Entering Link 1 = C:\G03W\l1.exe PID= 4580. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 12-Feb-2010 ****************************************** %chk=C:\g03W\Scratch\cope_react_anti2DFT.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------- # opt rb3lyp/6-31g(d) geom=connectivity --------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 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; 1/14=-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=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 C 6 B8 4 A7 1 D6 0 H 9 B9 6 A8 4 D7 0 H 9 B10 6 A9 4 D8 0 C 9 B11 6 A10 4 D9 0 H 12 B12 9 A11 6 D10 0 C 12 B13 9 A12 6 D11 0 H 14 B14 12 A13 9 D12 0 H 14 B15 12 A14 9 D13 0 Variables: B1 1.07465 B2 1.07338 B3 1.31614 B4 1.07693 B5 1.50893 B6 1.08476 B7 1.08559 B8 1.55264 B9 1.08476 B10 1.08559 B11 1.50893 B12 1.07693 B13 1.31614 B14 1.07465 B15 1.07338 A1 116.31115 A2 121.8653 A3 119.67341 A4 124.81301 A5 109.9637 A6 109.97795 A7 111.34942 A8 109.40673 A9 108.34545 A10 111.34942 A11 115.50571 A12 124.81301 A13 121.82336 A14 121.8653 D1 -179.84172 D2 -0.18122 D3 -179.11307 D4 -6.78616 D5 -125.23937 D6 114.65005 D7 58.23987 D8 -58.92979 D9 180. D10 64.32167 D11 -114.65005 D12 -1.05391 D13 179.11307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0848 estimate D2E/DX2 ! ! R7 R(6,8) 1.0856 estimate D2E/DX2 ! ! R8 R(6,9) 1.5526 estimate D2E/DX2 ! ! R9 R(9,10) 1.0848 estimate D2E/DX2 ! ! R10 R(9,11) 1.0856 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0747 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3111 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8234 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8653 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6734 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.813 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5057 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9637 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.978 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3494 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7108 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4067 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.3454 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4067 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3454 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3494 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7108 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9637 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.978 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5057 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.813 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6734 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8234 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8653 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3111 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9858 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.0539 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.1812 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.1131 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -6.7862 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -125.2394 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 114.65 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 174.2421 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 55.7889 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -64.3217 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 58.2399 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -58.9298 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 62.8303 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -58.2399 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -62.8303 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 58.9298 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 64.3217 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -114.65 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -174.2421 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 6.7862 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -55.7889 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 125.2394 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -1.0539 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.1131 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9858 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.1812 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 1.074652 3 1 0 0.962175 0.000000 -0.475769 4 6 0 -1.118286 -0.003088 -0.694001 5 1 0 -1.077886 -0.002744 -1.770176 6 6 0 -2.503437 0.015874 -0.095792 7 1 0 -2.442740 -0.088191 0.982255 8 1 0 -3.083161 -0.819470 -0.476096 9 6 0 -3.252390 1.330105 -0.445869 10 1 0 -3.313087 1.434171 -1.523915 11 1 0 -2.672666 2.165450 -0.065565 12 6 0 -4.637541 1.349067 0.152341 13 1 0 -4.677941 1.348723 1.228516 14 6 0 -5.755827 1.345979 -0.541660 15 1 0 -5.755827 1.345979 -1.616313 16 1 0 -6.718002 1.345979 -0.065891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074652 0.000000 3 H 1.073377 1.824716 0.000000 4 C 1.316135 2.092536 2.091878 0.000000 5 H 2.072528 3.042186 2.416060 1.076934 0.000000 6 C 2.505319 2.763582 3.486417 1.508925 2.199115 7 H 2.634309 2.446077 3.705005 2.138049 3.073435 8 H 3.225535 3.547144 4.127502 2.138853 2.522462 9 C 3.542036 3.828734 4.419574 2.528512 2.873803 10 H 3.918636 4.448139 4.629613 2.751657 2.668612 11 H 3.440438 3.623867 4.250825 2.741092 3.185920 12 C 4.832181 4.917054 5.794076 3.863906 4.265513 13 H 5.021099 4.870919 6.044381 4.265513 4.876372 14 C 5.935874 6.128105 6.851828 4.832181 5.021099 15 H 6.128105 6.494805 6.945794 4.917054 4.870919 16 H 6.851828 6.945794 7.807995 5.794076 6.044381 6 7 8 9 10 6 C 0.000000 7 H 1.084757 0.000000 8 H 1.085593 1.752625 0.000000 9 C 1.552639 2.169478 2.156439 0.000000 10 H 2.169478 3.058754 2.495935 1.084757 0.000000 11 H 2.156439 2.495935 3.040853 1.085593 1.752625 12 C 2.528512 2.751657 2.741092 1.508925 2.138049 13 H 2.873803 2.668612 3.185920 2.199115 3.073435 14 C 3.542036 3.918636 3.440438 2.505319 2.634309 15 H 3.828734 4.448139 3.623867 2.763582 2.446077 16 H 4.419574 4.629613 4.250825 3.486417 3.705005 11 12 13 14 15 11 H 0.000000 12 C 2.138853 0.000000 13 H 2.522462 1.076934 0.000000 14 C 3.225535 1.316135 2.072528 0.000000 15 H 3.547144 2.092536 3.042186 1.074652 0.000000 16 H 4.127502 2.091878 2.416060 1.073377 1.824716 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.877913 -0.672990 0.270830 2 1 0 2.877913 -0.672990 1.345483 3 1 0 3.840088 -0.672990 -0.204939 4 6 0 1.759627 -0.676077 -0.423171 5 1 0 1.800027 -0.675733 -1.499346 6 6 0 0.374477 -0.657116 0.175039 7 1 0 0.435173 -0.761181 1.253085 8 1 0 -0.205247 -1.492460 -0.205265 9 6 0 -0.374477 0.657116 -0.175039 10 1 0 -0.435173 0.761181 -1.253085 11 1 0 0.205247 1.492460 0.205265 12 6 0 -1.759627 0.676077 0.423171 13 1 0 -1.800027 0.675733 1.499346 14 6 0 -2.877913 0.672990 -0.270830 15 1 0 -2.877913 0.672990 -1.345483 16 1 0 -3.840088 0.672990 0.204939 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9046683 1.3639433 1.3467253 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0987388413 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.609553130 A.U. after 13 cycles Convg = 0.1754D-08 -V/T = 2.0091 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18342 -10.18324 -10.18230 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81018 -0.77125 -0.71181 -0.63158 Alpha occ. eigenvalues -- -0.55832 -0.54967 -0.47883 -0.46003 -0.44104 Alpha occ. eigenvalues -- -0.40208 -0.40158 -0.38039 -0.35149 -0.34128 Alpha occ. eigenvalues -- -0.32614 -0.26175 -0.24779 Alpha virt. eigenvalues -- 0.02333 0.03336 0.11077 0.11818 0.13259 Alpha virt. eigenvalues -- 0.15106 0.15612 0.16310 0.19169 0.19233 Alpha virt. eigenvalues -- 0.19681 0.20899 0.24104 0.29672 0.31579 Alpha virt. eigenvalues -- 0.37756 0.38180 0.48663 0.50987 0.53037 Alpha virt. eigenvalues -- 0.53216 0.54911 0.58120 0.60413 0.60610 Alpha virt. eigenvalues -- 0.65289 0.67159 0.68470 0.69645 0.70109 Alpha virt. eigenvalues -- 0.75213 0.76902 0.79557 0.84318 0.85744 Alpha virt. eigenvalues -- 0.87447 0.88792 0.90949 0.91332 0.94479 Alpha virt. eigenvalues -- 0.94559 0.96765 0.97902 1.00199 1.11374 Alpha virt. eigenvalues -- 1.18439 1.19744 1.31254 1.32506 1.34812 Alpha virt. eigenvalues -- 1.37436 1.47142 1.49152 1.60025 1.61915 Alpha virt. eigenvalues -- 1.68263 1.71860 1.75978 1.84568 1.91059 Alpha virt. eigenvalues -- 1.92670 1.95294 2.00600 2.00715 2.02946 Alpha virt. eigenvalues -- 2.10829 2.14555 2.21392 2.25222 2.26408 Alpha virt. eigenvalues -- 2.37027 2.38050 2.43404 2.47894 2.51593 Alpha virt. eigenvalues -- 2.61167 2.64075 2.79175 2.80637 2.87306 Alpha virt. eigenvalues -- 2.94873 4.11924 4.14382 4.19011 4.33370 Alpha virt. eigenvalues -- 4.40025 4.51782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993765 0.370517 0.366702 0.696079 -0.049104 -0.032572 2 H 0.370517 0.575947 -0.045746 -0.035495 0.006652 -0.013607 3 H 0.366702 -0.045746 0.570544 -0.024937 -0.008989 0.005338 4 C 0.696079 -0.035495 -0.024937 4.758393 0.368935 0.389196 5 H -0.049104 0.006652 -0.008989 0.368935 0.610605 -0.057382 6 C -0.032572 -0.013607 0.005338 0.389196 -0.057382 5.051601 7 H -0.007217 0.007239 0.000047 -0.037347 0.005550 0.369327 8 H 0.001490 0.000174 -0.000224 -0.031317 -0.002383 0.364692 9 C -0.002433 0.000234 -0.000113 -0.043183 -0.001885 0.355138 10 H 0.000078 0.000025 0.000005 -0.002166 0.003953 -0.038310 11 H 0.002031 0.000101 -0.000066 0.000364 -0.000184 -0.043136 12 C -0.000024 -0.000013 0.000002 0.004249 0.000007 -0.043183 13 H 0.000001 0.000000 0.000000 0.000007 0.000006 -0.001885 14 C -0.000002 0.000000 0.000000 -0.000024 0.000001 -0.002433 15 H 0.000000 0.000000 0.000000 -0.000013 0.000000 0.000234 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000113 7 8 9 10 11 12 1 C -0.007217 0.001490 -0.002433 0.000078 0.002031 -0.000024 2 H 0.007239 0.000174 0.000234 0.000025 0.000101 -0.000013 3 H 0.000047 -0.000224 -0.000113 0.000005 -0.000066 0.000002 4 C -0.037347 -0.031317 -0.043183 -0.002166 0.000364 0.004249 5 H 0.005550 -0.002383 -0.001885 0.003953 -0.000184 0.000007 6 C 0.369327 0.364692 0.355138 -0.038310 -0.043136 -0.043183 7 H 0.594881 -0.035783 -0.038310 0.005541 -0.004718 -0.002166 8 H -0.035783 0.592135 -0.043136 -0.004718 0.006386 0.000364 9 C -0.038310 -0.043136 5.051601 0.369327 0.364692 0.389196 10 H 0.005541 -0.004718 0.369327 0.594881 -0.035783 -0.037347 11 H -0.004718 0.006386 0.364692 -0.035783 0.592135 -0.031317 12 C -0.002166 0.000364 0.389196 -0.037347 -0.031317 4.758393 13 H 0.003953 -0.000184 -0.057382 0.005550 -0.002383 0.368935 14 C 0.000078 0.002031 -0.032572 -0.007217 0.001490 0.696079 15 H 0.000025 0.000101 -0.013607 0.007239 0.000174 -0.035495 16 H 0.000005 -0.000066 0.005338 0.000047 -0.000224 -0.024937 13 14 15 16 1 C 0.000001 -0.000002 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000007 -0.000024 -0.000013 0.000002 5 H 0.000006 0.000001 0.000000 0.000000 6 C -0.001885 -0.002433 0.000234 -0.000113 7 H 0.003953 0.000078 0.000025 0.000005 8 H -0.000184 0.002031 0.000101 -0.000066 9 C -0.057382 -0.032572 -0.013607 0.005338 10 H 0.005550 -0.007217 0.007239 0.000047 11 H -0.002383 0.001490 0.000174 -0.000224 12 C 0.368935 0.696079 -0.035495 -0.024937 13 H 0.610605 -0.049104 0.006652 -0.008989 14 C -0.049104 4.993765 0.370517 0.366702 15 H 0.006652 0.370517 0.575947 -0.045746 16 H -0.008989 0.366702 -0.045746 0.570544 Mulliken atomic charges: 1 1 C -0.339310 2 H 0.133972 3 H 0.137436 4 C -0.042744 5 H 0.124217 6 C -0.302904 7 H 0.138894 8 H 0.150439 9 C -0.302904 10 H 0.138894 11 H 0.150439 12 C -0.042744 13 H 0.124217 14 C -0.339310 15 H 0.133972 16 H 0.137436 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067902 2 H 0.000000 3 H 0.000000 4 C 0.081473 5 H 0.000000 6 C -0.013571 7 H 0.000000 8 H 0.000000 9 C -0.013571 10 H 0.000000 11 H 0.000000 12 C 0.081473 13 H 0.000000 14 C -0.067902 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 908.1422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9355 YY= -40.8293 ZZ= -35.6283 XY= 0.5175 XZ= -0.0847 YZ= 0.2830 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1955 YY= -2.6983 ZZ= 2.5027 XY= 0.5175 XZ= -0.0847 YZ= 0.2830 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.6095 YYYY= -169.7304 ZZZZ= -98.9690 XXXY= 123.0773 XXXZ= -13.8915 YYYX= 145.9583 YYYZ= 3.6343 ZZZX= -6.4527 ZZZY= 2.0879 XXYY= -211.1828 XXZZ= -171.4478 YYZZ= -44.6526 XXYZ= 1.4668 YYXZ= -2.6601 ZZXY= 39.7766 N-N= 2.130987388413D+02 E-N=-9.683981436091D+02 KE= 2.325014320591D+02 Symmetry AG KE= 1.178150510269D+02 Symmetry AU KE= 1.146863810322D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010662448 0.000011360 0.004943391 2 1 -0.000052384 -0.000105789 0.010013206 3 1 0.009111236 0.000069906 -0.004252741 4 6 -0.020270022 -0.001710122 0.001198241 5 1 0.000662401 0.000212905 -0.010235927 6 6 0.007040990 0.011000527 -0.008274154 7 1 0.000413565 -0.001646795 0.008122835 8 1 -0.004768976 -0.006647669 -0.002216006 9 6 -0.007040990 -0.011000527 0.008274154 10 1 -0.000413565 0.001646795 -0.008122835 11 1 0.004768976 0.006647669 0.002216006 12 6 0.020270022 0.001710122 -0.001198241 13 1 -0.000662401 -0.000212905 0.010235927 14 6 -0.010662448 -0.000011360 -0.004943391 15 1 0.000052384 0.000105789 -0.010013206 16 1 -0.009111236 -0.000069906 0.004252741 ------------------------------------------------------------------- Cartesian Forces: Max 0.020270022 RMS 0.007187253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022399437 RMS 0.005331889 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 --- 0.00230 0.00648 0.00648 0.01715 0.01715 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12676 0.12676 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27428 0.31459 0.31459 Eigenvalues --- 0.35327 0.35327 0.35426 0.35426 0.36367 Eigenvalues --- 0.36367 0.36648 0.36648 0.36807 0.36807 Eigenvalues --- 0.62904 0.629041000.000001000.000001000.00000 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=-4.26495150D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02376901 RMS(Int)= 0.00008860 Iteration 2 RMS(Cart)= 0.00009164 RMS(Int)= 0.00001776 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03080 0.01001 0.00000 0.02700 0.02700 2.05780 R2 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R3 2.48713 0.02240 0.00000 0.03537 0.03537 2.52250 R4 2.03511 0.01025 0.00000 0.02787 0.02787 2.06298 R5 2.85146 -0.00053 0.00000 -0.00167 -0.00167 2.84979 R6 2.04989 0.00825 0.00000 0.02302 0.02302 2.07291 R7 2.05147 0.00844 0.00000 0.02360 0.02360 2.07507 R8 2.93406 0.00018 0.00000 0.00066 0.00066 2.93472 R9 2.04989 0.00825 0.00000 0.02302 0.02302 2.07291 R10 2.05147 0.00844 0.00000 0.02360 0.02360 2.07507 R11 2.85146 -0.00053 0.00000 -0.00167 -0.00167 2.84979 R12 2.03511 0.01025 0.00000 0.02787 0.02787 2.06298 R13 2.48713 0.02240 0.00000 0.03537 0.03537 2.52250 R14 2.03080 0.01001 0.00000 0.02700 0.02700 2.05780 R15 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 A1 2.03001 -0.00012 0.00000 -0.00071 -0.00071 2.02930 A2 2.12622 -0.00022 0.00000 -0.00135 -0.00135 2.12486 A3 2.12695 0.00034 0.00000 0.00206 0.00206 2.12902 A4 2.08870 -0.00109 0.00000 -0.00532 -0.00532 2.08338 A5 2.17840 0.00161 0.00000 0.00718 0.00718 2.18558 A6 2.01595 -0.00053 0.00000 -0.00191 -0.00192 2.01404 A7 1.91923 -0.00118 0.00000 -0.00409 -0.00416 1.91506 A8 1.91948 -0.00058 0.00000 -0.00099 -0.00100 1.91848 A9 1.94341 0.00301 0.00000 0.01616 0.01612 1.95953 A10 1.87991 -0.00008 0.00000 -0.00966 -0.00968 1.87023 A11 1.90951 -0.00022 0.00000 0.00264 0.00261 1.91212 A12 1.89098 -0.00104 0.00000 -0.00489 -0.00490 1.88608 A13 1.90951 -0.00022 0.00000 0.00264 0.00261 1.91212 A14 1.89098 -0.00104 0.00000 -0.00489 -0.00490 1.88608 A15 1.94341 0.00301 0.00000 0.01616 0.01612 1.95953 A16 1.87991 -0.00008 0.00000 -0.00966 -0.00968 1.87023 A17 1.91923 -0.00118 0.00000 -0.00409 -0.00416 1.91506 A18 1.91948 -0.00058 0.00000 -0.00099 -0.00100 1.91848 A19 2.01595 -0.00053 0.00000 -0.00191 -0.00192 2.01404 A20 2.17840 0.00161 0.00000 0.00718 0.00718 2.18558 A21 2.08870 -0.00109 0.00000 -0.00532 -0.00532 2.08338 A22 2.12622 -0.00022 0.00000 -0.00135 -0.00135 2.12486 A23 2.12695 0.00034 0.00000 0.00206 0.00206 2.12902 A24 2.03001 -0.00012 0.00000 -0.00071 -0.00071 2.02930 D1 3.14134 0.00006 0.00000 0.00076 0.00077 -3.14107 D2 0.01839 0.00013 0.00000 0.00424 0.00424 0.02263 D3 -0.00316 0.00003 0.00000 -0.00004 -0.00003 -0.00320 D4 -3.12611 0.00010 0.00000 0.00344 0.00344 -3.12267 D5 -0.11844 -0.00061 0.00000 0.00060 0.00061 -0.11783 D6 -2.18584 0.00056 0.00000 0.01556 0.01556 -2.17028 D7 2.00102 0.00030 0.00000 0.01189 0.01187 2.01289 D8 3.04110 -0.00054 0.00000 0.00399 0.00400 3.04510 D9 0.97370 0.00063 0.00000 0.01894 0.01895 0.99265 D10 -1.12262 0.00038 0.00000 0.01527 0.01526 -1.10736 D11 1.01648 -0.00034 0.00000 -0.00724 -0.00728 1.00920 D12 -1.02852 0.00047 0.00000 0.00563 0.00560 -1.02292 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.09660 0.00081 0.00000 0.01287 0.01288 1.10948 D16 -1.01648 0.00034 0.00000 0.00724 0.00728 -1.00920 D17 -1.09660 -0.00081 0.00000 -0.01287 -0.01288 -1.10948 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02852 -0.00047 0.00000 -0.00563 -0.00560 1.02292 D20 1.12262 -0.00038 0.00000 -0.01527 -0.01526 1.10736 D21 -2.00102 -0.00030 0.00000 -0.01189 -0.01187 -2.01289 D22 -3.04110 0.00054 0.00000 -0.00399 -0.00400 -3.04510 D23 0.11844 0.00061 0.00000 -0.00060 -0.00061 0.11783 D24 -0.97370 -0.00063 0.00000 -0.01894 -0.01895 -0.99265 D25 2.18584 -0.00056 0.00000 -0.01556 -0.01556 2.17028 D26 -0.01839 -0.00013 0.00000 -0.00424 -0.00424 -0.02263 D27 3.12611 -0.00010 0.00000 -0.00344 -0.00344 3.12267 D28 -3.14134 -0.00006 0.00000 -0.00076 -0.00077 3.14107 D29 0.00316 -0.00003 0.00000 0.00004 0.00003 0.00320 Item Value Threshold Converged? Maximum Force 0.022399 0.000450 NO RMS Force 0.005332 0.000300 NO Maximum Displacement 0.075783 0.001800 NO RMS Displacement 0.023736 0.001200 NO Predicted change in Energy=-2.159654D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029028 -0.009376 0.005660 2 1 0 0.033688 -0.015787 1.094573 3 1 0 1.002278 -0.010652 -0.479932 4 6 0 -1.109112 -0.004445 -0.691793 5 1 0 -1.068502 0.001453 -1.782704 6 6 0 -2.494240 0.020936 -0.096006 7 1 0 -2.430536 -0.086648 0.993784 8 1 0 -3.078803 -0.829269 -0.471801 9 6 0 -3.261587 1.325043 -0.445655 10 1 0 -3.325291 1.432627 -1.535444 11 1 0 -2.677024 2.175248 -0.069859 12 6 0 -4.646715 1.350424 0.150133 13 1 0 -4.687325 1.344527 1.241044 14 6 0 -5.784855 1.355355 -0.547320 15 1 0 -5.789515 1.361766 -1.636234 16 1 0 -6.758105 1.356631 -0.061728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088942 0.000000 3 H 1.087665 1.848583 0.000000 4 C 1.334851 2.120666 2.122001 0.000000 5 H 2.098318 3.081209 2.446526 1.091682 0.000000 6 C 2.525498 2.794503 3.517675 1.508041 2.208633 7 H 2.651758 2.467302 3.736553 2.143383 3.093830 8 H 3.249432 3.578111 4.162381 2.146722 2.539660 9 C 3.579456 3.876720 4.468310 2.541903 2.889500 10 H 3.963058 4.505289 4.682415 2.772791 2.683746 11 H 3.478650 3.674846 4.299253 2.756123 3.201026 12 C 4.871602 4.966354 5.844710 3.880612 4.284763 13 H 5.059962 4.915269 6.096707 4.284763 4.903344 14 C 5.997460 6.199297 6.923560 4.871602 5.059962 15 H 6.199297 6.577587 7.024885 4.966354 4.915269 16 H 6.923560 7.024885 7.891000 5.844710 6.096707 6 7 8 9 10 6 C 0.000000 7 H 1.096938 0.000000 8 H 1.098082 1.766260 0.000000 9 C 1.552988 2.180711 2.162210 0.000000 10 H 2.180711 3.083144 2.511626 1.096938 0.000000 11 H 2.162210 2.511626 3.057794 1.098082 1.766260 12 C 2.541903 2.772791 2.756123 1.508041 2.143383 13 H 2.889500 2.683746 3.201026 2.208633 3.093830 14 C 3.579456 3.963058 3.478650 2.525498 2.651758 15 H 3.876720 4.505289 3.674846 2.794503 2.467302 16 H 4.468310 4.682415 4.299253 3.517675 3.736553 11 12 13 14 15 11 H 0.000000 12 C 2.146722 0.000000 13 H 2.539660 1.091682 0.000000 14 C 3.249432 1.334851 2.098318 0.000000 15 H 3.578111 2.120666 3.081209 1.088942 0.000000 16 H 4.162381 2.122001 2.446526 1.087665 1.848583 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.906942 -0.682365 0.276490 2 1 0 2.911601 -0.688777 1.365404 3 1 0 3.880191 -0.683641 -0.209102 4 6 0 1.768802 -0.677434 -0.420963 5 1 0 1.809411 -0.671537 -1.511874 6 6 0 0.383673 -0.652054 0.174825 7 1 0 0.447377 -0.759638 1.264614 8 1 0 -0.200889 -1.502258 -0.200971 9 6 0 -0.383673 0.652054 -0.174825 10 1 0 -0.447377 0.759638 -1.264614 11 1 0 0.200889 1.502258 0.200971 12 6 0 -1.768802 0.677434 0.420963 13 1 0 -1.809411 0.671537 1.511874 14 6 0 -2.906942 0.682365 -0.276490 15 1 0 -2.911601 0.688777 -1.365404 16 1 0 -3.880191 0.683641 0.209102 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8649648 1.3407627 1.3226737 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4166543180 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611615612 A.U. after 11 cycles Convg = 0.6835D-08 -V/T = 2.0104 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000584581 -0.000085354 -0.000978191 2 1 -0.000335452 0.000056430 -0.000293359 3 1 -0.000595629 -0.000159744 -0.000042237 4 6 -0.001026415 -0.000066777 0.001786243 5 1 0.000742233 0.000181249 0.000015896 6 6 0.001837118 0.002561199 -0.001687027 7 1 -0.000300383 -0.000299809 0.000429965 8 1 -0.000177876 -0.000749808 0.000271109 9 6 -0.001837118 -0.002561199 0.001687027 10 1 0.000300383 0.000299809 -0.000429965 11 1 0.000177876 0.000749808 -0.000271109 12 6 0.001026415 0.000066777 -0.001786243 13 1 -0.000742233 -0.000181249 -0.000015896 14 6 0.000584581 0.000085354 0.000978191 15 1 0.000335452 -0.000056430 0.000293359 16 1 0.000595629 0.000159744 0.000042237 ------------------------------------------------------------------- Cartesian Forces: Max 0.002561199 RMS 0.000925012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001979477 RMS 0.000581122 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.55D-01 RLast= 1.13D-01 DXMaxT set to 3.38D-01 Eigenvalues --- 0.00230 0.00645 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04090 0.05360 0.05417 0.09242 0.09252 Eigenvalues --- 0.12787 0.12804 0.15917 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21839 0.21955 Eigenvalues --- 0.22001 0.22002 0.27339 0.30859 0.31459 Eigenvalues --- 0.34858 0.35327 0.35392 0.35426 0.36367 Eigenvalues --- 0.36370 0.36648 0.36699 0.36807 0.37723 Eigenvalues --- 0.62904 0.671091000.000001000.000001000.00000 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=-9.83857673D-05. Quartic linear search produced a step of -0.01861. Iteration 1 RMS(Cart)= 0.00889913 RMS(Int)= 0.00003423 Iteration 2 RMS(Cart)= 0.00004713 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05755 R2 2.05539 -0.00051 -0.00050 -0.00032 -0.00082 2.05457 R3 2.52250 -0.00198 -0.00066 -0.00171 -0.00237 2.52013 R4 2.06298 0.00001 -0.00052 0.00112 0.00060 2.06358 R5 2.84979 -0.00184 0.00003 -0.00580 -0.00577 2.84401 R6 2.07291 0.00044 -0.00043 0.00210 0.00168 2.07459 R7 2.07507 0.00058 -0.00044 0.00253 0.00209 2.07717 R8 2.93472 -0.00154 -0.00001 -0.00550 -0.00551 2.92921 R9 2.07291 0.00044 -0.00043 0.00210 0.00168 2.07459 R10 2.07507 0.00058 -0.00044 0.00253 0.00209 2.07717 R11 2.84979 -0.00184 0.00003 -0.00580 -0.00577 2.84401 R12 2.06298 0.00001 -0.00052 0.00112 0.00060 2.06358 R13 2.52250 -0.00198 -0.00066 -0.00171 -0.00237 2.52013 R14 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05755 R15 2.05539 -0.00051 -0.00050 -0.00032 -0.00082 2.05457 A1 2.02930 0.00044 0.00001 0.00265 0.00266 2.03196 A2 2.12486 -0.00025 0.00003 -0.00158 -0.00155 2.12331 A3 2.12902 -0.00019 -0.00004 -0.00108 -0.00112 2.12789 A4 2.08338 -0.00077 0.00010 -0.00490 -0.00480 2.07858 A5 2.18558 0.00002 -0.00013 0.00038 0.00025 2.18583 A6 2.01404 0.00075 0.00004 0.00457 0.00461 2.01865 A7 1.91506 0.00004 0.00008 0.00128 0.00136 1.91642 A8 1.91848 -0.00020 0.00002 -0.00108 -0.00106 1.91742 A9 1.95953 0.00035 -0.00030 0.00332 0.00302 1.96255 A10 1.87023 -0.00024 0.00018 -0.00538 -0.00520 1.86502 A11 1.91212 -0.00010 -0.00005 0.00027 0.00022 1.91234 A12 1.88608 0.00013 0.00009 0.00116 0.00125 1.88733 A13 1.91212 -0.00010 -0.00005 0.00027 0.00022 1.91234 A14 1.88608 0.00013 0.00009 0.00116 0.00125 1.88733 A15 1.95953 0.00035 -0.00030 0.00332 0.00302 1.96255 A16 1.87023 -0.00024 0.00018 -0.00538 -0.00520 1.86502 A17 1.91506 0.00004 0.00008 0.00128 0.00136 1.91642 A18 1.91848 -0.00020 0.00002 -0.00108 -0.00106 1.91742 A19 2.01404 0.00075 0.00004 0.00457 0.00461 2.01865 A20 2.18558 0.00002 -0.00013 0.00038 0.00025 2.18583 A21 2.08338 -0.00077 0.00010 -0.00490 -0.00480 2.07858 A22 2.12486 -0.00025 0.00003 -0.00158 -0.00155 2.12331 A23 2.12902 -0.00019 -0.00004 -0.00108 -0.00112 2.12789 A24 2.02930 0.00044 0.00001 0.00265 0.00266 2.03196 D1 -3.14107 -0.00001 -0.00001 0.00035 0.00034 -3.14074 D2 0.02263 -0.00008 -0.00008 -0.00307 -0.00314 0.01949 D3 -0.00320 -0.00010 0.00000 -0.00248 -0.00249 -0.00569 D4 -3.12267 -0.00017 -0.00006 -0.00591 -0.00597 -3.12864 D5 -0.11783 -0.00005 -0.00001 0.01421 0.01420 -0.10362 D6 -2.17028 0.00035 -0.00029 0.02065 0.02036 -2.14992 D7 2.01289 0.00010 -0.00022 0.01773 0.01751 2.03041 D8 3.04510 -0.00010 -0.00007 0.01101 0.01093 3.05604 D9 0.99265 0.00029 -0.00035 0.01745 0.01709 1.00974 D10 -1.10736 0.00004 -0.00028 0.01453 0.01424 -1.09312 D11 1.00920 -0.00022 0.00014 -0.00408 -0.00394 1.00526 D12 -1.02292 0.00005 -0.00010 0.00154 0.00144 -1.02148 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.10948 0.00027 -0.00024 0.00562 0.00538 1.11486 D16 -1.00920 0.00022 -0.00014 0.00408 0.00394 -1.00526 D17 -1.10948 -0.00027 0.00024 -0.00562 -0.00538 -1.11486 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02292 -0.00005 0.00010 -0.00154 -0.00144 1.02148 D20 1.10736 -0.00004 0.00028 -0.01453 -0.01424 1.09312 D21 -2.01289 -0.00010 0.00022 -0.01773 -0.01751 -2.03041 D22 -3.04510 0.00010 0.00007 -0.01101 -0.01093 -3.05604 D23 0.11783 0.00005 0.00001 -0.01421 -0.01420 0.10362 D24 -0.99265 -0.00029 0.00035 -0.01745 -0.01709 -1.00974 D25 2.17028 -0.00035 0.00029 -0.02065 -0.02036 2.14992 D26 -0.02263 0.00008 0.00008 0.00307 0.00314 -0.01949 D27 3.12267 0.00017 0.00006 0.00591 0.00597 3.12864 D28 3.14107 0.00001 0.00001 -0.00035 -0.00034 3.14074 D29 0.00320 0.00010 0.00000 0.00248 0.00249 0.00569 Item Value Threshold Converged? Maximum Force 0.001979 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.024263 0.001800 NO RMS Displacement 0.008900 0.001200 NO Predicted change in Energy=-5.083202D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029414 -0.012277 0.005570 2 1 0 0.033757 -0.025577 1.094289 3 1 0 1.001065 -0.017337 -0.482218 4 6 0 -1.108522 0.002028 -0.689686 5 1 0 -1.064043 0.014292 -1.780710 6 6 0 -2.490165 0.025787 -0.093460 7 1 0 -2.426212 -0.077205 0.997651 8 1 0 -3.070364 -0.832331 -0.461179 9 6 0 -3.265662 1.320192 -0.448201 10 1 0 -3.329615 1.423184 -1.539312 11 1 0 -2.685463 2.178310 -0.080481 12 6 0 -4.647305 1.343951 0.148026 13 1 0 -4.691784 1.331687 1.239049 14 6 0 -5.785241 1.358256 -0.547230 15 1 0 -5.789584 1.371556 -1.635949 16 1 0 -6.756892 1.363316 -0.059443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088809 0.000000 3 H 1.087229 1.849629 0.000000 4 C 1.333598 2.118520 2.119852 0.000000 5 H 2.094552 3.077721 2.439621 1.091999 0.000000 6 C 2.521811 2.789904 3.513072 1.504987 2.209246 7 H 2.649253 2.462407 3.733607 2.142357 3.095669 8 H 3.240212 3.564534 4.152252 2.144107 2.546224 9 C 3.583143 3.882851 4.471588 2.539513 2.885842 10 H 3.966142 4.510768 4.684799 2.770343 2.678818 11 H 3.489503 3.692067 4.309611 2.755735 3.194175 12 C 4.871483 4.968235 5.844176 3.876275 4.281096 13 H 5.061366 4.918725 6.098455 4.281096 4.900508 14 C 5.999514 6.202444 6.924625 4.871483 5.061366 15 H 6.202444 6.581601 7.026594 4.968235 4.918725 16 H 6.924625 7.026594 7.891187 5.844176 6.098455 6 7 8 9 10 6 C 0.000000 7 H 1.097825 0.000000 8 H 1.099189 1.764465 0.000000 9 C 1.550072 2.178964 2.161404 0.000000 10 H 2.178964 3.082772 2.513350 1.097825 0.000000 11 H 2.161404 2.513350 3.058928 1.099189 1.764465 12 C 2.539513 2.770343 2.755735 1.504987 2.142357 13 H 2.885842 2.678818 3.194175 2.209246 3.095669 14 C 3.583143 3.966142 3.489503 2.521811 2.649253 15 H 3.882851 4.510768 3.692067 2.789904 2.462407 16 H 4.471588 4.684799 4.309611 3.513072 3.733607 11 12 13 14 15 11 H 0.000000 12 C 2.144107 0.000000 13 H 2.546224 1.091999 0.000000 14 C 3.240212 1.333598 2.094552 0.000000 15 H 3.564534 2.118520 3.077721 1.088809 0.000000 16 H 4.152252 2.119852 2.439621 1.087229 1.849629 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.907328 -0.685266 0.276400 2 1 0 2.911670 -0.698566 1.365119 3 1 0 3.878978 -0.690327 -0.211388 4 6 0 1.769392 -0.670961 -0.418856 5 1 0 1.813871 -0.658698 -1.509879 6 6 0 0.387749 -0.647203 0.177370 7 1 0 0.451702 -0.750194 1.268482 8 1 0 -0.192451 -1.505321 -0.190349 9 6 0 -0.387749 0.647203 -0.177370 10 1 0 -0.451702 0.750194 -1.268482 11 1 0 0.192451 1.505321 0.190349 12 6 0 -1.769392 0.670961 0.418856 13 1 0 -1.813871 0.658698 1.509879 14 6 0 -2.907328 0.685266 -0.276400 15 1 0 -2.911670 0.698566 -1.365119 16 1 0 -3.878978 0.690327 0.211388 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0073614 1.3409699 1.3221273 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5680483203 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611682894 A.U. after 9 cycles Convg = 0.6769D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229724 -0.000196630 -0.000057073 2 1 -0.000050469 0.000070285 -0.000190068 3 1 -0.000250857 -0.000031410 0.000046404 4 6 -0.000332269 -0.000096600 0.000299535 5 1 0.000158458 0.000143564 0.000138147 6 6 0.000391603 0.000886780 -0.000546838 7 1 -0.000047465 -0.000088783 -0.000014784 8 1 -0.000012500 -0.000200472 0.000183707 9 6 -0.000391603 -0.000886780 0.000546838 10 1 0.000047465 0.000088783 0.000014784 11 1 0.000012500 0.000200472 -0.000183707 12 6 0.000332269 0.000096600 -0.000299535 13 1 -0.000158458 -0.000143564 -0.000138147 14 6 -0.000229724 0.000196630 0.000057073 15 1 0.000050469 -0.000070285 0.000190068 16 1 0.000250857 0.000031410 -0.000046404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000886780 RMS 0.000274002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000403162 RMS 0.000141466 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.32D+00 RLast= 5.99D-02 DXMaxT set to 3.38D-01 Eigenvalues --- 0.00230 0.00472 0.00648 0.01703 0.01707 Eigenvalues --- 0.03146 0.03198 0.03198 0.03223 0.04059 Eigenvalues --- 0.04060 0.04986 0.05405 0.09176 0.09290 Eigenvalues --- 0.12812 0.12882 0.15557 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16034 0.21292 0.21947 Eigenvalues --- 0.22000 0.22023 0.27205 0.31459 0.31835 Eigenvalues --- 0.35050 0.35327 0.35426 0.35476 0.36367 Eigenvalues --- 0.36429 0.36648 0.36713 0.36807 0.37323 Eigenvalues --- 0.62904 0.681431000.000001000.000001000.00000 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=-1.54785106D-05. Quartic linear search produced a step of 0.50441. Iteration 1 RMS(Cart)= 0.01124327 RMS(Int)= 0.00004494 Iteration 2 RMS(Cart)= 0.00006346 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05755 -0.00019 -0.00013 -0.00040 -0.00053 2.05702 R2 2.05457 -0.00024 -0.00042 -0.00040 -0.00082 2.05375 R3 2.52013 -0.00017 -0.00119 0.00085 -0.00034 2.51979 R4 2.06358 -0.00013 0.00030 -0.00043 -0.00013 2.06345 R5 2.84401 -0.00031 -0.00291 0.00054 -0.00237 2.84164 R6 2.07459 -0.00001 0.00085 -0.00038 0.00047 2.07506 R7 2.07717 0.00010 0.00106 -0.00004 0.00101 2.07818 R8 2.92921 -0.00040 -0.00278 -0.00025 -0.00303 2.92618 R9 2.07459 -0.00001 0.00085 -0.00038 0.00047 2.07506 R10 2.07717 0.00010 0.00106 -0.00004 0.00101 2.07818 R11 2.84401 -0.00031 -0.00291 0.00054 -0.00237 2.84164 R12 2.06358 -0.00013 0.00030 -0.00043 -0.00013 2.06345 R13 2.52013 -0.00017 -0.00119 0.00085 -0.00034 2.51979 R14 2.05755 -0.00019 -0.00013 -0.00040 -0.00053 2.05702 R15 2.05457 -0.00024 -0.00042 -0.00040 -0.00082 2.05375 A1 2.03196 0.00008 0.00134 -0.00017 0.00118 2.03314 A2 2.12331 -0.00002 -0.00078 0.00038 -0.00041 2.12290 A3 2.12789 -0.00007 -0.00057 -0.00020 -0.00076 2.12713 A4 2.07858 -0.00025 -0.00242 -0.00045 -0.00288 2.07570 A5 2.18583 0.00016 0.00013 0.00109 0.00122 2.18704 A6 2.01865 0.00009 0.00232 -0.00064 0.00169 2.02033 A7 1.91642 -0.00011 0.00068 -0.00107 -0.00039 1.91603 A8 1.91742 -0.00010 -0.00053 -0.00011 -0.00065 1.91677 A9 1.96255 0.00033 0.00152 0.00213 0.00365 1.96620 A10 1.86502 -0.00007 -0.00262 -0.00137 -0.00400 1.86103 A11 1.91234 -0.00003 0.00011 0.00043 0.00053 1.91287 A12 1.88733 -0.00004 0.00063 -0.00016 0.00047 1.88780 A13 1.91234 -0.00003 0.00011 0.00043 0.00053 1.91287 A14 1.88733 -0.00004 0.00063 -0.00016 0.00047 1.88780 A15 1.96255 0.00033 0.00152 0.00213 0.00365 1.96620 A16 1.86502 -0.00007 -0.00262 -0.00137 -0.00400 1.86103 A17 1.91642 -0.00011 0.00068 -0.00107 -0.00039 1.91603 A18 1.91742 -0.00010 -0.00053 -0.00011 -0.00065 1.91677 A19 2.01865 0.00009 0.00232 -0.00064 0.00169 2.02033 A20 2.18583 0.00016 0.00013 0.00109 0.00122 2.18704 A21 2.07858 -0.00025 -0.00242 -0.00045 -0.00288 2.07570 A22 2.12331 -0.00002 -0.00078 0.00038 -0.00041 2.12290 A23 2.12789 -0.00007 -0.00057 -0.00020 -0.00076 2.12713 A24 2.03196 0.00008 0.00134 -0.00017 0.00118 2.03314 D1 -3.14074 -0.00005 0.00017 -0.00215 -0.00198 3.14047 D2 0.01949 -0.00007 -0.00159 -0.00239 -0.00398 0.01551 D3 -0.00569 -0.00002 -0.00126 0.00039 -0.00087 -0.00655 D4 -3.12864 -0.00004 -0.00301 0.00015 -0.00286 -3.13151 D5 -0.10362 -0.00002 0.00716 0.01108 0.01825 -0.08537 D6 -2.14992 0.00019 0.01027 0.01345 0.02373 -2.12619 D7 2.03041 0.00009 0.00883 0.01233 0.02116 2.05157 D8 3.05604 -0.00004 0.00552 0.01084 0.01635 3.07239 D9 1.00974 0.00017 0.00862 0.01321 0.02183 1.03157 D10 -1.09312 0.00007 0.00718 0.01208 0.01927 -1.07385 D11 1.00526 -0.00006 -0.00199 -0.00039 -0.00238 1.00287 D12 -1.02148 0.00006 0.00073 0.00110 0.00183 -1.01965 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.11486 0.00011 0.00271 0.00149 0.00421 1.11907 D16 -1.00526 0.00006 0.00199 0.00039 0.00238 -1.00287 D17 -1.11486 -0.00011 -0.00271 -0.00149 -0.00421 -1.11907 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02148 -0.00006 -0.00073 -0.00110 -0.00183 1.01965 D20 1.09312 -0.00007 -0.00718 -0.01208 -0.01927 1.07385 D21 -2.03041 -0.00009 -0.00883 -0.01233 -0.02116 -2.05157 D22 -3.05604 0.00004 -0.00552 -0.01084 -0.01635 -3.07239 D23 0.10362 0.00002 -0.00716 -0.01108 -0.01825 0.08537 D24 -1.00974 -0.00017 -0.00862 -0.01321 -0.02183 -1.03157 D25 2.14992 -0.00019 -0.01027 -0.01345 -0.02373 2.12619 D26 -0.01949 0.00007 0.00159 0.00239 0.00398 -0.01551 D27 3.12864 0.00004 0.00301 -0.00015 0.00286 3.13151 D28 3.14074 0.00005 -0.00017 0.00215 0.00198 -3.14047 D29 0.00569 0.00002 0.00126 -0.00039 0.00087 0.00655 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.029586 0.001800 NO RMS Displacement 0.011236 0.001200 NO Predicted change in Energy=-1.650289D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033757 -0.018052 0.006211 2 1 0 0.039588 -0.039372 1.094516 3 1 0 1.003713 -0.024213 -0.483970 4 6 0 -1.105205 0.008074 -0.686672 5 1 0 -1.059516 0.029948 -1.777427 6 6 0 -2.485252 0.030719 -0.089875 7 1 0 -2.419561 -0.065513 1.001998 8 1 0 -3.060717 -0.835265 -0.448073 9 6 0 -3.270575 1.315260 -0.451786 10 1 0 -3.336266 1.411492 -1.543658 11 1 0 -2.695110 2.181244 -0.093587 12 6 0 -4.650622 1.337905 0.145012 13 1 0 -4.696311 1.316031 1.235767 14 6 0 -5.789584 1.364032 -0.547871 15 1 0 -5.795415 1.385351 -1.636177 16 1 0 -6.759540 1.370192 -0.057691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088530 0.000000 3 H 1.086798 1.849698 0.000000 4 C 1.333418 2.117885 2.118883 0.000000 5 H 2.092585 3.075857 2.435750 1.091931 0.000000 6 C 2.521313 2.789716 3.511582 1.503732 2.209198 7 H 2.648134 2.461028 3.732105 2.141157 3.095810 8 H 3.232643 3.553156 4.144717 2.142937 2.553543 9 C 3.592505 3.896570 4.479371 2.540223 2.880648 10 H 3.975267 4.523424 4.692506 2.771578 2.673369 11 H 3.506220 3.717701 4.324087 2.757212 3.184110 12 C 4.878657 4.979611 5.849999 3.876871 4.278150 13 H 5.066076 4.928064 6.102788 4.278150 4.894857 14 C 6.010696 6.216609 6.933988 4.878657 5.066076 15 H 6.216609 6.598014 7.038650 4.979611 4.928064 16 H 6.933988 7.038650 7.898998 5.849999 6.102788 6 7 8 9 10 6 C 0.000000 7 H 1.098072 0.000000 8 H 1.099725 1.762471 0.000000 9 C 1.548469 2.178129 2.160743 0.000000 10 H 2.178129 3.082574 2.514787 1.098072 0.000000 11 H 2.160743 2.514787 3.059192 1.099725 1.762471 12 C 2.540223 2.771578 2.757212 1.503732 2.141157 13 H 2.880648 2.673369 3.184110 2.209198 3.095810 14 C 3.592505 3.975267 3.506220 2.521313 2.648134 15 H 3.896570 4.523424 3.717701 2.789716 2.461028 16 H 4.479371 4.692506 4.324087 3.511582 3.732105 11 12 13 14 15 11 H 0.000000 12 C 2.142937 0.000000 13 H 2.553543 1.091931 0.000000 14 C 3.232643 1.333418 2.092585 0.000000 15 H 3.553156 2.117885 3.075857 1.088530 0.000000 16 H 4.144717 2.118883 2.435750 1.086798 1.849698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.911670 -0.691042 0.277041 2 1 0 2.917502 -0.712362 1.365347 3 1 0 3.881626 -0.697203 -0.213140 4 6 0 1.772709 -0.664915 -0.415842 5 1 0 1.818397 -0.643041 -1.506597 6 6 0 0.392661 -0.642270 0.180955 7 1 0 0.458353 -0.738503 1.272828 8 1 0 -0.182803 -1.508254 -0.177243 9 6 0 -0.392661 0.642270 -0.180955 10 1 0 -0.458353 0.738503 -1.272828 11 1 0 0.182803 1.508254 0.177243 12 6 0 -1.772709 0.664915 0.415842 13 1 0 -1.818397 0.643041 1.506597 14 6 0 -2.911670 0.691042 -0.277041 15 1 0 -2.917502 0.712362 -1.365347 16 1 0 -3.881626 0.697203 0.213140 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1703180 1.3375108 1.3178594 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5481323222 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611702011 A.U. after 9 cycles Convg = 0.6760D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010907 -0.000074805 0.000151537 2 1 0.000051499 0.000017403 0.000001291 3 1 0.000030139 -0.000029605 0.000001566 4 6 0.000218585 0.000086479 -0.000238712 5 1 -0.000100222 0.000044914 0.000028048 6 6 -0.000374182 -0.000144168 0.000206411 7 1 0.000041952 0.000068071 -0.000061396 8 1 0.000073204 0.000024705 0.000004067 9 6 0.000374182 0.000144168 -0.000206411 10 1 -0.000041952 -0.000068071 0.000061396 11 1 -0.000073204 -0.000024705 -0.000004067 12 6 -0.000218585 -0.000086479 0.000238712 13 1 0.000100222 -0.000044914 -0.000028048 14 6 -0.000010907 0.000074805 -0.000151537 15 1 -0.000051499 -0.000017403 -0.000001291 16 1 -0.000030139 0.000029605 -0.000001566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374182 RMS 0.000125509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000221145 RMS 0.000061568 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.16D+00 RLast= 7.17D-02 DXMaxT set to 3.38D-01 Eigenvalues --- 0.00230 0.00329 0.00648 0.01693 0.01704 Eigenvalues --- 0.03125 0.03198 0.03198 0.03225 0.04029 Eigenvalues --- 0.04032 0.05394 0.05407 0.09192 0.09332 Eigenvalues --- 0.12840 0.12909 0.15935 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16838 0.21789 0.21943 Eigenvalues --- 0.22000 0.22032 0.27216 0.31459 0.33597 Eigenvalues --- 0.35272 0.35327 0.35426 0.35764 0.36367 Eigenvalues --- 0.36512 0.36648 0.36748 0.36807 0.37472 Eigenvalues --- 0.62904 0.695031000.000001000.000001000.00000 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=-3.51673184D-06. Quartic linear search produced a step of 0.20322. Iteration 1 RMS(Cart)= 0.00532981 RMS(Int)= 0.00000950 Iteration 2 RMS(Cart)= 0.00001404 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05702 0.00000 -0.00011 0.00006 -0.00004 2.05698 R2 2.05375 0.00003 -0.00017 0.00014 -0.00003 2.05372 R3 2.51979 0.00016 -0.00007 0.00018 0.00011 2.51990 R4 2.06345 -0.00003 -0.00003 0.00000 -0.00003 2.06342 R5 2.84164 0.00022 -0.00048 0.00060 0.00012 2.84176 R6 2.07506 -0.00007 0.00009 -0.00010 -0.00001 2.07505 R7 2.07818 -0.00006 0.00021 -0.00011 0.00010 2.07828 R8 2.92618 -0.00001 -0.00062 -0.00014 -0.00076 2.92543 R9 2.07506 -0.00007 0.00009 -0.00010 -0.00001 2.07505 R10 2.07818 -0.00006 0.00021 -0.00011 0.00010 2.07828 R11 2.84164 0.00022 -0.00048 0.00060 0.00012 2.84176 R12 2.06345 -0.00003 -0.00003 0.00000 -0.00003 2.06342 R13 2.51979 0.00016 -0.00007 0.00018 0.00011 2.51990 R14 2.05702 0.00000 -0.00011 0.00006 -0.00004 2.05698 R15 2.05375 0.00003 -0.00017 0.00014 -0.00003 2.05372 A1 2.03314 -0.00005 0.00024 -0.00024 0.00000 2.03314 A2 2.12290 0.00006 -0.00008 0.00037 0.00029 2.12319 A3 2.12713 -0.00002 -0.00015 -0.00013 -0.00029 2.12684 A4 2.07570 0.00011 -0.00058 0.00069 0.00011 2.07581 A5 2.18704 -0.00001 0.00025 -0.00013 0.00011 2.18716 A6 2.02033 -0.00010 0.00034 -0.00054 -0.00019 2.02014 A7 1.91603 -0.00001 -0.00008 -0.00010 -0.00018 1.91584 A8 1.91677 -0.00001 -0.00013 -0.00034 -0.00048 1.91629 A9 1.96620 -0.00004 0.00074 -0.00050 0.00024 1.96644 A10 1.86103 0.00002 -0.00081 0.00060 -0.00021 1.86081 A11 1.91287 0.00002 0.00011 0.00014 0.00025 1.91312 A12 1.88780 0.00003 0.00010 0.00027 0.00036 1.88817 A13 1.91287 0.00002 0.00011 0.00014 0.00025 1.91312 A14 1.88780 0.00003 0.00010 0.00027 0.00036 1.88817 A15 1.96620 -0.00004 0.00074 -0.00050 0.00024 1.96644 A16 1.86103 0.00002 -0.00081 0.00060 -0.00021 1.86081 A17 1.91603 -0.00001 -0.00008 -0.00010 -0.00018 1.91584 A18 1.91677 -0.00001 -0.00013 -0.00034 -0.00048 1.91629 A19 2.02033 -0.00010 0.00034 -0.00054 -0.00019 2.02014 A20 2.18704 -0.00001 0.00025 -0.00013 0.00011 2.18716 A21 2.07570 0.00011 -0.00058 0.00069 0.00011 2.07581 A22 2.12290 0.00006 -0.00008 0.00037 0.00029 2.12319 A23 2.12713 -0.00002 -0.00015 -0.00013 -0.00029 2.12684 A24 2.03314 -0.00005 0.00024 -0.00024 0.00000 2.03314 D1 3.14047 0.00000 -0.00040 0.00046 0.00006 3.14053 D2 0.01551 -0.00003 -0.00081 -0.00117 -0.00198 0.01353 D3 -0.00655 -0.00001 -0.00018 -0.00014 -0.00032 -0.00687 D4 -3.13151 -0.00003 -0.00058 -0.00178 -0.00236 -3.13387 D5 -0.08537 0.00005 0.00371 0.00643 0.01014 -0.07523 D6 -2.12619 0.00004 0.00482 0.00597 0.01079 -2.11541 D7 2.05157 0.00005 0.00430 0.00619 0.01050 2.06207 D8 3.07239 0.00003 0.00332 0.00483 0.00815 3.08054 D9 1.03157 0.00002 0.00444 0.00437 0.00880 1.04037 D10 -1.07385 0.00002 0.00392 0.00459 0.00851 -1.06534 D11 1.00287 0.00002 -0.00048 0.00037 -0.00011 1.00276 D12 -1.01965 -0.00003 0.00037 -0.00056 -0.00019 -1.01984 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.11907 -0.00005 0.00086 -0.00094 -0.00008 1.11899 D16 -1.00287 -0.00002 0.00048 -0.00037 0.00011 -1.00276 D17 -1.11907 0.00005 -0.00086 0.00094 0.00008 -1.11899 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.01965 0.00003 -0.00037 0.00056 0.00019 1.01984 D20 1.07385 -0.00002 -0.00392 -0.00459 -0.00851 1.06534 D21 -2.05157 -0.00005 -0.00430 -0.00619 -0.01050 -2.06207 D22 -3.07239 -0.00003 -0.00332 -0.00483 -0.00815 -3.08054 D23 0.08537 -0.00005 -0.00371 -0.00643 -0.01014 0.07523 D24 -1.03157 -0.00002 -0.00444 -0.00437 -0.00880 -1.04037 D25 2.12619 -0.00004 -0.00482 -0.00597 -0.01079 2.11541 D26 -0.01551 0.00003 0.00081 0.00117 0.00198 -0.01353 D27 3.13151 0.00003 0.00058 0.00178 0.00236 3.13387 D28 -3.14047 0.00000 0.00040 -0.00046 -0.00006 -3.14053 D29 0.00655 0.00001 0.00018 0.00014 0.00032 0.00687 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.014226 0.001800 NO RMS Displacement 0.005329 0.001200 NO Predicted change in Energy=-2.322638D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035769 -0.020461 0.006646 2 1 0 0.042560 -0.046194 1.094829 3 1 0 1.005230 -0.027459 -0.484471 4 6 0 -1.103618 0.011370 -0.685407 5 1 0 -1.058696 0.037476 -1.776087 6 6 0 -2.483393 0.032698 -0.087774 7 1 0 -2.416562 -0.059471 1.004376 8 1 0 -3.056311 -0.836556 -0.442278 9 6 0 -3.272434 1.313281 -0.453886 10 1 0 -3.339265 1.405450 -1.546036 11 1 0 -2.699516 2.182535 -0.099383 12 6 0 -4.652209 1.334609 0.143746 13 1 0 -4.697130 1.308503 1.234427 14 6 0 -5.791596 1.366440 -0.548307 15 1 0 -5.798387 1.392174 -1.636489 16 1 0 -6.761057 1.373439 -0.057189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088508 0.000000 3 H 1.086784 1.849668 0.000000 4 C 1.333474 2.118083 2.118756 0.000000 5 H 2.092690 3.076024 2.435628 1.091917 0.000000 6 C 2.521492 2.790200 3.511621 1.503795 2.209114 7 H 2.647813 2.460820 3.731802 2.141075 3.095831 8 H 3.229319 3.548291 4.141562 2.142685 2.556060 9 C 3.596549 3.903316 4.482960 2.540144 2.876895 10 H 3.979309 4.529700 4.696253 2.771689 2.669320 11 H 3.513718 3.729927 4.330995 2.757584 3.178821 12 C 4.881818 4.985181 5.852905 3.876977 4.275704 13 H 5.066945 4.931466 6.103796 4.275704 4.890491 14 C 6.015783 6.223569 6.938579 4.881818 5.066945 15 H 6.223569 6.606486 7.044978 4.985181 4.931466 16 H 6.938579 7.044978 7.903183 5.852905 6.103796 6 7 8 9 10 6 C 0.000000 7 H 1.098068 0.000000 8 H 1.099777 1.762370 0.000000 9 C 1.548068 2.177957 2.160704 0.000000 10 H 2.177957 3.082528 2.514943 1.098068 0.000000 11 H 2.160704 2.514943 3.059378 1.099777 1.762370 12 C 2.540144 2.771689 2.757584 1.503795 2.141075 13 H 2.876895 2.669320 3.178821 2.209114 3.095831 14 C 3.596549 3.979309 3.513718 2.521492 2.647813 15 H 3.903316 4.529700 3.729927 2.790200 2.460820 16 H 4.482960 4.696253 4.330995 3.511621 3.731802 11 12 13 14 15 11 H 0.000000 12 C 2.142685 0.000000 13 H 2.556060 1.091917 0.000000 14 C 3.229319 1.333474 2.092690 0.000000 15 H 3.548291 2.118083 3.076024 1.088508 0.000000 16 H 4.141562 2.118756 2.435628 1.086784 1.849668 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.913682 -0.693450 0.277477 2 1 0 2.920474 -0.719184 1.365659 3 1 0 3.883144 -0.700449 -0.213641 4 6 0 1.774295 -0.661619 -0.414576 5 1 0 1.819217 -0.635514 -1.505257 6 6 0 0.394520 -0.640291 0.183056 7 1 0 0.461352 -0.732460 1.275206 8 1 0 -0.178397 -1.509546 -0.171447 9 6 0 -0.394520 0.640291 -0.183056 10 1 0 -0.461352 0.732460 -1.275206 11 1 0 0.178397 1.509546 0.171447 12 6 0 -1.774295 0.661619 0.414576 13 1 0 -1.819217 0.635514 1.505257 14 6 0 -2.913682 0.693450 -0.277477 15 1 0 -2.920474 0.719184 -1.365659 16 1 0 -3.883144 0.700449 0.213641 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2356934 1.3359986 1.3159223 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5203442410 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.611705149 A.U. after 8 cycles Convg = 0.4556D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041322 -0.000054218 0.000065596 2 1 0.000031966 0.000013601 0.000007854 3 1 0.000048101 0.000006384 0.000008382 4 6 0.000239783 -0.000000062 -0.000151690 5 1 -0.000082486 0.000027660 0.000017165 6 6 -0.000266685 -0.000178917 0.000198106 7 1 0.000034376 0.000054572 -0.000053122 8 1 0.000051062 0.000045407 -0.000015189 9 6 0.000266685 0.000178917 -0.000198106 10 1 -0.000034376 -0.000054572 0.000053122 11 1 -0.000051062 -0.000045407 0.000015189 12 6 -0.000239783 0.000000062 0.000151690 13 1 0.000082486 -0.000027660 -0.000017165 14 6 0.000041322 0.000054218 -0.000065596 15 1 -0.000031966 -0.000013601 -0.000007854 16 1 -0.000048101 -0.000006384 -0.000008382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266685 RMS 0.000103133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000207037 RMS 0.000049645 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 1 2 3 4 5 Trust test= 1.35D+00 RLast= 3.34D-02 DXMaxT set to 3.38D-01 Eigenvalues --- 0.00230 0.00237 0.00648 0.01704 0.01747 Eigenvalues --- 0.03137 0.03198 0.03198 0.03297 0.04027 Eigenvalues --- 0.04029 0.05353 0.05392 0.09191 0.09336 Eigenvalues --- 0.12842 0.12908 0.15986 0.15999 0.16000 Eigenvalues --- 0.16000 0.16028 0.16225 0.21789 0.21942 Eigenvalues --- 0.22000 0.22069 0.27543 0.31459 0.32622 Eigenvalues --- 0.35119 0.35327 0.35426 0.35455 0.36367 Eigenvalues --- 0.36417 0.36648 0.36707 0.36807 0.37803 Eigenvalues --- 0.62904 0.685511000.000001000.000001000.00000 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=-8.07106493D-07. Quartic linear search produced a step of 0.53173. Iteration 1 RMS(Cart)= 0.00312878 RMS(Int)= 0.00000336 Iteration 2 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05698 0.00001 -0.00002 0.00000 -0.00002 2.05696 R2 2.05372 0.00004 -0.00001 0.00010 0.00008 2.05381 R3 2.51990 0.00007 0.00006 -0.00002 0.00003 2.51994 R4 2.06342 -0.00002 -0.00001 -0.00005 -0.00007 2.06336 R5 2.84176 0.00021 0.00006 0.00057 0.00064 2.84240 R6 2.07505 -0.00006 0.00000 -0.00015 -0.00015 2.07489 R7 2.07828 -0.00006 0.00005 -0.00017 -0.00011 2.07817 R8 2.92543 0.00009 -0.00040 0.00042 0.00002 2.92544 R9 2.07505 -0.00006 0.00000 -0.00015 -0.00015 2.07489 R10 2.07828 -0.00006 0.00005 -0.00017 -0.00011 2.07817 R11 2.84176 0.00021 0.00006 0.00057 0.00064 2.84240 R12 2.06342 -0.00002 -0.00001 -0.00005 -0.00007 2.06336 R13 2.51990 0.00007 0.00006 -0.00002 0.00003 2.51994 R14 2.05698 0.00001 -0.00002 0.00000 -0.00002 2.05696 R15 2.05372 0.00004 -0.00001 0.00010 0.00008 2.05381 A1 2.03314 -0.00004 0.00000 -0.00021 -0.00021 2.03293 A2 2.12319 0.00003 0.00015 0.00005 0.00020 2.12339 A3 2.12684 0.00001 -0.00015 0.00017 0.00002 2.12686 A4 2.07581 0.00009 0.00006 0.00046 0.00052 2.07633 A5 2.18716 -0.00001 0.00006 -0.00007 -0.00001 2.18715 A6 2.02014 -0.00008 -0.00010 -0.00041 -0.00051 2.01963 A7 1.91584 -0.00001 -0.00010 -0.00011 -0.00021 1.91563 A8 1.91629 -0.00001 -0.00025 -0.00015 -0.00041 1.91588 A9 1.96644 -0.00002 0.00013 -0.00020 -0.00007 1.96637 A10 1.86081 0.00003 -0.00011 0.00053 0.00041 1.86122 A11 1.91312 0.00001 0.00013 0.00000 0.00013 1.91325 A12 1.88817 0.00001 0.00019 -0.00001 0.00018 1.88835 A13 1.91312 0.00001 0.00013 0.00000 0.00013 1.91325 A14 1.88817 0.00001 0.00019 -0.00001 0.00018 1.88835 A15 1.96644 -0.00002 0.00013 -0.00020 -0.00007 1.96637 A16 1.86081 0.00003 -0.00011 0.00053 0.00041 1.86122 A17 1.91584 -0.00001 -0.00010 -0.00011 -0.00021 1.91563 A18 1.91629 -0.00001 -0.00025 -0.00015 -0.00041 1.91588 A19 2.02014 -0.00008 -0.00010 -0.00041 -0.00051 2.01963 A20 2.18716 -0.00001 0.00006 -0.00007 -0.00001 2.18715 A21 2.07581 0.00009 0.00006 0.00046 0.00052 2.07633 A22 2.12319 0.00003 0.00015 0.00005 0.00020 2.12339 A23 2.12684 0.00001 -0.00015 0.00017 0.00002 2.12686 A24 2.03314 -0.00004 0.00000 -0.00021 -0.00021 2.03293 D1 3.14053 -0.00001 0.00003 -0.00076 -0.00072 3.13980 D2 0.01353 -0.00001 -0.00105 0.00014 -0.00092 0.01262 D3 -0.00687 0.00001 -0.00017 0.00023 0.00006 -0.00681 D4 -3.13387 0.00001 -0.00126 0.00112 -0.00013 -3.13400 D5 -0.07523 0.00002 0.00539 0.00054 0.00594 -0.06930 D6 -2.11541 0.00000 0.00574 0.00006 0.00580 -2.10961 D7 2.06207 0.00001 0.00558 0.00032 0.00590 2.06796 D8 3.08054 0.00003 0.00434 0.00141 0.00574 3.08628 D9 1.04037 0.00001 0.00468 0.00092 0.00560 1.04597 D10 -1.06534 0.00002 0.00452 0.00118 0.00570 -1.05964 D11 1.00276 0.00002 -0.00006 0.00029 0.00023 1.00299 D12 -1.01984 -0.00002 -0.00010 -0.00033 -0.00043 -1.02027 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 1.11899 -0.00004 -0.00004 -0.00062 -0.00066 1.11833 D16 -1.00276 -0.00002 0.00006 -0.00029 -0.00023 -1.00299 D17 -1.11899 0.00004 0.00004 0.00062 0.00066 -1.11833 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.01984 0.00002 0.00010 0.00033 0.00043 1.02027 D20 1.06534 -0.00002 -0.00452 -0.00118 -0.00570 1.05964 D21 -2.06207 -0.00001 -0.00558 -0.00032 -0.00590 -2.06796 D22 -3.08054 -0.00003 -0.00434 -0.00141 -0.00574 -3.08628 D23 0.07523 -0.00002 -0.00539 -0.00054 -0.00594 0.06930 D24 -1.04037 -0.00001 -0.00468 -0.00092 -0.00560 -1.04597 D25 2.11541 0.00000 -0.00574 -0.00006 -0.00580 2.10961 D26 -0.01353 0.00001 0.00105 -0.00014 0.00092 -0.01262 D27 3.13387 -0.00001 0.00126 -0.00112 0.00013 3.13400 D28 -3.14053 0.00001 -0.00003 0.00076 0.00072 -3.13980 D29 0.00687 -0.00001 0.00017 -0.00023 -0.00006 0.00681 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.008570 0.001800 NO RMS Displacement 0.003128 0.001200 NO Predicted change in Energy=-8.438137D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036998 -0.022175 0.006882 2 1 0 0.044363 -0.050358 1.094988 3 1 0 1.006330 -0.028736 -0.484593 4 6 0 -1.102609 0.012829 -0.684692 5 1 0 -1.058603 0.042011 -1.775297 6 6 0 -2.482465 0.033666 -0.086384 7 1 0 -2.414811 -0.055764 1.005862 8 1 0 -3.053970 -0.837263 -0.438867 9 6 0 -3.273362 1.312314 -0.455276 10 1 0 -3.341016 1.401743 -1.547522 11 1 0 -2.701857 2.183242 -0.102794 12 6 0 -4.653218 1.333151 0.143031 13 1 0 -4.697224 1.303968 1.233636 14 6 0 -5.792825 1.368155 -0.548542 15 1 0 -5.800190 1.396337 -1.636648 16 1 0 -6.762157 1.374715 -0.057068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088495 0.000000 3 H 1.086828 1.849573 0.000000 4 C 1.333493 2.118206 2.118818 0.000000 5 H 2.092994 3.076296 2.436159 1.091883 0.000000 6 C 2.521807 2.790620 3.512001 1.504131 2.209045 7 H 2.647727 2.460794 3.731808 2.141156 3.095756 8 H 3.227560 3.545645 4.140271 2.142638 2.557471 9 C 3.599019 3.907364 4.484979 2.540367 2.874244 10 H 3.981795 4.533458 4.698458 2.772008 2.666489 11 H 3.518128 3.737027 4.334659 2.758060 3.175283 12 C 4.884012 4.988746 5.854839 3.877526 4.274141 13 H 5.067193 4.933160 6.104010 4.274141 4.887308 14 C 6.018999 6.227851 6.941463 4.884012 5.067193 15 H 6.227851 6.611623 7.048885 4.988746 4.933160 16 H 6.941463 7.048885 7.905811 5.854839 6.104010 6 7 8 9 10 6 C 0.000000 7 H 1.097987 0.000000 8 H 1.099718 1.762528 0.000000 9 C 1.548077 2.177997 2.160806 0.000000 10 H 2.177997 3.082523 2.514888 1.097987 0.000000 11 H 2.160806 2.514888 3.059474 1.099718 1.762528 12 C 2.540367 2.772008 2.758060 1.504131 2.141156 13 H 2.874244 2.666489 3.175283 2.209045 3.095756 14 C 3.599019 3.981795 3.518128 2.521807 2.647727 15 H 3.907364 4.533458 3.737027 2.790620 2.460794 16 H 4.484979 4.698458 4.334659 3.512001 3.731808 11 12 13 14 15 11 H 0.000000 12 C 2.142638 0.000000 13 H 2.557471 1.091883 0.000000 14 C 3.227560 1.333493 2.092994 0.000000 15 H 3.545645 2.118206 3.076296 1.088495 0.000000 16 H 4.140271 2.118818 2.436159 1.086828 1.849573 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.914912 -0.695165 0.277712 2 1 0 2.922276 -0.723347 1.365818 3 1 0 3.884244 -0.701725 -0.213762 4 6 0 1.775305 -0.660161 -0.413862 5 1 0 1.819311 -0.630978 -1.504467 6 6 0 0.395449 -0.639324 0.184446 7 1 0 0.463102 -0.728754 1.276692 8 1 0 -0.176057 -1.510253 -0.168036 9 6 0 -0.395449 0.639324 -0.184446 10 1 0 -0.463102 0.728754 -1.276692 11 1 0 0.176057 1.510253 0.168036 12 6 0 -1.775305 0.660161 0.413862 13 1 0 -1.819311 0.630978 1.504467 14 6 0 -2.914912 0.695165 -0.277712 15 1 0 -2.922276 0.723347 -1.365818 16 1 0 -3.884244 0.701725 0.213762 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2690846 1.3349721 1.3146614 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4918007593 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.611706074 A.U. after 7 cycles Convg = 0.7249D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020828 0.000005082 0.000003676 2 1 0.000006658 -0.000004858 0.000011915 3 1 0.000019806 -0.000007013 0.000007778 4 6 0.000069918 0.000021683 -0.000028828 5 1 -0.000026741 -0.000008601 -0.000001690 6 6 -0.000074920 -0.000076167 0.000059817 7 1 0.000009472 0.000017012 -0.000011976 8 1 0.000002950 0.000016211 -0.000005644 9 6 0.000074920 0.000076167 -0.000059817 10 1 -0.000009472 -0.000017012 0.000011976 11 1 -0.000002950 -0.000016211 0.000005644 12 6 -0.000069918 -0.000021683 0.000028828 13 1 0.000026741 0.000008601 0.000001690 14 6 0.000020828 -0.000005082 -0.000003676 15 1 -0.000006658 0.000004858 -0.000011915 16 1 -0.000019806 0.000007013 -0.000007778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076167 RMS 0.000031613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053780 RMS 0.000014761 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 1 2 3 4 5 6 Trust test= 1.10D+00 RLast= 2.02D-02 DXMaxT set to 3.38D-01 Eigenvalues --- 0.00230 0.00242 0.00648 0.01704 0.01752 Eigenvalues --- 0.03140 0.03198 0.03198 0.03315 0.04028 Eigenvalues --- 0.04032 0.04888 0.05392 0.09218 0.09335 Eigenvalues --- 0.12841 0.12928 0.14738 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16096 0.21641 0.21943 Eigenvalues --- 0.22000 0.22040 0.27260 0.30076 0.31459 Eigenvalues --- 0.35047 0.35327 0.35416 0.35426 0.36367 Eigenvalues --- 0.36419 0.36648 0.36705 0.36807 0.37894 Eigenvalues --- 0.62904 0.680391000.000001000.000001000.00000 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=-8.52465497D-08. Quartic linear search produced a step of 0.11908. Iteration 1 RMS(Cart)= 0.00012417 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05696 0.00001 0.00000 0.00002 0.00002 2.05698 R2 2.05381 0.00002 0.00001 0.00003 0.00004 2.05385 R3 2.51994 0.00002 0.00000 0.00000 0.00001 2.51995 R4 2.06336 0.00000 -0.00001 0.00000 -0.00001 2.06335 R5 2.84240 0.00005 0.00008 0.00015 0.00023 2.84262 R6 2.07489 -0.00001 -0.00002 -0.00004 -0.00006 2.07483 R7 2.07817 -0.00001 -0.00001 -0.00005 -0.00006 2.07810 R8 2.92544 0.00002 0.00000 0.00012 0.00012 2.92556 R9 2.07489 -0.00001 -0.00002 -0.00004 -0.00006 2.07483 R10 2.07817 -0.00001 -0.00001 -0.00005 -0.00006 2.07810 R11 2.84240 0.00005 0.00008 0.00015 0.00023 2.84262 R12 2.06336 0.00000 -0.00001 0.00000 -0.00001 2.06335 R13 2.51994 0.00002 0.00000 0.00000 0.00001 2.51995 R14 2.05696 0.00001 0.00000 0.00002 0.00002 2.05698 R15 2.05381 0.00002 0.00001 0.00003 0.00004 2.05385 A1 2.03293 -0.00001 -0.00003 -0.00009 -0.00012 2.03281 A2 2.12339 0.00000 0.00002 -0.00001 0.00002 2.12340 A3 2.12686 0.00001 0.00000 0.00010 0.00010 2.12696 A4 2.07633 0.00003 0.00006 0.00019 0.00025 2.07658 A5 2.18715 -0.00001 0.00000 -0.00005 -0.00005 2.18710 A6 2.01963 -0.00002 -0.00006 -0.00014 -0.00020 2.01943 A7 1.91563 0.00000 -0.00003 -0.00003 -0.00005 1.91558 A8 1.91588 0.00001 -0.00005 0.00010 0.00005 1.91593 A9 1.96637 -0.00002 -0.00001 -0.00020 -0.00021 1.96616 A10 1.86122 0.00001 0.00005 0.00021 0.00026 1.86148 A11 1.91325 0.00001 0.00002 -0.00003 -0.00001 1.91324 A12 1.88835 0.00000 0.00002 -0.00003 -0.00001 1.88835 A13 1.91325 0.00001 0.00002 -0.00003 -0.00001 1.91324 A14 1.88835 0.00000 0.00002 -0.00003 -0.00001 1.88835 A15 1.96637 -0.00002 -0.00001 -0.00020 -0.00021 1.96616 A16 1.86122 0.00001 0.00005 0.00021 0.00026 1.86148 A17 1.91563 0.00000 -0.00003 -0.00003 -0.00005 1.91558 A18 1.91588 0.00001 -0.00005 0.00010 0.00005 1.91593 A19 2.01963 -0.00002 -0.00006 -0.00014 -0.00020 2.01943 A20 2.18715 -0.00001 0.00000 -0.00005 -0.00005 2.18710 A21 2.07633 0.00003 0.00006 0.00019 0.00025 2.07658 A22 2.12339 0.00000 0.00002 -0.00001 0.00002 2.12340 A23 2.12686 0.00001 0.00000 0.00010 0.00010 2.12696 A24 2.03293 -0.00001 -0.00003 -0.00009 -0.00012 2.03281 D1 3.13980 0.00001 -0.00009 0.00032 0.00023 3.14003 D2 0.01262 0.00000 -0.00011 0.00014 0.00003 0.01265 D3 -0.00681 0.00000 0.00001 0.00003 0.00003 -0.00678 D4 -3.13400 0.00000 -0.00002 -0.00015 -0.00017 -3.13417 D5 -0.06930 0.00001 0.00071 -0.00037 0.00033 -0.06896 D6 -2.10961 -0.00001 0.00069 -0.00067 0.00002 -2.10958 D7 2.06796 0.00000 0.00070 -0.00056 0.00014 2.06810 D8 3.08628 0.00001 0.00068 -0.00055 0.00014 3.08642 D9 1.04597 -0.00001 0.00067 -0.00084 -0.00017 1.04580 D10 -1.05964 0.00000 0.00068 -0.00074 -0.00006 -1.05970 D11 1.00299 0.00001 0.00003 0.00019 0.00022 1.00321 D12 -1.02027 0.00000 -0.00005 -0.00003 -0.00008 -1.02035 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.11833 -0.00001 -0.00008 -0.00022 -0.00030 1.11803 D16 -1.00299 -0.00001 -0.00003 -0.00019 -0.00022 -1.00321 D17 -1.11833 0.00001 0.00008 0.00022 0.00030 -1.11803 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02027 0.00000 0.00005 0.00003 0.00008 1.02035 D20 1.05964 0.00000 -0.00068 0.00074 0.00006 1.05970 D21 -2.06796 0.00000 -0.00070 0.00056 -0.00014 -2.06810 D22 -3.08628 -0.00001 -0.00068 0.00055 -0.00014 -3.08642 D23 0.06930 -0.00001 -0.00071 0.00037 -0.00033 0.06896 D24 -1.04597 0.00001 -0.00067 0.00084 0.00017 -1.04580 D25 2.10961 0.00001 -0.00069 0.00067 -0.00002 2.10958 D26 -0.01262 0.00000 0.00011 -0.00014 -0.00003 -0.01265 D27 3.13400 0.00000 0.00002 0.00015 0.00017 3.13417 D28 -3.13980 -0.00001 0.00009 -0.00032 -0.00023 -3.14003 D29 0.00681 0.00000 -0.00001 -0.00003 -0.00003 0.00678 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000386 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-5.321868D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5041 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.098 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0997 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5481 -DE/DX = 0.0 ! ! R9 R(9,10) 1.098 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0997 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5041 -DE/DX = 0.0001 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4782 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6611 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8601 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9647 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.3144 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7162 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7577 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7721 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6645 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6403 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.621 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.1946 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.621 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.1946 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6645 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6403 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7577 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7721 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7162 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.3144 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9647 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6611 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8601 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4782 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.8975 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.7229 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.3905 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.5651 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -3.9704 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -120.8717 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 118.4856 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 176.8311 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 59.9298 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -60.7129 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 57.4672 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.4574 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 64.0754 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -57.4672 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -64.0754 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.4574 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.7129 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -118.4856 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -176.8311 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 3.9704 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -59.9298 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 120.8717 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.7229 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.5651 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.8975 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.3905 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036998 -0.022175 0.006882 2 1 0 0.044363 -0.050358 1.094988 3 1 0 1.006330 -0.028736 -0.484593 4 6 0 -1.102609 0.012829 -0.684692 5 1 0 -1.058603 0.042011 -1.775297 6 6 0 -2.482465 0.033666 -0.086384 7 1 0 -2.414811 -0.055764 1.005862 8 1 0 -3.053970 -0.837263 -0.438867 9 6 0 -3.273362 1.312314 -0.455276 10 1 0 -3.341016 1.401743 -1.547522 11 1 0 -2.701857 2.183242 -0.102794 12 6 0 -4.653218 1.333151 0.143031 13 1 0 -4.697224 1.303968 1.233636 14 6 0 -5.792825 1.368155 -0.548542 15 1 0 -5.800190 1.396337 -1.636648 16 1 0 -6.762157 1.374715 -0.057068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088495 0.000000 3 H 1.086828 1.849573 0.000000 4 C 1.333493 2.118206 2.118818 0.000000 5 H 2.092994 3.076296 2.436159 1.091883 0.000000 6 C 2.521807 2.790620 3.512001 1.504131 2.209045 7 H 2.647727 2.460794 3.731808 2.141156 3.095756 8 H 3.227560 3.545645 4.140271 2.142638 2.557471 9 C 3.599019 3.907364 4.484979 2.540367 2.874244 10 H 3.981795 4.533458 4.698458 2.772008 2.666489 11 H 3.518128 3.737027 4.334659 2.758060 3.175283 12 C 4.884012 4.988746 5.854839 3.877526 4.274141 13 H 5.067193 4.933160 6.104010 4.274141 4.887308 14 C 6.018999 6.227851 6.941463 4.884012 5.067193 15 H 6.227851 6.611623 7.048885 4.988746 4.933160 16 H 6.941463 7.048885 7.905811 5.854839 6.104010 6 7 8 9 10 6 C 0.000000 7 H 1.097987 0.000000 8 H 1.099718 1.762528 0.000000 9 C 1.548077 2.177997 2.160806 0.000000 10 H 2.177997 3.082523 2.514888 1.097987 0.000000 11 H 2.160806 2.514888 3.059474 1.099718 1.762528 12 C 2.540367 2.772008 2.758060 1.504131 2.141156 13 H 2.874244 2.666489 3.175283 2.209045 3.095756 14 C 3.599019 3.981795 3.518128 2.521807 2.647727 15 H 3.907364 4.533458 3.737027 2.790620 2.460794 16 H 4.484979 4.698458 4.334659 3.512001 3.731808 11 12 13 14 15 11 H 0.000000 12 C 2.142638 0.000000 13 H 2.557471 1.091883 0.000000 14 C 3.227560 1.333493 2.092994 0.000000 15 H 3.545645 2.118206 3.076296 1.088495 0.000000 16 H 4.140271 2.118818 2.436159 1.086828 1.849573 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.914912 -0.695165 0.277712 2 1 0 2.922276 -0.723347 1.365818 3 1 0 3.884244 -0.701725 -0.213762 4 6 0 1.775305 -0.660161 -0.413862 5 1 0 1.819311 -0.630978 -1.504467 6 6 0 0.395449 -0.639324 0.184446 7 1 0 0.463102 -0.728754 1.276692 8 1 0 -0.176057 -1.510253 -0.168036 9 6 0 -0.395449 0.639324 -0.184446 10 1 0 -0.463102 0.728754 -1.276692 11 1 0 0.176057 1.510253 0.168036 12 6 0 -1.775305 0.660161 0.413862 13 1 0 -1.819311 0.630978 1.504467 14 6 0 -2.914912 0.695165 -0.277712 15 1 0 -2.922276 0.723347 -1.365818 16 1 0 -3.884244 0.701725 0.213762 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2690846 1.3349721 1.3146614 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18736 -10.18721 -10.18698 -10.18693 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80864 -0.76793 -0.70914 -0.63055 Alpha occ. eigenvalues -- -0.55579 -0.54728 -0.47486 -0.45809 -0.43918 Alpha occ. eigenvalues -- -0.40096 -0.39955 -0.38025 -0.35060 -0.33826 Alpha occ. eigenvalues -- -0.32901 -0.25911 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02744 0.10993 0.11371 0.12811 Alpha virt. eigenvalues -- 0.14705 0.15084 0.15795 0.18784 0.18833 Alpha virt. eigenvalues -- 0.19128 0.20590 0.24365 0.29686 0.31247 Alpha virt. eigenvalues -- 0.37522 0.37744 0.48797 0.51640 0.53031 Alpha virt. eigenvalues -- 0.53177 0.54845 0.58043 0.60573 0.60750 Alpha virt. eigenvalues -- 0.65080 0.66977 0.67847 0.68784 0.70385 Alpha virt. eigenvalues -- 0.74654 0.76297 0.79369 0.83500 0.84899 Alpha virt. eigenvalues -- 0.86693 0.87554 0.90039 0.90130 0.93152 Alpha virt. eigenvalues -- 0.93343 0.95919 0.96566 0.99384 1.10451 Alpha virt. eigenvalues -- 1.17518 1.18906 1.30478 1.30986 1.33706 Alpha virt. eigenvalues -- 1.37828 1.47362 1.48767 1.60898 1.62155 Alpha virt. eigenvalues -- 1.67727 1.71134 1.75443 1.85535 1.90205 Alpha virt. eigenvalues -- 1.91178 1.94103 1.98936 1.99926 2.01695 Alpha virt. eigenvalues -- 2.08907 2.13628 2.20162 2.23364 2.25374 Alpha virt. eigenvalues -- 2.34905 2.35723 2.41823 2.46381 2.51906 Alpha virt. eigenvalues -- 2.59881 2.61748 2.78443 2.78814 2.85151 Alpha virt. eigenvalues -- 2.93640 4.10566 4.12838 4.18608 4.32178 Alpha virt. eigenvalues -- 4.39393 4.51481 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007006 0.368727 0.365377 0.685009 -0.047500 -0.032365 2 H 0.368727 0.574894 -0.043778 -0.035281 0.006122 -0.012392 3 H 0.365377 -0.043778 0.568448 -0.024687 -0.008212 0.004904 4 C 0.685009 -0.035281 -0.024687 4.770414 0.367101 0.388334 5 H -0.047500 0.006122 -0.008212 0.367101 0.610193 -0.056896 6 C -0.032365 -0.012392 0.004904 0.388334 -0.056896 5.054512 7 H -0.006769 0.007078 0.000054 -0.037919 0.005400 0.367797 8 H 0.000833 0.000153 -0.000207 -0.032385 -0.001970 0.363110 9 C -0.001604 0.000191 -0.000102 -0.041066 -0.002103 0.351961 10 H 0.000082 0.000020 0.000005 -0.002060 0.004040 -0.038427 11 H 0.001657 0.000066 -0.000051 0.000497 -0.000168 -0.043986 12 C -0.000045 -0.000008 0.000002 0.003966 0.000030 -0.041066 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002103 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001604 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000102 7 8 9 10 11 12 1 C -0.006769 0.000833 -0.001604 0.000082 0.001657 -0.000045 2 H 0.007078 0.000153 0.000191 0.000020 0.000066 -0.000008 3 H 0.000054 -0.000207 -0.000102 0.000005 -0.000051 0.000002 4 C -0.037919 -0.032385 -0.041066 -0.002060 0.000497 0.003966 5 H 0.005400 -0.001970 -0.002103 0.004040 -0.000168 0.000030 6 C 0.367797 0.363110 0.351961 -0.038427 -0.043986 -0.041066 7 H 0.597684 -0.035521 -0.038427 0.005350 -0.004591 -0.002060 8 H -0.035521 0.596285 -0.043986 -0.004591 0.006299 0.000497 9 C -0.038427 -0.043986 5.054512 0.367797 0.363110 0.388334 10 H 0.005350 -0.004591 0.367797 0.597684 -0.035521 -0.037919 11 H -0.004591 0.006299 0.363110 -0.035521 0.596285 -0.032385 12 C -0.002060 0.000497 0.388334 -0.037919 -0.032385 4.770414 13 H 0.004040 -0.000168 -0.056896 0.005400 -0.001970 0.367101 14 C 0.000082 0.001657 -0.032365 -0.006769 0.000833 0.685009 15 H 0.000020 0.000066 -0.012392 0.007078 0.000153 -0.035281 16 H 0.000005 -0.000051 0.004904 0.000054 -0.000207 -0.024687 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002103 -0.001604 0.000191 -0.000102 7 H 0.004040 0.000082 0.000020 0.000005 8 H -0.000168 0.001657 0.000066 -0.000051 9 C -0.056896 -0.032365 -0.012392 0.004904 10 H 0.005400 -0.006769 0.007078 0.000054 11 H -0.001970 0.000833 0.000153 -0.000207 12 C 0.367101 0.685009 -0.035281 -0.024687 13 H 0.610193 -0.047500 0.006122 -0.008212 14 C -0.047500 5.007006 0.368727 0.365377 15 H 0.006122 0.368727 0.574894 -0.043778 16 H -0.008212 0.365377 -0.043778 0.568448 Mulliken atomic charges: 1 1 C -0.340408 2 H 0.134208 3 H 0.138249 4 C -0.041901 5 H 0.123958 6 C -0.301865 7 H 0.137779 8 H 0.149980 9 C -0.301865 10 H 0.137779 11 H 0.149980 12 C -0.041901 13 H 0.123958 14 C -0.340408 15 H 0.134208 16 H 0.138249 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067951 2 H 0.000000 3 H 0.000000 4 C 0.082057 5 H 0.000000 6 C -0.014106 7 H 0.000000 8 H 0.000000 9 C -0.014106 10 H 0.000000 11 H 0.000000 12 C 0.082057 13 H 0.000000 14 C -0.067951 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 926.1402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9361 YY= -41.0156 ZZ= -35.7661 XY= 0.3958 XZ= -0.0937 YZ= 0.1195 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3032 YY= -2.7763 ZZ= 2.4732 XY= 0.3958 XZ= -0.0937 YZ= 0.1195 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -949.8497 YYYY= -170.5076 ZZZZ= -100.4373 XXXY= 124.7660 XXXZ= -16.3403 YYYX= 150.9475 YYYZ= 5.0001 ZZZX= -7.8735 ZZZY= 3.2537 XXYY= -216.3139 XXZZ= -175.7251 YYZZ= -45.2104 XXYZ= 1.2213 YYXZ= -2.9176 ZZXY= 40.9853 N-N= 2.114918007593D+02 E-N=-9.649504748806D+02 KE= 2.322234681332D+02 Symmetry AG KE= 1.176807808197D+02 Symmetry AU KE= 1.145426873134D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 C,4,B5,1,A4,3,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 C,6,B8,4,A7,1,D6,0 H,9,B9,6,A8,4,D7,0 H,9,B10,6,A9,4,D8,0 C,9,B11,6,A10,4,D9,0 H,12,B12,9,A11,6,D10,0 C,12,B13,9,A12,6,D11,0 H,14,B14,12,A13,9,D12,0 H,14,B15,12,A14,9,D13,0 Variables: B1=1.08849537 B2=1.08682784 B3=1.33349286 B4=1.09188255 B5=1.50413075 B6=1.09798686 B7=1.09971782 B8=1.54807663 B9=1.09798686 B10=1.09971782 B11=1.50413075 B12=1.09188255 B13=1.33349286 B14=1.08849537 B15=1.08682784 A1=116.47820614 A2=121.86007039 A3=118.96468036 A4=125.31443437 A5=109.75767818 A6=109.77208778 A7=112.66454814 A8=109.62101697 A9=108.19458959 A10=112.66454814 A11=115.71617457 A12=125.31443437 A13=121.66113892 A14=121.86007039 D1=-179.72614654 D2=-0.39045538 D3=-179.565096 D4=-3.97041862 D5=-120.87170171 D6=118.48556487 D7=57.4672373 D8=-58.45738518 D9=180. D10=60.71292892 D11=-118.48556487 D12=-0.72289371 D13=179.565096 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C6H10|PCUSER|12-Feb-2010|0||# opt rb 3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,0.03699817 28,-0.0221752637,0.0068820723|H,0.0443629693,-0.0503577257,1.094987618 3|H,1.0063301235,-0.0287357821,-0.4845925373|C,-1.1026086181,0.0128286 907,-0.6846917103|H,-1.0586029266,0.0420112018,-1.7752967685|C,-2.4824 647852,0.0336656255,-0.0863840116|H,-2.4148110471,-0.0557638745,1.0058 615982|H,-3.0539701977,-0.8372631062,-0.4388666334|C,-3.2733621861,1.3 123137233,-0.4552763917|H,-3.3410159242,1.4017432233,-1.5475220015|H,- 2.7018567736,2.183242455,-0.1027937699|C,-4.6532183533,1.3331506582,0. 1430313069|H,-4.6972240447,1.3039681471,1.2336363652|C,-5.7928251441,1 .3681546125,-0.5485424756|H,-5.8001899406,1.3963370745,-1.6366480216|H ,-6.7621570948,1.374715131,-0.057067866||Version=IA32W-G03RevE.01|Stat e=1-AG|HF=-234.6117061|RMSD=7.249e-009|RMSF=3.161e-005|Thermal=0.|Dipo le=0.,0.,0.|PG=CI [X(C6H10)]||@ NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?) Job cpu time: 0 days 0 hours 6 minutes 28.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 12 23:54:34 2010.