 0.00002 0.00025 0.00027 3.11873 D3 3.12234 -0.00001 -0.00001 -0.00017 -0.00018 3.12216 D4 -0.04057 -0.00001 -0.00001 -0.00028 -0.00028 -0.04085 D5 2.14415 0.00000 0.00005 -0.00055 -0.00049 2.14366 D6 -2.14077 0.00000 0.00005 -0.00048 -0.00042 -2.14120 D7 -0.02756 0.00000 0.00005 -0.00048 -0.00042 -0.02798 D8 -1.01787 0.00000 0.00005 -0.00065 -0.00059 -1.01846 D9 0.98040 0.00000 0.00005 -0.00058 -0.00053 0.97987 D10 3.09361 0.00000 0.00005 -0.00058 -0.00052 3.09308 D11 -2.85372 0.00000 -0.00001 0.00012 0.00010 -2.85362 D12 -0.84722 0.00000 -0.00001 0.00012 0.00011 -0.84711 D13 1.32241 0.00000 -0.00001 0.00010 0.00009 1.32250 D14 1.25984 0.00000 -0.00001 0.00014 0.00012 1.25997 D15 -3.01684 0.00000 -0.00001 0.00014 0.00013 -3.01671 D16 -0.84722 0.00000 -0.00001 0.00012 0.00011 -0.84711 D17 -0.74666 0.00000 -0.00001 0.00013 0.00012 -0.74654 D18 1.25984 0.00000 -0.00001 0.00014 0.00012 1.25997 D19 -2.85372 0.00000 -0.00001 0.00012 0.00010 -2.85362 D20 3.09361 0.00000 0.00005 -0.00058 -0.00052 3.09308 D21 -0.02756 0.00000 0.00005 -0.00048 -0.00042 -0.02798 D22 0.98040 0.00000 0.00005 -0.00058 -0.00053 0.97987 D23 -2.14077 0.00000 0.00005 -0.00048 -0.00042 -2.14120 D24 -1.01787 0.00000 0.00005 -0.00065 -0.00059 -1.01846 D25 2.14415 0.00000 0.00005 -0.00055 -0.00049 2.14366 D26 3.11847 0.00001 0.00002 0.00025 0.00027 3.11873 D27 -0.04057 -0.00001 -0.00001 -0.00028 -0.00028 -0.04085 D28 -0.00182 0.00001 0.00002 0.00036 0.00037 -0.00144 D29 3.12234 -0.00001 -0.00001 -0.00017 -0.00018 3.12216 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001440 0.001800 YES RMS Displacement 0.000408 0.001200 YES Predicted change in Energy=-1.767152D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0736 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0719 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3158 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0772 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5148 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0877 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5393 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0877 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0865 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5148 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0772 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3158 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0736 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0719 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2582 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.1718 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.5629 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.8848 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.1155 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.9898 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.1701 -DE/DX = 0.0 ! ! A8 A(4,6,8) 107.3274 -DE/DX = 0.0 ! ! A9 A(4,6,9) 116.4129 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.0222 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4037 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.9902 -DE/DX = 0.0 ! ! A13 A(6,9,10) 107.9902 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4037 -DE/DX = 0.0 ! ! A15 A(6,9,12) 116.4129 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.0222 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.3274 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.1701 -DE/DX = 0.0 ! ! A19 A(9,12,13) 113.9898 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.1155 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8848 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.1718 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.5629 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2582 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.104 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 178.6749 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 178.8968 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -2.3243 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 122.8506 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -122.6572 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -1.5791 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -58.3197 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 56.1725 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 177.2507 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -163.5061 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -48.5419 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 75.7683 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 72.1837 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -172.852 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -48.5419 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -42.7805 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 72.1837 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -163.5061 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 177.2507 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -1.5791 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 56.1725 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -122.6572 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -58.3197 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 122.8506 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 178.6749 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -2.3243 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.104 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 178.8968 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252496 -0.105362 0.161843 2 1 0 -0.338762 0.150098 1.200985 3 1 0 0.588658 -0.712075 -0.109126 4 6 0 -1.148133 0.295656 -0.714718 5 1 0 -1.980149 0.888995 -0.374198 6 6 0 -1.144833 0.038997 -2.207600 7 1 0 -2.066961 -0.464175 -2.485154 8 1 0 -1.170300 1.007065 -2.702781 9 6 0 0.054962 -0.748390 -2.764367 10 1 0 0.080429 -0.604219 -3.842130 11 1 0 0.977091 -0.318986 -2.382490 12 6 0 0.058263 -2.241446 -2.508720 13 1 0 0.890278 -2.760271 -2.954618 14 6 0 -0.837375 -2.934202 -1.838450 15 1 0 -0.751108 -3.999068 -1.732919 16 1 0 -1.678528 -2.476493 -1.356758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073554 0.000000 3 H 1.071944 1.822043 0.000000 4 C 1.315804 2.084751 2.097309 0.000000 5 H 2.064187 2.391928 3.038495 1.077151 0.000000 6 C 2.536013 3.504360 2.823595 1.514787 2.186690 7 H 3.229183 4.117235 3.572013 2.134486 2.508932 8 H 3.207168 4.082307 3.574411 2.111631 2.468217 9 C 3.011763 4.084888 2.708588 2.595868 3.540567 10 H 4.048641 5.116417 3.768985 3.478483 4.301421 11 H 2.833928 3.846141 2.339568 2.770528 3.773290 12 C 3.433850 4.431593 2.894536 3.333274 4.302437 13 H 4.250506 5.220137 3.518935 4.302437 5.311785 14 C 3.513629 4.358863 3.156260 3.433850 4.250506 15 H 4.358863 5.098373 3.903332 4.431593 5.220137 16 H 3.156260 3.903332 3.132074 2.894536 3.518935 6 7 8 9 10 6 C 0.000000 7 H 1.086526 0.000000 8 H 1.087662 1.736638 0.000000 9 C 1.539311 2.159004 2.141654 0.000000 10 H 2.141654 2.544068 2.336381 1.087662 0.000000 11 H 2.159004 3.049241 2.544068 1.086526 1.736638 12 C 2.595868 2.770528 3.478483 1.514787 2.111631 13 H 3.540567 3.773290 4.301421 2.186690 2.468217 14 C 3.011763 2.833928 4.048641 2.536013 3.207168 15 H 4.084888 3.846141 5.116417 3.504360 4.082307 16 H 2.708588 2.339568 3.768985 2.823595 3.574411 11 12 13 14 15 11 H 0.000000 12 C 2.134486 0.000000 13 H 2.508932 1.077151 0.000000 14 C 3.229183 1.315804 2.064187 0.000000 15 H 4.117235 2.084751 2.391928 1.073554 0.000000 16 H 3.572013 2.097309 3.038495 1.071944 1.822043 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.527889 1.675628 -0.996018 2 1 0 -0.553632 2.488341 -1.696984 3 1 0 -1.271411 0.914322 -1.125059 4 6 0 0.383807 1.621842 -0.048782 5 1 0 1.114258 2.410849 0.015749 6 6 0 0.527889 0.560092 1.021969 7 1 0 1.519792 0.121245 0.958085 8 1 0 0.483730 1.063332 1.985197 9 6 0 -0.527889 -0.560092 1.021969 10 1 0 -0.483730 -1.063332 1.985197 11 1 0 -1.519792 -0.121245 0.958085 12 6 0 -0.383807 -1.621842 -0.048782 13 1 0 -1.114258 -2.410849 0.015749 14 6 0 0.527889 -1.675628 -0.996018 15 1 0 0.553632 -2.488341 -1.696984 16 1 0 1.271411 -0.914322 -1.125059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944992 2.5963425 2.1656577 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17059 -11.17047 -11.16870 -11.16845 -11.15249 Alpha occ. eigenvalues -- -11.15247 -1.09940 -1.04289 -0.97395 -0.88534 Alpha occ. eigenvalues -- -0.76331 -0.71999 -0.65808 -0.64876 -0.59783 Alpha occ. eigenvalues -- -0.58971 -0.54560 -0.53765 -0.49748 -0.47442 Alpha occ. eigenvalues -- -0.45867 -0.36994 -0.34767 Alpha virt. eigenvalues -- 0.19446 0.19972 0.26775 0.29714 0.31369 Alpha virt. eigenvalues -- 0.32282 0.34369 0.36163 0.36919 0.38837 Alpha virt. eigenvalues -- 0.39062 0.39236 0.40768 0.51504 0.52368 Alpha virt. eigenvalues -- 0.58873 0.64708 0.85310 0.90944 0.91949 Alpha virt. eigenvalues -- 0.94940 0.99227 1.03980 1.05957 1.07816 Alpha virt. eigenvalues -- 1.09172 1.09408 1.11295 1.11755 1.15048 Alpha virt. eigenvalues -- 1.19447 1.21598 1.33703 1.33740 1.36437 Alpha virt. eigenvalues -- 1.37470 1.38146 1.40898 1.42918 1.43968 Alpha virt. eigenvalues -- 1.44884 1.48460 1.51471 1.63183 1.65933 Alpha virt. eigenvalues -- 1.70904 1.78134 1.99487 2.04427 2.26755 Alpha virt. eigenvalues -- 2.65521 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202835 0.397009 0.396645 0.548286 -0.044971 -0.069812 2 H 0.397009 0.468716 -0.021465 -0.052364 -0.002728 0.002538 3 H 0.396645 -0.021465 0.455058 -0.049630 0.002265 -0.002901 4 C 0.548286 -0.052364 -0.049630 5.255888 0.403812 0.268248 5 H -0.044971 -0.002728 0.002265 0.403812 0.465904 -0.042435 6 C -0.069812 0.002538 -0.002901 0.268248 -0.042435 5.429634 7 H 0.000875 -0.000053 0.000042 -0.048614 -0.000361 0.382913 8 H 0.001055 -0.000058 0.000025 -0.050672 -0.000822 0.390265 9 C -0.003160 0.000014 -0.001316 -0.072129 0.002274 0.257385 10 H -0.000034 0.000000 0.000093 0.003273 -0.000028 -0.041960 11 H 0.002149 -0.000044 0.000037 -0.002278 0.000023 -0.042167 12 C -0.001531 0.000007 0.001305 0.003948 -0.000068 -0.072129 13 H 0.000024 0.000000 0.000027 -0.000068 0.000000 0.002274 14 C -0.002595 0.000034 0.001269 -0.001531 0.000024 -0.003160 15 H 0.000034 0.000000 0.000010 0.000007 0.000000 0.000014 16 H 0.001269 0.000010 0.000022 0.001305 0.000027 -0.001316 7 8 9 10 11 12 1 C 0.000875 0.001055 -0.003160 -0.000034 0.002149 -0.001531 2 H -0.000053 -0.000058 0.000014 0.000000 -0.000044 0.000007 3 H 0.000042 0.000025 -0.001316 0.000093 0.000037 0.001305 4 C -0.048614 -0.050672 -0.072129 0.003273 -0.002278 0.003948 5 H -0.000361 -0.000822 0.002274 -0.000028 0.000023 -0.000068 6 C 0.382913 0.390265 0.257385 -0.041960 -0.042167 -0.072129 7 H 0.509672 -0.028481 -0.042167 -0.001063 0.003378 -0.002278 8 H -0.028481 0.506703 -0.041960 -0.003292 -0.001063 0.003273 9 C -0.042167 -0.041960 5.429634 0.390265 0.382913 0.268248 10 H -0.001063 -0.003292 0.390265 0.506703 -0.028481 -0.050672 11 H 0.003378 -0.001063 0.382913 -0.028481 0.509672 -0.048614 12 C -0.002278 0.003273 0.268248 -0.050672 -0.048614 5.255888 13 H 0.000023 -0.000028 -0.042435 -0.000822 -0.000361 0.403812 14 C 0.002149 -0.000034 -0.069812 0.001055 0.000875 0.548286 15 H -0.000044 0.000000 0.002538 -0.000058 -0.000053 -0.052364 16 H 0.000037 0.000093 -0.002901 0.000025 0.000042 -0.049630 13 14 15 16 1 C 0.000024 -0.002595 0.000034 0.001269 2 H 0.000000 0.000034 0.000000 0.000010 3 H 0.000027 0.001269 0.000010 0.000022 4 C -0.000068 -0.001531 0.000007 0.001305 5 H 0.000000 0.000024 0.000000 0.000027 6 C 0.002274 -0.003160 0.000014 -0.001316 7 H 0.000023 0.002149 -0.000044 0.000037 8 H -0.000028 -0.000034 0.000000 0.000093 9 C -0.042435 -0.069812 0.002538 -0.002901 10 H -0.000822 0.001055 -0.000058 0.000025 11 H -0.000361 0.000875 -0.000053 0.000042 12 C 0.403812 0.548286 -0.052364 -0.049630 13 H 0.465904 -0.044971 -0.002728 0.002265 14 C -0.044971 5.202835 0.397009 0.396645 15 H -0.002728 0.397009 0.468716 -0.021465 16 H 0.002265 0.396645 -0.021465 0.455058 Mulliken atomic charges: 1 1 C -0.428078 2 H 0.208384 3 H 0.218514 4 C -0.207479 5 H 0.217085 6 C -0.457391 7 H 0.223970 8 H 0.224996 9 C -0.457391 10 H 0.224996 11 H 0.223970 12 C -0.207479 13 H 0.217085 14 C -0.428078 15 H 0.208384 16 H 0.218514 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.001180 2 H 0.000000 3 H 0.000000 4 C 0.009605 5 H 0.000000 6 C -0.008425 7 H 0.000000 8 H 0.000000 9 C -0.008425 10 H 0.000000 11 H 0.000000 12 C 0.009605 13 H 0.000000 14 C -0.001180 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 654.9926 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4559 Tot= 0.4559 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3797 YY= -38.8118 ZZ= -38.4513 XY= 2.1468 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1679 YY= -0.2642 ZZ= 0.0963 XY= 2.1468 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.3640 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3735 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.1780 XYZ= 3.1868 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -130.3141 YYYY= -517.5834 ZZZZ= -243.2117 XXXY= -0.4089 XXXZ= 0.0000 YYYX= 14.6610 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -110.2400 XXZZ= -63.6959 YYZZ= -117.1818 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.7821 N-N= 2.237664098892D+02 E-N=-9.857907522752D+02 KE= 2.312702084087D+02 Symmetry A KE= 1.167387977592D+02 Symmetry B KE= 1.145314106494D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 C,4,B5,1,A4,2,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 C,6,B8,4,A7,1,D6,0 H,9,B9,6,A8,4,D7,0 H,9,B10,6,A9,4,D8,0 C,9,B11,6,A10,4,D9,0 H,12,B12,9,A11,6,D10,0 C,12,B13,9,A12,6,D11,0 H,14,B14,12,A13,9,D12,0 H,14,B15,12,A14,9,D13,0 Variables: B1=1.07355403 B2=1.07194419 B3=1.31580405 B4=1.07715136 B5=1.51478723 B6=1.08652618 B7=1.08766188 B8=1.53931057 B9=1.08766188 B10=1.08652618 B11=1.51478723 B12=1.07715136 B13=1.31580405 B14=1.07355403 B15=1.07194419 A1=116.25823259 A2=121.17181157 A3=118.88481546 A4=127.11545548 A5=109.17010521 A6=107.32737038 A7=116.4128534 A8=107.99019536 A9=109.40366489 A10=116.4128534 A11=113.9897853 A12=127.11545548 A13=121.17181157 A14=122.56294984 D1=179.06096826 D2=-0.10402523 D3=178.67490975 D4=122.85058172 D5=-122.65721434 D6=-1.57906466 D7=-163.50612497 D8=-48.54187327 D9=75.76827261 D10=177.25069907 D11=-1.57906466 D12=178.67490975 D13=-2.32430318 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|10-Feb-2011|0||# opt rhf/3-21 g geom=connectivity||Title Card Required||0,1|C,-0.2524957457,-0.10536 19898,0.1618426654|H,-0.3387621286,0.1500983789,1.2009847941|H,0.58865 78632,-0.7120750805,-0.1091263018|C,-1.148133201,0.2956558049,-0.71471 79898|H,-1.9801486042,0.8889949371,-0.3741976579|C,-1.144832886,0.0389 970314,-2.2075996751|H,-2.066961221,-0.4641749281,-2.4851540882|H,-1.1 702995506,1.0070650854,-2.702780511|C,0.0549623662,-0.7483903692,-2.76 43666455|H,0.0804290308,-0.6042187513,-3.8421302383|H,0.9770907012,-0. 3189855726,-2.3824897103|C,0.0582626812,-2.2414456446,-2.5087196293|H, 0.8902780844,-2.7602710031,-2.9546183506|C,-0.8373747741,-2.9342023576 ,-1.8384495416|H,-0.7511083912,-3.9990684082,-1.7329191774|H,-1.678528 383,-2.4764926684,-1.3567579431||Version=IA32W-G03RevE.01|State=1-A|HF =-231.6877162|RMSD=2.391e-009|RMSF=9.856e-006|Thermal=0.|Dipole=0.,0.1 035554,-0.1464494|PG=C02 [X(C6H10)]||@ You can't act like a skunk without someone's getting wind of it. -- Lorene Workman Job cpu time: 0 days 0 hours 3 minutes 10.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 10 16:05:27 2011.