Entering Link 1 = C:\G03W\l1.exe PID= 4140. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 14-Feb-2011 ****************************************** %mem=250MB %chk=H:\Comp. Labs Deuce\Mod 3\react_gauche_opt.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- React_Gauche_Opt ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.15243 2.63595 0.03695 H -0.84601 3.14924 -0.85048 H -2.21696 2.52789 0.03693 C -0.49515 1.24385 0.07765 H 0.56938 1.35191 0.07767 H -0.79658 0.68185 -0.78154 C -0.93616 0.50509 1.35489 H -1.1717 1.05945 2.23926 C -0.71859 3.44481 1.27353 H -0.48818 2.94064 2.18875 C -0.62862 4.79515 1.20256 H -0.85903 5.29932 0.28734 H -0.32719 5.35715 2.06174 C -1.02593 -0.84712 1.35877 H -0.79039 -1.40148 0.47439 H -1.33235 -1.36042 2.2462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,14) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,14) 120.0 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -60.0 estimate D2E/DX2 ! ! D7 D(9,1,4,5) -60.0 estimate D2E/DX2 ! ! D8 D(9,1,4,6) 180.0 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -150.0 estimate D2E/DX2 ! ! D11 D(2,1,9,11) 30.0 estimate D2E/DX2 ! ! D12 D(3,1,9,10) 90.0 estimate D2E/DX2 ! ! D13 D(3,1,9,11) -90.0 estimate D2E/DX2 ! ! D14 D(4,1,9,10) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,9,11) 150.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -30.0 estimate D2E/DX2 ! ! D17 D(1,4,7,14) 150.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 90.0 estimate D2E/DX2 ! ! D19 D(5,4,7,14) -90.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -150.0 estimate D2E/DX2 ! ! D21 D(6,4,7,14) 30.0 estimate D2E/DX2 ! ! D22 D(4,7,14,15) 0.0 estimate D2E/DX2 ! ! D23 D(4,7,14,16) 180.0 estimate D2E/DX2 ! ! D24 D(8,7,14,15) 180.0 estimate D2E/DX2 ! ! D25 D(8,7,14,16) 0.0 estimate D2E/DX2 ! ! D26 D(1,9,11,12) -0.0001 estimate D2E/DX2 ! ! D27 D(1,9,11,13) -179.9999 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 179.9999 estimate D2E/DX2 ! ! D29 D(10,9,11,13) 0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.152426 2.635947 0.036950 2 1 0 -0.846008 3.149239 -0.850484 3 1 0 -2.216956 2.527891 0.036926 4 6 0 -0.495151 1.243850 0.077646 5 1 0 0.569379 1.351905 0.077669 6 1 0 -0.796585 0.681851 -0.781537 7 6 0 -0.936162 0.505093 1.354887 8 1 0 -1.171702 1.059447 2.239259 9 6 0 -0.718586 3.444805 1.273530 10 1 0 -0.488181 2.940636 2.188750 11 6 0 -0.628624 4.795152 1.202556 12 1 0 -0.859027 5.299321 0.287336 13 1 0 -0.327188 5.357151 2.061738 14 6 0 -1.025933 -0.847125 1.358766 15 1 0 -0.790394 -1.401478 0.474394 16 1 0 -1.332350 -1.360417 2.246200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 3.024610 1.070000 0.000000 6 H 2.148263 2.468846 2.468846 1.070000 1.747303 7 C 2.514809 3.444314 2.732978 1.540000 2.148263 8 H 2.708485 3.744306 2.845902 2.272510 2.790944 9 C 1.540000 2.148263 2.148263 2.514809 2.732978 10 H 2.272510 3.067328 2.790944 2.708485 2.845902 11 C 2.509019 2.640315 3.003658 3.727598 3.815302 12 H 2.691159 2.432624 3.096368 4.077159 4.203141 13 H 3.490808 3.691218 3.959267 4.569910 4.558767 14 C 3.727598 4.569911 3.815302 2.509019 3.003658 15 H 4.077159 4.739981 4.203142 2.691159 3.096368 16 H 4.569911 5.492083 4.558768 3.490808 3.959267 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 3.067328 1.070000 0.000000 9 C 3.444314 2.948875 2.613022 0.000000 10 H 3.744306 2.613022 2.002156 1.070000 0.000000 11 C 4.569911 4.303765 3.914739 1.355200 2.105120 12 H 4.739981 4.912254 4.678067 2.105120 3.052261 13 H 5.492083 4.940947 4.383490 2.105120 2.425200 14 C 2.640315 1.355200 2.105120 4.303765 3.914739 15 H 2.432624 2.105120 3.052261 4.912254 4.678066 16 H 3.691218 2.105120 2.425200 4.940947 4.383490 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 5.658405 6.241363 6.282950 0.000000 15 H 6.241363 6.703761 6.957966 1.070000 0.000000 16 H 6.282950 6.957966 6.794858 1.070000 1.853294 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 -0.680316 0.808373 -0.360652 2 1 0 -1.231693 1.682025 -0.082053 3 1 0 -0.522938 0.808373 -1.419015 4 6 0 0.680316 0.808373 0.360652 5 1 0 0.522938 0.808373 1.419015 6 1 0 1.231693 1.682025 0.082053 7 6 0 1.473886 -0.449031 -0.040322 8 1 0 0.955802 -1.349181 -0.297655 9 6 0 -1.473886 -0.449032 0.040322 10 1 0 -0.955802 -1.349181 0.297655 11 6 0 -2.828403 -0.415471 0.067256 12 1 0 -3.346487 0.484679 -0.190076 13 1 0 -3.379779 -1.289122 0.345856 14 6 0 2.828403 -0.415471 -0.067256 15 1 0 3.346487 0.484679 0.190077 16 1 0 3.379779 -1.289122 -0.345854 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7514171 1.6088562 1.4629124 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1012860778 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.677645830 A.U. after 11 cycles Convg = 0.5766D-08 -V/T = 2.0023 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17766 -11.17765 -11.16592 -11.16579 -11.16039 Alpha occ. eigenvalues -- -11.16035 -1.09643 -1.03912 -0.97268 -0.85556 Alpha occ. eigenvalues -- -0.78447 -0.74391 -0.64287 -0.64096 -0.61024 Alpha occ. eigenvalues -- -0.58414 -0.54738 -0.53725 -0.51468 -0.46777 Alpha occ. eigenvalues -- -0.46632 -0.35558 -0.35083 Alpha virt. eigenvalues -- 0.17069 0.18448 0.28077 0.30231 0.30297 Alpha virt. eigenvalues -- 0.31588 0.33513 0.34547 0.36144 0.38150 Alpha virt. eigenvalues -- 0.38886 0.41692 0.45241 0.47947 0.54295 Alpha virt. eigenvalues -- 0.54850 0.58783 0.85003 0.93844 0.94411 Alpha virt. eigenvalues -- 0.97243 0.99883 1.00939 1.02346 1.03454 Alpha virt. eigenvalues -- 1.06433 1.09912 1.10324 1.11327 1.12036 Alpha virt. eigenvalues -- 1.19456 1.20283 1.28498 1.32228 1.34594 Alpha virt. eigenvalues -- 1.36502 1.37861 1.38666 1.44028 1.44030 Alpha virt. eigenvalues -- 1.44629 1.52826 1.62722 1.63643 1.66941 Alpha virt. eigenvalues -- 1.75466 1.76918 2.01756 2.05089 2.24759 Alpha virt. eigenvalues -- 2.52875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.447862 0.394714 0.382174 0.246963 -0.046047 -0.039094 2 H 0.394714 0.480653 -0.021360 -0.039094 -0.001184 -0.001680 3 H 0.382174 -0.021360 0.494434 -0.046047 0.003395 -0.001184 4 C 0.246963 -0.039094 -0.046047 5.447862 0.382174 0.394714 5 H -0.046047 -0.001184 0.003395 0.382174 0.494434 -0.021360 6 H -0.039094 -0.001680 -0.001184 0.394714 -0.021360 0.480653 7 C -0.089054 0.003850 -0.000425 0.271423 -0.047962 -0.045519 8 H -0.003955 0.000028 0.000596 -0.031168 0.001158 0.001492 9 C 0.271423 -0.045519 -0.047962 -0.089054 -0.000425 0.003850 10 H -0.031168 0.001492 0.001158 -0.003955 0.000596 0.000028 11 C -0.082277 -0.000418 -0.001212 0.002651 0.000196 -0.000049 12 H -0.001381 0.001521 0.000271 0.000017 0.000008 0.000000 13 H 0.002596 0.000067 -0.000061 -0.000076 -0.000003 0.000000 14 C 0.002651 -0.000049 0.000196 -0.082277 -0.001212 -0.000418 15 H 0.000017 0.000000 0.000008 -0.001381 0.000271 0.001521 16 H -0.000076 0.000000 -0.000003 0.002596 -0.000061 0.000067 7 8 9 10 11 12 1 C -0.089054 -0.003955 0.271423 -0.031168 -0.082277 -0.001381 2 H 0.003850 0.000028 -0.045519 0.001492 -0.000418 0.001521 3 H -0.000425 0.000596 -0.047962 0.001158 -0.001212 0.000271 4 C 0.271423 -0.031168 -0.089054 -0.003955 0.002651 0.000017 5 H -0.047962 0.001158 -0.000425 0.000596 0.000196 0.000008 6 H -0.045519 0.001492 0.003850 0.000028 -0.000049 0.000000 7 C 5.310822 0.397435 -0.005609 0.000052 0.000171 -0.000003 8 H 0.397435 0.441025 0.000052 0.002286 0.000108 0.000000 9 C -0.005609 0.000052 5.310822 0.397435 0.541371 -0.054292 10 H 0.000052 0.002286 0.397435 0.441025 -0.038142 0.001924 11 C 0.000171 0.000108 0.541371 -0.038142 5.206050 0.400285 12 H -0.000003 0.000000 -0.054292 0.001924 0.400285 0.462818 13 H 0.000002 -0.000003 -0.051928 -0.001078 0.394706 -0.018839 14 C 0.541371 -0.038142 0.000171 0.000108 -0.000001 0.000000 15 H -0.054292 0.001924 -0.000003 0.000000 0.000000 0.000000 16 H -0.051928 -0.001078 0.000002 -0.000003 0.000000 0.000000 13 14 15 16 1 C 0.002596 0.002651 0.000017 -0.000076 2 H 0.000067 -0.000049 0.000000 0.000000 3 H -0.000061 0.000196 0.000008 -0.000003 4 C -0.000076 -0.082277 -0.001381 0.002596 5 H -0.000003 -0.001212 0.000271 -0.000061 6 H 0.000000 -0.000418 0.001521 0.000067 7 C 0.000002 0.541371 -0.054292 -0.051928 8 H -0.000003 -0.038142 0.001924 -0.001078 9 C -0.051928 0.000171 -0.000003 0.000002 10 H -0.001078 0.000108 0.000000 -0.000003 11 C 0.394706 -0.000001 0.000000 0.000000 12 H -0.018839 0.000000 0.000000 0.000000 13 H 0.464413 0.000000 0.000000 0.000000 14 C 0.000000 5.206050 0.400285 0.394706 15 H 0.000000 0.400285 0.462818 -0.018839 16 H 0.000000 0.394706 -0.018839 0.464413 Mulliken atomic charges: 1 1 C -0.455347 2 H 0.226979 3 H 0.236024 4 C -0.455347 5 H 0.236024 6 H 0.226979 7 C -0.230333 8 H 0.228242 9 C -0.230333 10 H 0.228242 11 C -0.423438 12 H 0.207670 13 H 0.210204 14 C -0.423438 15 H 0.207670 16 H 0.210204 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007656 2 H 0.000000 3 H 0.000000 4 C 0.007656 5 H 0.000000 6 H 0.000000 7 C -0.002091 8 H 0.000000 9 C -0.002091 10 H 0.000000 11 C -0.005565 12 H 0.000000 13 H 0.000000 14 C -0.005565 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 841.1664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2567 Z= 0.0000 Tot= 0.2567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5672 YY= -36.5016 ZZ= -42.0441 XY= 0.0000 XZ= -0.0998 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4705 YY= 2.5360 ZZ= -3.0065 XY= 0.0000 XZ= -0.0998 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.0135 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.4028 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.8339 YYZ= 0.0000 XYZ= 3.8854 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -886.6958 YYYY= -156.0354 ZZZZ= -69.1754 XXXY= 0.0000 XXXZ= -3.0505 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.2159 ZZZY= 0.0000 XXYY= -167.2946 XXZZ= -188.5617 YYZZ= -40.6789 XXYZ= 0.0000 YYXZ= -5.0572 ZZXY= 0.0000 N-N= 2.151012860778D+02 E-N=-9.682573673315D+02 KE= 2.311354237206D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017152829 -0.003380627 0.023939638 2 1 0.000072655 0.006931744 -0.007158430 3 1 -0.010749497 -0.001746092 -0.001122548 4 6 -0.017288520 0.004706786 0.023615850 5 1 0.010755992 0.001682525 -0.001156801 6 1 -0.000032943 -0.007319914 -0.006761301 7 6 0.003216262 -0.058116731 -0.021821434 8 1 0.000138243 0.000362191 -0.000558333 9 6 -0.003082604 0.056809823 -0.025044291 10 1 -0.000135115 -0.000392767 -0.000538056 11 6 -0.000706645 -0.053548926 0.010288338 12 1 0.000883221 0.005246707 0.000197799 13 1 -0.000105053 0.005652966 -0.000987228 14 6 0.000656738 0.054039155 0.007292051 15 1 -0.000885243 -0.005227667 0.000484823 16 1 0.000109680 -0.005699173 -0.000670077 ------------------------------------------------------------------- Cartesian Forces: Max 0.058116731 RMS 0.018254650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042989244 RMS 0.009867328 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.10546354D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.765 Iteration 1 RMS(Cart)= 0.11700861 RMS(Int)= 0.00267609 Iteration 2 RMS(Cart)= 0.00493789 RMS(Int)= 0.00041373 Iteration 3 RMS(Cart)= 0.00000564 RMS(Int)= 0.00041373 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00928 0.00000 0.01805 0.01805 2.04006 R2 2.02201 0.01087 0.00000 0.02114 0.02114 2.04314 R3 2.91018 0.01267 0.00000 0.03164 0.03164 2.94181 R4 2.91018 -0.00657 0.00000 -0.01641 -0.01641 2.89377 R5 2.02201 0.01087 0.00000 0.02114 0.02114 2.04314 R6 2.02201 0.00928 0.00000 0.01805 0.01805 2.04006 R7 2.91018 -0.00657 0.00000 -0.01641 -0.01641 2.89377 R8 2.02201 -0.00030 0.00000 -0.00059 -0.00059 2.02142 R9 2.56096 -0.04299 0.00000 -0.05868 -0.05868 2.50228 R10 2.02201 -0.00030 0.00000 -0.00059 -0.00059 2.02142 R11 2.56096 -0.04299 0.00000 -0.05868 -0.05868 2.50228 R12 2.02201 0.00211 0.00000 0.00411 0.00411 2.02612 R13 2.02201 0.00215 0.00000 0.00417 0.00417 2.02618 R14 2.02201 0.00211 0.00000 0.00411 0.00411 2.02612 R15 2.02201 0.00215 0.00000 0.00417 0.00417 2.02618 A1 1.91063 0.00192 0.00000 -0.01715 -0.01753 1.89311 A2 1.91063 -0.00345 0.00000 -0.00932 -0.00854 1.90209 A3 1.91063 -0.01074 0.00000 -0.04804 -0.04792 1.86271 A4 1.91063 -0.00695 0.00000 -0.01289 -0.01422 1.89641 A5 1.91063 -0.00314 0.00000 0.00940 0.00845 1.91908 A6 1.91063 0.02235 0.00000 0.07799 0.07760 1.98823 A7 1.91063 -0.00695 0.00000 -0.01289 -0.01422 1.89641 A8 1.91063 -0.00345 0.00000 -0.00932 -0.00854 1.90209 A9 1.91063 0.02235 0.00000 0.07799 0.07760 1.98823 A10 1.91063 0.00192 0.00000 -0.01715 -0.01753 1.89311 A11 1.91063 -0.00314 0.00000 0.00940 0.00845 1.91908 A12 1.91063 -0.01074 0.00000 -0.04804 -0.04792 1.86271 A13 2.09440 -0.00716 0.00000 -0.02337 -0.02337 2.07102 A14 2.09440 0.01310 0.00000 0.04156 0.04156 2.13596 A15 2.09440 -0.00594 0.00000 -0.01820 -0.01820 2.07619 A16 2.09440 -0.00716 0.00000 -0.02337 -0.02337 2.07102 A17 2.09440 0.01310 0.00000 0.04156 0.04156 2.13596 A18 2.09440 -0.00594 0.00000 -0.01820 -0.01820 2.07619 A19 2.09440 0.00299 0.00000 0.01261 0.01261 2.10700 A20 2.09440 0.00388 0.00000 0.01640 0.01640 2.11079 A21 2.09440 -0.00687 0.00000 -0.02901 -0.02901 2.06538 A22 2.09440 0.00299 0.00000 0.01261 0.01261 2.10700 A23 2.09440 0.00388 0.00000 0.01640 0.01640 2.11079 A24 2.09440 -0.00687 0.00000 -0.02901 -0.02901 2.06538 D1 1.04720 -0.00037 0.00000 0.04336 0.04341 1.09060 D2 -1.04720 0.00365 0.00000 0.07797 0.07807 -0.96913 D3 3.14159 0.00523 0.00000 0.09474 0.09475 -3.04684 D4 3.14159 -0.00438 0.00000 0.00876 0.00875 -3.13285 D5 1.04720 -0.00037 0.00000 0.04336 0.04341 1.09060 D6 -1.04720 0.00121 0.00000 0.06014 0.06009 -0.98710 D7 -1.04720 0.00121 0.00000 0.06014 0.06009 -0.98710 D8 3.14159 0.00523 0.00000 0.09475 0.09475 -3.04684 D9 1.04720 0.00680 0.00000 0.11152 0.11144 1.15864 D10 -2.61799 -0.00324 0.00000 -0.02614 -0.02563 -2.64363 D11 0.52360 -0.00349 0.00000 -0.03184 -0.03133 0.49227 D12 1.57080 0.00289 0.00000 0.01852 0.01886 1.58966 D13 -1.57080 0.00265 0.00000 0.01282 0.01317 -1.55763 D14 -0.52360 -0.00036 0.00000 -0.01921 -0.02006 -0.54366 D15 2.61799 -0.00061 0.00000 -0.02491 -0.02576 2.59224 D16 -0.52360 -0.00036 0.00000 -0.01921 -0.02006 -0.54366 D17 2.61799 -0.00061 0.00000 -0.02491 -0.02576 2.59224 D18 1.57080 0.00289 0.00000 0.01852 0.01886 1.58966 D19 -1.57080 0.00265 0.00000 0.01282 0.01317 -1.55763 D20 -2.61799 -0.00324 0.00000 -0.02614 -0.02563 -2.64363 D21 0.52360 -0.00349 0.00000 -0.03184 -0.03133 0.49227 D22 0.00000 -0.00021 0.00000 -0.00241 -0.00240 -0.00240 D23 3.14159 -0.00011 0.00000 -0.00085 -0.00084 3.14075 D24 3.14159 -0.00045 0.00000 -0.00811 -0.00811 3.13348 D25 0.00000 -0.00036 0.00000 -0.00655 -0.00655 -0.00655 D26 0.00000 -0.00021 0.00000 -0.00240 -0.00240 -0.00240 D27 -3.14159 -0.00011 0.00000 -0.00085 -0.00084 3.14075 D28 3.14159 -0.00045 0.00000 -0.00810 -0.00811 3.13348 D29 0.00000 -0.00036 0.00000 -0.00655 -0.00655 -0.00655 Item Value Threshold Converged? Maximum Force 0.042989 0.000450 NO RMS Force 0.009867 0.000300 NO Maximum Displacement 0.347745 0.001800 NO RMS Displacement 0.113994 0.001200 NO Predicted change in Energy=-1.090261D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.147168 2.650112 0.122280 2 1 0 -0.857749 3.141627 -0.794279 3 1 0 -2.222680 2.539587 0.126776 4 6 0 -0.500897 1.234461 0.163602 5 1 0 0.574590 1.345237 0.168062 6 1 0 -0.785163 0.692585 -0.725777 7 6 0 -0.943686 0.384485 1.357926 8 1 0 -1.190980 0.877120 2.274652 9 6 0 -0.711059 3.565397 1.269885 10 1 0 -0.469075 3.124655 2.214036 11 6 0 -0.617249 4.879081 1.132751 12 1 0 -0.845746 5.349826 0.196939 13 1 0 -0.310118 5.498360 1.952383 14 6 0 -1.036923 -0.934815 1.293684 15 1 0 -0.803168 -1.456944 0.386878 16 1 0 -1.348820 -1.507503 2.144789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079552 0.000000 3 H 1.081185 1.753234 0.000000 4 C 1.556741 2.163831 2.160844 0.000000 5 H 2.160844 2.490927 3.041857 1.081185 0.000000 6 H 2.163831 2.451075 2.490927 1.079552 1.753234 7 C 2.588686 3.498744 2.792135 1.531318 2.154990 8 H 2.788929 3.828495 2.905439 2.249542 2.788206 9 C 1.531318 2.112315 2.154990 2.588686 2.792135 10 H 2.249542 3.033367 2.788206 2.788929 2.905439 11 C 2.504030 2.605769 3.010420 3.773068 3.852163 12 H 2.717514 2.420496 3.130226 4.129923 4.249109 13 H 3.487470 3.660361 3.968007 4.627847 4.605968 14 C 3.773068 4.583566 3.852163 2.504030 3.010420 15 H 4.129923 4.748155 4.249109 2.717514 3.130226 16 H 4.627847 5.522109 4.605968 3.487470 3.968007 6 7 8 9 10 6 H 0.000000 7 C 2.112315 0.000000 8 H 3.033367 1.069687 0.000000 9 C 3.498744 3.190622 2.909762 0.000000 10 H 3.828495 2.909762 2.361406 1.069687 0.000000 11 C 4.583566 4.512058 4.201047 1.324149 2.066190 12 H 4.748155 5.100206 4.943802 2.086514 3.026871 13 H 5.522109 5.187149 4.715468 2.088757 2.393367 14 C 2.605769 1.324149 2.066190 4.512058 4.201047 15 H 2.420496 2.086514 3.026871 5.100206 4.943802 16 H 3.660361 2.088757 2.393367 5.187149 4.715468 11 12 13 14 15 11 C 0.000000 12 H 1.072174 0.000000 13 H 1.072209 1.841343 0.000000 14 C 5.831245 6.382485 6.507525 0.000000 15 H 6.382485 6.809553 7.146340 1.072174 0.000000 16 H 6.507525 7.146340 7.085058 1.072209 1.841343 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 -0.690991 0.726588 -0.358319 2 1 0 -1.221628 1.629912 -0.097815 3 1 0 -0.526468 0.722109 -1.426904 4 6 0 0.690991 0.726588 0.358319 5 1 0 0.526468 0.722109 1.426904 6 1 0 1.221628 1.629912 0.097815 7 6 0 1.594900 -0.444836 -0.036201 8 1 0 1.140897 -1.375640 -0.303998 9 6 0 -1.594900 -0.444836 0.036201 10 1 0 -1.140897 -1.375640 0.303997 11 6 0 -2.914933 -0.344109 0.063415 12 1 0 -3.399337 0.577562 -0.192381 13 1 0 -3.525926 -1.179805 0.342575 14 6 0 2.914933 -0.344109 -0.063415 15 1 0 3.399337 0.577562 0.192381 16 1 0 3.525926 -1.179805 -0.342575 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0953528 1.4916586 1.3848800 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.4388386761 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.685920640 A.U. after 11 cycles Convg = 0.2466D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006904221 -0.002386008 0.010400677 2 1 -0.002062185 -0.001033131 -0.004922920 3 1 -0.003131255 0.000029864 0.000440855 4 6 -0.006963018 0.002960820 0.010212007 5 1 0.003128685 -0.000004749 0.000459676 6 1 0.002090383 0.000757501 -0.004961007 7 6 0.001521403 -0.008920478 -0.010195149 8 1 0.000711592 0.004351731 0.002510087 9 6 -0.001461869 0.008338212 -0.010684935 10 1 -0.000726572 -0.004205198 0.002744604 11 6 0.000271160 -0.014503338 0.003526124 12 1 0.000683842 0.003876878 -0.000047233 13 1 -0.000512522 0.002784476 -0.001259324 14 6 -0.000288911 0.014677257 0.002710795 15 1 -0.000684186 -0.003873592 0.000164996 16 1 0.000519234 -0.002850247 -0.001099253 ------------------------------------------------------------------- Cartesian Forces: Max 0.014677257 RMS 0.005246512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007978523 RMS 0.003074008 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= 7.59D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00235 0.00237 0.00266 0.01218 0.01220 Eigenvalues --- 0.02679 0.02681 0.02681 0.02682 0.03856 Eigenvalues --- 0.04098 0.05301 0.05385 0.09385 0.09487 Eigenvalues --- 0.12880 0.13226 0.14797 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16077 0.20594 0.22000 Eigenvalues --- 0.22041 0.25968 0.27932 0.28519 0.32371 Eigenvalues --- 0.36254 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38295 Eigenvalues --- 0.53930 0.540121000.000001000.000001000.00000 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=-4.09330536D-03. Quartic linear search produced a step of 0.10430. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.989 Iteration 1 RMS(Cart)= 0.06406256 RMS(Int)= 0.00188897 Iteration 2 RMS(Cart)= 0.00223632 RMS(Int)= 0.00007481 Iteration 3 RMS(Cart)= 0.00000273 RMS(Int)= 0.00007476 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04006 0.00316 0.00188 0.00994 0.01182 2.05188 R2 2.04314 0.00311 0.00220 0.00997 0.01217 2.05532 R3 2.94181 -0.00645 0.00330 -0.02241 -0.01911 2.92270 R4 2.89377 -0.00700 -0.00171 -0.02690 -0.02861 2.86516 R5 2.04314 0.00311 0.00220 0.00997 0.01217 2.05532 R6 2.04006 0.00316 0.00188 0.00994 0.01182 2.05188 R7 2.89377 -0.00700 -0.00171 -0.02690 -0.02861 2.86516 R8 2.02142 0.00399 -0.00006 0.01139 0.01133 2.03275 R9 2.50228 -0.00798 -0.00612 -0.01873 -0.02485 2.47743 R10 2.02142 0.00399 -0.00006 0.01139 0.01133 2.03275 R11 2.50228 -0.00798 -0.00612 -0.01873 -0.02485 2.47743 R12 2.02612 0.00160 0.00043 0.00478 0.00521 2.03132 R13 2.02618 0.00050 0.00044 0.00164 0.00207 2.02825 R14 2.02612 0.00160 0.00043 0.00478 0.00521 2.03132 R15 2.02618 0.00050 0.00044 0.00164 0.00207 2.02825 A1 1.89311 -0.00141 -0.00183 -0.01300 -0.01489 1.87821 A2 1.90209 -0.00057 -0.00089 -0.00464 -0.00547 1.89662 A3 1.86271 0.00421 -0.00500 0.03781 0.03285 1.89556 A4 1.89641 0.00207 -0.00148 0.00214 0.00046 1.89687 A5 1.91908 0.00049 0.00088 -0.00503 -0.00428 1.91480 A6 1.98823 -0.00473 0.00809 -0.01714 -0.00910 1.97913 A7 1.89641 0.00207 -0.00148 0.00214 0.00046 1.89687 A8 1.90209 -0.00057 -0.00089 -0.00464 -0.00547 1.89662 A9 1.98823 -0.00473 0.00809 -0.01714 -0.00910 1.97913 A10 1.89311 -0.00141 -0.00183 -0.01300 -0.01489 1.87821 A11 1.91908 0.00049 0.00088 -0.00503 -0.00428 1.91480 A12 1.86271 0.00421 -0.00500 0.03781 0.03285 1.89556 A13 2.07102 -0.00569 -0.00244 -0.03373 -0.03621 2.03481 A14 2.13596 0.00545 0.00433 0.02831 0.03260 2.16855 A15 2.07619 0.00025 -0.00190 0.00551 0.00357 2.07976 A16 2.07102 -0.00569 -0.00244 -0.03373 -0.03621 2.03481 A17 2.13596 0.00545 0.00433 0.02831 0.03260 2.16855 A18 2.07619 0.00025 -0.00190 0.00551 0.00357 2.07976 A19 2.10700 0.00280 0.00132 0.01901 0.02033 2.12733 A20 2.11079 0.00167 0.00171 0.01182 0.01353 2.12433 A21 2.06538 -0.00447 -0.00303 -0.03083 -0.03386 2.03153 A22 2.10700 0.00280 0.00132 0.01901 0.02033 2.12733 A23 2.11079 0.00167 0.00171 0.01182 0.01353 2.12433 A24 2.06538 -0.00447 -0.00303 -0.03083 -0.03386 2.03153 D1 1.09060 0.00132 0.00453 0.07778 0.08230 1.17291 D2 -0.96913 0.00216 0.00814 0.09477 0.10289 -0.86624 D3 -3.04684 0.00024 0.00988 0.06106 0.07093 -2.97591 D4 -3.13285 0.00049 0.00091 0.06080 0.06172 -3.07113 D5 1.09060 0.00132 0.00453 0.07778 0.08230 1.17291 D6 -0.98710 -0.00060 0.00627 0.04407 0.05035 -0.93675 D7 -0.98710 -0.00060 0.00627 0.04407 0.05035 -0.93675 D8 -3.04684 0.00024 0.00988 0.06106 0.07093 -2.97591 D9 1.15864 -0.00168 0.01162 0.02734 0.03898 1.19762 D10 -2.64363 -0.00021 -0.00267 -0.11391 -0.11646 -2.76009 D11 0.49227 0.00008 -0.00327 -0.09542 -0.09872 0.39355 D12 1.58966 -0.00117 0.00197 -0.11720 -0.11510 1.47456 D13 -1.55763 -0.00087 0.00137 -0.09871 -0.09736 -1.65499 D14 -0.54366 -0.00088 -0.00209 -0.10405 -0.10617 -0.64983 D15 2.59224 -0.00059 -0.00269 -0.08557 -0.08843 2.50381 D16 -0.54366 -0.00088 -0.00209 -0.10405 -0.10617 -0.64983 D17 2.59224 -0.00059 -0.00269 -0.08557 -0.08843 2.50381 D18 1.58966 -0.00117 0.00197 -0.11720 -0.11510 1.47456 D19 -1.55763 -0.00087 0.00137 -0.09871 -0.09736 -1.65499 D20 -2.64363 -0.00021 -0.00267 -0.11391 -0.11646 -2.76009 D21 0.49227 0.00008 -0.00327 -0.09542 -0.09872 0.39355 D22 -0.00240 -0.00039 -0.00025 -0.01816 -0.01852 -0.02092 D23 3.14075 -0.00049 -0.00009 -0.02177 -0.02197 3.11878 D24 3.13348 -0.00011 -0.00085 0.00026 -0.00048 3.13301 D25 -0.00655 -0.00022 -0.00068 -0.00335 -0.00392 -0.01048 D26 -0.00240 -0.00039 -0.00025 -0.01816 -0.01852 -0.02092 D27 3.14075 -0.00049 -0.00009 -0.02177 -0.02197 3.11878 D28 3.13348 -0.00011 -0.00085 0.00026 -0.00048 3.13301 D29 -0.00655 -0.00022 -0.00068 -0.00335 -0.00392 -0.01048 Item Value Threshold Converged? Maximum Force 0.007979 0.000450 NO RMS Force 0.003074 0.000300 NO Maximum Displacement 0.196371 0.001800 NO RMS Displacement 0.064339 0.001200 NO Predicted change in Energy=-2.307196D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.172628 2.632474 0.129422 2 1 0 -0.941239 3.111128 -0.817321 3 1 0 -2.248907 2.480322 0.166903 4 6 0 -0.475475 1.252474 0.169895 5 1 0 0.600597 1.406650 0.204973 6 1 0 -0.701539 0.721766 -0.750006 7 6 0 -0.907514 0.393861 1.342465 8 1 0 -1.087065 0.903975 2.272325 9 6 0 -0.747144 3.555168 1.254765 10 1 0 -0.572979 3.097695 2.212616 11 6 0 -0.596616 4.851418 1.129086 12 1 0 -0.751580 5.352742 0.190933 13 1 0 -0.313255 5.469667 1.959423 14 6 0 -1.057530 -0.907402 1.288365 15 1 0 -0.897300 -1.460206 0.380507 16 1 0 -1.345718 -1.478462 2.150236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085806 0.000000 3 H 1.087627 1.754027 0.000000 4 C 1.546628 2.155487 2.157007 0.000000 5 H 2.157007 2.515470 3.045307 1.087627 0.000000 6 H 2.155487 2.402298 2.515470 1.085806 1.754027 7 C 2.559911 3.471218 2.744923 1.516179 2.143369 8 H 2.754461 3.799829 2.875334 2.217139 2.715663 9 C 1.516179 2.128000 2.143369 2.559911 2.744923 10 H 2.217139 3.052264 2.715663 2.754461 2.875334 11 C 2.500966 2.633605 3.045974 3.726542 3.762144 12 H 2.753348 2.465235 3.239347 4.109607 4.171358 13 H 3.483832 3.696941 3.986986 4.584042 4.518996 14 C 3.726542 4.538284 3.762144 2.500966 3.045974 15 H 4.109607 4.725866 4.171358 2.753348 3.239347 16 H 4.584042 5.480359 4.518996 3.483832 3.986986 6 7 8 9 10 6 H 0.000000 7 C 2.128000 0.000000 8 H 3.052264 1.075683 0.000000 9 C 3.471218 3.166587 2.860034 0.000000 10 H 3.799829 2.860034 2.253942 1.075683 0.000000 11 C 4.538284 4.473477 4.138820 1.310998 2.061586 12 H 4.725866 5.093216 4.923034 2.088787 3.033865 13 H 5.480359 5.147581 4.641361 2.085691 2.399545 14 C 2.633605 1.310998 2.061586 4.473477 4.138820 15 H 2.465235 2.088787 3.033865 5.093216 4.923034 16 H 3.696941 2.085691 2.399545 5.147581 4.641361 11 12 13 14 15 11 C 0.000000 12 H 1.074929 0.000000 13 H 1.073305 1.825748 0.000000 14 C 5.779430 6.362969 6.455329 0.000000 15 H 6.362969 6.817142 7.131425 1.074929 0.000000 16 H 6.455329 7.131425 7.027011 1.073305 1.825748 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 0.671337 0.717027 0.383824 2 1 0 1.187354 1.650716 0.181521 3 1 0 0.462729 0.680733 1.450640 4 6 0 -0.671337 0.717027 -0.383824 5 1 0 -0.462729 0.680733 -1.450640 6 1 0 -1.187354 1.650716 -0.181521 7 6 0 -1.583293 -0.432381 -0.001729 8 1 0 -1.109095 -1.376607 0.199933 9 6 0 1.583293 -0.432381 0.001729 10 1 0 1.109095 -1.376607 -0.199933 11 6 0 2.888576 -0.342456 -0.081126 12 1 0 3.406998 0.580912 0.103540 13 1 0 3.497427 -1.188892 -0.335743 14 6 0 -2.888576 -0.342456 0.081126 15 1 0 -3.406998 0.580912 -0.103539 16 1 0 -3.497427 -1.188892 0.335744 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1074700 1.5159730 1.4099059 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6307887058 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.688318898 A.U. after 12 cycles Convg = 0.9075D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000213856 0.001102359 -0.000175100 2 1 -0.001732733 -0.000263426 0.000378457 3 1 0.000770449 -0.000092858 0.000493196 4 6 0.000214681 -0.001110372 -0.000112172 5 1 -0.000773233 0.000120078 0.000482853 6 1 0.001730588 0.000284384 0.000373060 7 6 0.001258772 0.007662106 -0.000511641 8 1 0.001050395 0.000060130 0.000087340 9 6 -0.001257035 -0.007678917 -0.000091014 10 1 -0.001050888 -0.000055336 0.000084565 11 6 0.001624876 0.006675042 -0.000684761 12 1 0.000014598 0.000332165 0.000238719 13 1 0.000326908 0.000347023 -0.000258599 14 6 -0.001622075 -0.006703077 -0.000320971 15 1 -0.000015990 -0.000318350 0.000256778 16 1 -0.000325457 -0.000360951 -0.000240710 ------------------------------------------------------------------- Cartesian Forces: Max 0.007678917 RMS 0.002190394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007564824 RMS 0.001391036 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 1.04D+00 RLast= 4.38D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00183 0.00237 0.00258 0.01243 0.01262 Eigenvalues --- 0.02680 0.02681 0.02681 0.02711 0.03882 Eigenvalues --- 0.04128 0.05313 0.05325 0.09301 0.09493 Eigenvalues --- 0.12842 0.13354 0.14548 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16111 0.20413 0.21998 Eigenvalues --- 0.22000 0.25940 0.27728 0.28519 0.33802 Eigenvalues --- 0.37072 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37281 0.38900 Eigenvalues --- 0.53930 0.626181000.000001000.000001000.00000 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=-1.80778920D-03. Quartic linear search produced a step of 0.22438. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.999 Iteration 1 RMS(Cart)= 0.11022532 RMS(Int)= 0.00381583 Iteration 2 RMS(Cart)= 0.00608379 RMS(Int)= 0.00001390 Iteration 3 RMS(Cart)= 0.00001191 RMS(Int)= 0.00001084 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05188 -0.00082 0.00265 -0.00287 -0.00022 2.05166 R2 2.05532 -0.00073 0.00273 -0.00273 0.00000 2.05532 R3 2.92270 0.00101 -0.00429 0.00258 -0.00170 2.92100 R4 2.86516 -0.00085 -0.00642 -0.00299 -0.00941 2.85575 R5 2.05532 -0.00073 0.00273 -0.00273 0.00000 2.05532 R6 2.05188 -0.00082 0.00265 -0.00287 -0.00022 2.05166 R7 2.86516 -0.00085 -0.00642 -0.00299 -0.00941 2.85575 R8 2.03275 -0.00007 0.00254 -0.00006 0.00248 2.03523 R9 2.47743 0.00756 -0.00558 0.01705 0.01148 2.48890 R10 2.03275 -0.00007 0.00254 -0.00006 0.00248 2.03523 R11 2.47743 0.00756 -0.00558 0.01705 0.01148 2.48890 R12 2.03132 -0.00006 0.00117 -0.00025 0.00092 2.03224 R13 2.02825 0.00009 0.00046 0.00013 0.00059 2.02885 R14 2.03132 -0.00006 0.00117 -0.00025 0.00092 2.03224 R15 2.02825 0.00009 0.00046 0.00013 0.00059 2.02885 A1 1.87821 -0.00045 -0.00334 -0.00541 -0.00876 1.86946 A2 1.89662 0.00041 -0.00123 0.00354 0.00232 1.89895 A3 1.89556 0.00043 0.00737 0.00487 0.01226 1.90782 A4 1.89687 0.00044 0.00010 0.00314 0.00322 1.90010 A5 1.91480 0.00018 -0.00096 0.00010 -0.00087 1.91393 A6 1.97913 -0.00098 -0.00204 -0.00628 -0.00832 1.97081 A7 1.89687 0.00044 0.00010 0.00314 0.00322 1.90010 A8 1.89662 0.00041 -0.00123 0.00354 0.00232 1.89895 A9 1.97913 -0.00098 -0.00204 -0.00628 -0.00832 1.97081 A10 1.87821 -0.00045 -0.00334 -0.00541 -0.00876 1.86946 A11 1.91480 0.00018 -0.00096 0.00010 -0.00087 1.91393 A12 1.89556 0.00043 0.00737 0.00487 0.01226 1.90782 A13 2.03481 -0.00058 -0.00813 -0.00290 -0.01105 2.02376 A14 2.16855 0.00064 0.00731 0.00219 0.00948 2.17803 A15 2.07976 -0.00005 0.00080 0.00086 0.00164 2.08140 A16 2.03481 -0.00058 -0.00813 -0.00290 -0.01105 2.02376 A17 2.16855 0.00064 0.00731 0.00219 0.00948 2.17803 A18 2.07976 -0.00005 0.00080 0.00086 0.00164 2.08140 A19 2.12733 0.00025 0.00456 0.00151 0.00606 2.13339 A20 2.12433 0.00030 0.00304 0.00171 0.00474 2.12906 A21 2.03153 -0.00055 -0.00760 -0.00320 -0.01081 2.02072 A22 2.12733 0.00025 0.00456 0.00151 0.00606 2.13339 A23 2.12433 0.00030 0.00304 0.00171 0.00474 2.12906 A24 2.03153 -0.00055 -0.00760 -0.00320 -0.01081 2.02072 D1 1.17291 0.00037 0.01847 0.09137 0.10984 1.28275 D2 -0.86624 0.00044 0.02309 0.09414 0.11722 -0.74903 D3 -2.97591 0.00025 0.01592 0.08955 0.10547 -2.87044 D4 -3.07113 0.00030 0.01385 0.08861 0.10246 -2.96866 D5 1.17291 0.00037 0.01847 0.09137 0.10984 1.28275 D6 -0.93675 0.00018 0.01130 0.08679 0.09809 -0.83866 D7 -0.93675 0.00018 0.01130 0.08679 0.09809 -0.83866 D8 -2.97591 0.00025 0.01592 0.08955 0.10547 -2.87044 D9 1.19762 0.00007 0.00875 0.08497 0.09372 1.29134 D10 -2.76009 -0.00068 -0.02613 -0.14965 -0.17577 -2.93586 D11 0.39355 -0.00085 -0.02215 -0.16397 -0.18612 0.20743 D12 1.47456 -0.00048 -0.02583 -0.14601 -0.17182 1.30273 D13 -1.65499 -0.00066 -0.02185 -0.16033 -0.18217 -1.83716 D14 -0.64983 -0.00050 -0.02382 -0.14581 -0.16964 -0.81947 D15 2.50381 -0.00067 -0.01984 -0.16013 -0.17999 2.32382 D16 -0.64983 -0.00050 -0.02382 -0.14581 -0.16964 -0.81947 D17 2.50381 -0.00067 -0.01984 -0.16013 -0.17999 2.32382 D18 1.47456 -0.00048 -0.02583 -0.14601 -0.17182 1.30273 D19 -1.65499 -0.00066 -0.02185 -0.16033 -0.18217 -1.83716 D20 -2.76009 -0.00068 -0.02613 -0.14965 -0.17577 -2.93586 D21 0.39355 -0.00085 -0.02215 -0.16397 -0.18612 0.20743 D22 -0.02092 0.00016 -0.00416 0.01007 0.00591 -0.01501 D23 3.11878 0.00037 -0.00493 0.01814 0.01320 3.13199 D24 3.13301 -0.00001 -0.00011 -0.00457 -0.00467 3.12834 D25 -0.01048 0.00020 -0.00088 0.00350 0.00262 -0.00785 D26 -0.02092 0.00016 -0.00416 0.01007 0.00591 -0.01501 D27 3.11878 0.00037 -0.00493 0.01814 0.01321 3.13199 D28 3.13301 -0.00001 -0.00011 -0.00457 -0.00467 3.12834 D29 -0.01048 0.00020 -0.00088 0.00350 0.00262 -0.00785 Item Value Threshold Converged? Maximum Force 0.007565 0.000450 NO RMS Force 0.001391 0.000300 NO Maximum Displacement 0.280128 0.001800 NO RMS Displacement 0.110262 0.001200 NO Predicted change in Energy=-1.358600D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.221705 2.606251 0.175805 2 1 0 -1.076528 3.072869 -0.793688 3 1 0 -2.282173 2.382969 0.267919 4 6 0 -0.426659 1.281249 0.215023 5 1 0 0.633302 1.509486 0.300595 6 1 0 -0.566380 0.761304 -0.727772 7 6 0 -0.845392 0.377081 1.351186 8 1 0 -0.939067 0.845583 2.316406 9 6 0 -0.809313 3.572398 1.262183 10 1 0 -0.721217 3.158430 2.252530 11 6 0 -0.560736 4.852192 1.075057 12 1 0 -0.622322 5.312657 0.105161 13 1 0 -0.278635 5.500779 1.882776 14 6 0 -1.093101 -0.911192 1.234259 15 1 0 -1.026059 -1.424983 0.291898 16 1 0 -1.379905 -1.513802 2.075247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085691 0.000000 3 H 1.087627 1.748300 0.000000 4 C 1.545726 2.156324 2.158591 0.000000 5 H 2.158591 2.562253 3.043687 1.087627 0.000000 6 H 2.156324 2.368106 2.562253 1.085691 1.748300 7 C 2.548006 3.452707 2.694697 1.511200 2.138369 8 H 2.786038 3.827843 2.892021 2.206394 2.641326 9 C 1.511200 2.132496 2.138369 2.548006 2.694697 10 H 2.206394 3.068064 2.641326 2.786038 2.892021 11 C 2.507944 2.631395 3.116389 3.675496 3.633070 12 H 2.772883 2.455786 3.371152 4.037649 4.009850 13 H 3.490190 3.700655 4.042606 4.539576 4.389231 14 C 3.675496 4.470524 3.633070 2.507944 3.116389 15 H 4.037649 4.627280 4.009850 2.772883 3.371152 16 H 4.539576 5.418522 4.389231 3.490190 4.042606 6 7 8 9 10 6 H 0.000000 7 C 2.132496 0.000000 8 H 3.068064 1.076995 0.000000 9 C 3.452707 3.196761 2.926387 0.000000 10 H 3.827843 2.926387 2.323961 1.076995 0.000000 11 C 4.470524 4.492649 4.211531 1.317072 2.069064 12 H 4.627280 5.095317 4.994465 2.098134 3.043299 13 H 5.418522 5.182286 4.721764 2.094136 2.412301 14 C 2.631395 1.317072 2.069064 4.492649 4.211531 15 H 2.455786 2.098134 3.043299 5.095317 4.994465 16 H 3.700655 2.094136 2.412301 5.182286 4.721764 11 12 13 14 15 11 C 0.000000 12 H 1.075416 0.000000 13 H 1.073619 1.820282 0.000000 14 C 5.790108 6.342932 6.495945 0.000000 15 H 6.342932 6.752309 7.145329 1.075416 0.000000 16 H 6.495945 7.145329 7.103112 1.073619 1.820282 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 0.639896 0.671201 0.433416 2 1 0 1.140453 1.627720 0.318354 3 1 0 0.356097 0.582323 1.479595 4 6 0 -0.639896 0.671201 -0.433416 5 1 0 -0.356097 0.582323 -1.479595 6 1 0 -1.140453 1.627720 -0.318354 7 6 0 -1.596847 -0.440507 -0.069992 8 1 0 -1.161107 -1.418674 0.045061 9 6 0 1.596847 -0.440507 0.069993 10 1 0 1.161107 -1.418674 -0.045061 11 6 0 2.893074 -0.288420 -0.107046 12 1 0 3.376116 0.668084 -0.015996 13 1 0 3.533607 -1.113098 -0.356609 14 6 0 -2.893074 -0.288420 0.107046 15 1 0 -3.376116 0.668084 0.015996 16 1 0 -3.533607 -1.113098 0.356609 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4129597 1.5067104 1.4172927 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6114588244 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689741285 A.U. after 12 cycles Convg = 0.3100D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002149948 0.002949430 -0.002042032 2 1 -0.000255360 0.000714992 0.001019321 3 1 0.000875007 -0.000711242 0.000489737 4 6 0.002161079 -0.003058303 -0.001862196 5 1 -0.000877672 0.000737288 0.000444345 6 1 0.000249430 -0.000657033 0.001059022 7 6 -0.000427643 -0.000463427 0.000681187 8 1 0.001108207 -0.000919050 -0.000178896 9 6 0.000423835 0.000500735 0.000656728 10 1 -0.001107029 0.000907478 -0.000236150 11 6 0.001068790 -0.000165174 -0.000503276 12 1 -0.000627818 -0.001027228 0.000110664 13 1 0.000033273 -0.000718999 0.000431721 14 6 -0.001065844 0.000136693 -0.000517778 15 1 0.000627326 0.001031902 0.000056820 16 1 -0.000035633 0.000741938 0.000390782 ------------------------------------------------------------------- Cartesian Forces: Max 0.003058303 RMS 0.001064061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002996587 RMS 0.000698422 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 1.05D+00 RLast= 6.93D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00088 0.00237 0.00404 0.01250 0.01288 Eigenvalues --- 0.02681 0.02681 0.02688 0.02711 0.03909 Eigenvalues --- 0.04135 0.05311 0.05569 0.09240 0.09421 Eigenvalues --- 0.12804 0.13355 0.15555 0.16000 0.16000 Eigenvalues --- 0.16000 0.16024 0.16111 0.20517 0.21967 Eigenvalues --- 0.22000 0.25826 0.27605 0.28519 0.33901 Eigenvalues --- 0.36974 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37250 0.39002 Eigenvalues --- 0.53930 0.694331000.000001000.000001000.00000 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=-1.34219155D-03. Quartic linear search produced a step of 0.59881. Iteration 1 RMS(Cart)= 0.12054837 RMS(Int)= 0.02668931 Iteration 2 RMS(Cart)= 0.04011663 RMS(Int)= 0.00072299 Iteration 3 RMS(Cart)= 0.00114925 RMS(Int)= 0.00000934 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05166 -0.00064 -0.00013 -0.00021 -0.00034 2.05132 R2 2.05532 -0.00067 0.00000 0.00001 0.00001 2.05533 R3 2.92100 0.00300 -0.00102 0.01550 0.01447 2.93547 R4 2.85575 -0.00005 -0.00563 -0.00334 -0.00898 2.84678 R5 2.05532 -0.00067 0.00000 0.00001 0.00001 2.05533 R6 2.05166 -0.00064 -0.00013 -0.00021 -0.00034 2.05132 R7 2.85575 -0.00005 -0.00563 -0.00334 -0.00898 2.84678 R8 2.03523 -0.00066 0.00149 -0.00175 -0.00027 2.03496 R9 2.48890 -0.00177 0.00687 -0.00909 -0.00222 2.48669 R10 2.03523 -0.00066 0.00149 -0.00175 -0.00027 2.03496 R11 2.48890 -0.00177 0.00687 -0.00909 -0.00222 2.48669 R12 2.03224 -0.00050 0.00055 -0.00110 -0.00055 2.03169 R13 2.02885 -0.00010 0.00035 0.00015 0.00051 2.02935 R14 2.03224 -0.00050 0.00055 -0.00110 -0.00055 2.03169 R15 2.02885 -0.00010 0.00035 0.00015 0.00051 2.02935 A1 1.86946 0.00018 -0.00524 0.00329 -0.00194 1.86752 A2 1.89895 0.00077 0.00139 0.00805 0.00946 1.90841 A3 1.90782 -0.00039 0.00734 -0.00657 0.00077 1.90859 A4 1.90010 -0.00031 0.00193 -0.00587 -0.00396 1.89614 A5 1.91393 0.00026 -0.00052 -0.00071 -0.00125 1.91268 A6 1.97081 -0.00047 -0.00498 0.00198 -0.00301 1.96780 A7 1.90010 -0.00031 0.00193 -0.00587 -0.00396 1.89614 A8 1.89895 0.00077 0.00139 0.00805 0.00946 1.90841 A9 1.97081 -0.00047 -0.00498 0.00198 -0.00301 1.96780 A10 1.86946 0.00018 -0.00524 0.00329 -0.00194 1.86752 A11 1.91393 0.00026 -0.00052 -0.00071 -0.00125 1.91268 A12 1.90782 -0.00039 0.00734 -0.00657 0.00077 1.90859 A13 2.02376 0.00079 -0.00662 0.00132 -0.00531 2.01845 A14 2.17803 -0.00067 0.00567 0.00171 0.00737 2.18540 A15 2.08140 -0.00011 0.00098 -0.00303 -0.00206 2.07934 A16 2.02376 0.00079 -0.00662 0.00132 -0.00531 2.01845 A17 2.17803 -0.00067 0.00567 0.00171 0.00737 2.18540 A18 2.08140 -0.00011 0.00098 -0.00303 -0.00206 2.07934 A19 2.13339 -0.00082 0.00363 -0.00420 -0.00058 2.13281 A20 2.12906 -0.00042 0.00284 -0.00101 0.00181 2.13088 A21 2.02072 0.00125 -0.00647 0.00526 -0.00122 2.01950 A22 2.13339 -0.00082 0.00363 -0.00420 -0.00058 2.13281 A23 2.12906 -0.00042 0.00284 -0.00101 0.00181 2.13088 A24 2.02072 0.00125 -0.00647 0.00526 -0.00122 2.01950 D1 1.28275 -0.00018 0.06577 -0.06500 0.00077 1.28352 D2 -0.74903 -0.00065 0.07019 -0.07013 0.00007 -0.74896 D3 -2.87044 -0.00039 0.06315 -0.06877 -0.00561 -2.87605 D4 -2.96866 0.00028 0.06136 -0.05988 0.00147 -2.96719 D5 1.28275 -0.00018 0.06577 -0.06500 0.00077 1.28352 D6 -0.83866 0.00008 0.05874 -0.06364 -0.00491 -0.84357 D7 -0.83866 0.00008 0.05874 -0.06364 -0.00491 -0.84357 D8 -2.87044 -0.00039 0.06315 -0.06877 -0.00561 -2.87605 D9 1.29134 -0.00013 0.05612 -0.06741 -0.01128 1.28005 D10 -2.93586 -0.00065 -0.10526 -0.15901 -0.26427 3.08306 D11 0.20743 -0.00059 -0.11145 -0.15341 -0.26485 -0.05742 D12 1.30273 -0.00079 -0.10289 -0.15876 -0.26165 1.04108 D13 -1.83716 -0.00072 -0.10908 -0.15316 -0.26223 -2.09939 D14 -0.81947 -0.00026 -0.10158 -0.15207 -0.25368 -1.07315 D15 2.32382 -0.00020 -0.10778 -0.14648 -0.25426 2.06957 D16 -0.81947 -0.00026 -0.10158 -0.15207 -0.25368 -1.07315 D17 2.32382 -0.00020 -0.10778 -0.14648 -0.25426 2.06957 D18 1.30273 -0.00079 -0.10289 -0.15876 -0.26165 1.04108 D19 -1.83716 -0.00072 -0.10908 -0.15316 -0.26223 -2.09939 D20 -2.93586 -0.00065 -0.10526 -0.15901 -0.26427 3.08306 D21 0.20743 -0.00059 -0.11145 -0.15341 -0.26485 -0.05742 D22 -0.01501 0.00031 0.00354 0.01192 0.01548 0.00047 D23 3.13199 0.00007 0.00791 0.00128 0.00920 3.14118 D24 3.12834 0.00038 -0.00280 0.01769 0.01488 -3.13997 D25 -0.00785 0.00013 0.00157 0.00704 0.00860 0.00075 D26 -0.01501 0.00031 0.00354 0.01193 0.01548 0.00047 D27 3.13199 0.00007 0.00791 0.00128 0.00920 3.14118 D28 3.12834 0.00038 -0.00280 0.01769 0.01488 -3.13997 D29 -0.00785 0.00013 0.00157 0.00704 0.00860 0.00075 Item Value Threshold Converged? Maximum Force 0.002997 0.000450 NO RMS Force 0.000698 0.000300 NO Maximum Displacement 0.637050 0.001800 NO RMS Displacement 0.157546 0.001200 NO Predicted change in Energy=-1.332056D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273601 2.576936 0.176710 2 1 0 -1.173374 3.060210 -0.790109 3 1 0 -2.312342 2.268945 0.272123 4 6 0 -0.374764 1.310577 0.214588 5 1 0 0.663465 1.623572 0.298609 6 1 0 -0.469555 0.774158 -0.724351 7 6 0 -0.717593 0.386828 1.354125 8 1 0 -0.602084 0.801481 2.341208 9 6 0 -0.937128 3.562810 1.264931 10 1 0 -1.058329 3.203792 2.272914 11 6 0 -0.519259 4.795219 1.069637 12 1 0 -0.382539 5.204559 0.084935 13 1 0 -0.293630 5.457032 1.884702 14 6 0 -1.134538 -0.854617 1.225436 15 1 0 -1.265706 -1.318218 0.264313 16 1 0 -1.364915 -1.470013 2.074817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085513 0.000000 3 H 1.087632 1.746907 0.000000 4 C 1.553386 2.169886 2.162403 0.000000 5 H 2.162403 2.573560 3.045100 1.087632 0.000000 6 H 2.169886 2.392847 2.573560 1.085513 1.746907 7 C 2.547945 3.457231 2.693755 1.506449 2.133300 8 H 2.878929 3.902996 3.059338 2.198492 2.539617 9 C 1.506449 2.128758 2.133300 2.547945 2.693755 10 H 2.198492 3.068544 2.539617 2.878929 3.059338 11 C 2.507416 2.626172 3.198944 3.590921 3.471695 12 H 2.776116 2.447316 3.518097 3.896147 3.736743 13 H 3.488916 3.697745 4.103597 4.470900 4.257597 14 C 3.590921 4.403385 3.471695 2.507416 3.198944 15 H 3.896147 4.504549 3.736743 2.776116 3.518097 16 H 4.470900 5.363526 4.257597 3.488916 4.103597 6 7 8 9 10 6 H 0.000000 7 C 2.128758 0.000000 8 H 3.068544 1.076853 0.000000 9 C 3.457231 3.184809 2.982543 0.000000 10 H 3.902996 2.982543 2.446206 1.076853 0.000000 11 C 4.403385 4.422011 4.192100 1.315898 2.066667 12 H 4.504549 4.993359 4.952380 2.096497 3.040890 13 H 5.363526 5.115489 4.688038 2.094345 2.410925 14 C 2.626172 1.315898 2.066667 4.422011 4.192100 15 H 2.447316 2.096497 3.040890 4.993359 4.952380 16 H 3.697745 2.094345 2.410925 5.115489 4.688038 11 12 13 14 15 11 C 0.000000 12 H 1.075123 0.000000 13 H 1.073887 1.819563 0.000000 14 C 5.685375 6.211268 6.401458 0.000000 15 H 6.211268 6.584739 7.033819 1.075123 0.000000 16 H 6.401458 7.033819 7.011972 1.073887 1.819563 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 -0.608691 0.670086 -0.482439 2 1 0 -1.123188 1.623340 -0.412163 3 1 0 -0.243428 0.580334 -1.502964 4 6 0 0.608691 0.670086 0.482439 5 1 0 0.243428 0.580334 1.502964 6 1 0 1.123188 1.623340 0.412163 7 6 0 1.580542 -0.444230 0.194009 8 1 0 1.187825 -1.442155 0.291640 9 6 0 -1.580542 -0.444230 -0.194009 10 1 0 -1.187825 -1.442155 -0.291639 11 6 0 -2.838345 -0.282175 0.157074 12 1 0 -3.281474 0.691120 0.267633 13 1 0 -3.488390 -1.114725 0.350817 14 6 0 2.838345 -0.282175 -0.157074 15 1 0 3.281474 0.691120 -0.267633 16 1 0 3.488390 -1.114725 -0.350817 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5918374 1.5479842 1.4648069 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2331883737 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690919428 A.U. after 12 cycles Convg = 0.6767D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003150610 0.000967938 -0.003225765 2 1 0.001373007 -0.000320660 0.000488004 3 1 0.001318958 -0.000626202 0.000256163 4 6 0.003168803 -0.001145705 -0.003148798 5 1 -0.001320297 0.000639296 0.000213341 6 1 -0.001375714 0.000347138 0.000461540 7 6 0.000109060 0.000803592 0.003773003 8 1 0.000148086 -0.000437539 -0.000117039 9 6 -0.000130720 -0.000592085 0.003811240 10 1 -0.000147337 0.000430310 -0.000142083 11 6 0.000958700 0.001383942 -0.001333714 12 1 -0.000514800 -0.000882492 -0.000255395 13 1 -0.000164507 -0.000985365 0.000417667 14 6 -0.000951304 -0.001456269 -0.001259960 15 1 0.000516392 0.000866968 -0.000301239 16 1 0.000162284 0.001007135 0.000363035 ------------------------------------------------------------------- Cartesian Forces: Max 0.003811240 RMS 0.001409895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002204908 RMS 0.000748604 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 8.84D-01 RLast= 9.03D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00134 0.00237 0.00416 0.01252 0.01299 Eigenvalues --- 0.02654 0.02681 0.02681 0.02708 0.03920 Eigenvalues --- 0.04163 0.05305 0.05466 0.09224 0.09654 Eigenvalues --- 0.12789 0.13397 0.14946 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16123 0.21101 0.21958 Eigenvalues --- 0.22000 0.25283 0.27889 0.28519 0.34048 Eigenvalues --- 0.36709 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37250 0.37257 0.39154 Eigenvalues --- 0.53930 0.689411000.000001000.000001000.00000 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=-4.99665100D-04. Quartic linear search produced a step of 0.22577. Iteration 1 RMS(Cart)= 0.08202184 RMS(Int)= 0.00260867 Iteration 2 RMS(Cart)= 0.00501411 RMS(Int)= 0.00001501 Iteration 3 RMS(Cart)= 0.00001106 RMS(Int)= 0.00001402 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05132 -0.00045 -0.00008 -0.00115 -0.00122 2.05010 R2 2.05533 -0.00106 0.00000 -0.00279 -0.00279 2.05254 R3 2.93547 -0.00024 0.00327 0.00229 0.00555 2.94103 R4 2.84678 0.00138 -0.00203 0.00623 0.00420 2.85098 R5 2.05533 -0.00106 0.00000 -0.00279 -0.00279 2.05254 R6 2.05132 -0.00045 -0.00008 -0.00115 -0.00122 2.05010 R7 2.84678 0.00138 -0.00203 0.00623 0.00420 2.85098 R8 2.03496 -0.00026 -0.00006 -0.00160 -0.00166 2.03329 R9 2.48669 -0.00019 -0.00050 0.00037 -0.00013 2.48656 R10 2.03496 -0.00026 -0.00006 -0.00160 -0.00166 2.03329 R11 2.48669 -0.00019 -0.00050 0.00037 -0.00013 2.48656 R12 2.03169 -0.00017 -0.00012 -0.00046 -0.00059 2.03110 R13 2.02935 -0.00032 0.00011 -0.00078 -0.00066 2.02869 R14 2.03169 -0.00017 -0.00012 -0.00046 -0.00059 2.03110 R15 2.02935 -0.00032 0.00011 -0.00078 -0.00066 2.02869 A1 1.86752 0.00055 -0.00044 0.01113 0.01068 1.87820 A2 1.90841 -0.00041 0.00214 -0.00798 -0.00585 1.90256 A3 1.90859 0.00073 0.00017 -0.00074 -0.00059 1.90800 A4 1.89614 -0.00013 -0.00089 -0.00427 -0.00516 1.89097 A5 1.91268 0.00041 -0.00028 0.00409 0.00380 1.91648 A6 1.96780 -0.00108 -0.00068 -0.00156 -0.00225 1.96555 A7 1.89614 -0.00013 -0.00089 -0.00427 -0.00516 1.89097 A8 1.90841 -0.00041 0.00214 -0.00798 -0.00585 1.90256 A9 1.96780 -0.00108 -0.00068 -0.00156 -0.00225 1.96555 A10 1.86752 0.00055 -0.00044 0.01113 0.01068 1.87820 A11 1.91268 0.00041 -0.00028 0.00409 0.00380 1.91648 A12 1.90859 0.00073 0.00017 -0.00074 -0.00059 1.90800 A13 2.01845 0.00139 -0.00120 0.00783 0.00660 2.02505 A14 2.18540 -0.00220 0.00166 -0.00998 -0.00836 2.17704 A15 2.07934 0.00081 -0.00047 0.00217 0.00166 2.08100 A16 2.01845 0.00139 -0.00120 0.00783 0.00660 2.02505 A17 2.18540 -0.00220 0.00166 -0.00998 -0.00836 2.17704 A18 2.07934 0.00081 -0.00047 0.00217 0.00166 2.08100 A19 2.13281 -0.00069 -0.00013 -0.00456 -0.00469 2.12812 A20 2.13088 -0.00069 0.00041 -0.00397 -0.00356 2.12731 A21 2.01950 0.00138 -0.00028 0.00853 0.00826 2.02775 A22 2.13281 -0.00069 -0.00013 -0.00456 -0.00469 2.12812 A23 2.13088 -0.00069 0.00041 -0.00397 -0.00356 2.12731 A24 2.01950 0.00138 -0.00028 0.00853 0.00826 2.02775 D1 1.28352 -0.00030 0.00017 -0.06674 -0.06657 1.21695 D2 -0.74896 -0.00066 0.00002 -0.07325 -0.07322 -0.82217 D3 -2.87605 -0.00057 -0.00127 -0.06557 -0.06683 -2.94288 D4 -2.96719 0.00006 0.00033 -0.06024 -0.05992 -3.02711 D5 1.28352 -0.00030 0.00017 -0.06674 -0.06657 1.21695 D6 -0.84357 -0.00021 -0.00111 -0.05907 -0.06019 -0.90376 D7 -0.84357 -0.00021 -0.00111 -0.05907 -0.06019 -0.90376 D8 -2.87605 -0.00057 -0.00127 -0.06557 -0.06683 -2.94288 D9 1.28005 -0.00049 -0.00255 -0.05790 -0.06045 1.21960 D10 3.08306 0.00058 -0.05966 -0.02404 -0.08369 2.99937 D11 -0.05742 0.00047 -0.05980 -0.04006 -0.09986 -0.15727 D12 1.04108 -0.00075 -0.05907 -0.03940 -0.09848 0.94261 D13 -2.09939 -0.00086 -0.05920 -0.05543 -0.11465 -2.21403 D14 -1.07315 -0.00015 -0.05727 -0.03580 -0.09306 -1.16621 D15 2.06957 -0.00026 -0.05740 -0.05182 -0.10923 1.96033 D16 -1.07315 -0.00015 -0.05727 -0.03580 -0.09306 -1.16621 D17 2.06957 -0.00026 -0.05740 -0.05182 -0.10923 1.96033 D18 1.04108 -0.00075 -0.05907 -0.03940 -0.09848 0.94261 D19 -2.09939 -0.00086 -0.05920 -0.05542 -0.11465 -2.21403 D20 3.08306 0.00058 -0.05966 -0.02404 -0.08369 2.99937 D21 -0.05742 0.00047 -0.05980 -0.04006 -0.09986 -0.15727 D22 0.00047 0.00023 0.00349 0.01395 0.01743 0.01790 D23 3.14118 0.00020 0.00208 0.01586 0.01792 -3.12408 D24 -3.13997 0.00012 0.00336 -0.00259 0.00078 -3.13919 D25 0.00075 0.00008 0.00194 -0.00069 0.00127 0.00201 D26 0.00047 0.00023 0.00349 0.01395 0.01743 0.01790 D27 3.14118 0.00020 0.00208 0.01586 0.01792 -3.12408 D28 -3.13997 0.00012 0.00336 -0.00259 0.00078 -3.13919 D29 0.00075 0.00008 0.00194 -0.00069 0.00127 0.00201 Item Value Threshold Converged? Maximum Force 0.002205 0.000450 NO RMS Force 0.000749 0.000300 NO Maximum Displacement 0.312060 0.001800 NO RMS Displacement 0.083563 0.001200 NO Predicted change in Energy=-3.525997D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.292029 2.564498 0.150509 2 1 0 -1.174325 3.066888 -0.803789 3 1 0 -2.320148 2.220417 0.216174 4 6 0 -0.356185 1.321538 0.187840 5 1 0 0.671597 1.668908 0.240088 6 1 0 -0.468526 0.766728 -0.737632 7 6 0 -0.647817 0.410522 1.354498 8 1 0 -0.436949 0.811153 2.330585 9 6 0 -1.006909 3.539162 1.266226 10 1 0 -1.223402 3.193517 2.261906 11 6 0 -0.508210 4.745281 1.098947 12 1 0 -0.277933 5.135066 0.124134 13 1 0 -0.308429 5.396422 1.928757 14 6 0 -1.145746 -0.803125 1.251854 15 1 0 -1.370523 -1.246666 0.298981 16 1 0 -1.350358 -1.407040 2.115509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084866 0.000000 3 H 1.086155 1.752070 0.000000 4 C 1.556325 2.167702 2.160078 0.000000 5 H 2.160078 2.539972 3.042248 1.086155 0.000000 6 H 2.167702 2.406921 2.539972 1.084866 1.752070 7 C 2.550336 3.462903 2.714442 1.508671 2.136890 8 H 2.925426 3.931459 3.162784 2.204171 2.516902 9 C 1.508671 2.129797 2.136890 2.550336 2.714442 10 H 2.204171 3.068701 2.516902 2.925426 3.162783 11 C 2.503942 2.623189 3.230689 3.546159 3.404946 12 H 2.763495 2.437605 3.560098 3.814863 3.595735 13 H 3.485603 3.693685 4.131218 4.431450 4.207899 14 C 3.546159 4.382178 3.404946 2.503942 3.230689 15 H 3.814863 4.456607 3.595735 2.763495 3.560098 16 H 4.431450 5.345028 4.207899 3.485603 4.131218 6 7 8 9 10 6 H 0.000000 7 C 2.129797 0.000000 8 H 3.068701 1.075973 0.000000 9 C 3.462903 3.150418 2.983245 0.000000 10 H 3.931459 2.983245 2.509757 1.075973 0.000000 11 C 4.382178 4.344530 4.123030 1.315829 2.066869 12 H 4.456607 4.896114 4.856948 2.093488 3.038683 13 H 5.345028 5.030324 4.604636 2.091945 2.408518 14 C 2.623189 1.315829 2.066869 4.344530 4.123030 15 H 2.437605 2.093488 3.038683 4.896114 4.856948 16 H 3.693685 2.091945 2.408518 5.030324 4.604636 11 12 13 14 15 11 C 0.000000 12 H 1.074812 0.000000 13 H 1.073536 1.823705 0.000000 14 C 5.587006 6.106305 6.292350 0.000000 15 H 6.106305 6.476946 6.922054 1.074812 0.000000 16 H 6.292350 6.922054 6.885317 1.073536 1.823705 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 -0.597827 0.697055 -0.498137 2 1 0 -1.131670 1.637309 -0.409438 3 1 0 -0.201573 0.638075 -1.507709 4 6 0 0.597827 0.697055 0.498137 5 1 0 0.201573 0.638075 1.507709 6 1 0 1.131670 1.637309 0.409438 7 6 0 1.554133 -0.444581 0.256816 8 1 0 1.170743 -1.430852 0.451752 9 6 0 -1.554133 -0.444581 -0.256816 10 1 0 -1.170743 -1.430852 -0.451752 11 6 0 -2.787636 -0.309567 0.180960 12 1 0 -3.215198 0.654655 0.387571 13 1 0 -3.424634 -1.156631 0.351826 14 6 0 2.787636 -0.309567 -0.180960 15 1 0 3.215198 0.654655 -0.387570 16 1 0 3.424634 -1.156631 -0.351826 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7987035 1.5934634 1.5059929 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7627508735 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691343937 A.U. after 12 cycles Convg = 0.2717D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001566929 -0.000096506 -0.000991190 2 1 0.000680207 -0.000192799 0.000127303 3 1 0.000503792 -0.000099573 -0.000139659 4 6 0.001572558 0.000041372 -0.000986074 5 1 -0.000502972 0.000091554 -0.000147859 6 1 -0.000680892 0.000199487 0.000112480 7 6 -0.000567633 0.001403018 0.001706241 8 1 0.000359403 0.000182167 0.000002368 9 6 0.000557700 -0.001305671 0.001784989 10 1 -0.000359451 -0.000181805 0.000010466 11 6 0.000520968 0.000756885 -0.000704249 12 1 -0.000129356 -0.000114654 -0.000077885 13 1 -0.000219583 -0.000128796 0.000028193 14 6 -0.000517055 -0.000795043 -0.000663932 15 1 0.000129810 0.000110159 -0.000083414 16 1 0.000219432 0.000130204 0.000022223 ------------------------------------------------------------------- Cartesian Forces: Max 0.001784989 RMS 0.000678614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001409672 RMS 0.000446157 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 1.20D+00 RLast= 4.01D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00139 0.00237 0.00335 0.01250 0.01371 Eigenvalues --- 0.02646 0.02681 0.02681 0.02748 0.03961 Eigenvalues --- 0.04189 0.05151 0.05337 0.09166 0.09324 Eigenvalues --- 0.12758 0.13363 0.14253 0.15999 0.16000 Eigenvalues --- 0.16000 0.16013 0.16134 0.19851 0.21981 Eigenvalues --- 0.22000 0.25105 0.27782 0.28519 0.34215 Eigenvalues --- 0.36654 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37250 0.39247 Eigenvalues --- 0.53930 0.695151000.000001000.000001000.00000 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=-1.82062572D-04. Quartic linear search produced a step of 0.58208. Iteration 1 RMS(Cart)= 0.07745200 RMS(Int)= 0.00181305 Iteration 2 RMS(Cart)= 0.00255629 RMS(Int)= 0.00001598 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00001595 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05010 -0.00013 -0.00071 0.00007 -0.00064 2.04946 R2 2.05254 -0.00045 -0.00163 -0.00047 -0.00209 2.05044 R3 2.94103 -0.00108 0.00323 -0.00089 0.00235 2.94338 R4 2.85098 0.00021 0.00244 0.00061 0.00306 2.85403 R5 2.05254 -0.00045 -0.00163 -0.00047 -0.00209 2.05044 R6 2.05010 -0.00013 -0.00071 0.00007 -0.00064 2.04946 R7 2.85098 0.00021 0.00244 0.00061 0.00306 2.85403 R8 2.03329 0.00014 -0.00097 -0.00034 -0.00131 2.03199 R9 2.48656 0.00063 -0.00008 0.00151 0.00144 2.48799 R10 2.03329 0.00014 -0.00097 -0.00034 -0.00131 2.03199 R11 2.48656 0.00063 -0.00008 0.00151 0.00144 2.48799 R12 2.03110 0.00000 -0.00034 0.00005 -0.00029 2.03081 R13 2.02869 -0.00010 -0.00039 0.00010 -0.00029 2.02840 R14 2.03110 0.00000 -0.00034 0.00005 -0.00029 2.03081 R15 2.02869 -0.00010 -0.00039 0.00010 -0.00029 2.02840 A1 1.87820 0.00004 0.00622 0.00131 0.00751 1.88571 A2 1.90256 -0.00004 -0.00341 -0.00202 -0.00545 1.89711 A3 1.90800 0.00079 -0.00034 -0.00142 -0.00180 1.90620 A4 1.89097 0.00033 -0.00301 0.00096 -0.00204 1.88893 A5 1.91648 0.00034 0.00221 0.00251 0.00471 1.92119 A6 1.96555 -0.00141 -0.00131 -0.00123 -0.00256 1.96299 A7 1.89097 0.00033 -0.00301 0.00096 -0.00204 1.88893 A8 1.90256 -0.00004 -0.00341 -0.00202 -0.00545 1.89711 A9 1.96555 -0.00141 -0.00131 -0.00123 -0.00256 1.96299 A10 1.87820 0.00004 0.00622 0.00131 0.00751 1.88571 A11 1.91648 0.00034 0.00221 0.00251 0.00471 1.92119 A12 1.90800 0.00079 -0.00034 -0.00142 -0.00180 1.90620 A13 2.02505 0.00019 0.00384 -0.00072 0.00308 2.02813 A14 2.17704 -0.00092 -0.00486 -0.00200 -0.00690 2.17014 A15 2.08100 0.00073 0.00097 0.00298 0.00391 2.08491 A16 2.02505 0.00019 0.00384 -0.00072 0.00308 2.02813 A17 2.17704 -0.00092 -0.00486 -0.00200 -0.00690 2.17014 A18 2.08100 0.00073 0.00097 0.00298 0.00391 2.08491 A19 2.12812 -0.00011 -0.00273 0.00003 -0.00271 2.12541 A20 2.12731 -0.00013 -0.00207 0.00081 -0.00127 2.12604 A21 2.02775 0.00024 0.00481 -0.00084 0.00395 2.03170 A22 2.12812 -0.00011 -0.00273 0.00003 -0.00271 2.12541 A23 2.12731 -0.00013 -0.00207 0.00081 -0.00127 2.12604 A24 2.02775 0.00024 0.00481 -0.00084 0.00395 2.03170 D1 1.21695 -0.00019 -0.03875 -0.05759 -0.09633 1.12062 D2 -0.82217 -0.00040 -0.04262 -0.05857 -0.10117 -0.92334 D3 -2.94288 -0.00044 -0.03890 -0.05455 -0.09345 -3.03633 D4 -3.02711 0.00002 -0.03488 -0.05661 -0.09149 -3.11860 D5 1.21695 -0.00019 -0.03875 -0.05759 -0.09633 1.12062 D6 -0.90376 -0.00023 -0.03503 -0.05357 -0.08861 -0.99237 D7 -0.90376 -0.00023 -0.03503 -0.05357 -0.08861 -0.99237 D8 -2.94288 -0.00044 -0.03890 -0.05455 -0.09345 -3.03633 D9 1.21960 -0.00048 -0.03519 -0.05053 -0.08573 1.13387 D10 2.99937 0.00027 -0.04871 -0.00301 -0.05171 2.94766 D11 -0.15727 0.00045 -0.05812 0.01724 -0.04089 -0.19816 D12 0.94261 -0.00045 -0.05732 -0.00523 -0.06256 0.88005 D13 -2.21403 -0.00027 -0.06673 0.01502 -0.05173 -2.26577 D14 -1.16621 -0.00017 -0.05417 -0.00739 -0.06155 -1.22776 D15 1.96033 0.00001 -0.06358 0.01286 -0.05072 1.90961 D16 -1.16621 -0.00017 -0.05417 -0.00739 -0.06155 -1.22776 D17 1.96033 0.00001 -0.06358 0.01286 -0.05072 1.90961 D18 0.94261 -0.00045 -0.05732 -0.00523 -0.06256 0.88005 D19 -2.21403 -0.00027 -0.06673 0.01502 -0.05173 -2.26577 D20 2.99937 0.00027 -0.04871 -0.00301 -0.05171 2.94766 D21 -0.15727 0.00045 -0.05812 0.01724 -0.04089 -0.19816 D22 0.01790 -0.00002 0.01015 -0.00883 0.00131 0.01921 D23 -3.12408 -0.00022 0.01043 -0.01779 -0.00737 -3.13145 D24 -3.13919 0.00016 0.00045 0.01199 0.01245 -3.12673 D25 0.00201 -0.00004 0.00074 0.00303 0.00378 0.00579 D26 0.01790 -0.00002 0.01015 -0.00883 0.00131 0.01921 D27 -3.12408 -0.00022 0.01043 -0.01779 -0.00737 -3.13145 D28 -3.13919 0.00016 0.00045 0.01199 0.01246 -3.12673 D29 0.00201 -0.00004 0.00074 0.00303 0.00378 0.00579 Item Value Threshold Converged? Maximum Force 0.001410 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.244840 0.001800 NO RMS Displacement 0.078255 0.001200 NO Predicted change in Energy=-1.711030D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.295762 2.561298 0.112154 2 1 0 -1.139647 3.089262 -0.822234 3 1 0 -2.321322 2.207456 0.130947 4 6 0 -0.352233 1.322596 0.149389 5 1 0 0.673259 1.677099 0.154280 6 1 0 -0.503102 0.743356 -0.754999 7 6 0 -0.602242 0.442422 1.350956 8 1 0 -0.307385 0.844520 2.303640 9 6 0 -1.052468 3.507107 1.264208 10 1 0 -1.352816 3.158679 2.236124 11 6 0 -0.504052 4.698020 1.144313 12 1 0 -0.202469 5.088686 0.189685 13 1 0 -0.341596 5.334239 1.993422 14 6 0 -1.150155 -0.753409 1.294491 15 1 0 -1.446352 -1.196717 0.361414 16 1 0 -1.317550 -1.341345 2.176797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084527 0.000000 3 H 1.085049 1.755702 0.000000 4 C 1.557567 2.164528 2.158848 0.000000 5 H 2.158848 2.496880 3.041272 1.085049 0.000000 6 H 2.164528 2.431663 2.496880 1.084527 1.755702 7 C 2.550537 3.466601 2.749364 1.510289 2.140879 8 H 2.954120 3.937336 3.261002 2.207117 2.504915 9 C 1.510289 2.129656 2.140879 2.550536 2.749364 10 H 2.207117 3.066564 2.504915 2.954120 3.261002 11 C 2.501547 2.619044 3.245350 3.522273 3.390013 12 H 2.754812 2.428987 3.576937 3.769282 3.522368 13 H 3.484078 3.688459 4.143055 4.415184 4.217469 14 C 3.522273 4.387113 3.390013 2.501547 3.245350 15 H 3.769282 4.456983 3.522368 2.754812 3.576937 16 H 4.415184 5.353140 4.217469 3.484078 4.143055 6 7 8 9 10 6 H 0.000000 7 C 2.129656 0.000000 8 H 3.066564 1.075282 0.000000 9 C 3.466601 3.098794 2.953800 0.000000 10 H 3.937336 2.953801 2.540239 1.075282 0.000000 11 C 4.387113 4.261744 4.028918 1.316590 2.069305 12 H 4.456984 4.805844 4.742653 2.092484 3.039102 13 H 5.353141 4.940706 4.500554 2.091771 2.411334 14 C 2.619044 1.316590 2.069305 4.261744 4.028918 15 H 2.428987 2.092484 3.039102 4.805844 4.742653 16 H 3.688459 2.091771 2.411334 4.940706 4.500554 11 12 13 14 15 11 C 0.000000 12 H 1.074657 0.000000 13 H 1.073384 1.825684 0.000000 14 C 5.491638 6.020696 6.180756 0.000000 15 H 6.020696 6.409604 6.821827 1.074657 0.000000 16 H 6.180756 6.821827 6.749040 1.073384 1.825684 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 0.597217 0.736085 0.499836 2 1 0 1.157510 1.655835 0.372044 3 1 0 0.196076 0.724239 1.507942 4 6 0 -0.597217 0.736086 -0.499836 5 1 0 -0.196076 0.724239 -1.507942 6 1 0 -1.157510 1.655835 -0.372043 7 6 0 -1.520945 -0.441187 -0.295561 8 1 0 -1.132236 -1.403865 -0.575539 9 6 0 1.520945 -0.441187 0.295561 10 1 0 1.132237 -1.403865 0.575539 11 6 0 2.738745 -0.352972 -0.196976 12 1 0 3.169208 0.591251 -0.476315 13 1 0 3.358001 -1.219020 -0.333492 14 6 0 -2.738745 -0.352972 0.196976 15 1 0 -3.169208 0.591251 0.476315 16 1 0 -3.358001 -1.219020 0.333493 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0816136 1.6426161 1.5437559 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2656941287 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691506405 A.U. after 12 cycles Convg = 0.6499D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001005375 -0.000575143 0.000152047 2 1 -0.000158140 -0.000224550 -0.000242828 3 1 -0.000093158 0.000277637 0.000104317 4 6 -0.001006110 0.000582549 0.000114014 5 1 0.000092518 -0.000271373 0.000120150 6 1 0.000159561 0.000210690 -0.000254059 7 6 0.000374326 -0.000020608 -0.000208249 8 1 -0.000129415 0.000517561 0.000234385 9 6 -0.000373189 0.000008938 -0.000211212 10 1 0.000128018 -0.000503683 0.000263602 11 6 -0.000492597 -0.000284731 -0.000003695 12 1 0.000305680 0.000129207 0.000064387 13 1 0.000185592 0.000085577 -0.000094856 14 6 0.000492633 0.000284169 -0.000016747 15 1 -0.000306049 -0.000125473 0.000069742 16 1 -0.000185046 -0.000090767 -0.000090998 ------------------------------------------------------------------- Cartesian Forces: Max 0.001006110 RMS 0.000329644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001172506 RMS 0.000299336 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 9.50D-01 RLast= 3.36D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00149 0.00237 0.00284 0.01250 0.01526 Eigenvalues --- 0.02676 0.02681 0.02682 0.02903 0.03996 Eigenvalues --- 0.04370 0.05143 0.05362 0.09117 0.09396 Eigenvalues --- 0.12731 0.13308 0.14627 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16109 0.19761 0.21995 Eigenvalues --- 0.22000 0.24876 0.27774 0.28519 0.33360 Eigenvalues --- 0.36693 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37250 0.38683 Eigenvalues --- 0.53930 0.693221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.47476382D-05. Quartic linear search produced a step of -0.00842. Iteration 1 RMS(Cart)= 0.02198364 RMS(Int)= 0.00010335 Iteration 2 RMS(Cart)= 0.00016957 RMS(Int)= 0.00000973 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04946 0.00008 0.00001 0.00033 0.00034 2.04980 R2 2.05044 0.00000 0.00002 0.00004 0.00006 2.05050 R3 2.94338 -0.00117 -0.00002 -0.00218 -0.00220 2.94118 R4 2.85403 -0.00038 -0.00003 -0.00078 -0.00080 2.85323 R5 2.05044 0.00000 0.00002 0.00004 0.00006 2.05050 R6 2.04946 0.00008 0.00001 0.00033 0.00034 2.04980 R7 2.85403 -0.00038 -0.00003 -0.00078 -0.00080 2.85323 R8 2.03199 0.00037 0.00001 0.00048 0.00049 2.03248 R9 2.48799 -0.00006 -0.00001 -0.00069 -0.00071 2.48729 R10 2.03199 0.00037 0.00001 0.00048 0.00049 2.03248 R11 2.48799 -0.00006 -0.00001 -0.00069 -0.00071 2.48729 R12 2.03081 0.00008 0.00000 0.00015 0.00016 2.03096 R13 2.02840 0.00000 0.00000 0.00006 0.00007 2.02847 R14 2.03081 0.00008 0.00000 0.00015 0.00016 2.03096 R15 2.02840 0.00000 0.00000 0.00006 0.00007 2.02847 A1 1.88571 -0.00019 -0.00006 -0.00047 -0.00053 1.88518 A2 1.89711 0.00009 0.00005 0.00102 0.00107 1.89817 A3 1.90620 0.00061 0.00002 0.00309 0.00311 1.90931 A4 1.88893 0.00044 0.00002 0.00034 0.00035 1.88929 A5 1.92119 -0.00015 -0.00004 -0.00290 -0.00294 1.91825 A6 1.96299 -0.00078 0.00002 -0.00105 -0.00104 1.96196 A7 1.88893 0.00044 0.00002 0.00034 0.00035 1.88929 A8 1.89711 0.00009 0.00005 0.00102 0.00107 1.89817 A9 1.96299 -0.00078 0.00002 -0.00105 -0.00104 1.96196 A10 1.88571 -0.00019 -0.00006 -0.00047 -0.00053 1.88518 A11 1.92119 -0.00015 -0.00004 -0.00290 -0.00294 1.91825 A12 1.90620 0.00061 0.00002 0.00309 0.00311 1.90931 A13 2.02813 -0.00038 -0.00003 -0.00173 -0.00178 2.02635 A14 2.17014 0.00018 0.00006 0.00048 0.00052 2.17066 A15 2.08491 0.00020 -0.00003 0.00119 0.00113 2.08604 A16 2.02813 -0.00038 -0.00003 -0.00173 -0.00178 2.02635 A17 2.17014 0.00018 0.00006 0.00048 0.00052 2.17066 A18 2.08491 0.00020 -0.00003 0.00119 0.00113 2.08604 A19 2.12541 0.00019 0.00002 0.00079 0.00079 2.12620 A20 2.12604 0.00010 0.00001 0.00076 0.00075 2.12679 A21 2.03170 -0.00029 -0.00003 -0.00147 -0.00151 2.03019 A22 2.12541 0.00019 0.00002 0.00079 0.00079 2.12620 A23 2.12604 0.00010 0.00001 0.00076 0.00075 2.12679 A24 2.03170 -0.00029 -0.00003 -0.00147 -0.00151 2.03019 D1 1.12062 0.00017 0.00081 -0.02167 -0.02086 1.09976 D2 -0.92334 0.00011 0.00085 -0.02186 -0.02101 -0.94435 D3 -3.03633 -0.00022 0.00079 -0.02577 -0.02499 -3.06132 D4 -3.11860 0.00024 0.00077 -0.02149 -0.02072 -3.13932 D5 1.12062 0.00017 0.00081 -0.02167 -0.02086 1.09976 D6 -0.99237 -0.00015 0.00075 -0.02559 -0.02484 -1.01721 D7 -0.99237 -0.00015 0.00075 -0.02559 -0.02484 -1.01721 D8 -3.03633 -0.00022 0.00079 -0.02577 -0.02499 -3.06132 D9 1.13387 -0.00054 0.00072 -0.02969 -0.02897 1.10490 D10 2.94766 0.00013 0.00044 0.00727 0.00770 2.95536 D11 -0.19816 -0.00005 0.00034 -0.00655 -0.00621 -0.20436 D12 0.88005 0.00008 0.00053 0.00770 0.00822 0.88828 D13 -2.26577 -0.00010 0.00044 -0.00613 -0.00568 -2.27145 D14 -1.22776 0.00015 0.00052 0.01000 0.01052 -1.21724 D15 1.90961 -0.00003 0.00043 -0.00382 -0.00339 1.90622 D16 -1.22776 0.00015 0.00052 0.01000 0.01052 -1.21724 D17 1.90961 -0.00003 0.00043 -0.00382 -0.00339 1.90622 D18 0.88005 0.00008 0.00053 0.00770 0.00822 0.88828 D19 -2.26577 -0.00010 0.00044 -0.00612 -0.00568 -2.27145 D20 2.94766 0.00013 0.00044 0.00727 0.00770 2.95536 D21 -0.19816 -0.00005 0.00034 -0.00655 -0.00620 -0.20436 D22 0.01921 -0.00011 -0.00001 0.00068 0.00068 0.01989 D23 -3.13145 0.00020 0.00006 0.01111 0.01118 -3.12026 D24 -3.12673 -0.00029 -0.00010 -0.01357 -0.01368 -3.14041 D25 0.00579 0.00001 -0.00003 -0.00314 -0.00317 0.00262 D26 0.01921 -0.00011 -0.00001 0.00068 0.00068 0.01989 D27 -3.13145 0.00020 0.00006 0.01112 0.01118 -3.12026 D28 -3.12673 -0.00029 -0.00010 -0.01357 -0.01368 -3.14041 D29 0.00579 0.00001 -0.00003 -0.00314 -0.00317 0.00262 Item Value Threshold Converged? Maximum Force 0.001173 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.050927 0.001800 NO RMS Displacement 0.022009 0.001200 NO Predicted change in Energy=-2.752973D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.294545 2.561061 0.097773 2 1 0 -1.130804 3.095646 -0.831740 3 1 0 -2.320752 2.208597 0.105846 4 6 0 -0.353368 1.322032 0.135010 5 1 0 0.672832 1.674561 0.129279 6 1 0 -0.511893 0.736450 -0.764184 7 6 0 -0.592037 0.454060 1.347180 8 1 0 -0.294430 0.870278 2.293213 9 6 0 -1.062653 3.495275 1.261028 10 1 0 -1.365715 3.132378 2.227075 11 6 0 -0.508070 4.684645 1.159726 12 1 0 -0.192439 5.083988 0.213170 13 1 0 -0.344908 5.308609 2.017792 14 6 0 -1.146222 -0.739196 1.309157 15 1 0 -1.456515 -1.190719 0.384543 16 1 0 -1.314373 -1.314396 2.199718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084706 0.000000 3 H 1.085079 1.755534 0.000000 4 C 1.556404 2.164421 2.158112 0.000000 5 H 2.158112 2.489205 3.040936 1.085079 0.000000 6 H 2.164421 2.439963 2.489205 1.084706 1.755534 7 C 2.548330 3.466401 2.758218 1.509865 2.138411 8 H 2.946003 3.926463 3.268280 2.205764 2.503014 9 C 1.509865 2.131672 2.138411 2.548330 2.758218 10 H 2.205764 3.068042 2.503014 2.946003 3.268280 11 C 2.501179 2.622718 3.244579 3.518685 3.393664 12 H 2.755561 2.434310 3.578981 3.766208 3.518512 13 H 3.483863 3.692514 4.143618 4.408824 4.220021 14 C 3.518685 4.392003 3.393665 2.501179 3.244579 15 H 3.766208 4.467478 3.518512 2.755561 3.578981 16 H 4.408824 5.354615 4.220021 3.483863 4.143618 6 7 8 9 10 6 H 0.000000 7 C 2.131672 0.000000 8 H 3.068042 1.075541 0.000000 9 C 3.466401 3.078619 2.923385 0.000000 10 H 3.926463 2.923385 2.503821 1.075541 0.000000 11 C 4.392003 4.235569 3.984951 1.316216 2.069861 12 H 4.467478 4.783502 4.700248 2.092674 3.039930 13 H 5.354615 4.906877 4.447154 2.091895 2.412846 14 C 2.622718 1.316216 2.069861 4.235569 3.984951 15 H 2.434310 2.092674 3.039930 4.783503 4.700248 16 H 3.692514 2.091895 2.412846 4.906877 4.447154 11 12 13 14 15 11 C 0.000000 12 H 1.074740 0.000000 13 H 1.073419 1.824928 0.000000 14 C 5.463298 6.001697 6.141678 0.000000 15 H 6.001697 6.403062 6.792969 1.074740 0.000000 16 H 6.141678 6.792969 6.696055 1.073419 1.824928 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 -0.598140 0.749858 -0.497822 2 1 0 -1.165070 1.664571 -0.361893 3 1 0 -0.200072 0.748687 -1.507247 4 6 0 0.598140 0.749858 0.497822 5 1 0 0.200072 0.748687 1.507247 6 1 0 1.165070 1.664571 0.361893 7 6 0 1.509180 -0.438320 0.303066 8 1 0 1.106460 -1.394736 0.585685 9 6 0 -1.509180 -0.438320 -0.303067 10 1 0 -1.106460 -1.394736 -0.585685 11 6 0 -2.724500 -0.368631 0.197499 12 1 0 -3.163636 0.567322 0.491127 13 1 0 -3.331106 -1.243288 0.336181 14 6 0 2.724500 -0.368630 -0.197499 15 1 0 3.163636 0.567322 -0.491127 16 1 0 3.331106 -1.243288 -0.336181 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8949571 1.6593722 1.5549659 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4965813943 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691520440 A.U. after 12 cycles Convg = 0.6985D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007987 -0.000365741 0.000079544 2 1 -0.000109968 -0.000158968 -0.000007041 3 1 -0.000119592 0.000061667 -0.000040493 4 6 -0.000008405 0.000369618 0.000059001 5 1 0.000119811 -0.000063812 -0.000036305 6 1 0.000110028 0.000158350 -0.000015263 7 6 -0.000687898 0.000519393 -0.000025528 8 1 0.000363563 -0.000031057 -0.000011678 9 6 0.000688007 -0.000519927 0.000007386 10 1 -0.000363508 0.000030309 -0.000015467 11 6 0.000324272 0.000095330 0.000062460 12 1 -0.000117863 0.000150303 -0.000006652 13 1 -0.000169148 0.000140228 -0.000063538 14 6 -0.000324618 -0.000091761 0.000065825 15 1 0.000117863 -0.000150416 0.000002408 16 1 0.000169470 -0.000143517 -0.000054658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688007 RMS 0.000231053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000536379 RMS 0.000148005 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Trust test= 5.10D-01 RLast= 8.01D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00144 0.00237 0.00318 0.01252 0.01800 Eigenvalues --- 0.02670 0.02681 0.02681 0.03594 0.04001 Eigenvalues --- 0.04600 0.05274 0.05361 0.09111 0.09388 Eigenvalues --- 0.12725 0.12994 0.14619 0.15913 0.15998 Eigenvalues --- 0.16000 0.16000 0.16031 0.19758 0.21993 Eigenvalues --- 0.22000 0.24236 0.27721 0.28519 0.30057 Eigenvalues --- 0.36679 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37246 0.37302 0.37632 Eigenvalues --- 0.53930 0.692881000.000001000.000001000.00000 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=-1.04248355D-05. Quartic linear search produced a step of -0.32766. Iteration 1 RMS(Cart)= 0.00287284 RMS(Int)= 0.00000822 Iteration 2 RMS(Cart)= 0.00001254 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04980 -0.00009 -0.00011 -0.00004 -0.00015 2.04965 R2 2.05050 0.00009 -0.00002 0.00014 0.00012 2.05062 R3 2.94118 -0.00054 0.00072 -0.00228 -0.00156 2.93962 R4 2.85323 -0.00002 0.00026 -0.00035 -0.00009 2.85314 R5 2.05050 0.00009 -0.00002 0.00014 0.00012 2.05062 R6 2.04980 -0.00009 -0.00011 -0.00004 -0.00015 2.04965 R7 2.85323 -0.00002 0.00026 -0.00035 -0.00009 2.85314 R8 2.03248 0.00008 -0.00016 0.00037 0.00021 2.03269 R9 2.48729 0.00036 0.00023 0.00010 0.00033 2.48761 R10 2.03248 0.00008 -0.00016 0.00037 0.00021 2.03269 R11 2.48729 0.00036 0.00023 0.00010 0.00033 2.48761 R12 2.03096 0.00003 -0.00005 0.00011 0.00006 2.03102 R13 2.02847 0.00001 -0.00002 0.00002 0.00000 2.02847 R14 2.03096 0.00003 -0.00005 0.00011 0.00006 2.03102 R15 2.02847 0.00001 -0.00002 0.00002 0.00000 2.02847 A1 1.88518 -0.00009 0.00017 -0.00082 -0.00064 1.88453 A2 1.89817 -0.00002 -0.00035 0.00018 -0.00017 1.89801 A3 1.90931 0.00014 -0.00102 0.00217 0.00115 1.91046 A4 1.88929 0.00015 -0.00012 0.00084 0.00072 1.89001 A5 1.91825 0.00002 0.00096 -0.00138 -0.00041 1.91784 A6 1.96196 -0.00020 0.00034 -0.00100 -0.00066 1.96130 A7 1.88929 0.00015 -0.00012 0.00084 0.00072 1.89001 A8 1.89817 -0.00002 -0.00035 0.00018 -0.00017 1.89801 A9 1.96196 -0.00020 0.00034 -0.00100 -0.00066 1.96130 A10 1.88518 -0.00009 0.00017 -0.00082 -0.00064 1.88453 A11 1.91825 0.00002 0.00096 -0.00138 -0.00041 1.91784 A12 1.90931 0.00014 -0.00102 0.00217 0.00115 1.91046 A13 2.02635 -0.00017 0.00058 -0.00129 -0.00070 2.02564 A14 2.17066 0.00016 -0.00017 0.00067 0.00050 2.17115 A15 2.08604 0.00002 -0.00037 0.00068 0.00031 2.08635 A16 2.02635 -0.00017 0.00058 -0.00129 -0.00070 2.02564 A17 2.17066 0.00016 -0.00017 0.00067 0.00050 2.17115 A18 2.08604 0.00002 -0.00037 0.00068 0.00031 2.08635 A19 2.12620 0.00007 -0.00026 0.00058 0.00032 2.12652 A20 2.12679 0.00003 -0.00025 0.00039 0.00015 2.12694 A21 2.03019 -0.00010 0.00050 -0.00097 -0.00047 2.02972 A22 2.12620 0.00007 -0.00026 0.00058 0.00032 2.12652 A23 2.12679 0.00003 -0.00025 0.00039 0.00015 2.12694 A24 2.03019 -0.00010 0.00050 -0.00097 -0.00047 2.02972 D1 1.09976 0.00003 0.00684 -0.00218 0.00466 1.10442 D2 -0.94435 0.00007 0.00688 -0.00176 0.00512 -0.93923 D3 -3.06132 0.00004 0.00819 -0.00397 0.00421 -3.05710 D4 -3.13932 0.00000 0.00679 -0.00259 0.00420 -3.13512 D5 1.09976 0.00003 0.00684 -0.00218 0.00466 1.10442 D6 -1.01721 0.00000 0.00814 -0.00439 0.00375 -1.01346 D7 -1.01721 0.00000 0.00814 -0.00439 0.00375 -1.01346 D8 -3.06132 0.00004 0.00819 -0.00397 0.00421 -3.05710 D9 1.10490 0.00001 0.00949 -0.00619 0.00331 1.10821 D10 2.95536 -0.00012 -0.00252 -0.00490 -0.00742 2.94794 D11 -0.20436 0.00013 0.00203 -0.00060 0.00143 -0.20294 D12 0.88828 -0.00011 -0.00269 -0.00438 -0.00708 0.88120 D13 -2.27145 0.00014 0.00186 -0.00009 0.00177 -2.26968 D14 -1.21724 -0.00018 -0.00345 -0.00382 -0.00727 -1.22451 D15 1.90622 0.00007 0.00111 0.00047 0.00158 1.90780 D16 -1.21724 -0.00018 -0.00345 -0.00382 -0.00727 -1.22451 D17 1.90622 0.00007 0.00111 0.00047 0.00158 1.90780 D18 0.88828 -0.00011 -0.00269 -0.00438 -0.00708 0.88120 D19 -2.27145 0.00014 0.00186 -0.00009 0.00177 -2.26968 D20 2.95536 -0.00012 -0.00252 -0.00489 -0.00742 2.94794 D21 -0.20436 0.00013 0.00203 -0.00060 0.00143 -0.20294 D22 0.01989 0.00002 -0.00022 -0.00189 -0.00212 0.01777 D23 -3.12026 -0.00031 -0.00366 -0.00420 -0.00787 -3.12813 D24 -3.14041 0.00027 0.00448 0.00252 0.00700 -3.13341 D25 0.00262 -0.00006 0.00104 0.00021 0.00126 0.00387 D26 0.01989 0.00002 -0.00022 -0.00189 -0.00212 0.01777 D27 -3.12026 -0.00031 -0.00366 -0.00420 -0.00787 -3.12813 D28 -3.14041 0.00027 0.00448 0.00252 0.00700 -3.13341 D29 0.00262 -0.00006 0.00104 0.00021 0.00126 0.00387 Item Value Threshold Converged? Maximum Force 0.000536 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.007488 0.001800 NO RMS Displacement 0.002876 0.001200 NO Predicted change in Energy=-9.627483D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.294149 2.560879 0.098916 2 1 0 -1.132021 3.093814 -0.831733 3 1 0 -2.320758 2.209445 0.109122 4 6 0 -0.353771 1.322277 0.136139 5 1 0 0.672820 1.673897 0.132597 6 1 0 -0.510675 0.738280 -0.764273 7 6 0 -0.594928 0.453792 1.347387 8 1 0 -0.292038 0.867152 2.293123 9 6 0 -1.059763 3.495555 1.261237 10 1 0 -1.368106 3.135494 2.226797 11 6 0 -0.506128 4.685456 1.158753 12 1 0 -0.191176 5.084643 0.211871 13 1 0 -0.347717 5.312450 2.015498 14 6 0 -1.148160 -0.740060 1.308220 15 1 0 -1.457771 -1.191446 0.383276 16 1 0 -1.311552 -1.318359 2.197658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084626 0.000000 3 H 1.085144 1.755111 0.000000 4 C 1.555580 2.163514 2.157970 0.000000 5 H 2.157970 2.490692 3.041196 1.085144 0.000000 6 H 2.163514 2.437041 2.490692 1.084626 1.755111 7 C 2.547038 3.465076 2.755741 1.509817 2.138120 8 H 2.947453 3.927890 3.269146 2.205342 2.499933 9 C 1.509817 2.132402 2.138120 2.547038 2.755741 10 H 2.205342 3.067911 2.499933 2.947453 3.269146 11 C 2.501612 2.624328 3.244263 3.518512 3.392993 12 H 2.756573 2.436739 3.579448 3.766639 3.519370 13 H 3.484274 3.693806 4.141957 4.410613 4.222070 14 C 3.518512 4.390701 3.392993 2.501612 3.244263 15 H 3.766639 4.466074 3.519370 2.756573 3.579448 16 H 4.410613 5.355064 4.222070 3.484274 4.141957 6 7 8 9 10 6 H 0.000000 7 C 2.132402 0.000000 8 H 3.067911 1.075651 0.000000 9 C 3.465076 3.078281 2.926208 0.000000 10 H 3.927890 2.926208 2.511513 1.075651 0.000000 11 C 4.390701 4.236798 3.988995 1.316389 2.070292 12 H 4.466074 4.785102 4.704149 2.093039 3.040439 13 H 5.355064 4.910606 4.454307 2.092135 2.413499 14 C 2.624328 1.316389 2.070292 4.236798 3.988995 15 H 2.436739 2.093039 3.040439 4.785102 4.704149 16 H 3.693806 2.092135 2.413499 4.910606 4.454307 11 12 13 14 15 11 C 0.000000 12 H 1.074770 0.000000 13 H 1.073419 1.824684 0.000000 14 C 5.465416 6.003746 6.146042 0.000000 15 H 6.003746 6.404915 6.796840 1.074770 0.000000 16 H 6.146042 6.796840 6.702968 1.073419 1.824684 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Omega: Change in point group or standard orientation. Old FWG=C01 [X(C6H10)] New FWG=C02 [X(C6H10)] Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.483046 0.609609 0.748807 2 1 0 0.335249 1.171495 1.664696 3 1 0 1.502073 0.236633 0.745474 4 6 0 -0.483046 -0.609609 0.748807 5 1 0 -1.502073 -0.236633 0.745474 6 1 0 -0.335249 -1.171495 1.664696 7 6 0 -0.264189 -1.516298 -0.438444 8 1 0 -0.561649 -1.123154 -1.394468 9 6 0 0.264189 1.516298 -0.438444 10 1 0 0.561649 1.123154 -1.394468 11 6 0 -0.264189 2.719908 -0.367591 12 1 0 -0.567505 3.151773 0.568690 13 1 0 -0.412447 3.326009 -1.241025 14 6 0 0.264189 -2.719908 -0.367591 15 1 0 0.567505 -3.151773 0.568690 16 1 0 0.412447 -3.326009 -1.241025 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9134534 1.6583771 1.5543264 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4929515859 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (B) (B) (B) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Virtual (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. A guess orbital has undefined symmetry, so N**3 symmetry is turned off. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. SCF Done: E(RHF) = -231.691529992 A.U. after 15 cycles Convg = 0.3173D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161844 -0.000180679 0.000029802 2 1 -0.000052529 0.000020515 0.000020053 3 1 -0.000050477 0.000027553 -0.000004775 4 6 -0.000161982 0.000182033 0.000018763 5 1 0.000050500 -0.000027768 -0.000002945 6 1 0.000052411 -0.000019357 0.000021464 7 6 0.000018458 -0.000059274 -0.000076497 8 1 0.000003467 0.000032508 -0.000005065 9 6 -0.000018012 0.000054916 -0.000079785 10 1 -0.000003444 -0.000032740 -0.000003266 11 6 -0.000023011 0.000040122 0.000033522 12 1 0.000015368 0.000016653 0.000007073 13 1 0.000027692 0.000013042 -0.000001326 14 6 0.000022813 -0.000038188 0.000035836 15 1 -0.000015411 -0.000016236 0.000007902 16 1 -0.000027686 -0.000013100 -0.000000755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182033 RMS 0.000058525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097525 RMS 0.000033016 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 Trust test= 9.92D-01 RLast= 2.72D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00152 0.00237 0.00326 0.01253 0.01797 Eigenvalues --- 0.02675 0.02681 0.02681 0.03753 0.04003 Eigenvalues --- 0.04646 0.05189 0.05360 0.09106 0.09352 Eigenvalues --- 0.12722 0.13097 0.14210 0.15793 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.19877 0.21990 Eigenvalues --- 0.22000 0.24407 0.27234 0.28519 0.30085 Eigenvalues --- 0.36639 0.37203 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37248 0.37686 Eigenvalues --- 0.53930 0.685731000.000001000.000001000.00000 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=-7.33721409D-07. Quartic linear search produced a step of -0.00588. Iteration 1 RMS(Cart)= 0.00269902 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04965 -0.00001 0.00000 -0.00002 -0.00002 2.04962 R2 2.05062 0.00004 0.00000 0.00015 0.00015 2.05078 R3 2.93962 -0.00007 0.00001 -0.00037 -0.00036 2.93926 R4 2.85314 0.00002 0.00000 0.00002 0.00002 2.85316 R5 2.05062 0.00004 0.00000 0.00015 0.00015 2.05078 R6 2.04965 -0.00001 0.00000 -0.00002 -0.00002 2.04962 R7 2.85314 0.00002 0.00000 0.00002 0.00002 2.85316 R8 2.03269 0.00001 0.00000 0.00007 0.00007 2.03275 R9 2.48761 0.00007 0.00000 0.00007 0.00007 2.48768 R10 2.03269 0.00001 0.00000 0.00007 0.00007 2.03275 R11 2.48761 0.00007 0.00000 0.00007 0.00007 2.48768 R12 2.03102 0.00000 0.00000 0.00002 0.00002 2.03104 R13 2.02847 0.00001 0.00000 0.00003 0.00003 2.02850 R14 2.03102 0.00000 0.00000 0.00002 0.00002 2.03104 R15 2.02847 0.00001 0.00000 0.00003 0.00003 2.02850 A1 1.88453 -0.00002 0.00000 -0.00047 -0.00047 1.88406 A2 1.89801 0.00003 0.00000 0.00041 0.00041 1.89842 A3 1.91046 -0.00004 -0.00001 -0.00020 -0.00021 1.91025 A4 1.89001 0.00001 0.00000 0.00026 0.00026 1.89027 A5 1.91784 -0.00002 0.00000 -0.00023 -0.00023 1.91761 A6 1.96130 0.00004 0.00000 0.00021 0.00022 1.96151 A7 1.89001 0.00001 0.00000 0.00026 0.00026 1.89027 A8 1.89801 0.00003 0.00000 0.00041 0.00041 1.89842 A9 1.96130 0.00004 0.00000 0.00021 0.00022 1.96151 A10 1.88453 -0.00002 0.00000 -0.00047 -0.00047 1.88406 A11 1.91784 -0.00002 0.00000 -0.00023 -0.00023 1.91761 A12 1.91046 -0.00004 -0.00001 -0.00020 -0.00021 1.91025 A13 2.02564 -0.00008 0.00000 -0.00046 -0.00046 2.02518 A14 2.17115 0.00010 0.00000 0.00055 0.00054 2.17170 A15 2.08635 -0.00002 0.00000 -0.00008 -0.00009 2.08627 A16 2.02564 -0.00008 0.00000 -0.00046 -0.00046 2.02518 A17 2.17115 0.00010 0.00000 0.00055 0.00054 2.17170 A18 2.08635 -0.00002 0.00000 -0.00008 -0.00009 2.08627 A19 2.12652 0.00002 0.00000 0.00015 0.00015 2.12668 A20 2.12694 0.00001 0.00000 0.00009 0.00009 2.12703 A21 2.02972 -0.00003 0.00000 -0.00024 -0.00024 2.02947 A22 2.12652 0.00002 0.00000 0.00015 0.00015 2.12668 A23 2.12694 0.00001 0.00000 0.00009 0.00009 2.12703 A24 2.02972 -0.00003 0.00000 -0.00024 -0.00024 2.02947 D1 1.10442 0.00001 -0.00003 0.00301 0.00298 1.10740 D2 -0.93923 0.00000 -0.00003 0.00320 0.00317 -0.93606 D3 -3.05710 0.00001 -0.00002 0.00303 0.00301 -3.05410 D4 -3.13512 0.00001 -0.00002 0.00282 0.00279 -3.13233 D5 1.10442 0.00001 -0.00003 0.00301 0.00298 1.10740 D6 -1.01346 0.00001 -0.00002 0.00284 0.00282 -1.01064 D7 -1.01346 0.00001 -0.00002 0.00284 0.00282 -1.01064 D8 -3.05710 0.00001 -0.00002 0.00303 0.00301 -3.05410 D9 1.10821 0.00001 -0.00002 0.00286 0.00284 1.11105 D10 2.94794 -0.00003 0.00004 0.00165 0.00169 2.94963 D11 -0.20294 -0.00003 -0.00001 0.00166 0.00166 -0.20128 D12 0.88120 0.00003 0.00004 0.00248 0.00253 0.88372 D13 -2.26968 0.00003 -0.00001 0.00250 0.00249 -2.26719 D14 -1.22451 0.00001 0.00004 0.00217 0.00221 -1.22229 D15 1.90780 0.00000 -0.00001 0.00219 0.00218 1.90998 D16 -1.22451 0.00001 0.00004 0.00217 0.00221 -1.22229 D17 1.90780 0.00000 -0.00001 0.00219 0.00218 1.90998 D18 0.88120 0.00003 0.00004 0.00248 0.00253 0.88372 D19 -2.26968 0.00003 -0.00001 0.00250 0.00249 -2.26719 D20 2.94794 -0.00003 0.00004 0.00165 0.00169 2.94963 D21 -0.20294 -0.00003 -0.00001 0.00166 0.00166 -0.20128 D22 0.01777 0.00000 0.00001 -0.00017 -0.00016 0.01761 D23 -3.12813 0.00002 0.00005 0.00032 0.00036 -3.12777 D24 -3.13341 -0.00001 -0.00004 -0.00016 -0.00020 -3.13361 D25 0.00387 0.00001 -0.00001 0.00033 0.00033 0.00420 D26 0.01777 0.00000 0.00001 -0.00017 -0.00016 0.01761 D27 -3.12813 0.00002 0.00005 0.00032 0.00036 -3.12777 D28 -3.13341 -0.00001 -0.00004 -0.00016 -0.00020 -3.13361 D29 0.00387 0.00001 -0.00001 0.00033 0.00033 0.00420 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008313 0.001800 NO RMS Displacement 0.002698 0.001200 NO Predicted change in Energy=-3.671807D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293856 2.561017 0.100073 2 1 0 -1.132978 3.093291 -0.831158 3 1 0 -2.320768 2.210263 0.111698 4 6 0 -0.354070 1.322204 0.137300 5 1 0 0.672815 1.673223 0.135214 6 1 0 -0.509721 0.738834 -0.763722 7 6 0 -0.596682 0.452553 1.347433 8 1 0 -0.296437 0.866182 2.293934 9 6 0 -1.058009 3.496794 1.261223 10 1 0 -1.363711 3.136509 2.227578 11 6 0 -0.506309 4.687514 1.157346 12 1 0 -0.193778 5.087072 0.209806 13 1 0 -0.346635 5.314831 2.013639 14 6 0 -1.147971 -0.742192 1.306931 15 1 0 -1.455158 -1.193985 0.381364 16 1 0 -1.312623 -1.320840 2.195929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084615 0.000000 3 H 1.085224 1.754867 0.000000 4 C 1.555391 2.163645 2.158056 0.000000 5 H 2.158056 2.492259 3.041464 1.085224 0.000000 6 H 2.163645 2.436486 2.492259 1.084615 1.754867 7 C 2.547072 3.465165 2.754825 1.509825 2.138020 8 H 2.946241 3.927597 3.265980 2.205073 2.500168 9 C 1.509825 2.132251 2.138020 2.547072 2.754825 10 H 2.205073 3.067730 2.500168 2.946241 3.265980 11 C 2.502008 2.624578 3.243827 3.519798 3.394265 12 H 2.757384 2.437389 3.579070 3.768976 3.522912 13 H 3.484603 3.694110 4.141609 4.411550 4.222448 14 C 3.519798 4.391194 3.394265 2.502008 3.243827 15 H 3.768976 4.467073 3.522912 2.757384 3.579070 16 H 4.411550 5.355379 4.222448 3.484603 4.141609 6 7 8 9 10 6 H 0.000000 7 C 2.132251 0.000000 8 H 3.067730 1.075686 0.000000 9 C 3.465165 3.080204 2.926876 0.000000 10 H 3.927597 2.926876 2.509554 1.075686 0.000000 11 C 4.391194 4.240187 3.992299 1.316426 2.070302 12 H 4.467073 4.789080 4.708507 2.093169 3.040533 13 H 5.355379 4.914072 4.457754 2.092234 2.413566 14 C 2.624578 1.316426 2.070302 4.240187 3.992299 15 H 2.437389 2.093169 3.040533 4.789080 4.708507 16 H 3.694110 2.092234 2.413566 4.914072 4.457754 11 12 13 14 15 11 C 0.000000 12 H 1.074781 0.000000 13 H 1.073434 1.824570 0.000000 14 C 5.469535 6.007869 6.150537 0.000000 15 H 6.007869 6.408758 6.801311 1.074781 0.000000 16 H 6.150537 6.801311 6.708092 1.073434 1.824570 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.482968 0.609551 0.747609 2 1 0 0.336607 1.170817 1.664096 3 1 0 1.502175 0.236849 0.742838 4 6 0 -0.482968 -0.609551 0.747609 5 1 0 -1.502175 -0.236849 0.742838 6 1 0 -0.336607 -1.170817 1.664096 7 6 0 -0.262998 -1.517480 -0.438497 8 1 0 -0.557671 -1.124041 -1.395301 9 6 0 0.262998 1.517480 -0.438497 10 1 0 0.557671 1.124041 -1.395301 11 6 0 -0.262998 2.722092 -0.366280 12 1 0 -0.563732 3.154402 0.570642 13 1 0 -0.412296 3.328609 -1.239268 14 6 0 0.262998 -2.722092 -0.366280 15 1 0 0.563732 -3.154402 0.570642 16 1 0 0.412296 -3.328609 -1.239268 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9373239 1.6562481 1.5526018 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4651145486 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.691530347 A.U. after 9 cycles Convg = 0.2485D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026560 -0.000049286 -0.000017852 2 1 0.000002478 0.000001450 -0.000002092 3 1 0.000002495 0.000004357 0.000005189 4 6 -0.000026450 0.000048211 -0.000020722 5 1 -0.000002525 -0.000004062 0.000005409 6 1 -0.000002467 -0.000001565 -0.000002023 7 6 0.000007060 -0.000020689 0.000021614 8 1 -0.000006619 -0.000002721 0.000000383 9 6 -0.000007179 0.000021861 0.000020387 10 1 0.000006617 0.000002739 0.000000268 11 6 0.000005037 -0.000011605 -0.000005023 12 1 -0.000001121 -0.000004952 -0.000001219 13 1 -0.000007807 -0.000004332 0.000001528 14 6 -0.000005007 0.000011306 -0.000005690 15 1 0.000001129 0.000004876 -0.000001486 16 1 0.000007799 0.000004412 0.000001329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049286 RMS 0.000014155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048064 RMS 0.000008206 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 Trust test= 9.65D-01 RLast= 1.17D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00152 0.00237 0.00323 0.01253 0.01819 Eigenvalues --- 0.02681 0.02681 0.02690 0.03748 0.04000 Eigenvalues --- 0.04678 0.05232 0.05358 0.09034 0.09110 Eigenvalues --- 0.12725 0.13162 0.14817 0.15818 0.16000 Eigenvalues --- 0.16000 0.16000 0.16038 0.20199 0.21990 Eigenvalues --- 0.22000 0.24483 0.26390 0.28519 0.30288 Eigenvalues --- 0.36657 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37246 0.37311 0.37748 Eigenvalues --- 0.53930 0.697051000.000001000.000001000.00000 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=-1.95619671D-08. Quartic linear search produced a step of -0.03355. Iteration 1 RMS(Cart)= 0.00008445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04962 0.00000 0.00000 0.00000 0.00000 2.04963 R2 2.05078 0.00000 -0.00001 0.00000 -0.00001 2.05077 R3 2.93926 -0.00005 0.00001 -0.00019 -0.00018 2.93908 R4 2.85316 0.00001 0.00000 0.00006 0.00006 2.85321 R5 2.05078 0.00000 -0.00001 0.00000 -0.00001 2.05077 R6 2.04962 0.00000 0.00000 0.00000 0.00000 2.04963 R7 2.85316 0.00001 0.00000 0.00006 0.00006 2.85321 R8 2.03275 0.00000 0.00000 0.00000 -0.00001 2.03275 R9 2.48768 -0.00002 0.00000 -0.00002 -0.00002 2.48766 R10 2.03275 0.00000 0.00000 0.00000 -0.00001 2.03275 R11 2.48768 -0.00002 0.00000 -0.00002 -0.00002 2.48766 R12 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R13 2.02850 0.00000 0.00000 -0.00001 -0.00001 2.02849 R14 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R15 2.02850 0.00000 0.00000 -0.00001 -0.00001 2.02849 A1 1.88406 0.00000 0.00002 0.00000 0.00001 1.88408 A2 1.89842 0.00000 -0.00001 0.00002 0.00000 1.89842 A3 1.91025 0.00000 0.00001 -0.00002 -0.00001 1.91024 A4 1.89027 0.00000 -0.00001 0.00005 0.00004 1.89031 A5 1.91761 -0.00001 0.00001 -0.00006 -0.00006 1.91755 A6 1.96151 0.00000 -0.00001 0.00002 0.00001 1.96153 A7 1.89027 0.00000 -0.00001 0.00005 0.00004 1.89031 A8 1.89842 0.00000 -0.00001 0.00002 0.00000 1.89842 A9 1.96151 0.00000 -0.00001 0.00002 0.00001 1.96153 A10 1.88406 0.00000 0.00002 0.00000 0.00001 1.88408 A11 1.91761 -0.00001 0.00001 -0.00006 -0.00006 1.91755 A12 1.91025 0.00000 0.00001 -0.00002 -0.00001 1.91024 A13 2.02518 0.00001 0.00002 0.00003 0.00005 2.02523 A14 2.17170 -0.00001 -0.00002 -0.00003 -0.00005 2.17165 A15 2.08627 0.00000 0.00000 0.00000 0.00000 2.08627 A16 2.02518 0.00001 0.00002 0.00003 0.00005 2.02523 A17 2.17170 -0.00001 -0.00002 -0.00003 -0.00005 2.17165 A18 2.08627 0.00000 0.00000 0.00000 0.00000 2.08627 A19 2.12668 0.00000 -0.00001 -0.00001 -0.00001 2.12666 A20 2.12703 -0.00001 0.00000 -0.00003 -0.00004 2.12699 A21 2.02947 0.00001 0.00001 0.00004 0.00005 2.02952 A22 2.12668 0.00000 -0.00001 -0.00001 -0.00001 2.12666 A23 2.12703 -0.00001 0.00000 -0.00003 -0.00004 2.12699 A24 2.02947 0.00001 0.00001 0.00004 0.00005 2.02952 D1 1.10740 0.00000 -0.00010 0.00017 0.00007 1.10747 D2 -0.93606 0.00000 -0.00011 0.00014 0.00003 -0.93603 D3 -3.05410 0.00000 -0.00010 0.00014 0.00004 -3.05406 D4 -3.13233 0.00000 -0.00009 0.00021 0.00011 -3.13222 D5 1.10740 0.00000 -0.00010 0.00017 0.00007 1.10747 D6 -1.01064 0.00000 -0.00009 0.00017 0.00008 -1.01056 D7 -1.01064 0.00000 -0.00009 0.00017 0.00008 -1.01056 D8 -3.05410 0.00000 -0.00010 0.00014 0.00004 -3.05406 D9 1.11105 0.00000 -0.00010 0.00013 0.00004 1.11109 D10 2.94963 0.00000 -0.00006 0.00009 0.00004 2.94967 D11 -0.20128 0.00000 -0.00006 -0.00001 -0.00007 -0.20134 D12 0.88372 0.00000 -0.00008 0.00015 0.00006 0.88379 D13 -2.26719 0.00000 -0.00008 0.00004 -0.00004 -2.26723 D14 -1.22229 0.00000 -0.00007 0.00012 0.00004 -1.22225 D15 1.90998 0.00000 -0.00007 0.00001 -0.00006 1.90992 D16 -1.22229 0.00000 -0.00007 0.00012 0.00004 -1.22225 D17 1.90998 0.00000 -0.00007 0.00001 -0.00006 1.90992 D18 0.88372 0.00000 -0.00008 0.00015 0.00006 0.88379 D19 -2.26719 0.00000 -0.00008 0.00004 -0.00004 -2.26723 D20 2.94963 0.00000 -0.00006 0.00009 0.00004 2.94967 D21 -0.20128 0.00000 -0.00006 -0.00001 -0.00007 -0.20134 D22 0.01761 0.00000 0.00001 0.00002 0.00002 0.01763 D23 -3.12777 0.00000 -0.00001 -0.00010 -0.00011 -3.12788 D24 -3.13361 0.00000 0.00001 -0.00009 -0.00008 -3.13369 D25 0.00420 -0.00001 -0.00001 -0.00021 -0.00022 0.00398 D26 0.01761 0.00000 0.00001 0.00002 0.00002 0.01763 D27 -3.12777 0.00000 -0.00001 -0.00010 -0.00011 -3.12788 D28 -3.13361 0.00000 0.00001 -0.00009 -0.00008 -3.13369 D29 0.00420 -0.00001 -0.00001 -0.00021 -0.00022 0.00398 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000215 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-1.020894D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0846 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0852 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5554 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5098 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0852 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0846 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5098 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0757 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3164 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0757 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3164 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0748 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.9489 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7714 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.4492 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3044 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.8707 -DE/DX = 0.0 ! ! A6 A(4,1,9) 112.3865 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.3044 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.7714 -DE/DX = 0.0 ! ! A9 A(1,4,7) 112.3865 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.9489 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.8707 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.4492 -DE/DX = 0.0 ! ! A13 A(4,7,8) 116.0345 -DE/DX = 0.0 ! ! A14 A(4,7,14) 124.4292 -DE/DX = 0.0 ! ! A15 A(8,7,14) 119.5342 -DE/DX = 0.0 ! ! A16 A(1,9,10) 116.0345 -DE/DX = 0.0 ! ! A17 A(1,9,11) 124.4292 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.5342 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8495 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8698 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2803 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.8495 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.8698 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2803 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 63.4491 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -53.6324 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -174.9869 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -179.4694 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 63.4491 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -57.9054 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -57.9054 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -174.9869 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 63.6586 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 169.0016 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -11.5324 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) 50.6337 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) -129.9003 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -70.0323 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) 109.4337 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -70.0323 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) 109.4337 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 50.6337 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) -129.9003 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 169.0016 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) -11.5324 -DE/DX = 0.0 ! ! D22 D(4,7,14,15) 1.0089 -DE/DX = 0.0 ! ! D23 D(4,7,14,16) -179.2079 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) -179.5426 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) 0.2406 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) 1.0089 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) -179.2079 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -179.5426 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 0.2406 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293856 2.561017 0.100073 2 1 0 -1.132978 3.093291 -0.831158 3 1 0 -2.320768 2.210263 0.111698 4 6 0 -0.354070 1.322204 0.137300 5 1 0 0.672815 1.673223 0.135214 6 1 0 -0.509721 0.738834 -0.763722 7 6 0 -0.596682 0.452553 1.347433 8 1 0 -0.296437 0.866182 2.293934 9 6 0 -1.058009 3.496794 1.261223 10 1 0 -1.363711 3.136509 2.227578 11 6 0 -0.506309 4.687514 1.157346 12 1 0 -0.193778 5.087072 0.209806 13 1 0 -0.346635 5.314831 2.013639 14 6 0 -1.147971 -0.742192 1.306931 15 1 0 -1.455158 -1.193985 0.381364 16 1 0 -1.312623 -1.320840 2.195929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084615 0.000000 3 H 1.085224 1.754867 0.000000 4 C 1.555391 2.163645 2.158056 0.000000 5 H 2.158056 2.492259 3.041464 1.085224 0.000000 6 H 2.163645 2.436486 2.492259 1.084615 1.754867 7 C 2.547072 3.465165 2.754825 1.509825 2.138020 8 H 2.946241 3.927597 3.265980 2.205073 2.500168 9 C 1.509825 2.132251 2.138020 2.547072 2.754825 10 H 2.205073 3.067730 2.500168 2.946241 3.265980 11 C 2.502008 2.624578 3.243827 3.519798 3.394265 12 H 2.757384 2.437389 3.579070 3.768976 3.522912 13 H 3.484603 3.694110 4.141609 4.411550 4.222448 14 C 3.519798 4.391194 3.394265 2.502008 3.243827 15 H 3.768976 4.467073 3.522912 2.757384 3.579070 16 H 4.411550 5.355379 4.222448 3.484603 4.141609 6 7 8 9 10 6 H 0.000000 7 C 2.132251 0.000000 8 H 3.067730 1.075686 0.000000 9 C 3.465165 3.080204 2.926876 0.000000 10 H 3.927597 2.926876 2.509554 1.075686 0.000000 11 C 4.391194 4.240187 3.992299 1.316426 2.070302 12 H 4.467073 4.789080 4.708507 2.093169 3.040533 13 H 5.355379 4.914072 4.457754 2.092234 2.413566 14 C 2.624578 1.316426 2.070302 4.240187 3.992299 15 H 2.437389 2.093169 3.040533 4.789080 4.708507 16 H 3.694110 2.092234 2.413566 4.914072 4.457754 11 12 13 14 15 11 C 0.000000 12 H 1.074781 0.000000 13 H 1.073434 1.824570 0.000000 14 C 5.469535 6.007869 6.150537 0.000000 15 H 6.007869 6.408758 6.801311 1.074781 0.000000 16 H 6.150537 6.801311 6.708092 1.073434 1.824570 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.482968 0.609551 0.747609 2 1 0 0.336607 1.170817 1.664096 3 1 0 1.502175 0.236849 0.742838 4 6 0 -0.482968 -0.609551 0.747609 5 1 0 -1.502175 -0.236849 0.742838 6 1 0 -0.336607 -1.170817 1.664096 7 6 0 -0.262998 -1.517480 -0.438497 8 1 0 -0.557671 -1.124041 -1.395301 9 6 0 0.262998 1.517480 -0.438497 10 1 0 0.557671 1.124041 -1.395301 11 6 0 -0.262998 2.722092 -0.366280 12 1 0 -0.563732 3.154402 0.570642 13 1 0 -0.412296 3.328609 -1.239268 14 6 0 0.262998 -2.722092 -0.366280 15 1 0 0.563732 -3.154402 0.570642 16 1 0 0.412296 -3.328609 -1.239268 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9373239 1.6562481 1.5526018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17194 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97617 -0.86653 Alpha occ. eigenvalues -- -0.77538 -0.73717 -0.65877 -0.64044 -0.61205 Alpha occ. eigenvalues -- -0.56500 -0.55840 -0.53459 -0.50902 -0.47434 Alpha occ. eigenvalues -- -0.45905 -0.37322 -0.35203 Alpha virt. eigenvalues -- 0.18511 0.18929 0.28323 0.29464 0.31106 Alpha virt. eigenvalues -- 0.32004 0.33532 0.34623 0.36224 0.37544 Alpha virt. eigenvalues -- 0.38047 0.39773 0.45083 0.49786 0.52815 Alpha virt. eigenvalues -- 0.58398 0.61658 0.85083 0.89121 0.94309 Alpha virt. eigenvalues -- 0.94643 0.98750 1.01037 1.02239 1.03407 Alpha virt. eigenvalues -- 1.09216 1.09384 1.11381 1.11961 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20942 1.28288 1.30802 1.33160 Alpha virt. eigenvalues -- 1.34871 1.37779 1.39429 1.41412 1.43200 Alpha virt. eigenvalues -- 1.43665 1.45673 1.63142 1.64854 1.67815 Alpha virt. eigenvalues -- 1.72741 1.76909 1.99120 2.09024 2.35748 Alpha virt. eigenvalues -- 2.49753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452892 0.391613 0.382226 0.249731 -0.048024 -0.039381 2 H 0.391613 0.496399 -0.022054 -0.039381 -0.000590 -0.002238 3 H 0.382226 -0.022054 0.503026 -0.048024 0.003401 -0.000590 4 C 0.249731 -0.039381 -0.048024 5.452892 0.382226 0.391613 5 H -0.048024 -0.000590 0.003401 0.382226 0.503026 -0.022054 6 H -0.039381 -0.002238 -0.000590 0.391613 -0.022054 0.496399 7 C -0.089707 0.003775 -0.000134 0.269551 -0.046026 -0.050739 8 H -0.000601 -0.000032 0.000242 -0.038327 -0.000702 0.002160 9 C 0.269551 -0.050739 -0.046026 -0.089707 -0.000134 0.003775 10 H -0.038327 0.002160 -0.000702 -0.000601 0.000242 -0.000032 11 C -0.081020 0.001130 0.001475 0.000613 0.001358 -0.000035 12 H -0.001877 0.002309 0.000056 0.000052 0.000085 -0.000002 13 H 0.002588 0.000060 -0.000060 -0.000067 -0.000012 0.000001 14 C 0.000613 -0.000035 0.001358 -0.081020 0.001475 0.001130 15 H 0.000052 -0.000002 0.000085 -0.001877 0.000056 0.002309 16 H -0.000067 0.000001 -0.000012 0.002588 -0.000060 0.000060 7 8 9 10 11 12 1 C -0.089707 -0.000601 0.269551 -0.038327 -0.081020 -0.001877 2 H 0.003775 -0.000032 -0.050739 0.002160 0.001130 0.002309 3 H -0.000134 0.000242 -0.046026 -0.000702 0.001475 0.000056 4 C 0.269551 -0.038327 -0.089707 -0.000601 0.000613 0.000052 5 H -0.046026 -0.000702 -0.000134 0.000242 0.001358 0.000085 6 H -0.050739 0.002160 0.003775 -0.000032 -0.000035 -0.000002 7 C 5.292903 0.398313 0.000237 0.001726 0.000114 0.000000 8 H 0.398313 0.454066 0.001726 0.000276 0.000110 0.000000 9 C 0.000237 0.001726 5.292903 0.398313 0.541330 -0.054863 10 H 0.001726 0.000276 0.398313 0.454066 -0.041778 0.002280 11 C 0.000114 0.000110 0.541330 -0.041778 5.196539 0.399736 12 H 0.000000 0.000000 -0.054863 0.002280 0.399736 0.469893 13 H 0.000002 -0.000002 -0.051304 -0.001997 0.396482 -0.021696 14 C 0.541330 -0.041778 0.000114 0.000110 0.000000 0.000000 15 H -0.054863 0.002280 0.000000 0.000000 0.000000 0.000000 16 H -0.051304 -0.001997 0.000002 -0.000002 0.000000 0.000000 13 14 15 16 1 C 0.002588 0.000613 0.000052 -0.000067 2 H 0.000060 -0.000035 -0.000002 0.000001 3 H -0.000060 0.001358 0.000085 -0.000012 4 C -0.000067 -0.081020 -0.001877 0.002588 5 H -0.000012 0.001475 0.000056 -0.000060 6 H 0.000001 0.001130 0.002309 0.000060 7 C 0.000002 0.541330 -0.054863 -0.051304 8 H -0.000002 -0.041778 0.002280 -0.001997 9 C -0.051304 0.000114 0.000000 0.000002 10 H -0.001997 0.000110 0.000000 -0.000002 11 C 0.396482 0.000000 0.000000 0.000000 12 H -0.021696 0.000000 0.000000 0.000000 13 H 0.466162 0.000000 0.000000 0.000000 14 C 0.000000 5.196539 0.399736 0.396482 15 H 0.000000 0.399736 0.469893 -0.021696 16 H 0.000000 0.396482 -0.021696 0.466162 Mulliken atomic charges: 1 1 C -0.450261 2 H 0.217625 3 H 0.225733 4 C -0.450261 5 H 0.225733 6 H 0.217625 7 C -0.215178 8 H 0.224267 9 C -0.215178 10 H 0.224267 11 C -0.416055 12 H 0.204026 13 H 0.209843 14 C -0.416055 15 H 0.204026 16 H 0.209843 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006902 2 H 0.000000 3 H 0.000000 4 C -0.006902 5 H 0.000000 6 H 0.000000 7 C 0.009088 8 H 0.000000 9 C 0.009088 10 H 0.000000 11 C -0.002186 12 H 0.000000 13 H 0.000000 14 C -0.002186 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 815.8912 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1281 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.4181 YY= -38.9452 ZZ= -36.5658 XY= -2.2411 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4417 YY= 0.0311 ZZ= 2.4106 XY= -2.2411 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6796 XYY= 0.0000 XXY= 0.0000 XXZ= 1.3299 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5226 XYZ= -0.7023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.6611 YYYY= -857.4696 ZZZZ= -147.2967 XXXY= 8.5618 XXXZ= 0.0000 YYYX= -27.5414 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -178.7592 XXZZ= -42.6726 YYZZ= -156.4100 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8117 N-N= 2.164651145486D+02 E-N=-9.711170671081D+02 KE= 2.312813423944D+02 Symmetry A KE= 1.167038104636D+02 Symmetry B KE= 1.145775319307D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|14-Feb-2011|0||# opt hf/3-21g geom=connectivity||React_Gauche_Opt||0,1|C,-1.2938560911,2.5610168589 ,0.1000731068|H,-1.1329784457,3.0932909891,-0.8311581848|H,-2.32076829 03,2.210263471,0.1116975397|C,-0.3540701631,1.3222037875,0.1373003972| H,0.672814825,1.6732231601,0.1352140734|H,-0.5097205991,0.7388344578,- 0.7637224948|C,-0.5966819819,0.4525532008,1.347432553|H,-0.2964374455, 0.866181771,2.2939340106|C,-1.0580092662,3.4967942621,1.2612231396|H,- 1.3637109595,3.1365085957,2.2275776803|C,-0.5063087881,4.6875135677,1. 1573459168|H,-0.1937778193,5.0870716221,0.2098058001|H,-0.3466351545,5 .3148313668,2.0136391626|C,-1.1479705638,-0.7421923282,1.3069309513|H, -1.4551577749,-1.1939848253,0.3813640575|H,-1.312623312,-1.3208400173, 2.1959291163||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6915303|RMSD= 2.485e-009|RMSF=1.416e-005|Thermal=0.|Dipole=0.0001438,-0.0014054,-0.0 503961|PG=C02 [X(C6H10)]||@ IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE. Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 14 14:05:11 2011.