Entering Link 1 = C:\G03W\l1.exe PID= 2616. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 16-Mar-2011 ****************************************** %chk=react_gauche_yz908.chk %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # 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; ----------------------------------- Optimisation of Gauche Conformation ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.96103 1.46492 -0.17584 C 0.54833 1.1658 -0.11284 C -1.71596 0.49349 0.75044 C 0.80414 -0.28245 -0.56973 C -2.87192 0.88154 1.34183 C 1.97343 -0.60592 -1.17365 H -1.13877 2.47117 0.14161 H -1.30746 1.34145 -1.18065 H 0.89476 1.28926 0.89197 H 1.07286 1.84075 -0.75643 H 0.05868 -1.0333 -0.41035 H 2.15117 -1.61217 -1.49108 H 2.7189 0.14493 -1.33301 H -1.3278 -0.48785 0.9271 H -3.26006 1.86289 1.1652 H -3.39645 0.20659 1.98543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,8) 1.07 estimate D2E/DX2 ! ! R5 R(2,4) 1.54 estimate D2E/DX2 ! ! R6 R(2,9) 1.07 estimate D2E/DX2 ! ! R7 R(2,10) 1.07 estimate D2E/DX2 ! ! R8 R(3,5) 1.3552 estimate D2E/DX2 ! ! R9 R(3,14) 1.07 estimate D2E/DX2 ! ! R10 R(4,6) 1.3552 estimate D2E/DX2 ! ! R11 R(4,11) 1.07 estimate D2E/DX2 ! ! R12 R(5,15) 1.07 estimate D2E/DX2 ! ! R13 R(5,16) 1.07 estimate D2E/DX2 ! ! R14 R(6,12) 1.07 estimate D2E/DX2 ! ! R15 R(6,13) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,9) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,10) 109.4712 estimate D2E/DX2 ! ! A10 A(4,2,9) 109.4712 estimate D2E/DX2 ! ! A11 A(4,2,10) 109.4712 estimate D2E/DX2 ! ! A12 A(9,2,10) 109.4712 estimate D2E/DX2 ! ! A13 A(1,3,5) 120.0 estimate D2E/DX2 ! ! A14 A(1,3,14) 120.0 estimate D2E/DX2 ! ! A15 A(5,3,14) 120.0 estimate D2E/DX2 ! ! A16 A(2,4,6) 120.0 estimate D2E/DX2 ! ! A17 A(2,4,11) 120.0 estimate D2E/DX2 ! ! A18 A(6,4,11) 120.0 estimate D2E/DX2 ! ! A19 A(3,5,15) 120.0 estimate D2E/DX2 ! ! A20 A(3,5,16) 120.0 estimate D2E/DX2 ! ! A21 A(15,5,16) 120.0 estimate D2E/DX2 ! ! A22 A(4,6,12) 120.0 estimate D2E/DX2 ! ! A23 A(4,6,13) 120.0 estimate D2E/DX2 ! ! A24 A(12,6,13) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 60.0 estimate D2E/DX2 ! ! D2 D(3,1,2,9) -60.0 estimate D2E/DX2 ! ! D3 D(3,1,2,10) 180.0 estimate D2E/DX2 ! ! D4 D(7,1,2,4) 180.0 estimate D2E/DX2 ! ! D5 D(7,1,2,9) 60.0 estimate D2E/DX2 ! ! D6 D(7,1,2,10) -60.0 estimate D2E/DX2 ! ! D7 D(8,1,2,4) -60.0 estimate D2E/DX2 ! ! D8 D(8,1,2,9) 180.0 estimate D2E/DX2 ! ! D9 D(8,1,2,10) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,3,5) 150.0 estimate D2E/DX2 ! ! D11 D(2,1,3,14) -30.0 estimate D2E/DX2 ! ! D12 D(7,1,3,5) 30.0 estimate D2E/DX2 ! ! D13 D(7,1,3,14) -150.0 estimate D2E/DX2 ! ! D14 D(8,1,3,5) -90.0 estimate D2E/DX2 ! ! D15 D(8,1,3,14) 90.0 estimate D2E/DX2 ! ! D16 D(1,2,4,6) 150.0 estimate D2E/DX2 ! ! D17 D(1,2,4,11) -30.0 estimate D2E/DX2 ! ! D18 D(9,2,4,6) -90.0 estimate D2E/DX2 ! ! D19 D(9,2,4,11) 90.0 estimate D2E/DX2 ! ! D20 D(10,2,4,6) 30.0 estimate D2E/DX2 ! ! D21 D(10,2,4,11) -150.0 estimate D2E/DX2 ! ! D22 D(1,3,5,15) -0.0018 estimate D2E/DX2 ! ! D23 D(1,3,5,16) -179.9996 estimate D2E/DX2 ! ! D24 D(14,3,5,15) 179.9982 estimate D2E/DX2 ! ! D25 D(14,3,5,16) 0.0004 estimate D2E/DX2 ! ! D26 D(2,4,6,12) 179.9991 estimate D2E/DX2 ! ! D27 D(2,4,6,13) 0.0011 estimate D2E/DX2 ! ! D28 D(11,4,6,12) -0.0009 estimate D2E/DX2 ! ! D29 D(11,4,6,13) -179.9989 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.961027 1.464917 -0.175840 2 6 0 0.548330 1.165795 -0.112841 3 6 0 -1.715961 0.493489 0.750444 4 6 0 0.804144 -0.282449 -0.569729 5 6 0 -2.871920 0.881540 1.341833 6 6 0 1.973425 -0.605918 -1.173647 7 1 0 -1.138768 2.471165 0.141608 8 1 0 -1.307462 1.341455 -1.180649 9 1 0 0.894765 1.289258 0.891968 10 1 0 1.072862 1.840748 -0.756428 11 1 0 0.058678 -1.033302 -0.410354 12 1 0 2.151172 -1.612168 -1.491083 13 1 0 2.718899 0.144931 -1.333006 14 1 0 -1.327804 -0.487850 0.927098 15 1 0 -3.260062 1.862890 1.165201 16 1 0 -3.396449 0.206589 1.985425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 1.540000 2.514809 0.000000 4 C 2.514809 1.540000 2.948875 0.000000 5 C 2.509019 3.727598 1.355200 4.303765 0.000000 6 C 3.727598 2.509019 4.303765 1.355200 5.658405 7 H 1.070000 2.148263 2.148263 3.444314 2.640315 8 H 1.070000 2.148263 2.148263 2.732978 3.003658 9 H 2.148263 1.070000 2.732978 2.148263 3.815302 10 H 2.148263 1.070000 3.444314 2.148263 4.569911 11 H 2.708485 2.272510 2.613022 1.070000 3.914739 12 H 4.569913 3.490808 4.940947 2.105120 6.282950 13 H 4.077162 2.691159 4.912254 2.105120 6.241363 14 H 2.272510 2.708485 1.070000 2.613022 2.105120 15 H 2.691159 4.077154 2.105120 4.912254 1.070000 16 H 3.490808 4.569910 2.105120 4.940947 1.070000 6 7 8 9 10 6 C 0.000000 7 H 4.569911 0.000000 8 H 3.815302 1.747303 0.000000 9 H 3.003658 2.468846 3.024610 0.000000 10 H 2.640315 2.468846 2.468846 1.747303 0.000000 11 H 2.105120 3.744306 2.845902 2.790944 3.067328 12 H 1.070000 5.492085 4.558773 3.959263 3.691220 13 H 1.070000 4.739984 4.203150 3.096362 2.432628 14 H 3.914739 3.067328 2.790944 2.845902 3.744306 15 H 6.241363 2.432618 3.096378 4.203130 4.739977 16 H 6.282950 3.691217 3.959269 4.558765 5.492083 11 12 13 14 15 11 H 0.000000 12 H 2.425200 0.000000 13 H 3.052261 1.853294 0.000000 14 H 2.002156 4.383488 4.678064 0.000000 15 H 4.678070 6.957969 6.703760 3.052261 0.000000 16 H 4.383491 6.794858 6.957964 2.425200 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 0.680317 0.808373 0.360653 2 6 0 -0.680316 0.808373 -0.360651 3 6 0 1.473886 -0.449032 -0.040321 4 6 0 -1.473886 -0.449031 0.040324 5 6 0 2.828403 -0.415472 -0.067254 6 6 0 -2.828403 -0.415469 0.067257 7 1 0 1.231694 1.682024 0.082054 8 1 0 0.522938 0.808373 1.419016 9 1 0 -0.522937 0.808373 -1.419013 10 1 0 -1.231692 1.682025 -0.082052 11 1 0 -0.955803 -1.349180 0.297657 12 1 0 -3.379780 -1.289125 0.345843 13 1 0 -3.346487 0.484675 -0.190094 14 1 0 0.955802 -1.349181 -0.297654 15 1 0 3.346486 0.484686 0.190050 16 1 0 3.379779 -1.289122 -0.345859 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7514172 1.6088562 1.4629123 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 215.1012861941 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) = -231.677645841 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 5.447861 0.246962 0.271423 -0.089054 -0.082277 0.002651 2 C 0.246962 5.447863 -0.089054 0.271423 0.002651 -0.082277 3 C 0.271423 -0.089054 5.310822 -0.005609 0.541371 0.000171 4 C -0.089054 0.271423 -0.005609 5.310822 0.000171 0.541371 5 C -0.082277 0.002651 0.541371 0.000171 5.206050 -0.000001 6 C 0.002651 -0.082277 0.000171 0.541371 -0.000001 5.206050 7 H 0.394713 -0.039094 -0.045520 0.003850 -0.000418 -0.000049 8 H 0.382174 -0.046048 -0.047962 -0.000425 -0.001212 0.000196 9 H -0.046047 0.382174 -0.000425 -0.047962 0.000196 -0.001212 10 H -0.039094 0.394714 0.003850 -0.045519 -0.000049 -0.000418 11 H -0.003955 -0.031168 0.000052 0.397435 0.000108 -0.038142 12 H -0.000076 0.002596 0.000002 -0.051928 0.000000 0.394706 13 H 0.000017 -0.001381 -0.000003 -0.054292 0.000000 0.400285 14 H -0.031168 -0.003955 0.397435 0.000052 -0.038142 0.000108 15 H -0.001381 0.000017 -0.054292 -0.000003 0.400285 0.000000 16 H 0.002596 -0.000076 -0.051928 0.000002 0.394706 0.000000 7 8 9 10 11 12 1 C 0.394713 0.382174 -0.046047 -0.039094 -0.003955 -0.000076 2 C -0.039094 -0.046048 0.382174 0.394714 -0.031168 0.002596 3 C -0.045520 -0.047962 -0.000425 0.003850 0.000052 0.000002 4 C 0.003850 -0.000425 -0.047962 -0.045519 0.397435 -0.051928 5 C -0.000418 -0.001212 0.000196 -0.000049 0.000108 0.000000 6 C -0.000049 0.000196 -0.001212 -0.000418 -0.038142 0.394706 7 H 0.480654 -0.021360 -0.001184 -0.001680 0.000028 0.000000 8 H -0.021360 0.494433 0.003395 -0.001184 0.000596 -0.000003 9 H -0.001184 0.003395 0.494434 -0.021360 0.001158 -0.000061 10 H -0.001680 -0.001184 -0.021360 0.480653 0.001492 0.000067 11 H 0.000028 0.000596 0.001158 0.001492 0.441025 -0.001078 12 H 0.000000 -0.000003 -0.000061 0.000067 -0.001078 0.464413 13 H 0.000000 0.000008 0.000271 0.001521 0.001924 -0.018839 14 H 0.001492 0.001158 0.000596 0.000028 0.002286 -0.000003 15 H 0.001521 0.000271 0.000008 0.000000 0.000000 0.000000 16 H 0.000067 -0.000061 -0.000003 0.000000 -0.000003 0.000000 13 14 15 16 1 C 0.000017 -0.031168 -0.001381 0.002596 2 C -0.001381 -0.003955 0.000017 -0.000076 3 C -0.000003 0.397435 -0.054292 -0.051928 4 C -0.054292 0.000052 -0.000003 0.000002 5 C 0.000000 -0.038142 0.400285 0.394706 6 C 0.400285 0.000108 0.000000 0.000000 7 H 0.000000 0.001492 0.001521 0.000067 8 H 0.000008 0.001158 0.000271 -0.000061 9 H 0.000271 0.000596 0.000008 -0.000003 10 H 0.001521 0.000028 0.000000 0.000000 11 H 0.001924 0.002286 0.000000 -0.000003 12 H -0.018839 -0.000003 0.000000 0.000000 13 H 0.462818 0.000000 0.000000 0.000000 14 H 0.000000 0.441025 0.001924 -0.001078 15 H 0.000000 0.001924 0.462818 -0.018839 16 H 0.000000 -0.001078 -0.018839 0.464413 Mulliken atomic charges: 1 1 C -0.455346 2 C -0.455347 3 C -0.230333 4 C -0.230333 5 C -0.423438 6 C -0.423438 7 H 0.226979 8 H 0.236024 9 H 0.236023 10 H 0.226979 11 H 0.228242 12 H 0.210204 13 H 0.207670 14 H 0.228242 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 C 0.007656 3 C -0.002091 4 C -0.002091 5 C -0.005565 6 C -0.005565 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 841.1664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2567 Z= -0.0001 Tot= 0.2567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5672 YY= -36.5016 ZZ= -42.0442 XY= 0.0001 XZ= -0.0998 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4705 YY= 2.5360 ZZ= -3.0065 XY= 0.0001 XZ= -0.0998 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.0135 ZZZ= -0.0001 XYY= 0.0000 XXY= 1.4028 XXZ= -0.0007 XZZ= 0.0000 YZZ= 1.8339 YYZ= -0.0001 XYZ= 3.8854 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -886.6958 YYYY= -156.0354 ZZZZ= -69.1754 XXXY= 0.0008 XXXZ= -3.0505 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 2.2159 ZZZY= 0.0000 XXYY= -167.2945 XXZZ= -188.5618 YYZZ= -40.6789 XXYZ= 0.0000 YYXZ= -5.0572 ZZXY= -0.0001 N-N= 2.151012861941D+02 E-N=-9.682573675712D+02 KE= 2.311354236923D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006026443 -0.022380113 0.018481796 2 6 -0.015468441 -0.023394178 -0.009601772 3 6 -0.047685030 0.037057345 0.014729695 4 6 0.056989785 0.008053050 -0.023481681 5 6 0.045743123 -0.022362374 -0.019527645 6 6 -0.049231054 0.005440845 0.022815222 7 1 -0.004924075 0.008537470 0.001470910 8 1 -0.002719963 -0.000310379 -0.010600227 9 1 0.003172506 0.002504321 0.010174688 10 1 0.007687817 0.004860962 -0.004070096 11 1 -0.000169658 0.000637126 0.000165357 12 1 0.005249234 -0.000652985 -0.002227155 13 1 0.004215056 -0.001755258 -0.002738692 14 1 0.000386918 0.000418032 -0.000370805 15 1 -0.004351830 0.001097891 0.002863941 16 1 -0.004920829 0.002248244 0.001916464 ------------------------------------------------------------------- Cartesian Forces: Max 0.056989785 RMS 0.018254655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042989251 RMS 0.009867333 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=-2.10546409D-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)= 0.11700893 RMS(Int)= 0.00267610 Iteration 2 RMS(Cart)= 0.00493791 RMS(Int)= 0.00041373 Iteration 3 RMS(Cart)= 0.00000565 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 2.91018 0.01267 0.00000 0.03164 0.03164 2.94181 R2 2.91018 -0.00657 0.00000 -0.01641 -0.01641 2.89377 R3 2.02201 0.00928 0.00000 0.01805 0.01805 2.04006 R4 2.02201 0.01087 0.00000 0.02114 0.02114 2.04314 R5 2.91018 -0.00657 0.00000 -0.01641 -0.01641 2.89377 R6 2.02201 0.01087 0.00000 0.02114 0.02114 2.04314 R7 2.02201 0.00928 0.00000 0.01805 0.01805 2.04006 R8 2.56096 -0.04299 0.00000 -0.05868 -0.05868 2.50228 R9 2.02201 -0.00030 0.00000 -0.00059 -0.00059 2.02142 R10 2.56096 -0.04299 0.00000 -0.05868 -0.05868 2.50228 R11 2.02201 -0.00030 0.00000 -0.00059 -0.00059 2.02142 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 0.00215 0.00000 0.00417 0.00417 2.02618 R15 2.02201 0.00211 0.00000 0.00411 0.00411 2.02612 A1 1.91063 0.02235 0.00000 0.07799 0.07760 1.98823 A2 1.91063 -0.00345 0.00000 -0.00932 -0.00854 1.90209 A3 1.91063 -0.00695 0.00000 -0.01289 -0.01422 1.89641 A4 1.91063 -0.01074 0.00000 -0.04804 -0.04792 1.86271 A5 1.91063 -0.00314 0.00000 0.00940 0.00845 1.91908 A6 1.91063 0.00192 0.00000 -0.01715 -0.01753 1.89311 A7 1.91063 0.02235 0.00000 0.07799 0.07760 1.98823 A8 1.91063 -0.00695 0.00000 -0.01289 -0.01422 1.89641 A9 1.91063 -0.00345 0.00000 -0.00932 -0.00854 1.90209 A10 1.91063 -0.00314 0.00000 0.00940 0.00845 1.91908 A11 1.91063 -0.01074 0.00000 -0.04804 -0.04792 1.86271 A12 1.91063 0.00192 0.00000 -0.01715 -0.01753 1.89311 A13 2.09440 0.01310 0.00000 0.04156 0.04156 2.13596 A14 2.09440 -0.00716 0.00000 -0.02337 -0.02337 2.07102 A15 2.09440 -0.00594 0.00000 -0.01820 -0.01820 2.07619 A16 2.09440 0.01310 0.00000 0.04156 0.04156 2.13596 A17 2.09440 -0.00716 0.00000 -0.02337 -0.02337 2.07102 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 0.00388 0.00000 0.01640 0.01640 2.11079 A23 2.09440 0.00299 0.00000 0.01261 0.01261 2.10700 A24 2.09440 -0.00687 0.00000 -0.02901 -0.02901 2.06538 D1 1.04720 0.00680 0.00000 0.11152 0.11144 1.15864 D2 -1.04720 0.00121 0.00000 0.06014 0.06009 -0.98710 D3 3.14159 0.00523 0.00000 0.09474 0.09475 -3.04684 D4 3.14159 0.00523 0.00000 0.09475 0.09475 -3.04684 D5 1.04720 -0.00037 0.00000 0.04336 0.04341 1.09060 D6 -1.04720 0.00365 0.00000 0.07797 0.07807 -0.96913 D7 -1.04720 0.00121 0.00000 0.06014 0.06009 -0.98710 D8 3.14159 -0.00438 0.00000 0.00876 0.00875 -3.13285 D9 1.04720 -0.00037 0.00000 0.04336 0.04341 1.09060 D10 2.61799 -0.00061 0.00000 -0.02491 -0.02576 2.59224 D11 -0.52360 -0.00036 0.00000 -0.01921 -0.02007 -0.54366 D12 0.52360 -0.00349 0.00000 -0.03184 -0.03133 0.49227 D13 -2.61799 -0.00324 0.00000 -0.02614 -0.02564 -2.64363 D14 -1.57080 0.00265 0.00000 0.01282 0.01317 -1.55763 D15 1.57080 0.00289 0.00000 0.01852 0.01886 1.58966 D16 2.61799 -0.00061 0.00000 -0.02491 -0.02576 2.59224 D17 -0.52360 -0.00036 0.00000 -0.01921 -0.02006 -0.54366 D18 -1.57080 0.00265 0.00000 0.01282 0.01317 -1.55763 D19 1.57080 0.00289 0.00000 0.01852 0.01886 1.58966 D20 0.52360 -0.00349 0.00000 -0.03184 -0.03133 0.49227 D21 -2.61799 -0.00324 0.00000 -0.02614 -0.02563 -2.64363 D22 -0.00003 -0.00020 0.00000 -0.00238 -0.00238 -0.00241 D23 -3.14159 -0.00011 0.00000 -0.00086 -0.00085 3.14075 D24 3.14156 -0.00045 0.00000 -0.00808 -0.00808 3.13348 D25 0.00001 -0.00036 0.00000 -0.00656 -0.00656 -0.00655 D26 3.14158 -0.00011 0.00000 -0.00083 -0.00083 3.14075 D27 0.00002 -0.00021 0.00000 -0.00242 -0.00242 -0.00240 D28 -0.00002 -0.00035 0.00000 -0.00653 -0.00654 -0.00655 D29 -3.14157 -0.00045 0.00000 -0.00812 -0.00813 3.13348 Item Value Threshold Converged? Maximum Force 0.042989 0.000450 NO RMS Force 0.009867 0.000300 NO Maximum Displacement 0.303695 0.001800 NO RMS Displacement 0.113994 0.001200 NO Predicted change in Energy=-1.090262D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.986201 1.386007 -0.150365 2 6 0 0.539499 1.079834 -0.106326 3 6 0 -1.819867 0.525489 0.803282 4 6 0 0.908174 -0.313865 -0.622673 5 6 0 -2.930081 0.969544 1.372151 6 6 0 2.058371 -0.564085 -1.229146 7 1 0 -1.146548 2.413879 0.138077 8 1 0 -1.335780 1.256579 -1.165257 9 1 0 0.887300 1.200641 0.910238 10 1 0 1.058416 1.790262 -0.731985 11 1 0 0.207341 -1.111360 -0.492045 12 1 0 2.293128 -1.549327 -1.581026 13 1 0 2.778195 0.215753 -1.381665 14 1 0 -1.488512 -0.468197 1.020127 15 1 0 -3.284047 1.963314 1.180613 16 1 0 -3.496566 0.346622 2.036000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556741 0.000000 3 C 1.531317 2.588686 0.000000 4 C 2.588686 1.531318 3.190623 0.000000 5 C 2.504030 3.773069 1.324149 4.512058 0.000000 6 C 3.773068 2.504030 4.512058 1.324149 5.831245 7 H 1.079552 2.163831 2.112315 3.498744 2.605769 8 H 1.081185 2.160844 2.154990 2.792136 3.010420 9 H 2.160844 1.081185 2.792136 2.154990 3.852164 10 H 2.163831 1.079552 3.498744 2.112315 4.583566 11 H 2.788929 2.249542 2.909763 1.069687 4.201048 12 H 4.627848 3.487470 5.187149 2.088757 6.507525 13 H 4.129924 2.717514 5.100206 2.086514 6.382485 14 H 2.249542 2.788930 1.069687 2.909763 2.066190 15 H 2.717514 4.129922 2.086514 5.100206 1.072174 16 H 3.487470 4.627848 2.088757 5.187150 1.072209 6 7 8 9 10 6 C 0.000000 7 H 4.583566 0.000000 8 H 3.852163 1.753234 0.000000 9 H 3.010421 2.490927 3.041857 0.000000 10 H 2.605769 2.451075 2.490927 1.753234 0.000000 11 H 2.066190 3.828496 2.905438 2.788206 3.033367 12 H 1.072209 5.522109 4.605968 3.968007 3.660361 13 H 1.072174 4.748155 4.249110 3.130225 2.420496 14 H 4.201048 3.033367 2.788205 2.905440 3.828496 15 H 6.382485 2.420495 3.130228 4.249107 4.748154 16 H 6.507525 3.660362 3.968005 4.605971 5.522110 11 12 13 14 15 11 H 0.000000 12 H 2.393367 0.000000 13 H 3.026871 1.841343 0.000000 14 H 2.361407 4.715469 4.943803 0.000000 15 H 4.943803 7.146340 6.809553 3.026870 0.000000 16 H 4.715469 7.085059 7.146340 2.393367 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 6 0 -0.690991 0.726588 -0.358318 3 6 0 1.594901 -0.444836 -0.036202 4 6 0 -1.594901 -0.444836 0.036200 5 6 0 2.914933 -0.344108 -0.063415 6 6 0 -2.914933 -0.344108 0.063416 7 1 0 1.221628 1.629912 0.097816 8 1 0 0.526469 0.722107 1.426904 9 1 0 -0.526469 0.722110 -1.426903 10 1 0 -1.221628 1.629912 -0.097814 11 1 0 -1.140897 -1.375640 0.303997 12 1 0 -3.525926 -1.179805 0.342574 13 1 0 -3.399338 0.577562 -0.192383 14 1 0 1.140897 -1.375640 -0.303998 15 1 0 3.399337 0.577564 0.192376 16 1 0 3.525927 -1.179806 -0.342572 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0953566 1.4916583 1.3848798 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 213.4388332968 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) = -231.685920644 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 0.003209273 -0.009985064 0.007178846 2 6 -0.007301742 -0.009855520 -0.003329648 3 6 -0.006210139 0.012135187 -0.000002525 4 6 0.010355572 0.007962820 -0.003896797 5 6 0.012453917 -0.006730395 -0.004738661 6 6 -0.013691763 0.000727141 0.005904079 7 1 0.000913461 0.004339908 -0.003144171 8 1 -0.001405507 -0.000710224 -0.002742298 9 1 0.001226690 -0.000156566 0.002910434 10 1 0.001049012 0.005173816 0.001298578 11 1 -0.004022191 -0.001363487 0.002776229 12 1 0.002950370 0.000456594 -0.000829851 13 1 0.003145247 -0.001115207 -0.002088984 14 1 0.002978787 -0.003694470 -0.001795152 15 1 -0.003168921 0.001001774 0.002110511 16 1 -0.002482066 0.001813694 0.000389409 ------------------------------------------------------------------- Cartesian Forces: Max 0.013691763 RMS 0.005246498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007978482 RMS 0.003074007 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=-4.09328754D-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)= 0.06406225 RMS(Int)= 0.00188894 Iteration 2 RMS(Cart)= 0.00223629 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 2.94181 -0.00645 0.00330 -0.02241 -0.01911 2.92270 R2 2.89377 -0.00700 -0.00171 -0.02690 -0.02861 2.86516 R3 2.04006 0.00316 0.00188 0.00994 0.01182 2.05188 R4 2.04314 0.00311 0.00220 0.00997 0.01217 2.05532 R5 2.89377 -0.00700 -0.00171 -0.02690 -0.02861 2.86516 R6 2.04314 0.00311 0.00220 0.00997 0.01217 2.05532 R7 2.04006 0.00316 0.00188 0.00994 0.01182 2.05188 R8 2.50228 -0.00798 -0.00612 -0.01873 -0.02485 2.47743 R9 2.02142 0.00399 -0.00006 0.01139 0.01133 2.03275 R10 2.50228 -0.00798 -0.00612 -0.01873 -0.02485 2.47743 R11 2.02142 0.00399 -0.00006 0.01139 0.01133 2.03275 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 2.02618 0.00050 0.00044 0.00164 0.00207 2.02825 R15 2.02612 0.00160 0.00043 0.00478 0.00521 2.03132 A1 1.98823 -0.00473 0.00809 -0.01714 -0.00910 1.97913 A2 1.90209 -0.00057 -0.00089 -0.00464 -0.00547 1.89662 A3 1.89641 0.00207 -0.00148 0.00214 0.00046 1.89687 A4 1.86271 0.00421 -0.00500 0.03781 0.03285 1.89556 A5 1.91908 0.00049 0.00088 -0.00503 -0.00428 1.91480 A6 1.89311 -0.00141 -0.00183 -0.01300 -0.01489 1.87821 A7 1.98823 -0.00473 0.00809 -0.01714 -0.00910 1.97913 A8 1.89641 0.00207 -0.00148 0.00214 0.00046 1.89687 A9 1.90209 -0.00057 -0.00089 -0.00464 -0.00547 1.89662 A10 1.91908 0.00049 0.00088 -0.00503 -0.00428 1.91480 A11 1.86271 0.00421 -0.00500 0.03781 0.03285 1.89556 A12 1.89311 -0.00141 -0.00183 -0.01300 -0.01489 1.87821 A13 2.13596 0.00545 0.00433 0.02831 0.03260 2.16855 A14 2.07102 -0.00569 -0.00244 -0.03373 -0.03621 2.03481 A15 2.07619 0.00025 -0.00190 0.00551 0.00357 2.07976 A16 2.13596 0.00545 0.00433 0.02831 0.03260 2.16855 A17 2.07102 -0.00569 -0.00244 -0.03373 -0.03621 2.03481 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 2.11079 0.00167 0.00171 0.01182 0.01353 2.12433 A23 2.10700 0.00280 0.00132 0.01901 0.02033 2.12733 A24 2.06538 -0.00447 -0.00303 -0.03083 -0.03386 2.03153 D1 1.15864 -0.00168 0.01162 0.02734 0.03898 1.19762 D2 -0.98710 -0.00060 0.00627 0.04407 0.05035 -0.93675 D3 -3.04684 0.00024 0.00988 0.06106 0.07093 -2.97591 D4 -3.04684 0.00024 0.00988 0.06106 0.07093 -2.97591 D5 1.09060 0.00132 0.00453 0.07778 0.08230 1.17291 D6 -0.96913 0.00216 0.00814 0.09477 0.10289 -0.86624 D7 -0.98710 -0.00060 0.00627 0.04407 0.05035 -0.93675 D8 -3.13285 0.00049 0.00091 0.06080 0.06172 -3.07113 D9 1.09060 0.00132 0.00453 0.07778 0.08230 1.17291 D10 2.59224 -0.00059 -0.00269 -0.08557 -0.08843 2.50381 D11 -0.54366 -0.00088 -0.00209 -0.10405 -0.10616 -0.64983 D12 0.49227 0.00008 -0.00327 -0.09542 -0.09872 0.39355 D13 -2.64363 -0.00021 -0.00267 -0.11391 -0.11646 -2.76009 D14 -1.55763 -0.00087 0.00137 -0.09871 -0.09736 -1.65499 D15 1.58966 -0.00117 0.00197 -0.11720 -0.11510 1.47456 D16 2.59224 -0.00059 -0.00269 -0.08557 -0.08843 2.50381 D17 -0.54366 -0.00088 -0.00209 -0.10405 -0.10617 -0.64983 D18 -1.55763 -0.00087 0.00137 -0.09871 -0.09736 -1.65499 D19 1.58966 -0.00117 0.00197 -0.11720 -0.11510 1.47456 D20 0.49227 0.00008 -0.00327 -0.09542 -0.09872 0.39355 D21 -2.64363 -0.00021 -0.00267 -0.11391 -0.11646 -2.76009 D22 -0.00241 -0.00038 -0.00025 -0.01814 -0.01850 -0.02091 D23 3.14075 -0.00049 -0.00009 -0.02177 -0.02197 3.11878 D24 3.13348 -0.00011 -0.00084 0.00027 -0.00046 3.13301 D25 -0.00655 -0.00022 -0.00068 -0.00335 -0.00392 -0.01048 D26 3.14075 -0.00049 -0.00009 -0.02177 -0.02196 3.11879 D27 -0.00240 -0.00039 -0.00025 -0.01817 -0.01853 -0.02093 D28 -0.00655 -0.00022 -0.00068 -0.00335 -0.00392 -0.01047 D29 3.13348 -0.00011 -0.00085 0.00025 -0.00048 3.13300 Item Value Threshold Converged? Maximum Force 0.007978 0.000450 NO RMS Force 0.003074 0.000300 NO Maximum Displacement 0.197819 0.001800 NO RMS Displacement 0.064338 0.001200 NO Predicted change in Energy=-2.307188D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982276 1.372669 -0.178948 2 6 0 0.532909 1.080241 -0.075232 3 6 0 -1.823140 0.534438 0.763982 4 6 0 0.917519 -0.293378 -0.589082 5 6 0 -2.896165 0.968636 1.379455 6 6 0 2.026240 -0.554530 -1.238124 7 1 0 -1.150079 2.421443 0.046635 8 1 0 -1.300698 1.201632 -1.204758 9 1 0 0.836924 1.181436 0.964127 10 1 0 1.071335 1.828199 -0.649366 11 1 0 0.227000 -1.093296 -0.388062 12 1 0 2.267548 -1.547629 -1.566009 13 1 0 2.743038 0.212456 -1.469222 14 1 0 -1.507427 -0.482654 0.915446 15 1 0 -3.246441 1.978522 1.265844 16 1 0 -3.473466 0.332905 2.023314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546628 0.000000 3 C 1.516179 2.559912 0.000000 4 C 2.559911 1.516179 3.166587 0.000000 5 C 2.500966 3.726542 1.310998 4.473478 0.000000 6 C 3.726542 2.500966 4.473478 1.310998 5.779430 7 H 1.085806 2.155487 2.128000 3.471218 2.633605 8 H 1.087627 2.157007 2.143368 2.744923 3.045974 9 H 2.157007 1.087627 2.744923 2.143369 3.762145 10 H 2.155487 1.085806 3.471218 2.128000 4.538284 11 H 2.754461 2.217139 2.860034 1.075683 4.138820 12 H 4.584041 3.483833 5.147581 2.085691 6.455329 13 H 4.109606 2.753348 5.093216 2.088787 6.362969 14 H 2.217139 2.754462 1.075683 2.860034 2.061586 15 H 2.753348 4.109609 2.088787 5.093216 1.074929 16 H 3.483832 4.584042 2.085691 5.147581 1.073305 6 7 8 9 10 6 C 0.000000 7 H 4.538284 0.000000 8 H 3.762144 1.754027 0.000000 9 H 3.045974 2.515470 3.045307 0.000000 10 H 2.633605 2.402298 2.515470 1.754027 0.000000 11 H 2.061586 3.799829 2.875334 2.715663 3.052264 12 H 1.073305 5.480358 4.518995 3.986987 3.696941 13 H 1.074929 4.725865 4.171356 3.239348 2.465234 14 H 4.138820 3.052264 2.715662 2.875335 3.799829 15 H 6.362969 2.465235 3.239344 4.171361 4.725867 16 H 6.455329 3.696942 3.986985 4.518998 5.480359 11 12 13 14 15 11 H 0.000000 12 H 2.399545 0.000000 13 H 3.033865 1.825748 0.000000 14 H 2.253942 4.641361 4.923035 0.000000 15 H 4.923034 7.131424 6.817143 3.033865 0.000000 16 H 4.641361 7.027011 7.131425 2.399545 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 -0.383823 2 6 0 0.671338 0.717027 0.383824 3 6 0 -1.583293 -0.432381 -0.001728 4 6 0 1.583293 -0.432381 0.001729 5 6 0 -2.888576 -0.342456 0.081126 6 6 0 2.888576 -0.342457 -0.081126 7 1 0 -1.187354 1.650716 -0.181521 8 1 0 -0.462729 0.680732 -1.450639 9 1 0 0.462729 0.680733 1.450640 10 1 0 1.187354 1.650716 0.181521 11 1 0 1.109095 -1.376607 -0.199931 12 1 0 3.497427 -1.188892 -0.335746 13 1 0 3.406998 0.580913 0.103535 14 1 0 -1.109095 -1.376607 0.199933 15 1 0 -3.406999 0.580911 -0.103545 16 1 0 -3.497428 -1.188892 0.335742 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1074704 1.5159729 1.4099058 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 214.6307861410 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) = -231.688318900 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 -0.001043077 0.000403684 0.000201837 2 6 0.001100010 -0.000127211 -0.000255602 3 6 0.006348762 -0.001796553 -0.004125431 4 6 -0.006228882 0.002376689 0.004013318 5 6 -0.005165952 0.002350767 0.003930732 6 6 0.005364811 -0.001382810 -0.004119847 7 1 -0.000551011 -0.000587809 -0.001601829 8 1 0.000318446 -0.000427755 0.000748998 9 1 -0.000512193 -0.000511729 -0.000566810 10 1 0.000401787 -0.000135580 0.001742169 11 1 0.000368296 0.000026529 0.000989098 12 1 0.000228483 0.000119871 -0.000476889 13 1 0.000233433 -0.000323590 -0.000091593 14 1 -0.000402339 -0.000191958 -0.000956853 15 1 -0.000331440 -0.000153285 0.000184704 16 1 -0.000129135 0.000360740 0.000383999 ------------------------------------------------------------------- Cartesian Forces: Max 0.006348762 RMS 0.002190389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007564814 RMS 0.001391035 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 0.13355 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=-1.80779165D-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)= 0.11022575 RMS(Int)= 0.00381586 Iteration 2 RMS(Cart)= 0.00608383 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 2.92270 0.00101 -0.00429 0.00258 -0.00170 2.92100 R2 2.86516 -0.00085 -0.00642 -0.00299 -0.00941 2.85575 R3 2.05188 -0.00082 0.00265 -0.00287 -0.00022 2.05166 R4 2.05532 -0.00073 0.00273 -0.00273 0.00000 2.05532 R5 2.86516 -0.00085 -0.00642 -0.00299 -0.00941 2.85575 R6 2.05532 -0.00073 0.00273 -0.00273 0.00000 2.05532 R7 2.05188 -0.00082 0.00265 -0.00287 -0.00022 2.05166 R8 2.47743 0.00756 -0.00558 0.01705 0.01148 2.48890 R9 2.03275 -0.00007 0.00254 -0.00006 0.00248 2.03523 R10 2.47743 0.00756 -0.00558 0.01705 0.01148 2.48890 R11 2.03275 -0.00007 0.00254 -0.00006 0.00248 2.03523 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 2.02825 0.00009 0.00046 0.00013 0.00059 2.02885 R15 2.03132 -0.00006 0.00117 -0.00025 0.00092 2.03224 A1 1.97913 -0.00098 -0.00204 -0.00628 -0.00832 1.97081 A2 1.89662 0.00041 -0.00123 0.00354 0.00232 1.89895 A3 1.89687 0.00044 0.00010 0.00314 0.00322 1.90010 A4 1.89556 0.00043 0.00737 0.00487 0.01226 1.90782 A5 1.91480 0.00018 -0.00096 0.00010 -0.00087 1.91393 A6 1.87821 -0.00045 -0.00334 -0.00541 -0.00876 1.86946 A7 1.97913 -0.00098 -0.00204 -0.00628 -0.00832 1.97081 A8 1.89687 0.00044 0.00010 0.00314 0.00322 1.90010 A9 1.89662 0.00041 -0.00123 0.00354 0.00232 1.89895 A10 1.91480 0.00018 -0.00096 0.00010 -0.00087 1.91393 A11 1.89556 0.00043 0.00737 0.00487 0.01226 1.90782 A12 1.87821 -0.00045 -0.00334 -0.00541 -0.00876 1.86946 A13 2.16855 0.00064 0.00731 0.00219 0.00948 2.17803 A14 2.03481 -0.00058 -0.00813 -0.00290 -0.01105 2.02376 A15 2.07976 -0.00005 0.00080 0.00086 0.00164 2.08140 A16 2.16855 0.00064 0.00731 0.00219 0.00948 2.17803 A17 2.03481 -0.00058 -0.00813 -0.00290 -0.01105 2.02376 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 2.12433 0.00030 0.00304 0.00171 0.00474 2.12906 A23 2.12733 0.00025 0.00456 0.00151 0.00606 2.13339 A24 2.03153 -0.00055 -0.00760 -0.00320 -0.01081 2.02072 D1 1.19762 0.00007 0.00875 0.08497 0.09372 1.29134 D2 -0.93675 0.00018 0.01130 0.08679 0.09809 -0.83866 D3 -2.97591 0.00026 0.01592 0.08955 0.10547 -2.87044 D4 -2.97591 0.00025 0.01592 0.08955 0.10547 -2.87044 D5 1.17291 0.00037 0.01847 0.09137 0.10984 1.28275 D6 -0.86624 0.00044 0.02309 0.09414 0.11722 -0.74903 D7 -0.93675 0.00018 0.01130 0.08679 0.09809 -0.83866 D8 -3.07113 0.00030 0.01385 0.08861 0.10246 -2.96866 D9 1.17291 0.00037 0.01847 0.09137 0.10984 1.28275 D10 2.50381 -0.00067 -0.01984 -0.16013 -0.17999 2.32382 D11 -0.64983 -0.00050 -0.02382 -0.14581 -0.16964 -0.81947 D12 0.39355 -0.00085 -0.02215 -0.16397 -0.18612 0.20743 D13 -2.76009 -0.00068 -0.02613 -0.14965 -0.17577 -2.93586 D14 -1.65499 -0.00066 -0.02185 -0.16033 -0.18217 -1.83716 D15 1.47456 -0.00048 -0.02583 -0.14601 -0.17182 1.30273 D16 2.50381 -0.00067 -0.01984 -0.16013 -0.17999 2.32382 D17 -0.64983 -0.00050 -0.02382 -0.14581 -0.16964 -0.81947 D18 -1.65499 -0.00066 -0.02185 -0.16033 -0.18217 -1.83716 D19 1.47456 -0.00048 -0.02583 -0.14601 -0.17182 1.30273 D20 0.39355 -0.00085 -0.02215 -0.16397 -0.18612 0.20743 D21 -2.76009 -0.00068 -0.02613 -0.14965 -0.17577 -2.93586 D22 -0.02091 0.00016 -0.00415 0.01006 0.00590 -0.01501 D23 3.11878 0.00037 -0.00493 0.01814 0.01321 3.13199 D24 3.13301 -0.00001 -0.00010 -0.00458 -0.00468 3.12833 D25 -0.01048 0.00020 -0.00088 0.00350 0.00263 -0.00785 D26 3.11879 0.00037 -0.00493 0.01813 0.01320 3.13198 D27 -0.02093 0.00016 -0.00416 0.01008 0.00592 -0.01501 D28 -0.01047 0.00020 -0.00088 0.00349 0.00262 -0.00785 D29 3.13300 -0.00001 -0.00011 -0.00456 -0.00466 3.12834 Item Value Threshold Converged? Maximum Force 0.007565 0.000450 NO RMS Force 0.001391 0.000300 NO Maximum Displacement 0.267468 0.001800 NO RMS Displacement 0.110263 0.001200 NO Predicted change in Energy=-1.358606D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987284 1.317153 -0.225215 2 6 0 0.519745 1.047673 -0.011881 3 6 0 -1.865670 0.525462 0.715735 4 6 0 0.956843 -0.299936 -0.537826 5 6 0 -2.872610 1.024475 1.402566 6 6 0 2.024154 -0.506284 -1.281429 7 1 0 -1.176287 2.377208 -0.086341 8 1 0 -1.245041 1.078277 -1.254502 9 1 0 0.742222 1.115517 1.050585 10 1 0 1.088433 1.828285 -0.507828 11 1 0 0.333108 -1.135736 -0.268917 12 1 0 2.297813 -1.486292 -1.623997 13 1 0 2.673302 0.294476 -1.587877 14 1 0 -1.630214 -0.521064 0.811981 15 1 0 -3.142075 2.064353 1.351950 16 1 0 -3.473617 0.417525 2.052995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545726 0.000000 3 C 1.511200 2.548006 0.000000 4 C 2.548006 1.511200 3.196761 0.000000 5 C 2.507944 3.675495 1.317072 4.492649 0.000000 6 C 3.675496 2.507944 4.492649 1.317072 5.790108 7 H 1.085691 2.156323 2.132496 3.452707 2.631395 8 H 1.087627 2.158591 2.138369 2.694697 3.116389 9 H 2.158591 1.087627 2.694697 2.138369 3.633069 10 H 2.156323 1.085691 3.452707 2.132497 4.470523 11 H 2.786038 2.206394 2.926387 1.076995 4.211531 12 H 4.539577 3.490189 5.182286 2.094136 6.495945 13 H 4.037649 2.772883 5.095317 2.098134 6.342932 14 H 2.206394 2.786038 1.076995 2.926387 2.069064 15 H 2.772883 4.037647 2.098134 5.095316 1.075416 16 H 3.490190 4.539575 2.094136 5.182285 1.073619 6 7 8 9 10 6 C 0.000000 7 H 4.470524 0.000000 8 H 3.633070 1.748300 0.000000 9 H 3.116389 2.562253 3.043687 0.000000 10 H 2.631396 2.368106 2.562253 1.748300 0.000000 11 H 2.069064 3.827843 2.892021 2.641326 3.068064 12 H 1.073619 5.418523 4.389232 4.042606 3.700655 13 H 1.075416 4.627280 4.009851 3.371152 2.455786 14 H 4.211531 3.068063 2.641326 2.892021 3.827843 15 H 6.342932 2.455786 3.371154 4.009847 4.627278 16 H 6.495944 3.700654 4.042608 4.389228 5.418521 11 12 13 14 15 11 H 0.000000 12 H 2.412301 0.000000 13 H 3.043299 1.820282 0.000000 14 H 2.323961 4.721764 4.994465 0.000000 15 H 4.994465 7.145329 6.752308 3.043299 0.000000 16 H 4.721763 7.103111 7.145328 2.412301 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 0.433417 2 6 0 -0.639896 0.671201 -0.433416 3 6 0 1.596847 -0.440507 0.069994 4 6 0 -1.596847 -0.440506 -0.069992 5 6 0 2.893074 -0.288420 -0.107047 6 6 0 -2.893074 -0.288420 0.107046 7 1 0 1.140453 1.627720 0.318354 8 1 0 0.356097 0.582323 1.479596 9 1 0 -0.356096 0.582321 -1.479595 10 1 0 -1.140452 1.627720 -0.318355 11 1 0 -1.161107 -1.418674 0.045061 12 1 0 -3.533608 -1.113098 0.356607 13 1 0 -3.376117 0.668084 0.015994 14 1 0 1.161107 -1.418674 -0.045059 15 1 0 3.376116 0.668084 -0.016000 16 1 0 3.533606 -1.113097 -0.356613 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4129581 1.5067106 1.4172929 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 214.6114628583 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) = -231.689741289 A.U. after 12 cycles Convg = 0.8424D-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 -0.003175768 0.002458216 -0.001167818 2 6 0.003950846 0.001299805 0.000438679 3 6 -0.000383966 -0.000481603 0.000694487 4 6 0.000118426 -0.000806230 -0.000444591 5 6 0.000679201 0.000548569 0.000813340 6 6 -0.000476018 0.000434272 -0.001003374 7 1 -0.000920428 -0.000846405 0.000227714 8 1 0.000914618 -0.000557150 0.000603695 9 1 -0.001100075 -0.000341960 -0.000429243 10 1 0.000507756 -0.001154093 0.000160359 11 1 0.001312466 0.000064315 0.000614755 12 1 -0.000744741 -0.000210971 0.000324578 13 1 -0.000670182 0.000240724 0.000976934 14 1 -0.001230119 0.000335196 -0.000692349 15 1 0.000636755 -0.000401945 -0.000945896 16 1 0.000581230 -0.000580741 -0.000171269 ------------------------------------------------------------------- Cartesian Forces: Max 0.003950846 RMS 0.001064069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002996642 RMS 0.000698429 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=-1.34214331D-03. Quartic linear search produced a step of 0.59878. Iteration 1 RMS(Cart)= 0.12054871 RMS(Int)= 0.02668662 Iteration 2 RMS(Cart)= 0.04011272 RMS(Int)= 0.00072284 Iteration 3 RMS(Cart)= 0.00114901 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 2.92100 0.00300 -0.00102 0.01550 0.01447 2.93547 R2 2.85575 -0.00005 -0.00563 -0.00334 -0.00898 2.84678 R3 2.05166 -0.00064 -0.00013 -0.00021 -0.00034 2.05132 R4 2.05532 -0.00067 0.00000 0.00001 0.00001 2.05533 R5 2.85575 -0.00005 -0.00563 -0.00334 -0.00898 2.84678 R6 2.05532 -0.00067 0.00000 0.00001 0.00001 2.05533 R7 2.05166 -0.00064 -0.00013 -0.00021 -0.00034 2.05132 R8 2.48890 -0.00177 0.00687 -0.00909 -0.00222 2.48669 R9 2.03523 -0.00066 0.00148 -0.00175 -0.00027 2.03496 R10 2.48890 -0.00177 0.00687 -0.00909 -0.00222 2.48669 R11 2.03523 -0.00066 0.00148 -0.00175 -0.00027 2.03496 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 2.02885 -0.00010 0.00035 0.00015 0.00051 2.02935 R15 2.03224 -0.00050 0.00055 -0.00110 -0.00055 2.03169 A1 1.97081 -0.00047 -0.00498 0.00198 -0.00301 1.96780 A2 1.89895 0.00077 0.00139 0.00805 0.00946 1.90841 A3 1.90010 -0.00031 0.00193 -0.00587 -0.00396 1.89614 A4 1.90782 -0.00039 0.00734 -0.00657 0.00077 1.90859 A5 1.91393 0.00026 -0.00052 -0.00071 -0.00125 1.91268 A6 1.86946 0.00018 -0.00524 0.00329 -0.00194 1.86752 A7 1.97081 -0.00047 -0.00498 0.00198 -0.00301 1.96780 A8 1.90010 -0.00031 0.00193 -0.00587 -0.00396 1.89614 A9 1.89895 0.00077 0.00139 0.00805 0.00946 1.90841 A10 1.91393 0.00026 -0.00052 -0.00071 -0.00125 1.91268 A11 1.90782 -0.00039 0.00734 -0.00657 0.00077 1.90859 A12 1.86946 0.00018 -0.00524 0.00329 -0.00194 1.86752 A13 2.17803 -0.00067 0.00567 0.00171 0.00737 2.18540 A14 2.02376 0.00079 -0.00662 0.00132 -0.00531 2.01845 A15 2.08140 -0.00011 0.00098 -0.00303 -0.00206 2.07934 A16 2.17803 -0.00067 0.00567 0.00171 0.00737 2.18540 A17 2.02376 0.00079 -0.00662 0.00132 -0.00531 2.01845 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 2.12906 -0.00042 0.00284 -0.00101 0.00181 2.13088 A23 2.13339 -0.00082 0.00363 -0.00420 -0.00058 2.13281 A24 2.02072 0.00125 -0.00647 0.00526 -0.00122 2.01950 D1 1.29134 -0.00013 0.05612 -0.06741 -0.01129 1.28005 D2 -0.83866 0.00008 0.05874 -0.06364 -0.00491 -0.84357 D3 -2.87044 -0.00039 0.06315 -0.06877 -0.00561 -2.87605 D4 -2.87044 -0.00039 0.06315 -0.06877 -0.00561 -2.87605 D5 1.28275 -0.00018 0.06577 -0.06500 0.00077 1.28352 D6 -0.74903 -0.00065 0.07019 -0.07013 0.00007 -0.74896 D7 -0.83866 0.00008 0.05874 -0.06364 -0.00491 -0.84357 D8 -2.96866 0.00028 0.06135 -0.05987 0.00147 -2.96719 D9 1.28275 -0.00018 0.06577 -0.06500 0.00077 1.28352 D10 2.32382 -0.00020 -0.10777 -0.14647 -0.25425 2.06957 D11 -0.81947 -0.00026 -0.10158 -0.15207 -0.25367 -1.07314 D12 0.20743 -0.00059 -0.11144 -0.15341 -0.26484 -0.05741 D13 -2.93586 -0.00065 -0.10525 -0.15901 -0.26426 3.08306 D14 -1.83716 -0.00072 -0.10908 -0.15316 -0.26222 -2.09938 D15 1.30273 -0.00079 -0.10288 -0.15876 -0.26165 1.04109 D16 2.32382 -0.00020 -0.10777 -0.14648 -0.25425 2.06957 D17 -0.81947 -0.00026 -0.10158 -0.15207 -0.25367 -1.07314 D18 -1.83716 -0.00072 -0.10908 -0.15316 -0.26223 -2.09938 D19 1.30273 -0.00079 -0.10289 -0.15875 -0.26164 1.04109 D20 0.20743 -0.00059 -0.11144 -0.15341 -0.26484 -0.05741 D21 -2.93586 -0.00065 -0.10525 -0.15900 -0.26426 3.08306 D22 -0.01501 0.00032 0.00353 0.01193 0.01548 0.00047 D23 3.13199 0.00007 0.00791 0.00127 0.00919 3.14118 D24 3.12833 0.00038 -0.00280 0.01770 0.01489 -3.13997 D25 -0.00785 0.00013 0.00157 0.00704 0.00860 0.00075 D26 3.13198 0.00007 0.00790 0.00129 0.00920 3.14119 D27 -0.01501 0.00031 0.00354 0.01192 0.01548 0.00047 D28 -0.00785 0.00013 0.00157 0.00705 0.00860 0.00075 D29 3.12834 0.00038 -0.00279 0.01768 0.01488 -3.13997 Item Value Threshold Converged? Maximum Force 0.002997 0.000450 NO RMS Force 0.000698 0.000300 NO Maximum Displacement 0.552157 0.001800 NO RMS Displacement 0.157542 0.001200 NO Predicted change in Energy=-1.332009D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982858 1.304720 -0.283345 2 6 0 0.515227 1.059656 0.046338 3 6 0 -1.910760 0.508753 0.596896 4 6 0 1.000806 -0.288701 -0.417921 5 6 0 -2.803552 1.020447 1.417066 6 6 0 1.957925 -0.488548 -1.298588 7 1 0 -1.205895 2.361856 -0.178205 8 1 0 -1.156517 1.045154 -1.325176 9 1 0 0.653259 1.146509 1.121674 10 1 0 1.116653 1.836900 -0.414657 11 1 0 0.508409 -1.138705 0.023272 12 1 0 2.265025 -1.474403 -1.593566 13 1 0 2.483032 0.323586 -1.768260 14 1 0 -1.814486 -0.561588 0.528232 15 1 0 -2.942314 2.081262 1.523402 16 1 0 -3.441132 0.404195 2.022838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553386 0.000000 3 C 1.506449 2.547945 0.000000 4 C 2.547945 1.506449 3.184808 0.000000 5 C 2.507416 3.590923 1.315898 4.422012 0.000000 6 C 3.590923 2.507416 4.422012 1.315898 5.685376 7 H 1.085513 2.169886 2.128758 3.457231 2.626172 8 H 1.087632 2.162403 2.133301 2.693756 3.198942 9 H 2.162403 1.087632 2.693755 2.133300 3.471699 10 H 2.169886 1.085513 3.457231 2.128758 4.403387 11 H 2.878926 2.198492 2.982539 1.076853 4.192098 12 H 4.470901 3.488916 5.115488 2.094345 6.401458 13 H 3.896150 2.776115 4.993361 2.096497 6.211271 14 H 2.198492 2.878927 1.076853 2.982540 2.066667 15 H 2.776115 3.896150 2.096497 4.993361 1.075123 16 H 3.488916 4.470902 2.094345 5.115489 1.073887 6 7 8 9 10 6 C 0.000000 7 H 4.403387 0.000000 8 H 3.471699 1.746907 0.000000 9 H 3.198942 2.573560 3.045100 0.000000 10 H 2.626172 2.392847 2.573559 1.746907 0.000000 11 H 2.066667 3.902994 3.059335 2.539620 3.068545 12 H 1.073887 5.363527 4.257599 4.103596 3.697745 13 H 1.075123 4.504553 3.736749 3.518094 2.447315 14 H 4.192098 3.068544 2.539620 3.059336 3.902994 15 H 6.211271 2.447315 3.518094 3.736749 4.504553 16 H 6.401459 3.697744 4.103596 4.257601 5.363528 11 12 13 14 15 11 H 0.000000 12 H 2.410925 0.000000 13 H 3.040890 1.819563 0.000000 14 H 2.446199 4.688035 4.952380 0.000000 15 H 4.952379 7.033820 6.584742 3.040890 0.000000 16 H 4.688036 7.011972 7.033821 2.410925 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 0.670087 0.482438 2 6 0 -0.608692 0.670087 -0.482438 3 6 0 1.580542 -0.444230 0.194006 4 6 0 -1.580542 -0.444230 -0.194007 5 6 0 2.838345 -0.282176 -0.157073 6 6 0 -2.838345 -0.282176 0.157073 7 1 0 1.123189 1.623340 0.412161 8 1 0 0.243431 0.580336 1.502964 9 1 0 -0.243431 0.580336 -1.502964 10 1 0 -1.123189 1.623340 -0.412160 11 1 0 -1.187823 -1.442155 -0.291632 12 1 0 -3.488389 -1.114726 0.350819 13 1 0 -3.281476 0.691119 0.267628 14 1 0 1.187823 -1.442155 0.291633 15 1 0 3.281476 0.691119 -0.267628 16 1 0 3.488390 -1.114726 -0.350816 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5918459 1.5479840 1.4648062 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 215.2331862579 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 = 0.4987D-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 -0.001618606 0.003055775 -0.003051025 2 6 0.002884488 0.003079923 0.001860972 3 6 -0.000183127 -0.003840405 0.000332624 4 6 -0.001323089 -0.003459671 0.001083055 5 6 -0.000606811 0.001699505 0.001164856 6 6 0.001121741 0.000797030 -0.001649221 7 1 0.000773411 -0.000419378 0.001204972 8 1 0.001063611 -0.000270233 0.000996512 9 1 -0.001156916 -0.000181697 -0.000908774 10 1 -0.000961889 -0.000494581 -0.001027667 11 1 0.000472524 0.000026333 -0.000056202 12 1 -0.000894223 -0.000104716 0.000601475 13 1 -0.000507232 0.000539278 0.000748919 14 1 -0.000420968 0.000223083 0.000007929 15 1 0.000617773 -0.000003511 -0.000852831 16 1 0.000739314 -0.000646735 -0.000455595 ------------------------------------------------------------------- Cartesian Forces: Max 0.003840405 RMS 0.001409876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002204879 RMS 0.000748585 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=-4.99662133D-04. Quartic linear search produced a step of 0.22581. Iteration 1 RMS(Cart)= 0.08202809 RMS(Int)= 0.00260914 Iteration 2 RMS(Cart)= 0.00501493 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 2.93547 -0.00024 0.00327 0.00229 0.00556 2.94103 R2 2.84678 0.00138 -0.00203 0.00623 0.00420 2.85098 R3 2.05132 -0.00045 -0.00008 -0.00115 -0.00122 2.05010 R4 2.05533 -0.00106 0.00000 -0.00279 -0.00279 2.05254 R5 2.84678 0.00138 -0.00203 0.00623 0.00420 2.85098 R6 2.05533 -0.00106 0.00000 -0.00279 -0.00279 2.05254 R7 2.05132 -0.00045 -0.00008 -0.00115 -0.00122 2.05010 R8 2.48669 -0.00019 -0.00050 0.00037 -0.00013 2.48656 R9 2.03496 -0.00026 -0.00006 -0.00160 -0.00166 2.03329 R10 2.48669 -0.00019 -0.00050 0.00037 -0.00013 2.48656 R11 2.03496 -0.00026 -0.00006 -0.00160 -0.00166 2.03329 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 2.02935 -0.00032 0.00011 -0.00078 -0.00066 2.02869 R15 2.03169 -0.00017 -0.00012 -0.00046 -0.00059 2.03110 A1 1.96780 -0.00108 -0.00068 -0.00156 -0.00225 1.96555 A2 1.90841 -0.00041 0.00214 -0.00798 -0.00585 1.90255 A3 1.89614 -0.00013 -0.00089 -0.00427 -0.00516 1.89097 A4 1.90859 0.00073 0.00017 -0.00074 -0.00059 1.90800 A5 1.91268 0.00041 -0.00028 0.00409 0.00380 1.91648 A6 1.86752 0.00055 -0.00044 0.01113 0.01068 1.87820 A7 1.96780 -0.00108 -0.00068 -0.00156 -0.00225 1.96555 A8 1.89614 -0.00013 -0.00089 -0.00427 -0.00516 1.89097 A9 1.90841 -0.00041 0.00214 -0.00798 -0.00585 1.90255 A10 1.91268 0.00041 -0.00028 0.00409 0.00380 1.91648 A11 1.90859 0.00073 0.00017 -0.00074 -0.00059 1.90800 A12 1.86752 0.00055 -0.00044 0.01113 0.01068 1.87820 A13 2.18540 -0.00220 0.00166 -0.00998 -0.00836 2.17704 A14 2.01845 0.00139 -0.00120 0.00783 0.00660 2.02505 A15 2.07934 0.00081 -0.00047 0.00217 0.00166 2.08100 A16 2.18540 -0.00220 0.00166 -0.00998 -0.00836 2.17704 A17 2.01845 0.00139 -0.00120 0.00783 0.00660 2.02505 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 2.13088 -0.00069 0.00041 -0.00397 -0.00356 2.12731 A23 2.13281 -0.00069 -0.00013 -0.00456 -0.00469 2.12812 A24 2.01950 0.00138 -0.00028 0.00853 0.00826 2.02775 D1 1.28005 -0.00049 -0.00255 -0.05790 -0.06045 1.21960 D2 -0.84357 -0.00021 -0.00111 -0.05907 -0.06019 -0.90376 D3 -2.87605 -0.00057 -0.00127 -0.06557 -0.06684 -2.94288 D4 -2.87605 -0.00057 -0.00127 -0.06557 -0.06684 -2.94288 D5 1.28352 -0.00030 0.00017 -0.06675 -0.06657 1.21695 D6 -0.74896 -0.00066 0.00002 -0.07325 -0.07322 -0.82218 D7 -0.84357 -0.00021 -0.00111 -0.05907 -0.06019 -0.90376 D8 -2.96719 0.00006 0.00033 -0.06024 -0.05992 -3.02712 D9 1.28352 -0.00030 0.00017 -0.06675 -0.06657 1.21695 D10 2.06957 -0.00026 -0.05741 -0.05183 -0.10924 1.96033 D11 -1.07314 -0.00015 -0.05728 -0.03580 -0.09307 -1.16621 D12 -0.05741 0.00047 -0.05980 -0.04006 -0.09987 -0.15728 D13 3.08306 0.00058 -0.05967 -0.02403 -0.08369 2.99937 D14 -2.09938 -0.00086 -0.05921 -0.05543 -0.11466 -2.21404 D15 1.04109 -0.00075 -0.05908 -0.03940 -0.09848 0.94260 D16 2.06957 -0.00026 -0.05741 -0.05182 -0.10924 1.96033 D17 -1.07314 -0.00015 -0.05728 -0.03581 -0.09308 -1.16622 D18 -2.09938 -0.00086 -0.05921 -0.05542 -0.11465 -2.21404 D19 1.04109 -0.00075 -0.05908 -0.03941 -0.09849 0.94260 D20 -0.05741 0.00047 -0.05980 -0.04006 -0.09986 -0.15728 D21 3.08306 0.00058 -0.05967 -0.02404 -0.08370 2.99936 D22 0.00047 0.00023 0.00350 0.01395 0.01744 0.01790 D23 3.14118 0.00020 0.00208 0.01586 0.01793 -3.12408 D24 -3.13997 0.00012 0.00336 -0.00260 0.00078 -3.13919 D25 0.00075 0.00008 0.00194 -0.00069 0.00127 0.00201 D26 3.14119 0.00020 0.00208 0.01585 0.01791 -3.12409 D27 0.00047 0.00023 0.00349 0.01395 0.01743 0.01790 D28 0.00075 0.00008 0.00194 -0.00069 0.00127 0.00201 D29 -3.13997 0.00012 0.00336 -0.00259 0.00078 -3.13918 Item Value Threshold Converged? Maximum Force 0.002205 0.000450 NO RMS Force 0.000749 0.000300 NO Maximum Displacement 0.293439 0.001800 NO RMS Displacement 0.083569 0.001200 NO Predicted change in Energy=-3.526244D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.974902 1.325530 -0.309508 2 6 0 0.517784 1.089812 0.062613 3 6 0 -1.918907 0.495589 0.524843 4 6 0 1.008619 -0.277142 -0.345560 5 6 0 -2.759421 0.981576 1.412964 6 6 0 1.902728 -0.503320 -1.284080 7 1 0 -1.209895 2.376559 -0.178925 8 1 0 -1.106784 1.087455 -1.361012 9 1 0 0.626255 1.214394 1.136134 10 1 0 1.126006 1.848150 -0.418971 11 1 0 0.570321 -1.110890 0.174514 12 1 0 2.207840 -1.497972 -1.548754 13 1 0 2.369549 0.296770 -1.829199 14 1 0 -1.872102 -0.568580 0.372951 15 1 0 -2.843498 2.036973 1.598136 16 1 0 -3.400770 0.346188 1.993854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556325 0.000000 3 C 1.508671 2.550337 0.000000 4 C 2.550336 1.508671 3.150416 0.000000 5 C 2.503941 3.546158 1.315829 4.344526 0.000000 6 C 3.546158 2.503941 4.344527 1.315829 5.587002 7 H 1.084866 2.167702 2.129797 3.462903 2.623189 8 H 1.086155 2.160078 2.136889 2.714443 3.230690 9 H 2.160078 1.086155 2.714444 2.136890 3.404944 10 H 2.167702 1.084866 3.462904 2.129797 4.382178 11 H 2.925429 2.204171 2.983246 1.075973 4.123027 12 H 4.431450 3.485603 5.030321 2.091945 6.292346 13 H 3.814860 2.763495 4.896110 2.093488 6.106301 14 H 2.204171 2.925427 1.075973 2.983244 2.066869 15 H 2.763495 3.814860 2.093488 4.896109 1.074812 16 H 3.485603 4.431448 2.091945 5.030319 1.073536 6 7 8 9 10 6 C 0.000000 7 H 4.382178 0.000000 8 H 3.404945 1.752070 0.000000 9 H 3.230690 2.539971 3.042248 0.000000 10 H 2.623188 2.406922 2.539971 1.752070 0.000000 11 H 2.066869 3.931461 3.162790 2.516900 3.068701 12 H 1.073536 5.345029 4.207900 4.131218 3.693685 13 H 1.074812 4.456607 3.595730 3.560099 2.437605 14 H 4.123026 3.068701 2.516901 3.162788 3.931459 15 H 6.106301 2.437606 3.560100 3.595729 4.456606 16 H 6.292345 3.693685 4.131219 4.207897 5.345028 11 12 13 14 15 11 H 0.000000 12 H 2.408518 0.000000 13 H 3.038683 1.823705 0.000000 14 H 2.509761 4.604633 4.856943 0.000000 15 H 4.856943 6.922050 6.476943 3.038683 0.000000 16 H 4.604632 6.885311 6.922049 2.408518 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 0.697057 -0.498137 2 6 0 0.597827 0.697056 0.498137 3 6 0 -1.554132 -0.444580 -0.256819 4 6 0 1.554131 -0.444581 0.256817 5 6 0 -2.787633 -0.309569 0.180961 6 6 0 2.787634 -0.309568 -0.180961 7 1 0 -1.131671 1.637310 -0.409436 8 1 0 -0.201572 0.638080 -1.507709 9 1 0 0.201572 0.638077 1.507709 10 1 0 1.131671 1.637310 0.409439 11 1 0 1.170743 -1.430851 0.451760 12 1 0 3.424632 -1.156633 -0.351823 13 1 0 3.215195 0.654653 -0.387575 14 1 0 -1.170742 -1.430850 -0.451760 15 1 0 -3.215195 0.654652 0.387578 16 1 0 -3.424630 -1.156634 0.351827 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7986685 1.5934654 1.5059946 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 215.7627724806 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) = -231.691343947 A.U. after 12 cycles Convg = 0.5801D-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 -0.000394830 0.000792865 -0.001631800 2 6 0.000787215 0.001110409 0.001262398 3 6 0.001090149 -0.001978225 0.000317862 4 6 -0.001782886 -0.001382337 0.000334523 5 6 -0.000337525 0.000904784 0.000638673 6 6 0.000609329 0.000412160 -0.000893987 7 1 0.000433186 -0.000104704 0.000563387 8 1 0.000322618 0.000159046 0.000392255 9 1 -0.000265489 0.000117671 -0.000445977 10 1 -0.000480845 -0.000126061 -0.000518633 11 1 -0.000013637 0.000072930 0.000395961 12 1 -0.000028848 0.000028790 0.000252791 13 1 -0.000029984 0.000118191 0.000145125 14 1 0.000010918 -0.000085309 -0.000393736 15 1 0.000061918 0.000037077 -0.000175334 16 1 0.000018711 -0.000077288 -0.000243506 ------------------------------------------------------------------- Cartesian Forces: Max 0.001978225 RMS 0.000678619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001409794 RMS 0.000446171 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=-1.82056699D-04. Quartic linear search produced a step of 0.58206. Iteration 1 RMS(Cart)= 0.07745212 RMS(Int)= 0.00181304 Iteration 2 RMS(Cart)= 0.00255627 RMS(Int)= 0.00001598 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00001594 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94103 -0.00108 0.00323 -0.00089 0.00235 2.94338 R2 2.85098 0.00021 0.00244 0.00061 0.00306 2.85403 R3 2.05010 -0.00013 -0.00071 0.00007 -0.00064 2.04946 R4 2.05254 -0.00045 -0.00163 -0.00046 -0.00209 2.05044 R5 2.85098 0.00021 0.00244 0.00061 0.00306 2.85403 R6 2.05254 -0.00045 -0.00163 -0.00047 -0.00209 2.05044 R7 2.05010 -0.00013 -0.00071 0.00007 -0.00064 2.04946 R8 2.48656 0.00063 -0.00008 0.00151 0.00144 2.48799 R9 2.03329 0.00014 -0.00097 -0.00034 -0.00131 2.03199 R10 2.48656 0.00063 -0.00008 0.00151 0.00144 2.48799 R11 2.03329 0.00014 -0.00097 -0.00034 -0.00131 2.03199 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 2.02869 -0.00010 -0.00039 0.00010 -0.00029 2.02840 R15 2.03110 0.00000 -0.00034 0.00005 -0.00029 2.03081 A1 1.96555 -0.00141 -0.00131 -0.00123 -0.00256 1.96299 A2 1.90255 -0.00004 -0.00341 -0.00202 -0.00545 1.89711 A3 1.89097 0.00033 -0.00301 0.00096 -0.00204 1.88893 A4 1.90800 0.00079 -0.00034 -0.00142 -0.00180 1.90620 A5 1.91648 0.00034 0.00221 0.00251 0.00471 1.92119 A6 1.87820 0.00004 0.00622 0.00131 0.00751 1.88571 A7 1.96555 -0.00141 -0.00131 -0.00123 -0.00256 1.96299 A8 1.89097 0.00033 -0.00301 0.00096 -0.00204 1.88893 A9 1.90255 -0.00004 -0.00341 -0.00202 -0.00545 1.89711 A10 1.91648 0.00034 0.00221 0.00251 0.00471 1.92119 A11 1.90800 0.00079 -0.00034 -0.00141 -0.00180 1.90620 A12 1.87820 0.00004 0.00622 0.00131 0.00751 1.88571 A13 2.17704 -0.00092 -0.00486 -0.00200 -0.00690 2.17014 A14 2.02505 0.00019 0.00384 -0.00072 0.00308 2.02813 A15 2.08100 0.00073 0.00097 0.00298 0.00391 2.08491 A16 2.17704 -0.00092 -0.00486 -0.00200 -0.00690 2.17014 A17 2.02505 0.00019 0.00384 -0.00072 0.00308 2.02813 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 2.12731 -0.00013 -0.00207 0.00081 -0.00127 2.12604 A23 2.12812 -0.00011 -0.00273 0.00003 -0.00271 2.12541 A24 2.02775 0.00024 0.00481 -0.00084 0.00395 2.03170 D1 1.21960 -0.00048 -0.03519 -0.05053 -0.08573 1.13387 D2 -0.90376 -0.00023 -0.03503 -0.05356 -0.08861 -0.99237 D3 -2.94288 -0.00044 -0.03890 -0.05455 -0.09345 -3.03633 D4 -2.94288 -0.00044 -0.03890 -0.05455 -0.09345 -3.03633 D5 1.21695 -0.00019 -0.03875 -0.05759 -0.09633 1.12062 D6 -0.82218 -0.00040 -0.04262 -0.05857 -0.10117 -0.92334 D7 -0.90376 -0.00023 -0.03503 -0.05357 -0.08861 -0.99237 D8 -3.02712 0.00002 -0.03488 -0.05661 -0.09149 -3.11861 D9 1.21695 -0.00019 -0.03875 -0.05759 -0.09633 1.12062 D10 1.96033 0.00001 -0.06359 0.01287 -0.05072 1.90961 D11 -1.16621 -0.00017 -0.05417 -0.00739 -0.06155 -1.22776 D12 -0.15728 0.00045 -0.05813 0.01725 -0.04088 -0.19816 D13 2.99937 0.00027 -0.04871 -0.00301 -0.05172 2.94765 D14 -2.21404 -0.00027 -0.06674 0.01502 -0.05173 -2.26577 D15 0.94260 -0.00045 -0.05732 -0.00524 -0.06256 0.88004 D16 1.96033 0.00001 -0.06358 0.01286 -0.05073 1.90960 D17 -1.16622 -0.00017 -0.05418 -0.00737 -0.06154 -1.22775 D18 -2.21404 -0.00027 -0.06673 0.01501 -0.05174 -2.26577 D19 0.94260 -0.00045 -0.05733 -0.00522 -0.06255 0.88005 D20 -0.15728 0.00045 -0.05813 0.01724 -0.04089 -0.19817 D21 2.99936 0.00027 -0.04872 -0.00300 -0.05170 2.94766 D22 0.01790 -0.00002 0.01015 -0.00883 0.00131 0.01921 D23 -3.12408 -0.00022 0.01043 -0.01780 -0.00737 -3.13145 D24 -3.13919 0.00016 0.00045 0.01200 0.01246 -3.12673 D25 0.00201 -0.00004 0.00074 0.00303 0.00378 0.00579 D26 -3.12409 -0.00022 0.01043 -0.01777 -0.00735 -3.13144 D27 0.01790 -0.00002 0.01015 -0.00882 0.00132 0.01922 D28 0.00201 -0.00004 0.00074 0.00303 0.00378 0.00579 D29 -3.13918 0.00016 0.00046 0.01198 0.01245 -3.12674 Item Value Threshold Converged? Maximum Force 0.001410 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.255406 0.001800 NO RMS Displacement 0.078255 0.001200 NO Predicted change in Energy=-1.710884D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966982 1.361601 -0.320970 2 6 0 0.525116 1.127671 0.059735 3 6 0 -1.908891 0.485942 0.470865 4 6 0 0.999714 -0.262142 -0.292614 5 6 0 -2.723318 0.927131 1.406531 6 6 0 1.849153 -0.533582 -1.261213 7 1 0 -1.212261 2.402790 -0.142189 8 1 0 -1.081001 1.166919 -1.382303 9 1 0 0.634433 1.299559 1.125491 10 1 0 1.135484 1.856390 -0.462394 11 1 0 0.599083 -1.065102 0.299823 12 1 0 2.152260 -1.539175 -1.482710 13 1 0 2.282633 0.240769 -1.867317 14 1 0 -1.890396 -0.563615 0.237796 15 1 0 -2.781996 1.969782 1.660149 16 1 0 -3.370207 0.266154 1.951322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557567 0.000000 3 C 1.510289 2.550536 0.000000 4 C 2.550537 1.510289 3.098793 0.000000 5 C 2.501547 3.522272 1.316590 4.261741 0.000000 6 C 3.522270 2.501547 4.261739 1.316590 5.491632 7 H 1.084527 2.164528 2.129656 3.466601 2.619045 8 H 1.085049 2.158848 2.140879 2.749366 3.245351 9 H 2.158848 1.085049 2.749364 2.140879 3.390011 10 H 2.164528 1.084527 3.466600 2.129656 4.387112 11 H 2.954121 2.207117 2.953799 1.075282 4.028913 12 H 4.415180 3.484078 4.940699 2.091771 6.180748 13 H 3.769277 2.754812 4.805838 2.092484 6.020691 14 H 2.207117 2.954124 1.075282 2.953803 2.069305 15 H 2.754812 3.769279 2.092484 4.805840 1.074657 16 H 3.484078 4.415184 2.091771 4.940704 1.073384 6 7 8 9 10 6 C 0.000000 7 H 4.387111 0.000000 8 H 3.390009 1.755702 0.000000 9 H 3.245351 2.496880 3.041272 0.000000 10 H 2.619045 2.431664 2.496879 1.755702 0.000000 11 H 2.069305 3.937336 3.261004 2.504915 3.066564 12 H 1.073384 5.353138 4.217464 4.143057 3.688460 13 H 1.074657 4.456981 3.522360 3.576940 2.428989 14 H 4.028914 3.066563 2.504912 3.261008 3.937338 15 H 6.020691 2.428988 3.576939 3.522364 4.456983 16 H 6.180751 3.688459 4.143055 4.217471 5.353141 11 12 13 14 15 11 H 0.000000 12 H 2.411334 0.000000 13 H 3.039101 1.825684 0.000000 14 H 2.540244 4.500547 4.742647 0.000000 15 H 4.742647 6.821820 6.409600 3.039101 0.000000 16 H 4.500550 6.749032 6.821822 2.411334 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 0.597216 0.736086 0.499838 2 6 0 -0.597216 0.736088 -0.499836 3 6 0 1.520943 -0.441187 0.295562 4 6 0 -1.520945 -0.441185 -0.295566 5 6 0 2.738742 -0.352974 -0.196977 6 6 0 -2.738741 -0.352975 0.196977 7 1 0 1.157510 1.655835 0.372047 8 1 0 0.196074 0.724239 1.507942 9 1 0 -0.196075 0.724245 -1.507941 10 1 0 -1.157511 1.655837 -0.372042 11 1 0 -1.132234 -1.403863 -0.575546 12 1 0 -3.357995 -1.219024 0.333496 13 1 0 -3.169204 0.591246 0.476324 14 1 0 1.132236 -1.403864 0.575546 15 1 0 3.169206 0.591249 -0.476319 16 1 0 3.357999 -1.219021 -0.333489 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0815753 1.6426187 1.5437582 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 216.2657235053 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) = -231.691506407 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 0.000905784 -0.000186688 0.000714054 2 6 -0.000958085 -0.000069319 -0.000663997 3 6 -0.000127177 0.000172030 -0.000372202 4 6 0.000209346 0.000231522 0.000292970 5 6 0.000049666 -0.000107526 -0.000556613 6 6 -0.000045929 0.000127291 0.000552414 7 1 0.000176660 0.000168852 -0.000273280 8 1 -0.000304681 -0.000045788 0.000041858 9 1 0.000260029 -0.000170217 0.000000106 10 1 -0.000077899 0.000309392 0.000180535 11 1 -0.000556148 -0.000119805 0.000125293 12 1 0.000019888 0.000050121 -0.000218629 13 1 -0.000027237 -0.000124782 -0.000312870 14 1 0.000457649 -0.000359516 -0.000031939 15 1 0.000000820 -0.000004316 0.000338109 16 1 0.000017313 0.000128750 0.000184192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000958085 RMS 0.000329610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001172576 RMS 0.000299341 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=-5.47405138D-05. Quartic linear search produced a step of -0.00842. Iteration 1 RMS(Cart)= 0.02197896 RMS(Int)= 0.00010331 Iteration 2 RMS(Cart)= 0.00016950 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 2.94338 -0.00117 -0.00002 -0.00218 -0.00220 2.94118 R2 2.85403 -0.00038 -0.00003 -0.00077 -0.00080 2.85323 R3 2.04946 0.00008 0.00001 0.00033 0.00034 2.04980 R4 2.05044 0.00000 0.00002 0.00004 0.00006 2.05050 R5 2.85403 -0.00038 -0.00003 -0.00077 -0.00080 2.85323 R6 2.05044 0.00000 0.00002 0.00004 0.00006 2.05050 R7 2.04946 0.00008 0.00001 0.00033 0.00034 2.04980 R8 2.48799 -0.00006 -0.00001 -0.00069 -0.00071 2.48729 R9 2.03199 0.00037 0.00001 0.00048 0.00049 2.03248 R10 2.48799 -0.00006 -0.00001 -0.00069 -0.00071 2.48729 R11 2.03199 0.00037 0.00001 0.00048 0.00049 2.03248 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 2.02840 0.00000 0.00000 0.00006 0.00007 2.02847 R15 2.03081 0.00008 0.00000 0.00015 0.00016 2.03096 A1 1.96299 -0.00078 0.00002 -0.00105 -0.00103 1.96196 A2 1.89711 0.00009 0.00005 0.00102 0.00106 1.89817 A3 1.88893 0.00044 0.00002 0.00034 0.00035 1.88929 A4 1.90620 0.00061 0.00002 0.00309 0.00311 1.90931 A5 1.92119 -0.00015 -0.00004 -0.00290 -0.00294 1.91825 A6 1.88571 -0.00019 -0.00006 -0.00047 -0.00053 1.88518 A7 1.96299 -0.00078 0.00002 -0.00106 -0.00104 1.96196 A8 1.88893 0.00044 0.00002 0.00034 0.00035 1.88929 A9 1.89711 0.00009 0.00005 0.00102 0.00107 1.89817 A10 1.92119 -0.00015 -0.00004 -0.00290 -0.00294 1.91825 A11 1.90620 0.00061 0.00002 0.00309 0.00311 1.90931 A12 1.88571 -0.00019 -0.00006 -0.00047 -0.00053 1.88518 A13 2.17014 0.00018 0.00006 0.00048 0.00052 2.17066 A14 2.02813 -0.00038 -0.00003 -0.00173 -0.00178 2.02635 A15 2.08491 0.00020 -0.00003 0.00119 0.00113 2.08604 A16 2.17014 0.00018 0.00006 0.00048 0.00052 2.17066 A17 2.02813 -0.00038 -0.00003 -0.00173 -0.00178 2.02635 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 2.12604 0.00010 0.00001 0.00076 0.00075 2.12679 A23 2.12541 0.00019 0.00002 0.00079 0.00079 2.12620 A24 2.03170 -0.00029 -0.00003 -0.00147 -0.00151 2.03019 D1 1.13387 -0.00054 0.00072 -0.02968 -0.02896 1.10491 D2 -0.99237 -0.00015 0.00075 -0.02558 -0.02484 -1.01721 D3 -3.03633 -0.00022 0.00079 -0.02577 -0.02498 -3.06131 D4 -3.03633 -0.00022 0.00079 -0.02577 -0.02498 -3.06131 D5 1.12062 0.00017 0.00081 -0.02167 -0.02086 1.09976 D6 -0.92334 0.00011 0.00085 -0.02186 -0.02100 -0.94435 D7 -0.99237 -0.00015 0.00075 -0.02558 -0.02484 -1.01721 D8 -3.11861 0.00024 0.00077 -0.02148 -0.02071 -3.13932 D9 1.12062 0.00017 0.00081 -0.02167 -0.02086 1.09976 D10 1.90961 -0.00003 0.00043 -0.00382 -0.00339 1.90622 D11 -1.22776 0.00015 0.00052 0.01002 0.01053 -1.21724 D12 -0.19816 -0.00005 0.00034 -0.00655 -0.00620 -0.20437 D13 2.94765 0.00013 0.00044 0.00729 0.00772 2.95536 D14 -2.26577 -0.00010 0.00044 -0.00612 -0.00568 -2.27145 D15 0.88004 0.00008 0.00053 0.00771 0.00824 0.88828 D16 1.90960 -0.00003 0.00043 -0.00381 -0.00338 1.90623 D17 -1.22775 0.00015 0.00052 0.01000 0.01051 -1.21724 D18 -2.26577 -0.00010 0.00044 -0.00611 -0.00567 -2.27144 D19 0.88005 0.00008 0.00053 0.00769 0.00822 0.88827 D20 -0.19817 -0.00005 0.00034 -0.00654 -0.00619 -0.20436 D21 2.94766 0.00013 0.00044 0.00727 0.00770 2.95536 D22 0.01921 -0.00011 -0.00001 0.00068 0.00068 0.01989 D23 -3.13145 0.00020 0.00006 0.01113 0.01120 -3.12026 D24 -3.12673 -0.00029 -0.00010 -0.01358 -0.01369 -3.14042 D25 0.00579 0.00001 -0.00003 -0.00314 -0.00318 0.00262 D26 -3.13144 0.00020 0.00006 0.01110 0.01117 -3.12027 D27 0.01922 -0.00011 -0.00001 0.00068 0.00067 0.01989 D28 0.00579 0.00001 -0.00003 -0.00313 -0.00317 0.00262 D29 -3.12674 -0.00029 -0.00010 -0.01356 -0.01367 -3.14041 Item Value Threshold Converged? Maximum Force 0.001173 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.056335 0.001800 NO RMS Displacement 0.022004 0.001200 NO Predicted change in Energy=-2.752610D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963785 1.375589 -0.322528 2 6 0 0.527625 1.141361 0.055921 3 6 0 -1.902021 0.485355 0.456505 4 6 0 0.994215 -0.254862 -0.279561 5 6 0 -2.715710 0.908752 1.400470 6 6 0 1.835572 -0.544150 -1.249538 7 1 0 -1.212642 2.414287 -0.133415 8 1 0 -1.077457 1.191548 -1.385827 9 1 0 0.640831 1.323146 1.119658 10 1 0 1.139574 1.862880 -0.474657 11 1 0 0.583270 -1.047874 0.319642 12 1 0 2.125579 -1.554876 -1.465313 13 1 0 2.269070 0.218809 -1.870054 14 1 0 -1.870717 -0.562101 0.214341 15 1 0 -2.777683 1.946884 1.671592 16 1 0 -3.352901 0.236343 1.942763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556404 0.000000 3 C 1.509865 2.548331 0.000000 4 C 2.548330 1.509865 3.078620 0.000000 5 C 2.501179 3.518684 1.316216 4.235569 0.000000 6 C 3.518686 2.501179 4.235572 1.316216 5.463299 7 H 1.084706 2.164421 2.131672 3.466401 2.622718 8 H 1.085079 2.158112 2.138411 2.758216 3.244579 9 H 2.158112 1.085079 2.758217 2.138411 3.393663 10 H 2.164421 1.084706 3.466401 2.131672 4.392002 11 H 2.946004 2.205764 2.923388 1.075541 3.984953 12 H 4.408827 3.483863 4.906881 2.091895 6.141681 13 H 3.766210 2.755561 4.783505 2.092674 6.001698 14 H 2.205764 2.946001 1.075541 2.923384 2.069861 15 H 2.755561 3.766207 2.092674 4.783503 1.074740 16 H 3.483863 4.408822 2.091895 4.906876 1.073419 6 7 8 9 10 6 C 0.000000 7 H 4.392003 0.000000 8 H 3.393665 1.755534 0.000000 9 H 3.244578 2.489205 3.040936 0.000000 10 H 2.622718 2.439962 2.489206 1.755534 0.000000 11 H 2.069861 3.926464 3.268280 2.503013 3.068042 12 H 1.073419 5.354617 4.220024 4.143616 3.692514 13 H 1.074740 4.467478 3.518515 3.578980 2.434310 14 H 3.984952 3.068042 2.503015 3.268276 3.926462 15 H 6.001697 2.434311 3.578982 3.518511 4.467476 16 H 6.141679 3.692515 4.143619 4.220017 5.354613 11 12 13 14 15 11 H 0.000000 12 H 2.412846 0.000000 13 H 3.039930 1.824928 0.000000 14 H 2.503820 4.447158 4.700251 0.000000 15 H 4.700250 6.792972 6.403063 3.039930 0.000000 16 H 4.447155 6.696058 6.792970 2.412846 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 6 0 0.598139 0.749857 0.497823 3 6 0 -1.509181 -0.438320 -0.303068 4 6 0 1.509180 -0.438321 0.303064 5 6 0 -2.724500 -0.368630 0.197499 6 6 0 2.724501 -0.368629 -0.197499 7 1 0 -1.165070 1.664571 -0.361892 8 1 0 -0.200072 0.748688 -1.507247 9 1 0 0.200071 0.748682 1.507248 10 1 0 1.165069 1.664570 0.361896 11 1 0 1.106461 -1.394738 0.585682 12 1 0 3.331110 -1.243285 -0.336178 13 1 0 3.163638 0.567325 -0.491122 14 1 0 -1.106460 -1.394737 -0.585683 15 1 0 -3.163636 0.567322 0.491128 16 1 0 -3.331106 -1.243287 0.336185 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8949702 1.6593713 1.5549653 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 216.4965753094 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) = -231.691520441 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 0.000315905 -0.000160474 -0.000120323 2 6 -0.000343921 0.000027025 0.000145858 3 6 0.000749645 -0.000063178 0.000422848 4 6 -0.000744967 0.000080714 -0.000425358 5 6 0.000039186 -0.000008539 0.000341523 6 6 -0.000064337 -0.000114944 -0.000317236 7 1 0.000097320 -0.000039960 -0.000162262 8 1 -0.000097785 0.000042408 -0.000091588 9 1 0.000113115 0.000031507 0.000077198 10 1 -0.000092996 0.000061438 0.000158063 11 1 0.000180802 0.000037814 0.000314602 12 1 0.000207944 0.000035580 0.000087868 13 1 0.000182807 -0.000026079 0.000048729 14 1 -0.000175784 -0.000011668 -0.000320039 15 1 -0.000182186 0.000030153 -0.000049706 16 1 -0.000184749 0.000078202 -0.000110176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749645 RMS 0.000231041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000536310 RMS 0.000147998 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 0.05275 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=-1.04252889D-05. Quartic linear search produced a step of -0.32765. Iteration 1 RMS(Cart)= 0.00287203 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 2.94118 -0.00054 0.00072 -0.00228 -0.00156 2.93962 R2 2.85323 -0.00002 0.00026 -0.00035 -0.00009 2.85314 R3 2.04980 -0.00009 -0.00011 -0.00004 -0.00015 2.04965 R4 2.05050 0.00009 -0.00002 0.00014 0.00012 2.05062 R5 2.85323 -0.00002 0.00026 -0.00035 -0.00009 2.85314 R6 2.05050 0.00009 -0.00002 0.00014 0.00012 2.05062 R7 2.04980 -0.00009 -0.00011 -0.00004 -0.00015 2.04965 R8 2.48729 0.00036 0.00023 0.00010 0.00033 2.48761 R9 2.03248 0.00008 -0.00016 0.00037 0.00021 2.03269 R10 2.48729 0.00036 0.00023 0.00010 0.00033 2.48761 R11 2.03248 0.00008 -0.00016 0.00037 0.00021 2.03269 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 2.02847 0.00001 -0.00002 0.00002 0.00000 2.02847 R15 2.03096 0.00003 -0.00005 0.00011 0.00006 2.03102 A1 1.96196 -0.00020 0.00034 -0.00100 -0.00066 1.96130 A2 1.89817 -0.00002 -0.00035 0.00018 -0.00017 1.89801 A3 1.88929 0.00015 -0.00012 0.00084 0.00072 1.89001 A4 1.90931 0.00014 -0.00102 0.00217 0.00115 1.91046 A5 1.91825 0.00002 0.00096 -0.00138 -0.00041 1.91784 A6 1.88518 -0.00009 0.00017 -0.00082 -0.00064 1.88453 A7 1.96196 -0.00020 0.00034 -0.00100 -0.00066 1.96130 A8 1.88929 0.00015 -0.00012 0.00084 0.00072 1.89001 A9 1.89817 -0.00002 -0.00035 0.00018 -0.00017 1.89801 A10 1.91825 0.00002 0.00096 -0.00138 -0.00041 1.91784 A11 1.90931 0.00014 -0.00102 0.00217 0.00115 1.91046 A12 1.88518 -0.00009 0.00017 -0.00082 -0.00064 1.88453 A13 2.17066 0.00016 -0.00017 0.00067 0.00050 2.17115 A14 2.02635 -0.00017 0.00058 -0.00129 -0.00070 2.02564 A15 2.08604 0.00002 -0.00037 0.00068 0.00031 2.08635 A16 2.17066 0.00016 -0.00017 0.00067 0.00050 2.17115 A17 2.02635 -0.00017 0.00058 -0.00129 -0.00070 2.02564 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 2.12679 0.00003 -0.00025 0.00039 0.00015 2.12694 A23 2.12620 0.00007 -0.00026 0.00058 0.00032 2.12652 A24 2.03019 -0.00010 0.00050 -0.00097 -0.00047 2.02972 D1 1.10491 0.00001 0.00949 -0.00619 0.00330 1.10821 D2 -1.01721 0.00000 0.00814 -0.00439 0.00375 -1.01346 D3 -3.06131 0.00004 0.00819 -0.00398 0.00421 -3.05710 D4 -3.06131 0.00004 0.00819 -0.00398 0.00421 -3.05710 D5 1.09976 0.00003 0.00683 -0.00218 0.00466 1.10442 D6 -0.94435 0.00007 0.00688 -0.00177 0.00512 -0.93923 D7 -1.01721 0.00000 0.00814 -0.00439 0.00375 -1.01346 D8 -3.13932 0.00000 0.00679 -0.00259 0.00419 -3.13512 D9 1.09976 0.00003 0.00683 -0.00218 0.00466 1.10442 D10 1.90622 0.00007 0.00111 0.00047 0.00158 1.90780 D11 -1.21724 -0.00018 -0.00345 -0.00382 -0.00727 -1.22451 D12 -0.20437 0.00013 0.00203 -0.00060 0.00143 -0.20293 D13 2.95536 -0.00012 -0.00253 -0.00489 -0.00742 2.94795 D14 -2.27145 0.00014 0.00186 -0.00009 0.00177 -2.26968 D15 0.88828 -0.00011 -0.00270 -0.00438 -0.00708 0.88120 D16 1.90623 0.00007 0.00111 0.00047 0.00157 1.90780 D17 -1.21724 -0.00018 -0.00344 -0.00382 -0.00726 -1.22451 D18 -2.27144 0.00014 0.00186 -0.00009 0.00177 -2.26968 D19 0.88827 -0.00011 -0.00269 -0.00438 -0.00707 0.88120 D20 -0.20436 0.00013 0.00203 -0.00060 0.00143 -0.20293 D21 2.95536 -0.00012 -0.00252 -0.00489 -0.00741 2.94794 D22 0.01989 0.00002 -0.00022 -0.00190 -0.00212 0.01777 D23 -3.12026 -0.00032 -0.00367 -0.00420 -0.00787 -3.12813 D24 -3.14042 0.00027 0.00449 0.00252 0.00701 -3.13341 D25 0.00262 -0.00006 0.00104 0.00021 0.00126 0.00387 D26 -3.12027 -0.00031 -0.00366 -0.00420 -0.00786 -3.12813 D27 0.01989 0.00002 -0.00022 -0.00190 -0.00212 0.01777 D28 0.00262 -0.00006 0.00104 0.00021 0.00126 0.00387 D29 -3.14041 0.00027 0.00448 0.00251 0.00700 -3.13341 Item Value Threshold Converged? Maximum Force 0.000536 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.009567 0.001800 NO RMS Displacement 0.002875 0.001200 NO Predicted change in Energy=-9.626657D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963654 1.374477 -0.322035 2 6 0 0.527045 1.140288 0.055854 3 6 0 -1.901101 0.485485 0.459266 4 6 0 0.993218 -0.255391 -0.282240 5 6 0 -2.715458 0.910060 1.402367 6 6 0 1.835699 -0.543621 -1.251791 7 1 0 -1.211514 2.413746 -0.135223 8 1 0 -1.078781 1.188571 -1.384919 9 1 0 0.640849 1.319781 1.119982 10 1 0 1.138463 1.863501 -0.472865 11 1 0 0.587073 -1.048284 0.320581 12 1 0 2.130641 -1.553533 -1.464663 13 1 0 2.269412 0.219751 -1.871699 14 1 0 -1.874445 -0.561336 0.213333 15 1 0 -2.777519 1.948408 1.672756 16 1 0 -3.357106 0.239188 1.941296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555580 0.000000 3 C 1.509817 2.547038 0.000000 4 C 2.547038 1.509817 3.078281 0.000000 5 C 2.501612 3.518512 1.316389 4.236798 0.000000 6 C 3.518512 2.501612 4.236797 1.316389 5.465416 7 H 1.084626 2.163514 2.132402 3.465076 2.624328 8 H 1.085144 2.157970 2.138120 2.755741 3.244263 9 H 2.157970 1.085144 2.755741 2.138120 3.392994 10 H 2.163514 1.084626 3.465076 2.132402 4.390701 11 H 2.947453 2.205342 2.926207 1.075651 3.988994 12 H 4.410613 3.484274 4.910605 2.092135 6.146042 13 H 3.766639 2.756573 4.785102 2.093039 6.003746 14 H 2.205342 2.947453 1.075651 2.926207 2.070292 15 H 2.756573 3.766640 2.093039 4.785102 1.074770 16 H 3.484274 4.410613 2.092135 4.910605 1.073419 6 7 8 9 10 6 C 0.000000 7 H 4.390701 0.000000 8 H 3.392993 1.755111 0.000000 9 H 3.244263 2.490692 3.041196 0.000000 10 H 2.624328 2.437041 2.490692 1.755111 0.000000 11 H 2.070292 3.927890 3.269146 2.499933 3.067911 12 H 1.073419 5.355065 4.222071 4.141957 3.693806 13 H 1.074770 4.466074 3.519370 3.579447 2.436739 14 H 3.988994 3.067911 2.499933 3.269146 3.927890 15 H 6.003746 2.436739 3.579447 3.519371 4.466074 16 H 6.146042 3.693806 4.141956 4.222071 5.355065 11 12 13 14 15 11 H 0.000000 12 H 2.413499 0.000000 13 H 3.040439 1.824684 0.000000 14 H 2.511512 4.454307 4.704149 0.000000 15 H 4.704149 6.796840 6.404915 3.040439 0.000000 16 H 4.454307 6.702968 6.796840 2.413499 1.824684 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 -0.597636 0.748807 -0.497783 2 6 0 0.597636 0.748807 0.497784 3 6 0 -1.509396 -0.438444 -0.301125 4 6 0 1.509396 -0.438444 0.301125 5 6 0 -2.725546 -0.367591 0.197713 6 6 0 2.725546 -0.367591 -0.197713 7 1 0 -1.162962 1.664697 -0.363747 8 1 0 -0.199895 0.745474 -1.507402 9 1 0 0.199895 0.745474 1.507402 10 1 0 1.162962 1.664697 0.363747 11 1 0 1.109108 -1.394468 0.588899 12 1 0 3.335086 -1.241026 -0.331131 13 1 0 3.164687 0.568690 -0.490397 14 1 0 -1.109108 -1.394468 -0.588899 15 1 0 -3.164688 0.568690 0.490396 16 1 0 -3.335086 -1.241026 0.331131 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9134541 1.6583772 1.5543264 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 216.4929538749 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) 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) = -231.691529992 A.U. after 9 cycles Convg = 0.3039D-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 0.000223478 -0.000055484 0.000081807 2 6 -0.000233140 0.000008721 -0.000072752 3 6 -0.000042819 0.000088305 -0.000009287 4 6 0.000073883 0.000062177 -0.000019871 5 6 -0.000051159 -0.000025382 0.000000685 6 6 0.000037347 -0.000041400 0.000012241 7 1 -0.000043643 -0.000019566 -0.000035993 8 1 -0.000044766 0.000006294 -0.000035851 9 1 0.000046304 0.000001128 0.000034403 10 1 0.000035397 -0.000020397 0.000043746 11 1 -0.000026701 0.000012711 0.000014803 12 1 0.000000307 -0.000004850 -0.000030248 13 1 0.000006731 -0.000012819 -0.000018801 14 1 0.000028358 -0.000004689 -0.000016358 15 1 -0.000009684 -0.000001597 0.000021611 16 1 0.000000108 0.000006850 0.000029861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233140 RMS 0.000058525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097535 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 0.14209 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 0.37687 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=-7.33446295D-07. Quartic linear search produced a step of -0.00591. Iteration 1 RMS(Cart)= 0.00269693 RMS(Int)= 0.00000211 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 2.93962 -0.00007 0.00001 -0.00037 -0.00036 2.93926 R2 2.85314 0.00002 0.00000 0.00002 0.00002 2.85316 R3 2.04965 -0.00001 0.00000 -0.00002 -0.00002 2.04962 R4 2.05062 0.00004 0.00000 0.00015 0.00015 2.05078 R5 2.85314 0.00002 0.00000 0.00002 0.00002 2.85316 R6 2.05062 0.00004 0.00000 0.00015 0.00015 2.05078 R7 2.04965 -0.00001 0.00000 -0.00002 -0.00002 2.04962 R8 2.48761 0.00007 0.00000 0.00007 0.00007 2.48768 R9 2.03269 0.00001 0.00000 0.00007 0.00007 2.03275 R10 2.48761 0.00007 0.00000 0.00007 0.00007 2.48768 R11 2.03269 0.00001 0.00000 0.00007 0.00007 2.03275 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 2.02847 0.00001 0.00000 0.00003 0.00003 2.02850 R15 2.03102 0.00000 0.00000 0.00002 0.00002 2.03104 A1 1.96130 0.00004 0.00000 0.00021 0.00022 1.96151 A2 1.89801 0.00003 0.00000 0.00041 0.00041 1.89842 A3 1.89001 0.00001 0.00000 0.00026 0.00026 1.89027 A4 1.91046 -0.00004 -0.00001 -0.00020 -0.00021 1.91025 A5 1.91784 -0.00002 0.00000 -0.00023 -0.00023 1.91761 A6 1.88453 -0.00002 0.00000 -0.00047 -0.00047 1.88406 A7 1.96130 0.00004 0.00000 0.00021 0.00022 1.96151 A8 1.89001 0.00001 0.00000 0.00026 0.00026 1.89027 A9 1.89801 0.00003 0.00000 0.00041 0.00041 1.89842 A10 1.91784 -0.00002 0.00000 -0.00023 -0.00023 1.91761 A11 1.91046 -0.00004 -0.00001 -0.00020 -0.00021 1.91025 A12 1.88453 -0.00002 0.00000 -0.00047 -0.00047 1.88406 A13 2.17115 0.00010 0.00000 0.00055 0.00054 2.17170 A14 2.02564 -0.00008 0.00000 -0.00046 -0.00046 2.02518 A15 2.08635 -0.00002 0.00000 -0.00008 -0.00009 2.08627 A16 2.17115 0.00010 0.00000 0.00055 0.00054 2.17170 A17 2.02564 -0.00008 0.00000 -0.00046 -0.00046 2.02518 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 -0.00025 -0.00024 2.02947 A22 2.12694 0.00001 0.00000 0.00009 0.00009 2.12703 A23 2.12652 0.00002 0.00000 0.00015 0.00015 2.12668 A24 2.02972 -0.00003 0.00000 -0.00025 -0.00024 2.02947 D1 1.10821 0.00001 -0.00002 0.00286 0.00284 1.11105 D2 -1.01346 0.00001 -0.00002 0.00284 0.00281 -1.01064 D3 -3.05710 0.00001 -0.00002 0.00303 0.00300 -3.05410 D4 -3.05710 0.00001 -0.00002 0.00303 0.00300 -3.05410 D5 1.10442 0.00001 -0.00003 0.00301 0.00298 1.10739 D6 -0.93923 0.00000 -0.00003 0.00320 0.00317 -0.93606 D7 -1.01346 0.00001 -0.00002 0.00284 0.00281 -1.01064 D8 -3.13512 0.00001 -0.00002 0.00281 0.00279 -3.13233 D9 1.10442 0.00001 -0.00003 0.00301 0.00298 1.10739 D10 1.90780 0.00000 -0.00001 0.00219 0.00218 1.90998 D11 -1.22451 0.00001 0.00004 0.00217 0.00221 -1.22230 D12 -0.20293 -0.00003 -0.00001 0.00166 0.00165 -0.20128 D13 2.94795 -0.00003 0.00004 0.00164 0.00169 2.94963 D14 -2.26968 0.00003 -0.00001 0.00250 0.00249 -2.26719 D15 0.88120 0.00003 0.00004 0.00248 0.00252 0.88372 D16 1.90780 0.00000 -0.00001 0.00218 0.00218 1.90998 D17 -1.22451 0.00001 0.00004 0.00217 0.00221 -1.22230 D18 -2.26968 0.00003 -0.00001 0.00250 0.00249 -2.26719 D19 0.88120 0.00003 0.00004 0.00248 0.00252 0.88372 D20 -0.20293 -0.00003 -0.00001 0.00166 0.00165 -0.20128 D21 2.94794 -0.00003 0.00004 0.00164 0.00169 2.94963 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 -3.12813 0.00002 0.00005 0.00032 0.00036 -3.12777 D27 0.01777 0.00000 0.00001 -0.00017 -0.00016 0.01761 D28 0.00387 0.00001 -0.00001 0.00033 0.00033 0.00420 D29 -3.13341 -0.00001 -0.00004 -0.00016 -0.00020 -3.13361 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008510 0.001800 NO RMS Displacement 0.002696 0.001200 NO Predicted change in Energy=-3.670469D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963855 1.373415 -0.321511 2 6 0 0.526786 1.139119 0.055763 3 6 0 -1.901476 0.485946 0.461327 4 6 0 0.993587 -0.255882 -0.284296 5 6 0 -2.717126 0.911879 1.402748 6 6 0 1.837902 -0.542846 -1.252676 7 1 0 -1.211545 2.412980 -0.136189 8 1 0 -1.079959 1.186264 -1.384152 9 1 0 0.640996 1.317091 1.120184 10 1 0 1.138270 1.863185 -0.471689 11 1 0 0.585970 -1.049699 0.316374 12 1 0 2.132708 -1.552529 -1.466900 13 1 0 2.273094 0.221259 -1.870661 14 1 0 -1.873659 -0.561451 0.217837 15 1 0 -2.780410 1.950726 1.670977 16 1 0 -3.358461 0.241635 1.942864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555391 0.000000 3 C 1.509825 2.547072 0.000000 4 C 2.547072 1.509825 3.080204 0.000000 5 C 2.502008 3.519797 1.316426 4.240186 0.000000 6 C 3.519797 2.502008 4.240186 1.316426 5.469532 7 H 1.084615 2.163645 2.132251 3.465165 2.624578 8 H 1.085224 2.158056 2.138020 2.754826 3.243827 9 H 2.158056 1.085224 2.754826 2.138020 3.394264 10 H 2.163645 1.084615 3.465165 2.132251 4.391193 11 H 2.946242 2.205073 2.926877 1.075686 3.992298 12 H 4.411550 3.484603 4.914070 2.092234 6.150535 13 H 3.768975 2.757384 4.789078 2.093169 6.007866 14 H 2.205073 2.946242 1.075686 2.926877 2.070302 15 H 2.757384 3.768975 2.093169 4.789078 1.074781 16 H 3.484603 4.411550 2.092234 4.914070 1.073434 6 7 8 9 10 6 C 0.000000 7 H 4.391193 0.000000 8 H 3.394264 1.754867 0.000000 9 H 3.243827 2.492259 3.041464 0.000000 10 H 2.624578 2.436486 2.492259 1.754867 0.000000 11 H 2.070302 3.927597 3.265983 2.500167 3.067730 12 H 1.073434 5.355379 4.222448 4.141610 3.694110 13 H 1.074781 4.467073 3.522909 3.579071 2.437389 14 H 3.992298 3.067730 2.500167 3.265983 3.927597 15 H 6.007866 2.437389 3.579071 3.522909 4.467073 16 H 6.150535 3.694110 4.141609 4.222448 5.355379 11 12 13 14 15 11 H 0.000000 12 H 2.413566 0.000000 13 H 3.040533 1.824570 0.000000 14 H 2.509556 4.457752 4.708505 0.000000 15 H 4.708504 6.801308 6.408756 3.040533 0.000000 16 H 4.457752 6.708089 6.801308 2.413567 1.824570 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 0.597690 0.747610 0.497571 2 6 0 -0.597690 0.747610 -0.497571 3 6 0 1.510674 -0.438497 0.299628 4 6 0 -1.510674 -0.438497 -0.299628 5 6 0 2.727656 -0.366281 -0.197078 6 6 0 -2.727656 -0.366281 0.197078 7 1 0 1.162332 1.664097 0.364829 8 1 0 0.200444 0.742840 1.507464 9 1 0 -0.200444 0.742840 -1.507464 10 1 0 -1.162332 1.664097 -0.364829 11 1 0 -1.110222 -1.395300 -0.584701 12 1 0 -3.337606 -1.239270 0.331661 13 1 0 -3.167113 0.570640 0.487270 14 1 0 1.110222 -1.395300 0.584701 15 1 0 3.167113 0.570640 -0.487270 16 1 0 3.337606 -1.239269 -0.331661 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9373070 1.6562493 1.5526028 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 216.4651256079 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) 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) = -231.691530347 A.U. after 13 cycles Convg = 0.5690D-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 0.000058156 0.000008420 0.000001767 2 6 -0.000050453 0.000028758 -0.000008953 3 6 -0.000026038 -0.000015398 0.000005588 4 6 0.000017616 -0.000025067 0.000002196 5 6 0.000013309 0.000002666 -0.000000832 6 6 -0.000011179 0.000007652 -0.000001172 7 1 0.000000109 0.000002586 0.000002427 8 1 -0.000003751 -0.000003800 0.000004880 9 1 0.000001638 -0.000006408 -0.000002893 10 1 0.000000715 0.000001370 -0.000003193 11 1 -0.000000382 -0.000001613 -0.000006963 12 1 -0.000000919 0.000000450 0.000009011 13 1 -0.000003629 0.000002673 0.000002647 14 1 0.000000272 0.000000976 0.000007108 15 1 0.000004171 -0.000000060 -0.000003151 16 1 0.000000365 -0.000003207 -0.000008466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058156 RMS 0.000014157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048093 RMS 0.000008209 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 0.05233 0.05358 0.09035 0.09110 Eigenvalues --- 0.12725 0.13162 0.14818 0.15818 0.16000 Eigenvalues --- 0.16000 0.16000 0.16038 0.20200 0.21990 Eigenvalues --- 0.22000 0.24483 0.26391 0.28519 0.30289 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 0.697061000.000001000.000001000.00000 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=-1.95865036D-08. Quartic linear search produced a step of -0.03336. Iteration 1 RMS(Cart)= 0.00008545 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 2.93926 -0.00005 0.00001 -0.00019 -0.00018 2.93908 R2 2.85316 0.00001 0.00000 0.00006 0.00006 2.85321 R3 2.04962 0.00000 0.00000 0.00000 0.00000 2.04963 R4 2.05078 0.00000 -0.00001 0.00000 -0.00001 2.05077 R5 2.85316 0.00001 0.00000 0.00006 0.00006 2.85321 R6 2.05078 0.00000 -0.00001 0.00000 -0.00001 2.05077 R7 2.04962 0.00000 0.00000 0.00000 0.00000 2.04963 R8 2.48768 -0.00002 0.00000 -0.00002 -0.00002 2.48766 R9 2.03275 0.00000 0.00000 0.00000 -0.00001 2.03275 R10 2.48768 -0.00002 0.00000 -0.00002 -0.00002 2.48766 R11 2.03275 0.00000 0.00000 0.00000 -0.00001 2.03275 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 2.02850 0.00000 0.00000 -0.00001 -0.00001 2.02849 R15 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 A1 1.96151 0.00000 -0.00001 0.00002 0.00001 1.96153 A2 1.89842 0.00000 -0.00001 0.00002 0.00000 1.89842 A3 1.89027 0.00000 -0.00001 0.00005 0.00004 1.89031 A4 1.91025 0.00000 0.00001 -0.00002 -0.00001 1.91024 A5 1.91761 -0.00001 0.00001 -0.00007 -0.00006 1.91755 A6 1.88406 0.00000 0.00002 0.00000 0.00001 1.88408 A7 1.96151 0.00000 -0.00001 0.00002 0.00001 1.96153 A8 1.89027 0.00000 -0.00001 0.00005 0.00004 1.89031 A9 1.89842 0.00000 -0.00001 0.00002 0.00000 1.89842 A10 1.91761 -0.00001 0.00001 -0.00006 -0.00006 1.91755 A11 1.91025 0.00000 0.00001 -0.00002 -0.00001 1.91024 A12 1.88406 0.00000 0.00002 0.00000 0.00001 1.88408 A13 2.17170 -0.00001 -0.00002 -0.00003 -0.00005 2.17165 A14 2.02518 0.00001 0.00002 0.00003 0.00005 2.02523 A15 2.08627 0.00000 0.00000 0.00000 0.00000 2.08627 A16 2.17170 -0.00001 -0.00002 -0.00003 -0.00005 2.17165 A17 2.02518 0.00001 0.00002 0.00003 0.00005 2.02523 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 2.12703 -0.00001 0.00000 -0.00003 -0.00004 2.12699 A23 2.12668 0.00000 -0.00001 -0.00001 -0.00001 2.12666 A24 2.02947 0.00001 0.00001 0.00004 0.00005 2.02952 D1 1.11105 0.00000 -0.00009 0.00014 0.00004 1.11109 D2 -1.01064 0.00000 -0.00009 0.00017 0.00008 -1.01056 D3 -3.05410 0.00000 -0.00010 0.00014 0.00004 -3.05406 D4 -3.05410 0.00000 -0.00010 0.00014 0.00004 -3.05406 D5 1.10739 0.00000 -0.00010 0.00017 0.00007 1.10747 D6 -0.93606 0.00000 -0.00011 0.00014 0.00004 -0.93603 D7 -1.01064 0.00000 -0.00009 0.00017 0.00008 -1.01056 D8 -3.13233 0.00000 -0.00009 0.00021 0.00011 -3.13222 D9 1.10739 0.00000 -0.00010 0.00017 0.00007 1.10747 D10 1.90998 0.00000 -0.00007 0.00001 -0.00006 1.90992 D11 -1.22230 0.00000 -0.00007 0.00012 0.00005 -1.22225 D12 -0.20128 0.00000 -0.00006 -0.00001 -0.00006 -0.20134 D13 2.94963 0.00000 -0.00006 0.00010 0.00004 2.94967 D14 -2.26719 0.00000 -0.00008 0.00004 -0.00004 -2.26723 D15 0.88372 0.00000 -0.00008 0.00015 0.00006 0.88379 D16 1.90998 0.00000 -0.00007 0.00001 -0.00006 1.90992 D17 -1.22230 0.00000 -0.00007 0.00012 0.00004 -1.22225 D18 -2.26719 0.00000 -0.00008 0.00004 -0.00004 -2.26723 D19 0.88372 0.00000 -0.00008 0.00015 0.00006 0.88379 D20 -0.20128 0.00000 -0.00006 -0.00001 -0.00006 -0.20134 D21 2.94963 0.00000 -0.00006 0.00010 0.00004 2.94967 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 -3.12777 0.00000 -0.00001 -0.00010 -0.00011 -3.12788 D27 0.01761 0.00000 0.00001 0.00002 0.00002 0.01763 D28 0.00420 -0.00001 -0.00001 -0.00021 -0.00022 0.00398 D29 -3.13361 0.00000 0.00001 -0.00009 -0.00008 -3.13369 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000232 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-1.021621D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5554 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5098 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0846 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0852 -DE/DX = 0.0 ! ! R5 R(2,4) 1.5098 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0852 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0846 -DE/DX = 0.0 ! ! R8 R(3,5) 1.3164 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0757 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3164 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0757 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0748 -DE/DX = 0.0 ! ! R13 R(5,16) 1.0734 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,13) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.3865 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.7714 -DE/DX = 0.0 ! ! A3 A(2,1,8) 108.3044 -DE/DX = 0.0 ! ! A4 A(3,1,7) 109.4492 -DE/DX = 0.0 ! ! A5 A(3,1,8) 109.8707 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9489 -DE/DX = 0.0 ! ! A7 A(1,2,4) 112.3865 -DE/DX = 0.0 ! ! A8 A(1,2,9) 108.3044 -DE/DX = 0.0 ! ! A9 A(1,2,10) 108.7714 -DE/DX = 0.0 ! ! A10 A(4,2,9) 109.8707 -DE/DX = 0.0 ! ! A11 A(4,2,10) 109.4492 -DE/DX = 0.0 ! ! A12 A(9,2,10) 107.9489 -DE/DX = 0.0 ! ! A13 A(1,3,5) 124.4292 -DE/DX = 0.0 ! ! A14 A(1,3,14) 116.0345 -DE/DX = 0.0 ! ! A15 A(5,3,14) 119.5342 -DE/DX = 0.0 ! ! A16 A(2,4,6) 124.4292 -DE/DX = 0.0 ! ! A17 A(2,4,11) 116.0345 -DE/DX = 0.0 ! ! A18 A(6,4,11) 119.5342 -DE/DX = 0.0 ! ! A19 A(3,5,15) 121.8495 -DE/DX = 0.0 ! ! A20 A(3,5,16) 121.8698 -DE/DX = 0.0 ! ! A21 A(15,5,16) 116.2803 -DE/DX = 0.0 ! ! A22 A(4,6,12) 121.8698 -DE/DX = 0.0 ! ! A23 A(4,6,13) 121.8495 -DE/DX = 0.0 ! ! A24 A(12,6,13) 116.2803 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 63.6585 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) -57.9055 -DE/DX = 0.0 ! ! D3 D(3,1,2,10) -174.987 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) -174.987 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) 63.449 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) -53.6325 -DE/DX = 0.0 ! ! D7 D(8,1,2,4) -57.9055 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) -179.4695 -DE/DX = 0.0 ! ! D9 D(8,1,2,10) 63.449 -DE/DX = 0.0 ! ! D10 D(2,1,3,5) 109.4335 -DE/DX = 0.0 ! ! D11 D(2,1,3,14) -70.0325 -DE/DX = 0.0 ! ! D12 D(7,1,3,5) -11.5326 -DE/DX = 0.0 ! ! D13 D(7,1,3,14) 169.0014 -DE/DX = 0.0 ! ! D14 D(8,1,3,5) -129.9004 -DE/DX = 0.0 ! ! D15 D(8,1,3,14) 50.6336 -DE/DX = 0.0 ! ! D16 D(1,2,4,6) 109.4335 -DE/DX = 0.0 ! ! D17 D(1,2,4,11) -70.0324 -DE/DX = 0.0 ! ! D18 D(9,2,4,6) -129.9004 -DE/DX = 0.0 ! ! D19 D(9,2,4,11) 50.6336 -DE/DX = 0.0 ! ! D20 D(10,2,4,6) -11.5326 -DE/DX = 0.0 ! ! D21 D(10,2,4,11) 169.0015 -DE/DX = 0.0 ! ! D22 D(1,3,5,15) 1.0089 -DE/DX = 0.0 ! ! D23 D(1,3,5,16) -179.2079 -DE/DX = 0.0 ! ! D24 D(14,3,5,15) -179.5426 -DE/DX = 0.0 ! ! D25 D(14,3,5,16) 0.2406 -DE/DX = 0.0 ! ! D26 D(2,4,6,12) -179.2079 -DE/DX = 0.0 ! ! D27 D(2,4,6,13) 1.0089 -DE/DX = 0.0 ! ! D28 D(11,4,6,12) 0.2406 -DE/DX = 0.0 ! ! D29 D(11,4,6,13) -179.5426 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963855 1.373415 -0.321511 2 6 0 0.526786 1.139119 0.055763 3 6 0 -1.901476 0.485946 0.461327 4 6 0 0.993587 -0.255882 -0.284296 5 6 0 -2.717126 0.911879 1.402748 6 6 0 1.837902 -0.542846 -1.252676 7 1 0 -1.211545 2.412980 -0.136189 8 1 0 -1.079959 1.186264 -1.384152 9 1 0 0.640996 1.317091 1.120184 10 1 0 1.138270 1.863185 -0.471689 11 1 0 0.585970 -1.049699 0.316374 12 1 0 2.132708 -1.552529 -1.466900 13 1 0 2.273094 0.221259 -1.870661 14 1 0 -1.873659 -0.561451 0.217837 15 1 0 -2.780410 1.950726 1.670977 16 1 0 -3.358461 0.241635 1.942864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555391 0.000000 3 C 1.509825 2.547072 0.000000 4 C 2.547072 1.509825 3.080204 0.000000 5 C 2.502008 3.519797 1.316426 4.240186 0.000000 6 C 3.519797 2.502008 4.240186 1.316426 5.469532 7 H 1.084615 2.163645 2.132251 3.465165 2.624578 8 H 1.085224 2.158056 2.138020 2.754826 3.243827 9 H 2.158056 1.085224 2.754826 2.138020 3.394264 10 H 2.163645 1.084615 3.465165 2.132251 4.391193 11 H 2.946242 2.205073 2.926877 1.075686 3.992298 12 H 4.411550 3.484603 4.914070 2.092234 6.150535 13 H 3.768975 2.757384 4.789078 2.093169 6.007866 14 H 2.205073 2.946242 1.075686 2.926877 2.070302 15 H 2.757384 3.768975 2.093169 4.789078 1.074781 16 H 3.484603 4.411550 2.092234 4.914070 1.073434 6 7 8 9 10 6 C 0.000000 7 H 4.391193 0.000000 8 H 3.394264 1.754867 0.000000 9 H 3.243827 2.492259 3.041464 0.000000 10 H 2.624578 2.436486 2.492259 1.754867 0.000000 11 H 2.070302 3.927597 3.265983 2.500167 3.067730 12 H 1.073434 5.355379 4.222448 4.141610 3.694110 13 H 1.074781 4.467073 3.522909 3.579071 2.437389 14 H 3.992298 3.067730 2.500167 3.265983 3.927597 15 H 6.007866 2.437389 3.579071 3.522909 4.467073 16 H 6.150535 3.694110 4.141609 4.222448 5.355379 11 12 13 14 15 11 H 0.000000 12 H 2.413566 0.000000 13 H 3.040533 1.824570 0.000000 14 H 2.509556 4.457752 4.708505 0.000000 15 H 4.708504 6.801308 6.408756 3.040533 0.000000 16 H 4.457752 6.708089 6.801308 2.413567 1.824570 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 0.597690 0.747610 0.497571 2 6 0 -0.597690 0.747610 -0.497571 3 6 0 1.510674 -0.438497 0.299628 4 6 0 -1.510674 -0.438497 -0.299628 5 6 0 2.727656 -0.366281 -0.197078 6 6 0 -2.727656 -0.366281 0.197078 7 1 0 1.162332 1.664097 0.364829 8 1 0 0.200444 0.742840 1.507464 9 1 0 -0.200444 0.742840 -1.507464 10 1 0 -1.162332 1.664097 -0.364829 11 1 0 -1.110222 -1.395300 -0.584701 12 1 0 -3.337606 -1.239270 0.331661 13 1 0 -3.167113 0.570640 0.487270 14 1 0 1.110222 -1.395300 0.584701 15 1 0 3.167113 0.570640 -0.487270 16 1 0 3.337606 -1.239269 -0.331661 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9373070 1.6562493 1.5526028 ********************************************************************** 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 -- -11.17195 -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 0.249731 0.269551 -0.089707 -0.081020 0.000613 2 C 0.249731 5.452892 -0.089707 0.269551 0.000613 -0.081020 3 C 0.269551 -0.089707 5.292903 0.000237 0.541330 0.000114 4 C -0.089707 0.269551 0.000237 5.292903 0.000114 0.541330 5 C -0.081020 0.000613 0.541330 0.000114 5.196539 0.000000 6 C 0.000613 -0.081020 0.000114 0.541330 0.000000 5.196539 7 H 0.391613 -0.039381 -0.050739 0.003775 0.001130 -0.000035 8 H 0.382226 -0.048024 -0.046026 -0.000134 0.001475 0.001358 9 H -0.048024 0.382226 -0.000134 -0.046026 0.001358 0.001475 10 H -0.039381 0.391613 0.003775 -0.050739 -0.000035 0.001130 11 H -0.000601 -0.038327 0.001726 0.398313 0.000110 -0.041778 12 H -0.000067 0.002588 0.000002 -0.051304 0.000000 0.396482 13 H 0.000052 -0.001877 0.000000 -0.054863 0.000000 0.399736 14 H -0.038327 -0.000601 0.398313 0.001726 -0.041778 0.000110 15 H -0.001877 0.000052 -0.054863 0.000000 0.399736 0.000000 16 H 0.002588 -0.000067 -0.051304 0.000002 0.396482 0.000000 7 8 9 10 11 12 1 C 0.391613 0.382226 -0.048024 -0.039381 -0.000601 -0.000067 2 C -0.039381 -0.048024 0.382226 0.391613 -0.038327 0.002588 3 C -0.050739 -0.046026 -0.000134 0.003775 0.001726 0.000002 4 C 0.003775 -0.000134 -0.046026 -0.050739 0.398313 -0.051304 5 C 0.001130 0.001475 0.001358 -0.000035 0.000110 0.000000 6 C -0.000035 0.001358 0.001475 0.001130 -0.041778 0.396482 7 H 0.496399 -0.022054 -0.000590 -0.002238 -0.000032 0.000001 8 H -0.022054 0.503026 0.003400 -0.000590 0.000242 -0.000012 9 H -0.000590 0.003400 0.503026 -0.022054 -0.000702 -0.000060 10 H -0.002238 -0.000590 -0.022054 0.496399 0.002160 0.000060 11 H -0.000032 0.000242 -0.000702 0.002160 0.454066 -0.001997 12 H 0.000001 -0.000012 -0.000060 0.000060 -0.001997 0.466162 13 H -0.000002 0.000085 0.000056 0.002309 0.002280 -0.021696 14 H 0.002160 -0.000702 0.000242 -0.000032 0.000276 -0.000002 15 H 0.002309 0.000056 0.000085 -0.000002 0.000000 0.000000 16 H 0.000060 -0.000060 -0.000012 0.000001 -0.000002 0.000000 13 14 15 16 1 C 0.000052 -0.038327 -0.001877 0.002588 2 C -0.001877 -0.000601 0.000052 -0.000067 3 C 0.000000 0.398313 -0.054863 -0.051304 4 C -0.054863 0.001726 0.000000 0.000002 5 C 0.000000 -0.041778 0.399736 0.396482 6 C 0.399736 0.000110 0.000000 0.000000 7 H -0.000002 0.002160 0.002309 0.000060 8 H 0.000085 -0.000702 0.000056 -0.000060 9 H 0.000056 0.000242 0.000085 -0.000012 10 H 0.002309 -0.000032 -0.000002 0.000001 11 H 0.002280 0.000276 0.000000 -0.000002 12 H -0.021696 -0.000002 0.000000 0.000000 13 H 0.469893 0.000000 0.000000 0.000000 14 H 0.000000 0.454066 0.002280 -0.001997 15 H 0.000000 0.002280 0.469893 -0.021696 16 H 0.000000 -0.001997 -0.021696 0.466162 Mulliken atomic charges: 1 1 C -0.450261 2 C -0.450261 3 C -0.215178 4 C -0.215178 5 C -0.416055 6 C -0.416055 7 H 0.217625 8 H 0.225733 9 H 0.225733 10 H 0.217625 11 H 0.224267 12 H 0.209843 13 H 0.204026 14 H 0.224267 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 C -0.006902 3 C 0.009088 4 C 0.009088 5 C -0.002186 6 C -0.002186 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 815.8909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1281 Z= 0.0000 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8383 YY= -36.5658 ZZ= -41.5250 XY= 0.0000 XZ= -2.1787 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1381 YY= 2.4106 ZZ= -2.5487 XY= 0.0000 XZ= -2.1787 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.6796 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.4875 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.2949 YYZ= 0.0000 XYZ= -0.7463 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.4312 YYYY= -147.2969 ZZZZ= -92.3542 XXXY= 0.0000 XXXZ= -35.2145 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.2371 ZZZY= 0.0000 XXYY= -156.3826 XXZZ= -180.4314 YYZZ= -42.6999 XXYZ= 0.0000 YYXZ= -1.9396 ZZXY= 0.0000 N-N= 2.164651256079D+02 E-N=-9.711170896287D+02 KE= 2.312813424539D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|16-Mar-2011|0||# opt hf/3-21g geom=connectivity||Optimisation of Gauche Conformation||0,1|C,-0.9638 55335,1.3734154718,-0.3215110973|C,0.5267858818,1.139119178,0.05576251 39|C,-1.9014764437,0.4859455459,0.4613274525|C,0.993586924,-0.25588246 18,-0.2842957622|C,-2.7171260509,0.9118785725,1.4027482559|C,1.8379024 116,-0.5428463579,-1.2526755586|H,-1.211544517,2.4129802478,-0.1361890 677|H,-1.0799593931,1.1862639563,-1.3841520972|H,0.6409964602,1.317091 3464,1.1201842246|H,1.1382704275,1.8631846417,-0.4716888695|H,0.585970 3723,-1.0496989004,0.3163743617|H,2.1327078677,-1.5525289594,-1.466900 2248|H,2.2730935357,0.2212589192,-1.8706612659|H,-1.8736591438,-0.5614 506562,0.2178366292|H,-2.7804104542,1.9507256236,1.670976538|H,-3.3584 610531,0.2416354327,1.9428639574||Version=IA32W-G03RevE.01|State=1-A|H F=-231.6915303|RMSD=5.690e-009|RMSF=1.416e-005|Thermal=0.|Dipole=0.010 0059,0.0485086,-0.0094105|PG=C01 [X(C6H10)]||@ IT IS BETTER TO THINK YOU ARE HALF DRY THAN TO KNOW YOU ARE ALL WET. -- SNOOPY Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 16 10:40:20 2011.