Entering Link 1 = C:\G03W\l1.exe PID= 3976. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 10-Feb-2011 ****************************************** %mem=250MB %chk=D:\3rd Year Comp Lab\Module 3\Cope Rearrangement\DFT_optimisation_of_anti_2 _reactant.chk --------------------------------------- # 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; ---------------------------------------------------------- Cope Rearrangement Tutorial DFT calculation Anti2 Reactant ---------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.54394 0.16995 -0.52733 H -0.64945 1.24699 -0.602 H -0.21014 -0.19699 -1.49292 C 0.54393 -0.17 0.52735 H 0.21014 0.19695 1.49293 H 0.64947 -1.24703 0.60204 C -1.87022 -0.45411 -0.16919 H -1.89021 -1.53085 -0.16559 C 1.87023 0.4541 0.16926 H 1.89024 1.53085 0.16598 C -2.95634 0.2189 0.14656 H -2.97515 1.29337 0.15379 H -3.87296 -0.27475 0.40779 C 2.95633 -0.21885 -0.14666 H 2.97512 -1.29332 -0.15416 H 3.87295 0.27484 -0.40781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0848 estimate D2E/DX2 ! ! R2 R(1,3) 1.0856 estimate D2E/DX2 ! ! R3 R(1,4) 1.5529 estimate D2E/DX2 ! ! R4 R(1,7) 1.5089 estimate D2E/DX2 ! ! R5 R(4,5) 1.0856 estimate D2E/DX2 ! ! R6 R(4,6) 1.0848 estimate D2E/DX2 ! ! R7 R(4,9) 1.5089 estimate D2E/DX2 ! ! R8 R(7,8) 1.0769 estimate D2E/DX2 ! ! R9 R(7,11) 1.3162 estimate D2E/DX2 ! ! R10 R(9,10) 1.0769 estimate D2E/DX2 ! ! R11 R(9,14) 1.3162 estimate D2E/DX2 ! ! R12 R(11,12) 1.0747 estimate D2E/DX2 ! ! R13 R(11,13) 1.0734 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) 107.7162 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4054 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.9674 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.3432 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.9744 estimate D2E/DX2 ! ! A6 A(4,1,7) 111.3476 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.343 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4076 estimate D2E/DX2 ! ! A9 A(1,4,9) 111.3489 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.7158 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.9715 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.9675 estimate D2E/DX2 ! ! A13 A(1,7,8) 115.5073 estimate D2E/DX2 ! ! A14 A(1,7,11) 124.8063 estimate D2E/DX2 ! ! A15 A(8,7,11) 119.6781 estimate D2E/DX2 ! ! A16 A(4,9,10) 115.5054 estimate D2E/DX2 ! ! A17 A(4,9,14) 124.8074 estimate D2E/DX2 ! ! A18 A(10,9,14) 119.6791 estimate D2E/DX2 ! ! A19 A(7,11,12) 121.8239 estimate D2E/DX2 ! ! A20 A(7,11,13) 121.865 estimate D2E/DX2 ! ! A21 A(12,11,13) 116.3107 estimate D2E/DX2 ! ! A22 A(9,14,15) 121.8239 estimate D2E/DX2 ! ! A23 A(9,14,16) 121.8652 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3105 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 62.8253 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -179.9999 estimate D2E/DX2 ! ! D3 D(2,1,4,9) -58.2349 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 179.9994 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -62.8258 estimate D2E/DX2 ! ! D6 D(3,1,4,9) 58.9392 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -58.9373 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 58.2374 estimate D2E/DX2 ! ! D9 D(7,1,4,9) -179.9975 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 174.2922 estimate D2E/DX2 ! ! D11 D(2,1,7,11) -6.7551 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 55.8323 estimate D2E/DX2 ! ! D13 D(3,1,7,11) -125.215 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -64.272 estimate D2E/DX2 ! ! D15 D(4,1,7,11) 114.6807 estimate D2E/DX2 ! ! D16 D(1,4,9,10) 64.2886 estimate D2E/DX2 ! ! D17 D(1,4,9,14) -114.6715 estimate D2E/DX2 ! ! D18 D(5,4,9,10) -55.8142 estimate D2E/DX2 ! ! D19 D(5,4,9,14) 125.2257 estimate D2E/DX2 ! ! D20 D(6,4,9,10) -174.2719 estimate D2E/DX2 ! ! D21 D(6,4,9,14) 6.768 estimate D2E/DX2 ! ! D22 D(1,7,11,12) 1.1117 estimate D2E/DX2 ! ! D23 D(1,7,11,13) -179.0984 estimate D2E/DX2 ! ! D24 D(8,7,11,12) -179.9762 estimate D2E/DX2 ! ! D25 D(8,7,11,13) -0.1864 estimate D2E/DX2 ! ! D26 D(4,9,14,15) -1.107 estimate D2E/DX2 ! ! D27 D(4,9,14,16) 179.1002 estimate D2E/DX2 ! ! D28 D(10,9,14,15) 179.9733 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 0.1805 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 -0.543940 0.169953 -0.527333 2 1 0 -0.649450 1.246990 -0.601996 3 1 0 -0.210141 -0.196992 -1.492921 4 6 0 0.543934 -0.170004 0.527348 5 1 0 0.210137 0.196951 1.492932 6 1 0 0.649474 -1.247034 0.602039 7 6 0 -1.870219 -0.454106 -0.169190 8 1 0 -1.890212 -1.530851 -0.165589 9 6 0 1.870230 0.454098 0.169258 10 1 0 1.890242 1.530846 0.165979 11 6 0 -2.956337 0.218902 0.146561 12 1 0 -2.975150 1.293371 0.153795 13 1 0 -3.872958 -0.274750 0.407794 14 6 0 2.956330 -0.218852 -0.146656 15 1 0 2.975119 -1.293318 -0.154158 16 1 0 3.872953 0.274842 -0.407807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084766 0.000000 3 H 1.085555 1.752662 0.000000 4 C 1.552866 2.169667 2.156581 0.000000 5 H 2.156578 2.496036 3.040911 1.085555 0.000000 6 H 2.169693 3.058931 2.496073 1.084763 1.752655 7 C 1.508885 2.138067 2.138745 2.528639 2.741241 8 H 2.199100 3.073490 2.522623 2.873523 3.185507 9 C 2.528674 2.751780 2.741295 1.508904 2.138725 10 H 2.873666 2.668407 3.185747 2.199096 2.522466 11 C 2.505233 2.634205 3.225285 3.542336 3.440894 12 H 2.763474 2.445865 3.546566 3.829486 3.625117 13 H 3.486343 3.704912 4.127347 4.419752 4.251081 14 C 3.542312 3.918888 3.440850 2.505259 3.225325 15 H 3.829386 4.448733 3.624928 2.763502 3.546679 16 H 4.419754 4.629785 4.251089 3.486369 4.127360 6 7 8 9 10 6 H 0.000000 7 C 2.751796 0.000000 8 H 2.668297 1.076936 0.000000 9 C 2.138082 3.863980 4.265333 0.000000 10 H 3.073479 4.265377 4.876039 1.076939 0.000000 11 C 3.918967 1.316165 2.072606 4.832347 5.021047 12 H 4.448874 2.092574 3.042256 4.917552 4.871200 13 H 4.629845 2.091899 2.416162 5.794163 6.044265 14 C 2.634253 4.832332 5.021023 1.316161 2.072614 15 H 2.445936 4.917500 4.871140 2.092569 3.042260 16 H 3.704957 5.794163 6.044275 2.091898 2.416178 11 12 13 14 15 11 C 0.000000 12 H 1.074658 0.000000 13 H 1.073372 1.824713 0.000000 14 C 5.936097 6.128585 6.851987 0.000000 15 H 6.128574 6.495499 6.946182 1.074656 0.000000 16 H 6.851982 6.946173 7.808098 1.073374 1.824710 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543940 0.169953 -0.527333 2 1 0 -0.649450 1.246990 -0.601996 3 1 0 -0.210141 -0.196992 -1.492921 4 6 0 0.543934 -0.170004 0.527348 5 1 0 0.210137 0.196951 1.492932 6 1 0 0.649474 -1.247034 0.602039 7 6 0 -1.870219 -0.454106 -0.169190 8 1 0 -1.890212 -1.530851 -0.165589 9 6 0 1.870230 0.454098 0.169258 10 1 0 1.890242 1.530846 0.165979 11 6 0 -2.956337 0.218902 0.146561 12 1 0 -2.975150 1.293371 0.153795 13 1 0 -3.872958 -0.274750 0.407794 14 6 0 2.956330 -0.218852 -0.146656 15 1 0 2.975119 -1.293318 -0.154158 16 1 0 3.872953 0.274842 -0.407807 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053770 1.3638454 1.3466150 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A 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 213.0939431270 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 20575158. 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) = -234.609550129 A.U. after 13 cycles Convg = 0.2462D-08 -V/T = 2.0091 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18343 -10.18325 -10.18231 -10.18231 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81016 -0.77125 -0.71178 -0.63159 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47882 -0.46003 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40158 -0.38037 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32615 -0.26174 -0.24779 Alpha virt. eigenvalues -- 0.02332 0.03337 0.11079 0.11818 0.13257 Alpha virt. eigenvalues -- 0.15105 0.15610 0.16312 0.19168 0.19233 Alpha virt. eigenvalues -- 0.19684 0.20900 0.24098 0.29672 0.31578 Alpha virt. eigenvalues -- 0.37756 0.38180 0.48662 0.50990 0.53037 Alpha virt. eigenvalues -- 0.53214 0.54912 0.58118 0.60415 0.60608 Alpha virt. eigenvalues -- 0.65290 0.67153 0.68469 0.69643 0.70103 Alpha virt. eigenvalues -- 0.75213 0.76895 0.79560 0.84320 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88791 0.90953 0.91332 0.94480 Alpha virt. eigenvalues -- 0.94559 0.96766 0.97901 1.00197 1.11371 Alpha virt. eigenvalues -- 1.18442 1.19748 1.31233 1.32485 1.34803 Alpha virt. eigenvalues -- 1.37444 1.47134 1.49152 1.60038 1.61920 Alpha virt. eigenvalues -- 1.68261 1.71871 1.75976 1.84556 1.91066 Alpha virt. eigenvalues -- 1.92665 1.95282 2.00602 2.00711 2.02947 Alpha virt. eigenvalues -- 2.10829 2.14555 2.21389 2.25218 2.26405 Alpha virt. eigenvalues -- 2.37023 2.38050 2.43403 2.47891 2.51598 Alpha virt. eigenvalues -- 2.61158 2.64062 2.79177 2.80633 2.87302 Alpha virt. eigenvalues -- 2.94866 4.11922 4.14379 4.19008 4.33366 Alpha virt. eigenvalues -- 4.40022 4.51778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051637 0.369319 0.364672 0.355118 -0.043132 -0.038302 2 H 0.369319 0.594861 -0.035776 -0.038304 -0.004713 0.005536 3 H 0.364672 -0.035776 0.592125 -0.043131 0.006383 -0.004713 4 C 0.355118 -0.038304 -0.043131 5.051645 0.364672 0.369320 5 H -0.043132 -0.004713 0.006383 0.364672 0.592130 -0.035778 6 H -0.038302 0.005536 -0.004713 0.369320 -0.035778 0.594858 7 C 0.389223 -0.037336 -0.031327 -0.043173 0.000366 -0.002161 8 H -0.057388 0.005549 -0.002375 -0.001891 -0.000183 0.003954 9 C -0.043172 -0.002160 0.000365 0.389222 -0.031326 -0.037334 10 H -0.001890 0.003953 -0.000183 -0.057385 -0.002377 0.005549 11 C -0.032577 -0.007221 0.001486 -0.002430 0.002028 0.000078 12 H -0.013612 0.007241 0.000174 0.000233 0.000100 0.000025 13 H 0.005340 0.000047 -0.000224 -0.000113 -0.000066 0.000005 14 C -0.002431 0.000078 0.002029 -0.032578 0.001487 -0.007221 15 H 0.000233 0.000025 0.000100 -0.013611 0.000174 0.007240 16 H -0.000113 0.000005 -0.000066 0.005339 -0.000224 0.000047 7 8 9 10 11 12 1 C 0.389223 -0.057388 -0.043172 -0.001890 -0.032577 -0.013612 2 H -0.037336 0.005549 -0.002160 0.003953 -0.007221 0.007241 3 H -0.031327 -0.002375 0.000365 -0.000183 0.001486 0.000174 4 C -0.043173 -0.001891 0.389222 -0.057385 -0.002430 0.000233 5 H 0.000366 -0.000183 -0.031326 -0.002377 0.002028 0.000100 6 H -0.002161 0.003954 -0.037334 0.005549 0.000078 0.000025 7 C 4.758321 0.368938 0.004243 0.000007 0.696090 -0.035487 8 H 0.368938 0.610585 0.000008 0.000006 -0.049092 0.006651 9 C 0.004243 0.000008 4.758326 0.368937 -0.000024 -0.000013 10 H 0.000007 0.000006 0.368937 0.610584 0.000001 0.000000 11 C 0.696090 -0.049092 -0.000024 0.000001 4.993771 0.370518 12 H -0.035487 0.006651 -0.000013 0.000000 0.370518 0.575943 13 H -0.024943 -0.008985 0.000002 0.000000 0.366700 -0.045746 14 C -0.000024 0.000001 0.696093 -0.049092 -0.000002 0.000000 15 H -0.000013 0.000000 -0.035488 0.006651 0.000000 0.000000 16 H 0.000002 0.000000 -0.024943 -0.008986 0.000000 0.000000 13 14 15 16 1 C 0.005340 -0.002431 0.000233 -0.000113 2 H 0.000047 0.000078 0.000025 0.000005 3 H -0.000224 0.002029 0.000100 -0.000066 4 C -0.000113 -0.032578 -0.013611 0.005339 5 H -0.000066 0.001487 0.000174 -0.000224 6 H 0.000005 -0.007221 0.007240 0.000047 7 C -0.024943 -0.000024 -0.000013 0.000002 8 H -0.008985 0.000001 0.000000 0.000000 9 C 0.000002 0.696093 -0.035488 -0.024943 10 H 0.000000 -0.049092 0.006651 -0.008986 11 C 0.366700 -0.000002 0.000000 0.000000 12 H -0.045746 0.000000 0.000000 0.000000 13 H 0.570550 0.000000 0.000000 0.000000 14 C 0.000000 4.993764 0.370518 0.366701 15 H 0.000000 0.370518 0.575944 -0.045747 16 H 0.000000 0.366701 -0.045747 0.570549 Mulliken atomic charges: 1 1 C -0.302926 2 H 0.138894 3 H 0.150461 4 C -0.302932 5 H 0.150459 6 H 0.138895 7 C -0.042727 8 H 0.124224 9 C -0.042736 10 H 0.124224 11 C -0.339326 12 H 0.133973 13 H 0.137433 14 C -0.339323 15 H 0.133973 16 H 0.137434 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.013570 2 H 0.000000 3 H 0.000000 4 C -0.013579 5 H 0.000000 6 H 0.000000 7 C 0.081496 8 H 0.000000 9 C 0.081489 10 H 0.000000 11 C -0.067920 12 H 0.000000 13 H 0.000000 14 C -0.067916 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 908.2000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4335 YY= -35.6269 ZZ= -40.3329 XY= 0.1196 XZ= -1.2058 YZ= 0.2618 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3024 YY= 2.5042 ZZ= -2.2018 XY= 0.1196 XZ= -1.2058 YZ= 0.2618 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0000 ZZZ= 0.0001 XYY= 0.0000 XXY= 0.0007 XXZ= -0.0002 XZZ= 0.0002 YZZ= -0.0001 YYZ= 0.0002 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.9681 YYYY= -98.7791 ZZZZ= -86.3286 XXXY= 6.2989 XXXZ= -27.8077 YYYX= -0.9413 YYYZ= 0.2334 ZZZX= 0.1016 ZZZY= 1.1436 XXYY= -182.6354 XXZZ= -209.6661 YYZZ= -33.1657 XXYZ= -1.1624 YYXZ= -0.2572 ZZXY= 0.1622 N-N= 2.130939431270D+02 E-N=-9.683882831933D+02 KE= 2.325010755451D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003592104 -0.008513059 0.012512671 2 1 -0.000987059 0.008108793 -0.001377302 3 1 0.002846791 -0.002111521 -0.007757774 4 6 0.003603886 0.008518698 -0.012510782 5 1 -0.002848214 0.002109998 0.007757583 6 1 0.000985806 -0.008111110 0.001374054 7 6 0.018995857 0.001595062 -0.007157576 8 1 -0.000416487 -0.010238981 0.000315948 9 6 -0.019007595 -0.001593237 0.007167631 10 1 0.000417803 0.010237443 -0.000318366 11 6 -0.010342878 0.004727454 0.002917688 12 1 -0.000124944 0.010007512 -0.000011418 13 1 -0.008670123 -0.004421935 0.002538891 14 6 0.010344944 -0.004728572 -0.002923723 15 1 0.000124798 -0.010008843 0.000009508 16 1 0.008669520 0.004422299 -0.002537033 ------------------------------------------------------------------- Cartesian Forces: Max 0.019007595 RMS 0.007195540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022377812 RMS 0.005330640 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 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04206 Eigenvalues --- 0.04206 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27409 0.31461 0.31463 Eigenvalues --- 0.35331 0.35331 0.35425 0.35425 0.36367 Eigenvalues --- 0.36367 0.36648 0.36648 0.36807 0.36807 Eigenvalues --- 0.62897 0.628981000.000001000.000001000.00000 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=-4.26335363D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02351795 RMS(Int)= 0.00008623 Iteration 2 RMS(Cart)= 0.00008856 RMS(Int)= 0.00001707 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04991 0.00824 0.00000 0.02299 0.02299 2.07290 R2 2.05140 0.00849 0.00000 0.02374 0.02374 2.07514 R3 2.93449 0.00006 0.00000 0.00022 0.00022 2.93471 R4 2.85138 -0.00053 0.00000 -0.00165 -0.00165 2.84973 R5 2.05140 0.00849 0.00000 0.02374 0.02374 2.07514 R6 2.04991 0.00824 0.00000 0.02299 0.02299 2.07290 R7 2.85142 -0.00053 0.00000 -0.00168 -0.00168 2.84974 R8 2.03511 0.01025 0.00000 0.02785 0.02785 2.06296 R9 2.48719 0.02237 0.00000 0.03533 0.03533 2.52252 R10 2.03512 0.01025 0.00000 0.02785 0.02785 2.06296 R11 2.48718 0.02238 0.00000 0.03534 0.03534 2.52252 R12 2.03081 0.01001 0.00000 0.02699 0.02699 2.05780 R13 2.02838 0.01006 0.00000 0.02701 0.02701 2.05539 R14 2.03081 0.01001 0.00000 0.02700 0.02700 2.05780 R15 2.02838 0.01006 0.00000 0.02701 0.02701 2.05539 A1 1.88000 -0.00007 0.00000 -0.00961 -0.00963 1.87037 A2 1.90948 -0.00025 0.00000 0.00229 0.00226 1.91175 A3 1.91929 -0.00120 0.00000 -0.00429 -0.00436 1.91493 A4 1.89095 -0.00107 0.00000 -0.00498 -0.00500 1.88595 A5 1.91942 -0.00055 0.00000 -0.00056 -0.00057 1.91884 A6 1.94338 0.00304 0.00000 0.01632 0.01628 1.95966 A7 1.89094 -0.00107 0.00000 -0.00497 -0.00499 1.88595 A8 1.90952 -0.00025 0.00000 0.00226 0.00223 1.91175 A9 1.94340 0.00304 0.00000 0.01630 0.01626 1.95967 A10 1.88000 -0.00007 0.00000 -0.00960 -0.00962 1.87038 A11 1.91936 -0.00055 0.00000 -0.00053 -0.00054 1.91883 A12 1.91929 -0.00120 0.00000 -0.00429 -0.00436 1.91494 A13 2.01598 -0.00049 0.00000 -0.00172 -0.00172 2.01426 A14 2.17828 0.00158 0.00000 0.00703 0.00703 2.18531 A15 2.08878 -0.00109 0.00000 -0.00536 -0.00536 2.08342 A16 2.01595 -0.00049 0.00000 -0.00170 -0.00170 2.01425 A17 2.17830 0.00158 0.00000 0.00701 0.00701 2.18531 A18 2.08879 -0.00109 0.00000 -0.00536 -0.00536 2.08343 A19 2.12623 -0.00025 0.00000 -0.00152 -0.00152 2.12471 A20 2.12695 0.00036 0.00000 0.00217 0.00217 2.12912 A21 2.03000 -0.00011 0.00000 -0.00065 -0.00065 2.02935 A22 2.12623 -0.00025 0.00000 -0.00151 -0.00151 2.12471 A23 2.12695 0.00036 0.00000 0.00217 0.00217 2.12912 A24 2.03000 -0.00011 0.00000 -0.00065 -0.00065 2.02935 D1 1.09651 0.00083 0.00000 0.01306 0.01307 1.10958 D2 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D3 -1.01639 0.00032 0.00000 0.00684 0.00687 -1.00952 D4 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D5 -1.09652 -0.00083 0.00000 -0.01304 -0.01305 -1.10957 D6 1.02868 -0.00051 0.00000 -0.00621 -0.00619 1.02249 D7 -1.02865 0.00051 0.00000 0.00620 0.00618 -1.02247 D8 1.01643 -0.00032 0.00000 -0.00685 -0.00689 1.00955 D9 -3.14155 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D10 3.04197 -0.00054 0.00000 0.00353 0.00355 3.04552 D11 -0.11790 -0.00060 0.00000 0.00056 0.00057 -0.11733 D12 0.97446 0.00062 0.00000 0.01829 0.01829 0.99275 D13 -2.18541 0.00055 0.00000 0.01531 0.01532 -2.17010 D14 -1.12176 0.00036 0.00000 0.01435 0.01434 -1.10742 D15 2.00156 0.00029 0.00000 0.01138 0.01136 2.01292 D16 1.12205 -0.00036 0.00000 -0.01446 -0.01444 1.10760 D17 -2.00139 -0.00029 0.00000 -0.01136 -0.01134 -2.01274 D18 -0.97414 -0.00062 0.00000 -0.01841 -0.01842 -0.99256 D19 2.18560 -0.00055 0.00000 -0.01531 -0.01532 2.17028 D20 -3.04162 0.00053 0.00000 -0.00369 -0.00370 -3.04532 D21 0.11812 0.00060 0.00000 -0.00059 -0.00060 0.11752 D22 0.01940 0.00008 0.00000 0.00295 0.00295 0.02235 D23 -3.12586 0.00009 0.00000 0.00319 0.00319 -3.12267 D24 -3.14118 0.00002 0.00000 -0.00010 -0.00009 -3.14127 D25 -0.00325 0.00003 0.00000 0.00014 0.00014 -0.00311 D26 -0.01932 -0.00008 0.00000 -0.00303 -0.00303 -0.02235 D27 3.12589 -0.00009 0.00000 -0.00323 -0.00323 3.12266 D28 3.14113 -0.00002 0.00000 0.00015 0.00014 3.14127 D29 0.00315 -0.00003 0.00000 -0.00006 -0.00006 0.00309 Item Value Threshold Converged? Maximum Force 0.022378 0.000450 NO RMS Force 0.005331 0.000300 NO Maximum Displacement 0.078255 0.001800 NO RMS Displacement 0.023483 0.001200 NO Predicted change in Energy=-2.158524D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551269 0.169159 -0.519981 2 1 0 -0.661014 1.257852 -0.597175 3 1 0 -0.216463 -0.193178 -1.501041 4 6 0 0.551286 -0.169177 0.520044 5 1 0 0.216482 0.193159 1.501106 6 1 0 0.661043 -1.257868 0.597236 7 6 0 -1.879376 -0.452391 -0.167969 8 1 0 -1.898138 -1.543869 -0.159344 9 6 0 1.879392 0.452394 0.168052 10 1 0 1.898180 1.543874 0.159620 11 6 0 -2.986708 0.223944 0.145469 12 1 0 -3.011314 1.312602 0.148898 13 1 0 -3.914369 -0.279433 0.408284 14 6 0 2.986683 -0.223919 -0.145574 15 1 0 3.011257 -1.312578 -0.149196 16 1 0 3.914340 0.279475 -0.408373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096930 0.000000 3 H 1.098118 1.766377 0.000000 4 C 1.552982 2.180427 2.162129 0.000000 5 H 2.162131 2.511245 3.057709 1.098118 0.000000 6 H 2.180432 3.082742 2.511245 1.096930 1.766379 7 C 1.508013 2.143258 2.146986 2.541986 2.755933 8 H 2.208751 3.093835 2.540188 2.889815 3.200934 9 C 2.541993 2.772724 2.755947 1.508017 2.146977 10 H 2.889896 2.684031 3.201072 2.208748 2.540103 11 C 2.525309 2.651290 3.249499 3.579421 3.478379 12 H 2.794044 2.466482 3.577830 3.876279 3.674274 13 H 3.517578 3.736109 4.162628 4.468414 4.299015 14 C 3.579357 3.962989 3.478273 2.525313 3.249543 15 H 3.876160 4.504816 3.674060 2.794048 3.577919 16 H 4.468366 4.682599 4.298937 3.517581 4.162658 6 7 8 9 10 6 H 0.000000 7 C 2.772735 0.000000 8 H 2.683956 1.091674 0.000000 9 C 2.143262 3.880706 4.285090 0.000000 10 H 3.093828 4.285127 4.903869 1.091674 0.000000 11 C 3.963073 1.334863 2.098347 4.871512 5.060094 12 H 4.504946 2.120588 3.081169 4.965817 4.914951 13 H 4.682674 2.122070 2.446669 5.844737 6.096885 14 C 2.651305 4.871471 5.060034 1.334861 2.098350 15 H 2.466507 4.965738 4.914851 2.120587 3.081172 16 H 3.736123 5.844704 6.096844 2.122069 2.446676 11 12 13 14 15 11 C 0.000000 12 H 1.088942 0.000000 13 H 1.087665 1.848612 0.000000 14 C 5.997224 6.198676 6.923465 0.000000 15 H 6.198654 6.576610 7.024419 1.088942 0.000000 16 H 6.923459 7.024428 7.891007 1.087665 1.848611 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551504 0.169930 -0.519486 2 1 0 -0.663345 1.258675 -0.592843 3 1 0 -0.215821 -0.188279 -1.501762 4 6 0 0.551519 -0.169952 0.519539 5 1 0 0.215837 0.188256 1.501815 6 1 0 0.663372 -1.258695 0.592893 7 6 0 -1.878466 -0.455436 -0.169926 8 1 0 -1.895115 -1.546972 -0.165170 9 6 0 1.878481 0.455434 0.169997 10 1 0 1.895155 1.546971 0.165435 11 6 0 -2.987164 0.217638 0.145701 12 1 0 -3.013880 1.306228 0.152982 13 1 0 -3.913894 -0.288463 0.406560 14 6 0 2.987136 -0.217617 -0.145818 15 1 0 3.013820 -1.306207 -0.153292 16 1 0 3.913863 0.288501 -0.406659 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8639285 1.3408422 1.3227282 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A 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 211.4193205595 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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. Keep R1 integrals in memory in canonical form, NReq= 20575167. 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) = -234.611612801 A.U. after 11 cycles Convg = 0.1799D-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 -0.001035521 -0.001720049 0.002966394 2 1 0.000185863 0.000443152 -0.000376372 3 1 -0.000044595 0.000277525 -0.000765580 4 6 0.001038246 0.001721551 -0.002965054 5 1 0.000043955 -0.000278583 0.000765616 6 1 -0.000186421 -0.000443341 0.000375464 7 6 0.000946457 0.001784900 -0.000349104 8 1 -0.000667392 0.000003191 0.000370820 9 6 -0.000949956 -0.001784485 0.000349907 10 1 0.000668105 -0.000003311 -0.000372108 11 6 0.000550855 -0.000961192 -0.000245285 12 1 0.000347098 -0.000286575 -0.000044747 13 1 0.000530391 -0.000031097 -0.000319936 14 6 -0.000549690 0.000960503 0.000244527 15 1 -0.000347094 0.000286711 0.000045254 16 1 -0.000530302 0.000031101 0.000320202 ------------------------------------------------------------------- Cartesian Forces: Max 0.002966394 RMS 0.000925006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001974479 RMS 0.000581156 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= 9.56D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03199 0.04088 Eigenvalues --- 0.04090 0.05360 0.05418 0.09242 0.09252 Eigenvalues --- 0.12787 0.12804 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21837 0.21956 Eigenvalues --- 0.22001 0.22006 0.27314 0.30859 0.31462 Eigenvalues --- 0.34862 0.35331 0.35392 0.35425 0.36367 Eigenvalues --- 0.36371 0.36648 0.36698 0.36807 0.37729 Eigenvalues --- 0.62897 0.671001000.000001000.000001000.00000 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=-9.79888792D-05. Quartic linear search produced a step of -0.01826. Iteration 1 RMS(Cart)= 0.00874191 RMS(Int)= 0.00003337 Iteration 2 RMS(Cart)= 0.00004560 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R2 2.07514 0.00058 -0.00043 0.00252 0.00208 2.07723 R3 2.93471 -0.00153 0.00000 -0.00545 -0.00546 2.92925 R4 2.84973 -0.00185 0.00003 -0.00582 -0.00579 2.84394 R5 2.07514 0.00058 -0.00043 0.00252 0.00208 2.07723 R6 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R7 2.84974 -0.00185 0.00003 -0.00583 -0.00579 2.84394 R8 2.06296 0.00001 -0.00051 0.00110 0.00059 2.06356 R9 2.52252 -0.00197 -0.00065 -0.00172 -0.00236 2.52016 R10 2.06296 0.00001 -0.00051 0.00110 0.00059 2.06356 R11 2.52252 -0.00197 -0.00065 -0.00171 -0.00236 2.52016 R12 2.05780 -0.00029 -0.00049 0.00025 -0.00025 2.05755 R13 2.05539 -0.00051 -0.00049 -0.00033 -0.00083 2.05456 R14 2.05780 -0.00030 -0.00049 0.00025 -0.00025 2.05756 R15 2.05539 -0.00051 -0.00049 -0.00033 -0.00083 2.05456 A1 1.87037 -0.00024 0.00018 -0.00541 -0.00524 1.86514 A2 1.91175 -0.00009 -0.00004 0.00036 0.00031 1.91206 A3 1.91493 0.00003 0.00008 0.00119 0.00127 1.91620 A4 1.88595 0.00012 0.00009 0.00118 0.00127 1.88722 A5 1.91884 -0.00021 0.00001 -0.00113 -0.00112 1.91772 A6 1.95966 0.00036 -0.00030 0.00339 0.00308 1.96275 A7 1.88595 0.00012 0.00009 0.00118 0.00127 1.88722 A8 1.91175 -0.00009 -0.00004 0.00035 0.00031 1.91206 A9 1.95967 0.00036 -0.00030 0.00338 0.00308 1.96275 A10 1.87038 -0.00024 0.00018 -0.00541 -0.00524 1.86514 A11 1.91883 -0.00021 0.00001 -0.00111 -0.00111 1.91772 A12 1.91494 0.00003 0.00008 0.00119 0.00127 1.91620 A13 2.01426 0.00077 0.00003 0.00466 0.00469 2.01896 A14 2.18531 -0.00001 -0.00013 0.00025 0.00012 2.18543 A15 2.08342 -0.00076 0.00010 -0.00486 -0.00476 2.07866 A16 2.01425 0.00077 0.00003 0.00467 0.00470 2.01895 A17 2.18531 -0.00001 -0.00013 0.00025 0.00012 2.18543 A18 2.08343 -0.00076 0.00010 -0.00486 -0.00477 2.07866 A19 2.12471 -0.00026 0.00003 -0.00164 -0.00161 2.12310 A20 2.12912 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A21 2.02935 0.00044 0.00001 0.00267 0.00269 2.03203 A22 2.12471 -0.00026 0.00003 -0.00164 -0.00161 2.12310 A23 2.12912 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A24 2.02935 0.00044 0.00001 0.00267 0.00269 2.03203 D1 1.10958 0.00027 -0.00024 0.00560 0.00536 1.11494 D2 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D3 -1.00952 0.00022 -0.00013 0.00405 0.00393 -1.00559 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.10957 -0.00027 0.00024 -0.00559 -0.00536 -1.11493 D6 1.02249 -0.00005 0.00011 -0.00154 -0.00143 1.02106 D7 -1.02247 0.00005 -0.00011 0.00153 0.00142 -1.02105 D8 1.00955 -0.00022 0.00013 -0.00407 -0.00394 1.00561 D9 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D10 3.04552 -0.00011 -0.00006 0.01057 0.01050 3.05602 D11 -0.11733 -0.00006 -0.00001 0.01376 0.01375 -0.10358 D12 0.99275 0.00030 -0.00033 0.01712 0.01679 1.00954 D13 -2.17010 0.00035 -0.00028 0.02031 0.02003 -2.15006 D14 -1.10742 0.00004 -0.00026 0.01417 0.01391 -1.09351 D15 2.01292 0.00010 -0.00021 0.01736 0.01716 2.03007 D16 1.10760 -0.00005 0.00026 -0.01425 -0.01398 1.09362 D17 -2.01274 -0.00010 0.00021 -0.01742 -0.01721 -2.02995 D18 -0.99256 -0.00030 0.00034 -0.01721 -0.01687 -1.00943 D19 2.17028 -0.00035 0.00028 -0.02038 -0.02010 2.15018 D20 -3.04532 0.00011 0.00007 -0.01066 -0.01059 -3.05591 D21 0.11752 0.00006 0.00001 -0.01383 -0.01382 0.10370 D22 0.02235 -0.00008 -0.00005 -0.00304 -0.00309 0.01926 D23 -3.12267 -0.00017 -0.00006 -0.00587 -0.00592 -3.12859 D24 -3.14127 -0.00001 0.00000 0.00037 0.00037 -3.14091 D25 -0.00311 -0.00010 0.00000 -0.00245 -0.00246 -0.00557 D26 -0.02235 0.00008 0.00006 0.00302 0.00307 -0.01928 D27 3.12266 0.00017 0.00006 0.00586 0.00592 3.12858 D28 3.14127 0.00001 0.00000 -0.00037 -0.00037 3.14090 D29 0.00309 0.00010 0.00000 0.00247 0.00247 0.00557 Item Value Threshold Converged? Maximum Force 0.001974 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.025214 0.001800 NO RMS Displacement 0.008743 0.001200 NO Predicted change in Energy=-5.056067D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553902 0.171530 -0.514230 2 1 0 -0.662818 1.261509 -0.587102 3 1 0 -0.225563 -0.182864 -1.501593 4 6 0 0.553917 -0.171532 0.514283 5 1 0 0.225578 0.182856 1.501648 6 1 0 0.662836 -1.261512 0.587147 7 6 0 -1.878193 -0.450443 -0.161703 8 1 0 -1.899036 -1.542120 -0.146109 9 6 0 1.878206 0.450449 0.161760 10 1 0 1.899069 1.542127 0.146277 11 6 0 -2.987757 0.223826 0.142847 12 1 0 -3.013744 1.312323 0.139728 13 1 0 -3.914951 -0.281587 0.401559 14 6 0 2.987739 -0.223813 -0.142918 15 1 0 3.013703 -1.312311 -0.139908 16 1 0 3.914930 0.281605 -0.401631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097829 0.000000 3 H 1.099221 1.764568 0.000000 4 C 1.550095 2.178784 2.161360 0.000000 5 H 2.161361 2.513089 3.058879 1.099221 0.000000 6 H 2.178782 3.082508 2.513080 1.097829 1.764569 7 C 1.504949 2.142167 2.144316 2.539667 2.755659 8 H 2.209410 3.095650 2.546650 2.886452 3.194469 9 C 2.539667 2.770454 2.755662 1.504950 2.144315 10 H 2.886499 2.679526 3.194547 2.209410 2.546610 11 C 2.521534 2.648576 3.240262 3.582978 3.489061 12 H 2.789246 2.461243 3.564193 3.882051 3.691034 13 H 3.512924 3.732957 4.152508 4.471644 4.309279 14 C 3.582930 3.966112 3.488980 2.521535 3.240295 15 H 3.881972 4.510137 3.690892 2.789245 3.564248 16 H 4.471605 4.685124 4.309214 3.512925 4.152534 6 7 8 9 10 6 H 0.000000 7 C 2.770458 0.000000 8 H 2.679477 1.091987 0.000000 9 C 2.142169 3.876437 4.281667 0.000000 10 H 3.095647 4.281693 4.901395 1.091987 0.000000 11 C 3.966165 1.333612 2.094606 4.871274 5.061522 12 H 4.510216 2.118414 3.077681 4.967342 4.918189 13 H 4.685172 2.119943 2.439836 5.844146 6.098683 14 C 2.648582 4.871243 5.061473 1.333612 2.094607 15 H 2.461252 4.967287 4.918115 2.118414 3.077682 16 H 3.732962 5.844119 6.098644 2.119944 2.439838 11 12 13 14 15 11 C 0.000000 12 H 1.088811 0.000000 13 H 1.087227 1.849670 0.000000 14 C 5.999050 6.201403 6.924372 0.000000 15 H 6.201386 6.580046 7.025797 1.088811 0.000000 16 H 6.924369 7.025807 7.891092 1.087227 1.849669 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.554207 0.183004 -0.509934 2 1 0 -0.665624 1.274207 -0.555666 3 1 0 -0.224879 -0.145935 -1.505739 4 6 0 0.554219 -0.183013 0.509976 5 1 0 0.224891 0.145921 1.505783 6 1 0 0.665640 -1.274216 0.555700 7 6 0 -1.877122 -0.450601 -0.173312 8 1 0 -1.895449 -1.542373 -0.184913 9 6 0 1.877132 0.450600 0.173358 10 1 0 1.895480 1.542370 0.185071 11 6 0 -2.988292 0.213320 0.147675 12 1 0 -3.016789 1.301494 0.171657 13 1 0 -3.914363 -0.300512 0.393506 14 6 0 2.988271 -0.213310 -0.147757 15 1 0 3.016745 -1.301483 -0.171847 16 1 0 3.914339 0.300527 -0.393588 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0036234 1.3411095 1.3222459 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A 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 211.5714604440 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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. Keep R1 integrals in memory in canonical form, NReq= 20575167. 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) = -234.611681472 A.U. after 10 cycles Convg = 0.5081D-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 -0.000111158 -0.000548279 0.000959642 2 1 0.000016827 -0.000017240 -0.000094686 3 1 -0.000045239 0.000187432 -0.000189490 4 6 0.000111810 0.000548797 -0.000959322 5 1 0.000045130 -0.000187784 0.000189593 6 1 -0.000016905 0.000017187 0.000094512 7 6 0.000283694 0.000292622 -0.000190863 8 1 -0.000115714 0.000135346 0.000178800 9 6 -0.000284650 -0.000292698 0.000190717 10 1 0.000115840 -0.000135291 -0.000179310 11 6 -0.000275806 -0.000057431 -0.000120111 12 1 0.000070923 -0.000189630 0.000046753 13 1 0.000231380 0.000049842 -0.000102407 14 6 0.000276243 0.000057243 0.000120537 15 1 -0.000070975 0.000189686 -0.000046821 16 1 -0.000231399 -0.000049803 0.000102457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959642 RMS 0.000272860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000408944 RMS 0.000141087 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= 1.36D+00 RLast= 5.89D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00230 0.00472 0.00648 0.01704 0.01707 Eigenvalues --- 0.03149 0.03198 0.03198 0.03220 0.04059 Eigenvalues --- 0.04060 0.04984 0.05406 0.09170 0.09291 Eigenvalues --- 0.12813 0.12885 0.15542 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21284 0.21948 Eigenvalues --- 0.22000 0.22036 0.27150 0.31462 0.31909 Eigenvalues --- 0.35070 0.35331 0.35425 0.35486 0.36367 Eigenvalues --- 0.36431 0.36648 0.36712 0.36807 0.37331 Eigenvalues --- 0.62897 0.681791000.000001000.000001000.00000 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=-8.79364000D-06. Quartic linear search produced a step of 0.40602. Iteration 1 RMS(Cart)= 0.00797019 RMS(Int)= 0.00002333 Iteration 2 RMS(Cart)= 0.00003279 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07460 -0.00001 0.00069 -0.00035 0.00034 2.07493 R2 2.07723 0.00010 0.00085 -0.00002 0.00082 2.07805 R3 2.92925 -0.00041 -0.00222 -0.00046 -0.00267 2.92658 R4 2.84394 -0.00030 -0.00235 0.00036 -0.00199 2.84195 R5 2.07723 0.00010 0.00085 -0.00002 0.00082 2.07805 R6 2.07460 -0.00001 0.00069 -0.00035 0.00034 2.07493 R7 2.84394 -0.00031 -0.00235 0.00036 -0.00199 2.84195 R8 2.06356 -0.00013 0.00024 -0.00042 -0.00018 2.06338 R9 2.52016 -0.00016 -0.00096 0.00068 -0.00028 2.51988 R10 2.06356 -0.00013 0.00024 -0.00042 -0.00018 2.06337 R11 2.52016 -0.00016 -0.00096 0.00068 -0.00028 2.51988 R12 2.05755 -0.00019 -0.00010 -0.00042 -0.00052 2.05704 R13 2.05456 -0.00024 -0.00034 -0.00044 -0.00077 2.05379 R14 2.05756 -0.00019 -0.00010 -0.00042 -0.00052 2.05704 R15 2.05456 -0.00024 -0.00034 -0.00044 -0.00077 2.05379 A1 1.86514 -0.00006 -0.00213 -0.00125 -0.00338 1.86176 A2 1.91206 -0.00003 0.00013 0.00036 0.00049 1.91255 A3 1.91620 -0.00012 0.00051 -0.00105 -0.00054 1.91566 A4 1.88722 -0.00004 0.00052 -0.00015 0.00037 1.88759 A5 1.91772 -0.00010 -0.00046 -0.00010 -0.00056 1.91716 A6 1.96275 0.00033 0.00125 0.00204 0.00329 1.96604 A7 1.88722 -0.00004 0.00052 -0.00015 0.00037 1.88759 A8 1.91206 -0.00003 0.00012 0.00036 0.00049 1.91255 A9 1.96275 0.00033 0.00125 0.00204 0.00329 1.96603 A10 1.86514 -0.00006 -0.00213 -0.00125 -0.00338 1.86176 A11 1.91772 -0.00010 -0.00045 -0.00010 -0.00056 1.91716 A12 1.91620 -0.00012 0.00051 -0.00105 -0.00054 1.91566 A13 2.01896 0.00009 0.00191 -0.00045 0.00146 2.02041 A14 2.18543 0.00015 0.00005 0.00097 0.00102 2.18646 A15 2.07866 -0.00024 -0.00193 -0.00053 -0.00246 2.07620 A16 2.01895 0.00009 0.00191 -0.00045 0.00146 2.02042 A17 2.18543 0.00015 0.00005 0.00098 0.00102 2.18646 A18 2.07866 -0.00024 -0.00194 -0.00053 -0.00247 2.07620 A19 2.12310 -0.00002 -0.00065 0.00030 -0.00035 2.12275 A20 2.12803 -0.00006 -0.00044 -0.00020 -0.00064 2.12739 A21 2.03203 0.00008 0.00109 -0.00009 0.00100 2.03304 A22 2.12310 -0.00002 -0.00065 0.00030 -0.00035 2.12275 A23 2.12803 -0.00006 -0.00044 -0.00020 -0.00065 2.12739 A24 2.03203 0.00008 0.00109 -0.00008 0.00100 2.03304 D1 1.11494 0.00011 0.00218 0.00137 0.00355 1.11849 D2 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.00559 0.00006 0.00159 0.00031 0.00190 -1.00369 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.11493 -0.00011 -0.00218 -0.00138 -0.00355 -1.11848 D6 1.02106 -0.00006 -0.00058 -0.00107 -0.00165 1.01941 D7 -1.02105 0.00006 0.00058 0.00107 0.00165 -1.01941 D8 1.00561 -0.00006 -0.00160 -0.00031 -0.00191 1.00370 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 3.05602 -0.00004 0.00426 0.00678 0.01104 3.06706 D11 -0.10358 -0.00002 0.00558 0.00671 0.01230 -0.09129 D12 1.00954 0.00017 0.00682 0.00899 0.01580 1.02534 D13 -2.15006 0.00019 0.00813 0.00892 0.01705 -2.13301 D14 -1.09351 0.00007 0.00565 0.00789 0.01354 -1.07997 D15 2.03007 0.00009 0.00697 0.00782 0.01479 2.04487 D16 1.09362 -0.00007 -0.00568 -0.00791 -0.01358 1.08004 D17 -2.02995 -0.00009 -0.00699 -0.00785 -0.01484 -2.04479 D18 -1.00943 -0.00017 -0.00685 -0.00900 -0.01585 -1.02527 D19 2.15018 -0.00019 -0.00816 -0.00894 -0.01710 2.13308 D20 -3.05591 0.00003 -0.00430 -0.00679 -0.01109 -3.06700 D21 0.10370 0.00002 -0.00561 -0.00673 -0.01235 0.09135 D22 0.01926 -0.00006 -0.00126 -0.00190 -0.00315 0.01611 D23 -3.12859 -0.00004 -0.00240 0.00036 -0.00204 -3.13063 D24 -3.14091 -0.00005 0.00015 -0.00197 -0.00182 3.14046 D25 -0.00557 -0.00002 -0.00100 0.00028 -0.00072 -0.00628 D26 -0.01928 0.00006 0.00125 0.00191 0.00316 -0.01612 D27 3.12858 0.00004 0.00240 -0.00035 0.00205 3.13062 D28 3.14090 0.00005 -0.00015 0.00197 0.00182 -3.14046 D29 0.00557 0.00002 0.00100 -0.00029 0.00072 0.00628 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.021886 0.001800 NO RMS Displacement 0.007966 0.001200 NO Predicted change in Energy=-1.543926D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.556461 0.173737 -0.509651 2 1 0 -0.665465 1.264179 -0.578008 3 1 0 -0.233129 -0.173777 -1.501587 4 6 0 0.556472 -0.173735 0.509689 5 1 0 0.233138 0.173773 1.501626 6 1 0 0.665478 -1.264178 0.578039 7 6 0 -1.879462 -0.448351 -0.156974 8 1 0 -1.899721 -1.539825 -0.134595 9 6 0 1.879469 0.448358 0.157011 10 1 0 1.899743 1.539833 0.134696 11 6 0 -2.992002 0.224234 0.139680 12 1 0 -3.020371 1.312375 0.131863 13 1 0 -3.918149 -0.282913 0.397029 14 6 0 2.991991 -0.224224 -0.139721 15 1 0 3.020345 -1.312366 -0.131966 16 1 0 3.918135 0.282925 -0.397074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098007 0.000000 3 H 1.099657 1.762847 0.000000 4 C 1.548681 2.178029 2.160718 0.000000 5 H 2.160719 2.514230 3.059001 1.099657 0.000000 6 H 2.178027 3.082278 2.514222 1.098007 1.762848 7 C 1.503896 2.140985 2.143312 2.540399 2.757004 8 H 2.209368 3.095552 2.551917 2.883433 3.187903 9 C 2.540396 2.771734 2.757004 1.503896 2.143313 10 H 2.883460 2.676606 3.187949 2.209369 2.551899 11 C 2.521119 2.647515 3.234742 3.589841 3.501282 12 H 2.789065 2.460044 3.556054 3.891668 3.709176 13 H 3.511629 3.731507 4.146809 4.477370 4.319940 14 C 3.589810 3.972962 3.501232 2.521118 3.234763 15 H 3.891618 4.519152 3.709089 2.789063 3.556087 16 H 4.477344 4.690947 4.319898 3.511629 4.146827 6 7 8 9 10 6 H 0.000000 7 C 2.771738 0.000000 8 H 2.676578 1.091891 0.000000 9 C 2.140985 3.877143 4.280208 0.000000 10 H 3.095551 4.280225 4.898237 1.091891 0.000000 11 C 3.972995 1.333462 2.092895 4.876655 5.065570 12 H 4.519200 2.117842 3.076020 4.975499 4.925369 13 H 4.690978 2.119088 2.436494 5.848482 6.102383 14 C 2.647517 4.876636 5.065538 1.333462 2.092895 15 H 2.460047 4.975465 4.925322 2.117842 3.076019 16 H 3.731508 5.848465 6.102357 2.119089 2.436494 11 12 13 14 15 11 C 0.000000 12 H 1.088538 0.000000 13 H 1.086818 1.849665 0.000000 14 C 6.007275 6.211553 6.931203 0.000000 15 H 6.211542 6.591594 7.034366 1.088538 0.000000 16 H 6.931201 7.034373 7.896716 1.086818 1.849665 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.556962 0.193603 -0.501891 2 1 0 -0.669089 1.285647 -0.523945 3 1 0 -0.232645 -0.110596 -1.507638 4 6 0 0.556971 -0.193608 0.501919 5 1 0 0.232652 0.110586 1.507667 6 1 0 0.669100 -1.285652 0.523966 7 6 0 -1.878172 -0.446668 -0.176067 8 1 0 -1.895305 -1.538162 -0.200008 9 6 0 1.878178 0.446668 0.176094 10 1 0 1.895325 1.538161 0.200098 11 6 0 -2.992632 0.209542 0.148724 12 1 0 -3.024116 1.296949 0.187066 13 1 0 -3.917320 -0.310713 0.384225 14 6 0 2.992619 -0.209536 -0.148775 15 1 0 3.024089 -1.296941 -0.187179 16 1 0 3.917304 0.310722 -0.384280 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1250394 1.3385134 1.3190847 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A 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 211.5615843110 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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. Keep R1 integrals in memory in canonical form, NReq= 20575167. 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) = -234.611699625 A.U. after 9 cycles Convg = 0.6679D-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 0.000237093 0.000131343 -0.000105609 2 1 -0.000004503 -0.000034690 0.000059456 3 1 -0.000064375 0.000040718 0.000010061 4 6 -0.000237498 -0.000131281 0.000105486 5 1 0.000064520 -0.000040738 -0.000009926 6 1 0.000004561 0.000034711 -0.000059482 7 6 -0.000100432 -0.000174805 0.000107891 8 1 0.000074899 0.000020458 0.000044292 9 6 0.000100850 0.000174622 -0.000107947 10 1 -0.000075072 -0.000020417 -0.000044512 11 6 -0.000041054 0.000115914 -0.000075219 12 1 -0.000031194 -0.000001708 0.000019740 13 1 -0.000022365 -0.000006784 -0.000033154 14 6 0.000041017 -0.000115854 0.000075561 15 1 0.000031185 0.000001714 -0.000019819 16 1 0.000022369 0.000006798 0.000033183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237498 RMS 0.000086479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000146302 RMS 0.000046240 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= 1.18D+00 RLast= 5.10D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00230 0.00354 0.00648 0.01693 0.01704 Eigenvalues --- 0.03125 0.03198 0.03198 0.03227 0.04032 Eigenvalues --- 0.04034 0.05363 0.05395 0.09147 0.09328 Eigenvalues --- 0.12838 0.12913 0.15898 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16725 0.21752 0.21944 Eigenvalues --- 0.22000 0.22047 0.27045 0.31462 0.33438 Eigenvalues --- 0.35273 0.35331 0.35425 0.35661 0.36367 Eigenvalues --- 0.36476 0.36648 0.36726 0.36807 0.37479 Eigenvalues --- 0.62897 0.694421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.86226694D-06. Quartic linear search produced a step of 0.24336. Iteration 1 RMS(Cart)= 0.00498672 RMS(Int)= 0.00000838 Iteration 2 RMS(Cart)= 0.00001240 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 2.07493 -0.00004 0.00008 -0.00003 0.00006 2.07499 R2 2.07805 -0.00004 0.00020 -0.00007 0.00013 2.07819 R3 2.92658 -0.00005 -0.00065 -0.00024 -0.00089 2.92569 R4 2.84195 0.00015 -0.00048 0.00041 -0.00007 2.84188 R5 2.07805 -0.00004 0.00020 -0.00007 0.00014 2.07819 R6 2.07493 -0.00004 0.00008 -0.00003 0.00006 2.07499 R7 2.84195 0.00015 -0.00048 0.00041 -0.00007 2.84188 R8 2.06338 -0.00002 -0.00004 0.00004 -0.00001 2.06337 R9 2.51988 0.00011 -0.00007 0.00014 0.00007 2.51995 R10 2.06337 -0.00002 -0.00004 0.00004 -0.00001 2.06337 R11 2.51988 0.00011 -0.00007 0.00014 0.00007 2.51995 R12 2.05704 0.00000 -0.00013 0.00008 -0.00005 2.05699 R13 2.05379 0.00002 -0.00019 0.00013 -0.00006 2.05373 R14 2.05704 0.00000 -0.00013 0.00008 -0.00005 2.05699 R15 2.05379 0.00002 -0.00019 0.00013 -0.00006 2.05373 A1 1.86176 0.00000 -0.00082 0.00033 -0.00049 1.86127 A2 1.91255 0.00002 0.00012 0.00017 0.00029 1.91284 A3 1.91566 0.00000 -0.00013 0.00001 -0.00012 1.91554 A4 1.88759 0.00002 0.00009 0.00025 0.00034 1.88793 A5 1.91716 -0.00002 -0.00014 -0.00034 -0.00048 1.91668 A6 1.96604 -0.00002 0.00080 -0.00039 0.00041 1.96645 A7 1.88759 0.00002 0.00009 0.00025 0.00034 1.88793 A8 1.91255 0.00002 0.00012 0.00017 0.00029 1.91284 A9 1.96603 -0.00002 0.00080 -0.00039 0.00041 1.96644 A10 1.86176 0.00000 -0.00082 0.00033 -0.00049 1.86127 A11 1.91716 -0.00002 -0.00014 -0.00034 -0.00048 1.91668 A12 1.91566 0.00000 -0.00013 0.00001 -0.00012 1.91554 A13 2.02041 -0.00006 0.00035 -0.00032 0.00003 2.02045 A14 2.18646 0.00000 0.00025 -0.00013 0.00012 2.18658 A15 2.07620 0.00006 -0.00060 0.00047 -0.00013 2.07607 A16 2.02042 -0.00006 0.00036 -0.00032 0.00003 2.02045 A17 2.18646 0.00000 0.00025 -0.00013 0.00012 2.18658 A18 2.07620 0.00006 -0.00060 0.00047 -0.00013 2.07607 A19 2.12275 0.00005 -0.00009 0.00030 0.00022 2.12297 A20 2.12739 -0.00002 -0.00016 -0.00017 -0.00033 2.12706 A21 2.03304 -0.00002 0.00024 -0.00014 0.00011 2.03315 A22 2.12275 0.00005 -0.00009 0.00030 0.00022 2.12297 A23 2.12739 -0.00002 -0.00016 -0.00017 -0.00033 2.12706 A24 2.03304 -0.00002 0.00024 -0.00014 0.00011 2.03315 D1 1.11849 -0.00003 0.00086 -0.00063 0.00023 1.11873 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.00369 -0.00001 0.00046 -0.00013 0.00033 -1.00336 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.11848 0.00003 -0.00086 0.00063 -0.00024 -1.11872 D6 1.01941 0.00002 -0.00040 0.00050 0.00010 1.01951 D7 -1.01941 -0.00002 0.00040 -0.00050 -0.00010 -1.01951 D8 1.00370 0.00001 -0.00046 0.00013 -0.00034 1.00336 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 3.06706 0.00003 0.00269 0.00455 0.00724 3.07430 D11 -0.09129 0.00006 0.00299 0.00623 0.00923 -0.08206 D12 1.02534 0.00004 0.00385 0.00434 0.00818 1.03352 D13 -2.13301 0.00007 0.00415 0.00602 0.01017 -2.12284 D14 -1.07997 0.00004 0.00329 0.00451 0.00781 -1.07216 D15 2.04487 0.00006 0.00360 0.00619 0.00979 2.05466 D16 1.08004 -0.00004 -0.00331 -0.00453 -0.00784 1.07220 D17 -2.04479 -0.00006 -0.00361 -0.00621 -0.00982 -2.05462 D18 -1.02527 -0.00004 -0.00386 -0.00435 -0.00821 -1.03348 D19 2.13308 -0.00007 -0.00416 -0.00604 -0.01020 2.12288 D20 -3.06700 -0.00003 -0.00270 -0.00457 -0.00727 -3.07427 D21 0.09135 -0.00006 -0.00300 -0.00625 -0.00925 0.08210 D22 0.01611 -0.00002 -0.00077 -0.00089 -0.00166 0.01445 D23 -3.13063 -0.00004 -0.00050 -0.00193 -0.00243 -3.13306 D24 3.14046 0.00000 -0.00044 0.00083 0.00039 3.14084 D25 -0.00628 -0.00002 -0.00017 -0.00021 -0.00038 -0.00667 D26 -0.01612 0.00002 0.00077 0.00090 0.00166 -0.01446 D27 3.13062 0.00004 0.00050 0.00193 0.00243 3.13305 D28 -3.14046 0.00000 0.00044 -0.00083 -0.00038 -3.14085 D29 0.00628 0.00002 0.00017 0.00021 0.00038 0.00667 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.013139 0.001800 NO RMS Displacement 0.004986 0.001200 NO Predicted change in Energy=-3.968303D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557721 0.175613 -0.507276 2 1 0 -0.666707 1.266315 -0.571886 3 1 0 -0.237652 -0.168394 -1.501570 4 6 0 0.557728 -0.175608 0.507303 5 1 0 0.237658 0.168396 1.501596 6 1 0 0.666714 -1.266310 0.571909 7 6 0 -1.880046 -0.447212 -0.153537 8 1 0 -1.898806 -1.538632 -0.127683 9 6 0 1.880052 0.447218 0.153562 10 1 0 1.898820 1.538640 0.127743 11 6 0 -2.994411 0.224603 0.138143 12 1 0 -3.024766 1.312631 0.126490 13 1 0 -3.920327 -0.283466 0.394370 14 6 0 2.994405 -0.224596 -0.138164 15 1 0 3.024751 -1.312625 -0.126547 16 1 0 3.920319 0.283474 -0.394396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098036 0.000000 3 H 1.099729 1.762608 0.000000 4 C 1.548210 2.177850 2.160613 0.000000 5 H 2.160613 2.514485 3.059143 1.099729 0.000000 6 H 2.177849 3.082283 2.514481 1.098036 1.762609 7 C 1.503857 2.140883 2.142986 2.540319 2.757374 8 H 2.209352 3.095660 2.554320 2.880208 3.183233 9 C 2.540317 2.771854 2.757373 1.503857 2.142987 10 H 2.880223 2.673120 3.183259 2.209353 2.554310 11 C 2.521195 2.647171 3.231536 3.593625 3.508339 12 H 2.789405 2.459740 3.551340 3.897966 3.720700 13 H 3.511529 3.731155 4.143661 4.480777 4.326542 14 C 3.593606 3.976766 3.508308 2.521195 3.231549 15 H 3.897937 4.525054 3.720648 2.789404 3.551360 16 H 4.480760 4.694495 4.326516 3.511529 4.143672 6 7 8 9 10 6 H 0.000000 7 C 2.771856 0.000000 8 H 2.673103 1.091888 0.000000 9 C 2.140883 3.877196 4.278138 0.000000 10 H 3.095660 4.278149 4.894569 1.091888 0.000000 11 C 3.976785 1.333499 2.092848 4.879568 5.066608 12 H 4.525082 2.117981 3.076052 4.980654 4.928771 13 H 4.694513 2.118905 2.436089 5.851177 6.103575 14 C 2.647171 4.879556 5.066588 1.333500 2.092847 15 H 2.459740 4.980633 4.928741 2.117981 3.076051 16 H 3.731155 5.851166 6.103558 2.118906 2.436088 11 12 13 14 15 11 C 0.000000 12 H 1.088514 0.000000 13 H 1.086787 1.849679 0.000000 14 C 6.011991 6.218000 6.935457 0.000000 15 H 6.217993 6.599443 7.040215 1.088514 0.000000 16 H 6.935456 7.040220 7.900588 1.086787 1.849680 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558291 -0.200681 -0.497257 2 1 0 0.670837 -1.292916 -0.503437 3 1 0 0.237100 0.088590 -1.508475 4 6 0 -0.558297 0.200683 0.497274 5 1 0 -0.237105 -0.088585 1.508493 6 1 0 -0.670843 1.292918 0.503451 7 6 0 1.878577 0.444485 -0.177580 8 1 0 1.893774 1.535781 -0.210160 9 6 0 -1.878581 -0.444485 0.177596 10 1 0 -1.893787 -1.535780 0.210211 11 6 0 2.995129 -0.207125 0.149431 12 1 0 3.029036 -1.294114 0.196003 13 1 0 3.919382 0.316940 0.377946 14 6 0 -2.995121 0.207123 -0.149461 15 1 0 -3.029019 1.294110 -0.196068 16 1 0 -3.919372 -0.316944 -0.377980 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1878292 1.3371070 1.3172871 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A 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 211.5391769563 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 20575167. SCF Done: E(RB+HF-LYP) = -234.611705367 A.U. after 12 cycles Convg = 0.2333D-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 0.000167250 0.000168139 -0.000195684 2 1 -0.000007756 -0.000041992 0.000068089 3 1 -0.000041462 0.000012695 0.000035127 4 6 -0.000167571 -0.000168125 0.000195625 5 1 0.000041563 -0.000012698 -0.000035031 6 1 0.000007789 0.000042006 -0.000068101 7 6 -0.000189233 -0.000129849 0.000052616 8 1 0.000082937 0.000013813 0.000035447 9 6 0.000189635 0.000129712 -0.000052763 10 1 -0.000083083 -0.000013774 -0.000035543 11 6 0.000009523 0.000057087 -0.000092675 12 1 -0.000022183 0.000007822 0.000024030 13 1 -0.000041221 0.000001566 0.000013715 14 6 -0.000009598 -0.000057014 0.000092926 15 1 0.000022178 -0.000007823 -0.000024097 16 1 0.000041232 -0.000001564 -0.000013679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195684 RMS 0.000087316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000175595 RMS 0.000044123 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= 1.45D+00 RLast= 3.09D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00229 0.00230 0.00648 0.01704 0.01762 Eigenvalues --- 0.03137 0.03198 0.03198 0.03334 0.04028 Eigenvalues --- 0.04033 0.05393 0.05489 0.09157 0.09334 Eigenvalues --- 0.12841 0.12916 0.15990 0.15999 0.16000 Eigenvalues --- 0.16000 0.16016 0.16584 0.21860 0.21943 Eigenvalues --- 0.22000 0.22118 0.27547 0.31462 0.33326 Eigenvalues --- 0.35180 0.35331 0.35425 0.35512 0.36367 Eigenvalues --- 0.36420 0.36648 0.36710 0.36807 0.38047 Eigenvalues --- 0.62897 0.686991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.64287901D-07. Quartic linear search produced a step of 0.29355. Iteration 1 RMS(Cart)= 0.00208572 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07499 -0.00005 0.00002 -0.00012 -0.00011 2.07488 R2 2.07819 -0.00005 0.00004 -0.00012 -0.00008 2.07810 R3 2.92569 0.00008 -0.00026 0.00026 0.00000 2.92569 R4 2.84188 0.00018 -0.00002 0.00047 0.00045 2.84233 R5 2.07819 -0.00005 0.00004 -0.00012 -0.00008 2.07810 R6 2.07499 -0.00005 0.00002 -0.00012 -0.00011 2.07488 R7 2.84188 0.00018 -0.00002 0.00047 0.00045 2.84233 R8 2.06337 -0.00001 0.00000 -0.00004 -0.00005 2.06332 R9 2.51995 0.00007 0.00002 0.00001 0.00003 2.51998 R10 2.06337 -0.00001 0.00000 -0.00004 -0.00005 2.06332 R11 2.51995 0.00007 0.00002 0.00001 0.00003 2.51998 R12 2.05699 0.00001 -0.00001 0.00000 -0.00002 2.05698 R13 2.05373 0.00004 -0.00002 0.00008 0.00006 2.05379 R14 2.05699 0.00001 -0.00001 0.00000 -0.00002 2.05698 R15 2.05373 0.00004 -0.00002 0.00008 0.00006 2.05379 A1 1.86127 0.00002 -0.00014 0.00036 0.00022 1.86149 A2 1.91284 0.00001 0.00009 0.00002 0.00010 1.91294 A3 1.91554 -0.00001 -0.00004 -0.00012 -0.00015 1.91538 A4 1.88793 0.00001 0.00010 0.00006 0.00016 1.88809 A5 1.91668 -0.00001 -0.00014 -0.00015 -0.00029 1.91639 A6 1.96645 -0.00002 0.00012 -0.00014 -0.00001 1.96643 A7 1.88793 0.00001 0.00010 0.00006 0.00016 1.88809 A8 1.91284 0.00001 0.00009 0.00002 0.00010 1.91294 A9 1.96644 -0.00001 0.00012 -0.00013 -0.00001 1.96643 A10 1.86127 0.00002 -0.00014 0.00036 0.00021 1.86149 A11 1.91668 -0.00001 -0.00014 -0.00015 -0.00029 1.91639 A12 1.91554 -0.00001 -0.00004 -0.00012 -0.00015 1.91538 A13 2.02045 -0.00007 0.00001 -0.00038 -0.00037 2.02008 A14 2.18658 0.00000 0.00004 -0.00002 0.00001 2.18659 A15 2.07607 0.00007 -0.00004 0.00039 0.00035 2.07642 A16 2.02045 -0.00007 0.00001 -0.00038 -0.00037 2.02008 A17 2.18658 0.00000 0.00004 -0.00002 0.00001 2.18659 A18 2.07607 0.00007 -0.00004 0.00039 0.00035 2.07642 A19 2.12297 0.00002 0.00006 0.00009 0.00015 2.12312 A20 2.12706 0.00001 -0.00010 0.00009 -0.00001 2.12705 A21 2.03315 -0.00003 0.00003 -0.00017 -0.00014 2.03300 A22 2.12297 0.00002 0.00006 0.00009 0.00015 2.12312 A23 2.12706 0.00001 -0.00010 0.00009 -0.00001 2.12705 A24 2.03315 -0.00003 0.00003 -0.00017 -0.00014 2.03300 D1 1.11873 -0.00003 0.00007 -0.00047 -0.00040 1.11833 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.00336 -0.00001 0.00010 -0.00022 -0.00013 -1.00348 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.11872 0.00003 -0.00007 0.00047 0.00040 -1.11832 D6 1.01951 0.00002 0.00003 0.00024 0.00027 1.01978 D7 -1.01951 -0.00002 -0.00003 -0.00024 -0.00027 -1.01978 D8 1.00336 0.00001 -0.00010 0.00023 0.00013 1.00349 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 3.07430 0.00004 0.00213 0.00183 0.00396 3.07826 D11 -0.08206 0.00004 0.00271 0.00112 0.00382 -0.07823 D12 1.03352 0.00003 0.00240 0.00156 0.00396 1.03748 D13 -2.12284 0.00003 0.00299 0.00084 0.00382 -2.11902 D14 -1.07216 0.00004 0.00229 0.00168 0.00397 -1.06819 D15 2.05466 0.00003 0.00288 0.00096 0.00384 2.05850 D16 1.07220 -0.00004 -0.00230 -0.00168 -0.00398 1.06822 D17 -2.05462 -0.00003 -0.00288 -0.00097 -0.00385 -2.05847 D18 -1.03348 -0.00003 -0.00241 -0.00156 -0.00397 -1.03745 D19 2.12288 -0.00003 -0.00299 -0.00084 -0.00384 2.11905 D20 -3.07427 -0.00004 -0.00213 -0.00183 -0.00397 -3.07823 D21 0.08210 -0.00004 -0.00272 -0.00112 -0.00383 0.07826 D22 0.01445 -0.00001 -0.00049 -0.00011 -0.00059 0.01386 D23 -3.13306 0.00001 -0.00071 0.00084 0.00012 -3.13294 D24 3.14084 -0.00002 0.00011 -0.00085 -0.00074 3.14011 D25 -0.00667 0.00001 -0.00011 0.00009 -0.00002 -0.00668 D26 -0.01446 0.00001 0.00049 0.00011 0.00060 -0.01386 D27 3.13305 -0.00001 0.00071 -0.00083 -0.00012 3.13293 D28 -3.14085 0.00002 -0.00011 0.00085 0.00074 -3.14011 D29 0.00667 -0.00001 0.00011 -0.00009 0.00002 0.00668 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.005626 0.001800 NO RMS Displacement 0.002086 0.001200 NO Predicted change in Energy=-1.541714D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558142 0.176527 -0.506500 2 1 0 -0.667161 1.267277 -0.569231 3 1 0 -0.239301 -0.166111 -1.501612 4 6 0 0.558147 -0.176524 0.506520 5 1 0 0.239304 0.166109 1.501632 6 1 0 0.667169 -1.267275 0.569246 7 6 0 -1.880464 -0.446744 -0.152514 8 1 0 -1.898019 -1.538113 -0.124716 9 6 0 1.880467 0.446750 0.152535 10 1 0 1.898028 1.538120 0.124766 11 6 0 -2.995544 0.224761 0.137217 12 1 0 -3.026719 1.312743 0.124198 13 1 0 -3.921252 -0.283568 0.393822 14 6 0 2.995540 -0.224752 -0.137231 15 1 0 3.026711 -1.312734 -0.124240 16 1 0 3.921247 0.283580 -0.393836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097979 0.000000 3 H 1.099685 1.762669 0.000000 4 C 1.548211 2.177885 2.160700 0.000000 5 H 2.160700 2.514503 3.059233 1.099685 0.000000 6 H 2.177885 3.082292 2.514499 1.097979 1.762669 7 C 1.504097 2.140940 2.142950 2.540505 2.757753 8 H 2.209303 3.095613 2.555304 2.878391 3.180806 9 C 2.540505 2.772115 2.757756 1.504097 2.142951 10 H 2.878403 2.671176 3.180830 2.209303 2.555296 11 C 2.521433 2.647126 3.230390 3.595294 3.511312 12 H 2.789738 2.459761 3.549643 3.900686 3.725453 13 H 3.511805 3.731179 4.142853 4.482095 4.328935 14 C 3.595281 3.978462 3.511292 2.521433 3.230399 15 H 3.900666 4.527601 3.725417 2.789738 3.549658 16 H 4.482084 4.695946 4.328919 3.511805 4.142861 6 7 8 9 10 6 H 0.000000 7 C 2.772119 0.000000 8 H 2.671166 1.091864 0.000000 9 C 2.140940 3.877627 4.277091 0.000000 10 H 3.095612 4.277098 4.892384 1.091864 0.000000 11 C 3.978478 1.333517 2.093058 4.881086 5.066765 12 H 4.527623 2.118081 3.076247 4.983094 4.929901 13 H 4.695962 2.118944 2.436439 5.852481 6.103683 14 C 2.647126 4.881079 5.066754 1.333517 2.093058 15 H 2.459762 4.983082 4.929885 2.118081 3.076247 16 H 3.731179 5.852474 6.103675 2.118945 2.436438 11 12 13 14 15 11 C 0.000000 12 H 1.088506 0.000000 13 H 1.086821 1.849620 0.000000 14 C 6.014189 6.220920 6.937398 0.000000 15 H 6.220917 6.602944 7.042852 1.088506 0.000000 16 H 6.937396 7.042852 7.902332 1.086821 1.849620 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558783 0.203730 -0.495466 2 1 0 -0.671563 1.295901 -0.494733 3 1 0 -0.238831 -0.079412 -1.508762 4 6 0 0.558786 -0.203735 0.495477 5 1 0 0.238833 0.079404 1.508773 6 1 0 0.671569 -1.295906 0.494740 7 6 0 -1.878925 -0.443603 -0.178463 8 1 0 -1.892718 -1.534798 -0.214123 9 6 0 1.878927 0.443603 0.178476 10 1 0 1.892725 1.534796 0.214165 11 6 0 -2.996292 0.206091 0.149647 12 1 0 -3.031216 1.292877 0.199857 13 1 0 -3.920225 -0.319473 0.376163 14 6 0 2.996287 -0.206086 -0.149668 15 1 0 3.031206 -1.292871 -0.199907 16 1 0 3.920218 0.319481 -0.376184 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2096255 1.3363926 1.3164271 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A 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 211.5188440781 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 20575167. SCF Done: E(RB+HF-LYP) = -234.611707445 A.U. after 12 cycles Convg = 0.2311D-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 0.000056164 0.000077079 -0.000104287 2 1 0.000000128 -0.000010825 0.000043645 3 1 -0.000011871 0.000015434 0.000007565 4 6 -0.000056262 -0.000077045 0.000104293 5 1 0.000011949 -0.000015437 -0.000007527 6 1 -0.000000148 0.000010820 -0.000043675 7 6 -0.000067162 -0.000039245 0.000056318 8 1 0.000037048 -0.000000281 0.000014482 9 6 0.000067294 0.000039190 -0.000056378 10 1 -0.000037122 0.000000286 -0.000014571 11 6 0.000012939 0.000009369 -0.000043145 12 1 -0.000009893 0.000010427 0.000000940 13 1 -0.000024491 0.000003589 -0.000005645 14 6 -0.000012964 -0.000009334 0.000043305 15 1 0.000009892 -0.000010436 -0.000000971 16 1 0.000024500 -0.000003591 0.000005650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104293 RMS 0.000038854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063746 RMS 0.000019738 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= 1.35D+00 RLast= 1.37D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00230 0.00230 0.00648 0.01704 0.01794 Eigenvalues --- 0.03144 0.03198 0.03198 0.03418 0.04029 Eigenvalues --- 0.04035 0.04964 0.05393 0.09203 0.09335 Eigenvalues --- 0.12841 0.12954 0.14706 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16094 0.21681 0.21944 Eigenvalues --- 0.22000 0.22063 0.27287 0.30121 0.31462 Eigenvalues --- 0.35062 0.35331 0.35425 0.35427 0.36367 Eigenvalues --- 0.36419 0.36648 0.36705 0.36807 0.37937 Eigenvalues --- 0.62897 0.679701000.000001000.000001000.00000 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=-1.05390999D-07. Quartic linear search produced a step of 0.30048. Iteration 1 RMS(Cart)= 0.00071026 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07488 -0.00002 -0.00003 -0.00003 -0.00006 2.07482 R2 2.07810 -0.00001 -0.00002 -0.00003 -0.00006 2.07805 R3 2.92569 0.00003 0.00000 0.00008 0.00008 2.92577 R4 2.84233 0.00006 0.00014 0.00013 0.00027 2.84260 R5 2.07810 -0.00001 -0.00002 -0.00003 -0.00006 2.07805 R6 2.07488 -0.00002 -0.00003 -0.00003 -0.00006 2.07482 R7 2.84233 0.00006 0.00014 0.00013 0.00027 2.84260 R8 2.06332 0.00000 -0.00001 0.00001 -0.00001 2.06332 R9 2.51998 0.00002 0.00001 0.00000 0.00001 2.52000 R10 2.06332 0.00000 -0.00001 0.00001 -0.00001 2.06332 R11 2.51998 0.00002 0.00001 0.00000 0.00001 2.52000 R12 2.05698 0.00001 0.00000 0.00002 0.00002 2.05700 R13 2.05379 0.00002 0.00002 0.00004 0.00006 2.05385 R14 2.05698 0.00001 0.00000 0.00002 0.00002 2.05700 R15 2.05379 0.00002 0.00002 0.00004 0.00006 2.05385 A1 1.86149 0.00001 0.00006 0.00015 0.00021 1.86170 A2 1.91294 0.00001 0.00003 -0.00001 0.00002 1.91296 A3 1.91538 0.00000 -0.00005 -0.00002 -0.00006 1.91532 A4 1.88809 0.00000 0.00005 -0.00003 0.00002 1.88810 A5 1.91639 0.00001 -0.00009 0.00010 0.00001 1.91640 A6 1.96643 -0.00002 0.00000 -0.00017 -0.00017 1.96626 A7 1.88809 0.00000 0.00005 -0.00003 0.00002 1.88811 A8 1.91294 0.00001 0.00003 -0.00001 0.00002 1.91296 A9 1.96643 -0.00002 0.00000 -0.00017 -0.00017 1.96626 A10 1.86149 0.00001 0.00006 0.00015 0.00021 1.86170 A11 1.91639 0.00001 -0.00009 0.00010 0.00001 1.91640 A12 1.91538 0.00000 -0.00005 -0.00002 -0.00006 1.91532 A13 2.02008 -0.00003 -0.00011 -0.00013 -0.00024 2.01984 A14 2.18659 0.00000 0.00000 -0.00003 -0.00002 2.18657 A15 2.07642 0.00003 0.00011 0.00016 0.00027 2.07669 A16 2.02008 -0.00003 -0.00011 -0.00013 -0.00024 2.01984 A17 2.18659 0.00000 0.00000 -0.00003 -0.00002 2.18656 A18 2.07642 0.00003 0.00011 0.00017 0.00027 2.07669 A19 2.12312 0.00000 0.00005 -0.00001 0.00004 2.12316 A20 2.12705 0.00001 0.00000 0.00008 0.00008 2.12713 A21 2.03300 -0.00002 -0.00004 -0.00008 -0.00012 2.03288 A22 2.12312 0.00000 0.00005 -0.00001 0.00004 2.12316 A23 2.12705 0.00001 0.00000 0.00008 0.00008 2.12713 A24 2.03300 -0.00002 -0.00004 -0.00008 -0.00012 2.03288 D1 1.11833 -0.00001 -0.00012 -0.00016 -0.00028 1.11805 D2 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D3 -1.00348 -0.00001 -0.00004 -0.00016 -0.00020 -1.00368 D4 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D5 -1.11832 0.00001 0.00012 0.00014 0.00026 -1.11806 D6 1.01978 0.00000 0.00008 0.00000 0.00008 1.01986 D7 -1.01978 0.00000 -0.00008 -0.00001 -0.00010 -1.01987 D8 1.00349 0.00001 0.00004 0.00014 0.00018 1.00367 D9 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D10 3.07826 0.00003 0.00119 -0.00020 0.00099 3.07925 D11 -0.07823 0.00004 0.00115 0.00042 0.00157 -0.07666 D12 1.03748 0.00001 0.00119 -0.00043 0.00076 1.03824 D13 -2.11902 0.00002 0.00115 0.00020 0.00134 -2.11767 D14 -1.06819 0.00002 0.00119 -0.00035 0.00085 -1.06734 D15 2.05850 0.00003 0.00115 0.00028 0.00143 2.05993 D16 1.06822 -0.00002 -0.00120 0.00034 -0.00085 1.06737 D17 -2.05847 -0.00003 -0.00116 -0.00028 -0.00143 -2.05990 D18 -1.03745 -0.00001 -0.00119 0.00042 -0.00077 -1.03822 D19 2.11905 -0.00002 -0.00115 -0.00020 -0.00135 2.11770 D20 -3.07823 -0.00003 -0.00119 0.00020 -0.00099 -3.07922 D21 0.07826 -0.00004 -0.00115 -0.00042 -0.00157 0.07669 D22 0.01386 0.00000 -0.00018 -0.00003 -0.00021 0.01365 D23 -3.13294 -0.00001 0.00004 -0.00055 -0.00051 -3.13344 D24 3.14011 0.00001 -0.00022 0.00061 0.00038 3.14049 D25 -0.00668 0.00000 -0.00001 0.00009 0.00008 -0.00660 D26 -0.01386 0.00000 0.00018 0.00003 0.00021 -0.01365 D27 3.13293 0.00001 -0.00004 0.00055 0.00051 3.13344 D28 -3.14011 -0.00001 0.00022 -0.00061 -0.00038 -3.14049 D29 0.00668 0.00000 0.00001 -0.00009 -0.00008 0.00660 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001765 0.001800 YES RMS Displacement 0.000710 0.001200 YES Predicted change in Energy=-3.946843D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.098 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0997 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5482 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5041 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.0997 -DE/DX = 0.0 ! ! R6 R(4,6) 1.098 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5041 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.0919 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3335 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0919 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3335 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0885 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0868 -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) 106.6554 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6036 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.7434 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.1793 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.801 -DE/DX = 0.0 ! ! A6 A(4,1,7) 112.6682 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.1793 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6035 -DE/DX = 0.0 ! ! A9 A(1,4,9) 112.6682 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.6554 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.8011 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.7434 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.7421 -DE/DX = 0.0 ! ! A14 A(1,7,11) 125.2823 -DE/DX = 0.0 ! ! A15 A(8,7,11) 118.9702 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.7422 -DE/DX = 0.0 ! ! A17 A(4,9,14) 125.2823 -DE/DX = 0.0 ! ! A18 A(10,9,14) 118.9702 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.6459 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.871 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.4826 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.6458 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.871 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4826 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 64.0755 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0003 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -57.4954 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 180.0002 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -64.075 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 58.4294 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -58.4289 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 57.4958 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) 180.0002 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 176.3713 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) -4.4825 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 59.4431 -DE/DX = 0.0 ! ! D13 D(3,1,7,11) -121.4107 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -61.2029 -DE/DX = 0.0 ! ! D15 D(4,1,7,11) 117.9433 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) 61.2045 -DE/DX = 0.0 ! ! D17 D(1,4,9,14) -117.9415 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -59.4415 -DE/DX = 0.0 ! ! D19 D(5,4,9,14) 121.4125 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) -176.3697 -DE/DX = 0.0 ! ! D21 D(6,4,9,14) 4.4842 -DE/DX = 0.0 ! ! D22 D(1,7,11,12) 0.7939 -DE/DX = 0.0 ! ! D23 D(1,7,11,13) -179.504 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) 179.9149 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) -0.383 -DE/DX = 0.0 ! ! D26 D(4,9,14,15) -0.7942 -DE/DX = 0.0 ! ! D27 D(4,9,14,16) 179.5038 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -179.915 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 0.383 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558142 0.176527 -0.506500 2 1 0 -0.667161 1.267277 -0.569231 3 1 0 -0.239301 -0.166111 -1.501612 4 6 0 0.558147 -0.176524 0.506520 5 1 0 0.239304 0.166109 1.501632 6 1 0 0.667169 -1.267275 0.569246 7 6 0 -1.880464 -0.446744 -0.152514 8 1 0 -1.898019 -1.538113 -0.124716 9 6 0 1.880467 0.446750 0.152535 10 1 0 1.898028 1.538120 0.124766 11 6 0 -2.995544 0.224761 0.137217 12 1 0 -3.026719 1.312743 0.124198 13 1 0 -3.921252 -0.283568 0.393822 14 6 0 2.995540 -0.224752 -0.137231 15 1 0 3.026711 -1.312734 -0.124240 16 1 0 3.921247 0.283580 -0.393836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097979 0.000000 3 H 1.099685 1.762669 0.000000 4 C 1.548211 2.177885 2.160700 0.000000 5 H 2.160700 2.514503 3.059233 1.099685 0.000000 6 H 2.177885 3.082292 2.514499 1.097979 1.762669 7 C 1.504097 2.140940 2.142950 2.540505 2.757753 8 H 2.209303 3.095613 2.555304 2.878391 3.180806 9 C 2.540505 2.772115 2.757756 1.504097 2.142951 10 H 2.878403 2.671176 3.180830 2.209303 2.555296 11 C 2.521433 2.647126 3.230390 3.595294 3.511312 12 H 2.789738 2.459761 3.549643 3.900686 3.725453 13 H 3.511805 3.731179 4.142853 4.482095 4.328935 14 C 3.595281 3.978462 3.511292 2.521433 3.230399 15 H 3.900666 4.527601 3.725417 2.789738 3.549658 16 H 4.482084 4.695946 4.328919 3.511805 4.142861 6 7 8 9 10 6 H 0.000000 7 C 2.772119 0.000000 8 H 2.671166 1.091864 0.000000 9 C 2.140940 3.877627 4.277091 0.000000 10 H 3.095612 4.277098 4.892384 1.091864 0.000000 11 C 3.978478 1.333517 2.093058 4.881086 5.066765 12 H 4.527623 2.118081 3.076247 4.983094 4.929901 13 H 4.695962 2.118944 2.436439 5.852481 6.103683 14 C 2.647126 4.881079 5.066754 1.333517 2.093058 15 H 2.459762 4.983082 4.929885 2.118081 3.076247 16 H 3.731179 5.852474 6.103675 2.118945 2.436438 11 12 13 14 15 11 C 0.000000 12 H 1.088506 0.000000 13 H 1.086821 1.849620 0.000000 14 C 6.014189 6.220920 6.937398 0.000000 15 H 6.220917 6.602944 7.042852 1.088506 0.000000 16 H 6.937396 7.042852 7.902332 1.086821 1.849620 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558783 0.203730 -0.495466 2 1 0 -0.671563 1.295901 -0.494733 3 1 0 -0.238831 -0.079412 -1.508762 4 6 0 0.558786 -0.203735 0.495477 5 1 0 0.238833 0.079404 1.508773 6 1 0 0.671569 -1.295906 0.494740 7 6 0 -1.878925 -0.443603 -0.178463 8 1 0 -1.892718 -1.534798 -0.214123 9 6 0 1.878927 0.443603 0.178476 10 1 0 1.892725 1.534796 0.214165 11 6 0 -2.996292 0.206091 0.149647 12 1 0 -3.031216 1.292877 0.199857 13 1 0 -3.920225 -0.319473 0.376163 14 6 0 2.996287 -0.206086 -0.149668 15 1 0 3.031206 -1.292871 -0.199907 16 1 0 3.920218 0.319481 -0.376184 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2096255 1.3363926 1.3164271 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18733 -10.18720 -10.18697 -10.18692 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80864 -0.76794 -0.70909 -0.63057 Alpha occ. eigenvalues -- -0.55567 -0.54733 -0.47502 -0.45803 -0.43915 Alpha occ. eigenvalues -- -0.40072 -0.39961 -0.38027 -0.35071 -0.33816 Alpha occ. eigenvalues -- -0.32901 -0.25918 -0.24659 Alpha virt. eigenvalues -- 0.01973 0.02760 0.10982 0.11381 0.12819 Alpha virt. eigenvalues -- 0.14697 0.15097 0.15808 0.18785 0.18841 Alpha virt. eigenvalues -- 0.19123 0.20577 0.24357 0.29691 0.31244 Alpha virt. eigenvalues -- 0.37509 0.37757 0.48804 0.51616 0.53017 Alpha virt. eigenvalues -- 0.53160 0.54861 0.58022 0.60604 0.60706 Alpha virt. eigenvalues -- 0.65059 0.66967 0.67849 0.68785 0.70382 Alpha virt. eigenvalues -- 0.74635 0.76345 0.79329 0.83496 0.84907 Alpha virt. eigenvalues -- 0.86683 0.87574 0.90021 0.90121 0.93149 Alpha virt. eigenvalues -- 0.93349 0.95893 0.96559 0.99366 1.10453 Alpha virt. eigenvalues -- 1.17554 1.18965 1.30541 1.31101 1.33783 Alpha virt. eigenvalues -- 1.37823 1.47361 1.48740 1.60786 1.62048 Alpha virt. eigenvalues -- 1.67761 1.71165 1.75425 1.85508 1.90183 Alpha virt. eigenvalues -- 1.91195 1.94112 1.98992 1.99940 2.01684 Alpha virt. eigenvalues -- 2.08893 2.13641 2.20156 2.23396 2.25343 Alpha virt. eigenvalues -- 2.34948 2.35716 2.41778 2.46433 2.51785 Alpha virt. eigenvalues -- 2.59924 2.61895 2.78325 2.78838 2.85169 Alpha virt. eigenvalues -- 2.93573 4.10567 4.12866 4.18590 4.32288 Alpha virt. eigenvalues -- 4.39428 4.51458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054569 0.367778 0.363050 0.352024 -0.043984 -0.038442 2 H 0.367778 0.597775 -0.035524 -0.038442 -0.004595 0.005361 3 H 0.363050 -0.035524 0.596356 -0.043984 0.006304 -0.004595 4 C 0.352024 -0.038442 -0.043984 5.054568 0.363050 0.367778 5 H -0.043984 -0.004595 0.006304 0.363050 0.596356 -0.035525 6 H -0.038442 0.005361 -0.004595 0.367778 -0.035525 0.597775 7 C 0.388302 -0.037928 -0.032291 -0.041172 0.000488 -0.002046 8 H -0.056802 0.005400 -0.002028 -0.002063 -0.000169 0.004010 9 C -0.041172 -0.002046 0.000488 0.388302 -0.032290 -0.037928 10 H -0.002063 0.004010 -0.000169 -0.056802 -0.002028 0.005400 11 C -0.032414 -0.006802 0.000909 -0.001684 0.001700 0.000080 12 H -0.012394 0.007089 0.000152 0.000192 0.000069 0.000020 13 H 0.004903 0.000054 -0.000207 -0.000102 -0.000052 0.000005 14 C -0.001684 0.000080 0.001700 -0.032414 0.000909 -0.006802 15 H 0.000192 0.000020 0.000069 -0.012394 0.000152 0.007089 16 H -0.000102 0.000005 -0.000052 0.004903 -0.000207 0.000054 7 8 9 10 11 12 1 C 0.388302 -0.056802 -0.041172 -0.002063 -0.032414 -0.012394 2 H -0.037928 0.005400 -0.002046 0.004010 -0.006802 0.007089 3 H -0.032291 -0.002028 0.000488 -0.000169 0.000909 0.000152 4 C -0.041172 -0.002063 0.388302 -0.056802 -0.001684 0.000192 5 H 0.000488 -0.000169 -0.032290 -0.002028 0.001700 0.000069 6 H -0.002046 0.004010 -0.037928 0.005400 0.000080 0.000020 7 C 4.770601 0.367113 0.003982 0.000027 0.685048 -0.035321 8 H 0.367113 0.610072 0.000027 0.000006 -0.047497 0.006121 9 C 0.003982 0.000027 4.770601 0.367113 -0.000042 -0.000008 10 H 0.000027 0.000006 0.367113 0.610072 0.000000 0.000000 11 C 0.685048 -0.047497 -0.000042 0.000000 5.006832 0.368744 12 H -0.035321 0.006121 -0.000008 0.000000 0.368744 0.574905 13 H -0.024719 -0.008203 0.000002 0.000000 0.365393 -0.043769 14 C -0.000042 0.000000 0.685048 -0.047497 -0.000001 0.000000 15 H -0.000008 0.000000 -0.035321 0.006121 0.000000 0.000000 16 H 0.000002 0.000000 -0.024719 -0.008203 0.000000 0.000000 13 14 15 16 1 C 0.004903 -0.001684 0.000192 -0.000102 2 H 0.000054 0.000080 0.000020 0.000005 3 H -0.000207 0.001700 0.000069 -0.000052 4 C -0.000102 -0.032414 -0.012394 0.004903 5 H -0.000052 0.000909 0.000152 -0.000207 6 H 0.000005 -0.006802 0.007089 0.000054 7 C -0.024719 -0.000042 -0.000008 0.000002 8 H -0.008203 0.000000 0.000000 0.000000 9 C 0.000002 0.685048 -0.035321 -0.024719 10 H 0.000000 -0.047497 0.006121 -0.008203 11 C 0.365393 -0.000001 0.000000 0.000000 12 H -0.043769 0.000000 0.000000 0.000000 13 H 0.568431 0.000000 0.000000 0.000000 14 C 0.000000 5.006832 0.368744 0.365393 15 H 0.000000 0.368744 0.574905 -0.043769 16 H 0.000000 0.365393 -0.043769 0.568431 Mulliken atomic charges: 1 1 C -0.301761 2 H 0.137766 3 H 0.149823 4 C -0.301761 5 H 0.149823 6 H 0.137766 7 C -0.042037 8 H 0.124013 9 C -0.042038 10 H 0.124013 11 C -0.340266 12 H 0.134200 13 H 0.138263 14 C -0.340266 15 H 0.134200 16 H 0.138263 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014172 2 H 0.000000 3 H 0.000000 4 C -0.014173 5 H 0.000000 6 H 0.000000 7 C 0.081975 8 H 0.000000 9 C 0.081975 10 H 0.000000 11 C -0.067803 12 H 0.000000 13 H 0.000000 14 C -0.067803 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 925.3100 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= -38.3819 YY= -35.7909 ZZ= -40.5404 XY= 0.1502 XZ= -1.1559 YZ= 0.4010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1441 YY= 2.4468 ZZ= -2.3026 XY= 0.1502 XZ= -1.1559 YZ= 0.4010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0001 XXZ= -0.0001 XZZ= 0.0001 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1037.0195 YYYY= -100.3623 ZZZZ= -84.2611 XXXY= 8.0741 XXXZ= -27.5743 YYYX= -1.1890 YYYZ= 0.8082 ZZZX= 0.3115 ZZZY= 0.9434 XXYY= -186.8597 XXZZ= -215.6054 YYZZ= -33.4455 XXYZ= -0.0762 YYXZ= -0.4139 ZZXY= 0.1111 N-N= 2.115188440781D+02 E-N=-9.650050714692D+02 KE= 2.322235705154D+02 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C6H10|PCUSER|10-Feb-2011|0||# opt rb 3lyp/6-31g(d) geom=connectivity||Cope Rearrangement Tutorial DFT calcu lation Anti2 Reactant||0,1|C,-0.5581421392,0.1765265397,-0.5065003755| H,-0.6671613187,1.2672773314,-0.5692310921|H,-0.23930066,-0.1661108177 ,-1.5016118684|C,0.5581473314,-0.1765244556,0.5065195238|H,0.239304290 8,0.1661089131,1.5016317796|H,0.6671690544,-1.2672752141,0.5692462585| C,-1.880463789,-0.4467440164,-0.1525139703|H,-1.8980193971,-1.53811261 46,-0.1247157867|C,1.8804672639,0.4467504654,0.1525346987|H,1.89802759 63,1.5381196778,0.1247656083|C,-2.9955438867,0.224761364,0.1372174815| H,-3.0267191329,1.3127429199,0.1241980661|H,-3.9212517408,-0.283567998 7,0.3938224898|C,2.9955403163,-0.2247520422,-0.1372309191|H,3.02671116 77,-1.3127340673,-0.1242401105|H,3.9212466334,0.2835801255,-0.39383587 35||Version=IA32W-G03RevE.01|State=1-A|HF=-234.6117074|RMSD=2.311e-009 |RMSF=3.885e-005|Thermal=0.|Dipole=0.0000008,0.0000001,0.0000006|PG=C0 1 [X(C6H10)]||@ WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Job cpu time: 0 days 0 hours 5 minutes 17.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 10 12:24:42 2011.