Process 0 of 1 is on dellman.q-chem.com - thread support 1 initial socket setup ...start initial socket setup ...done now start server 0 ... cmd = /usr/bin/ssh dellman /home/emil/3.2_test/bin/get_hostid 1011098703 > /scr/emil/scratch2/qchem30825/lic.dat Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko,S. V. Levchenko, D. P. O'Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khaliullin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, M. Head-Gordon, Q-Chem, Version 3.1, Q-Chem, Inc., Pittsburgh, PA (2007). Additional authors for Version 3.1: Z. Gan, Y. Zhao, N. E. Schultz, D. Truhlar, E. Epifanovsky and M. Oana. Additional authors for Version 3.2: R. Baer, B. R. Brooks, D. Casanova, J.-D. Chai, C.-L. Cheng, C. Cramer, D. Crittenden, A. Ghysels, G. Hawkins, E. G. Hohenstein, C. Kelley, W. Kurlancheek, D. Liotard, E. Livshits, P. Manohar, A. Marenich, D. Neuhauser, R. Olson, M. A. Rohrdanz, K. S. Thanthiriwatte, A. J. W. Thom, V. Vanovschi, C. F. Williams, Q. Wu and Z.-Q. You. Intel X86 EM64T Linux Version Q-chem begins on Tue Feb 3 15:14:36 2009 Parallel job on 1 processors Processing $rem in /home/emil/3.2_test/config/preferences. theFileMan(): MAXOPENFILES=974 MAX_SUB_FILE_NUM=16 Maximum size of a physical file is 2.0 GB, maximum size of a tmp-file is 32.0 GB -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment Test of wB97X-D functional (long-range corrected hybrid functional with damped dispersion correction) Geometry optimization of methane_dimer, followed by single-point calculations with a larger basis set. Ref1: J.-D. Chai and M. Head-Gordon, Phys. Chem. Chem. Phys. 10, 6615 (2008). Ref2: J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008). Ref3: S. Grimme, J. Comput. Chem. 27, 1787 (2006). $end $molecule 0 1 C 0.000000 -0.000323 1.755803 H -0.887097 0.510784 1.390695 H 0.887097 0.510784 1.390695 H 0.000000 -1.024959 1.393014 H 0.000000 0.001084 2.842908 C 0.000000 0.000323 -1.755803 H 0.000000 -0.001084 -2.842908 H -0.887097 -0.510784 -1.390695 H 0.887097 -0.510784 -1.390695 H 0.000000 1.024959 -1.393014 $end $rem jobtype opt exchange omegaB97X-D basis 6-31G* $end -------------------------------------------------------------- Writing REM_CC_EA 0 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C 1.755803 -0.000099 0.000000 2 H 1.390572 -0.511119 -0.887097 3 H 1.390572 -0.511119 0.887097 4 H 1.393261 1.024624 0.000000 5 H 2.842908 -0.001768 0.000000 6 C -1.755803 0.000099 0.000000 7 H -2.842908 0.001768 0.000000 8 H -1.390572 0.511119 -0.887097 9 H -1.390572 0.511119 0.887097 10 H -1.393261 -1.024624 0.000000 ---------------------------------------------------- Molecular Point Group C2h NOp = 4 Largest Abelian Subgroup C2h NOp = 4 Nuclear Repulsion Energy = 41.8564658621 hartrees There are 10 alpha and 10 beta electrons Requested basis set is 6-31G(d) There are 24 shells and 46 basis functions Total QAlloc Memory Limit 2000 MB Mega-Array Size 61 MB MEM_STATIC part 62 MB A cutoff of 1.0D-11 yielded 292 shell pairs There are 1107 function pairs Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 1.60E-02 Multipole matrices computed through 2nd order Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000012 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational Long-range correction will be applied Short-range Coulomb attenuation parameter = 0.2 A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.2220 Hartree-Fock(LRC) + 1.0000 wB97X-D(LRC) Correlation: 1.0000 wB97X-D Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -80.9649940621 1.03E-01 2 -80.9636668652 1.27E-02 3 -80.9857335288 8.80E-03 4 -81.0052510485 1.60E-04 5 -81.0052656684 2.75E-05 6 -81.0052660243 3.87E-06 7 -81.0052662007 1.90E-07 8 -81.0052661299 3.98E-08 9 -81.0052661296 3.45E-09 Convergence criterion met --------------------------------------- SCF time: CPU 9.08 s wall 7.61 s Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Restricted -- Occupied -- -10.272 -10.272 -0.792 -0.785 -0.482 -0.477 -0.477 -0.469 1 Bu 1 Ag 2 Ag 2 Bu 3 Ag 1 Au 3 Bu 4 Ag -0.469 -0.464 1 Bg 4 Bu -- Virtual -- 0.177 0.244 0.250 0.252 0.252 0.274 0.274 0.277 5 Ag 5 Bu 6 Ag 2 Au 6 Bu 7 Ag 2 Bg 7 Bu 0.533 0.612 0.612 0.634 0.634 0.807 0.990 0.991 8 Ag 8 Bu 3 Au 3 Bg 9 Ag 9 Bu 4 Au 10 Bu 0.995 1.011 1.024 1.025 1.043 1.130 1.157 1.255 10 Ag 11 Bu 11 Ag 4 Bg 12 Ag 12 Bu 13 Ag 13 Bu 1.740 1.740 1.740 1.740 2.333 2.337 2.337 2.357 5 Au 14 Bu 5 Bg 14 Ag 15 Ag 6 Au 15 Bu 6 Bg 2.358 2.398 4.267 4.314 16 Ag 16 Bu 17 Ag 17 Bu Beta MOs, Restricted -- Occupied -- -10.272 -10.272 -0.792 -0.785 -0.482 -0.477 -0.477 -0.469 1 Bu 1 Ag 2 Ag 2 Bu 3 Ag 1 Au 3 Bu 4 Ag -0.469 -0.464 1 Bg 4 Bu -- Virtual -- 0.177 0.244 0.250 0.252 0.252 0.274 0.274 0.277 5 Ag 5 Bu 6 Ag 2 Au 6 Bu 7 Ag 2 Bg 7 Bu 0.533 0.612 0.612 0.634 0.634 0.807 0.990 0.991 8 Ag 8 Bu 3 Au 3 Bg 9 Ag 9 Bu 4 Au 10 Bu 0.995 1.011 1.024 1.025 1.043 1.130 1.157 1.255 10 Ag 11 Bu 11 Ag 4 Bg 12 Ag 12 Bu 13 Ag 13 Bu 1.740 1.740 1.740 1.740 2.333 2.337 2.337 2.357 5 Au 14 Bu 5 Bg 14 Ag 15 Ag 6 Au 15 Bu 6 Bg 2.358 2.398 4.267 4.314 16 Ag 16 Bu 17 Ag 17 Bu -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.692906 2 H 0.173359 3 H 0.173359 4 H 0.173510 5 H 0.172679 6 C -0.692906 7 H 0.172679 8 H 0.173359 9 H 0.173359 10 H 0.173510 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 0.0000 Tot 0.0000 Quadrupole Moments (Debye-Ang) XX -16.4659 XY 0.0037 YY -16.4069 XZ 0.0000 YZ 0.0000 ZZ -16.4029 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ 0.0000 YZZ 0.0000 ZZZ 0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -320.8600 XXXY -0.0166 XXYY -63.8595 XYYY 1.4526 YYYY -29.5543 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -63.8622 XYZZ -1.4303 YYZZ -9.8582 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -29.5692 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of AOints 1 2 3 4 5 6 1 -1.6293705 0.6612867 0.6612867 0.6555766 -2.5436271 1.6293704 2 0.0041791 1.2386089 1.2386089 -2.4844537 0.0032805 -0.0041791 3 -0.0000000 2.1516660 -2.1516660 -0.0000000 0.0000000 -0.0000000 7 8 9 10 1 2.5436272 -0.6612867 -0.6612867 -0.6555766 2 -0.0032805 -1.2386089 -1.2386089 2.4844537 3 -0.0000000 2.1516660 -2.1516660 0.0000000 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0008498 0.0015152 0.0015152 0.0015394 -0.0036753 0.0008498 2 0.0003307 0.0015027 0.0015027 -0.0033577 0.0000214 -0.0003307 3 0.0000000 0.0032240 -0.0032240 -0.0000000 0.0000000 0.0000000 7 8 9 10 1 0.0036753 -0.0015152 -0.0015152 -0.0015394 2 -0.0000214 -0.0015027 -0.0015027 0.0033577 3 0.0000000 0.0032240 -0.0032240 -0.0000000 Max gradient component = 3.675E-03 RMS gradient = 1.964E-03 Gradient time: CPU 2.17 s wall 2.01 s ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 1 Coordinates (Angstroms) ATOM X Y Z 1 C 1.755803 -0.000099 0.000000 2 H 1.390572 -0.511119 -0.887097 3 H 1.390572 -0.511119 0.887097 4 H 1.393261 1.024624 0.000000 5 H 2.842908 -0.001768 0.000000 6 C -1.755803 0.000099 0.000000 7 H -2.842908 0.001768 0.000000 8 H -1.390572 0.511119 -0.887097 9 H -1.390572 0.511119 0.887097 10 H -1.393261 -1.024624 0.000000 Point Group: c2h Number of degrees of freedom: 8 Energy is -81.005266130 Attempting to Generate Delocalized Internal Coordinates 8 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.010330 0.023963 0.044546 0.063875 0.077425 0.254622 0.295695 0.351492 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00032224 Step Taken. Stepsize is 0.035313 Maximum Tolerance Cnvgd? Gradient 0.007845 0.000300 NO Displacement 0.024169 0.001200 NO Energy change ********* 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.033904 Writing REM_CC_EA 10 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C 1.759190 -0.000452 0.000000 2 H 1.390672 -0.512593 -0.891955 3 H 1.390672 -0.512593 0.891955 4 H 1.393485 1.028878 0.000000 5 H 2.851823 -0.002153 0.000000 6 C -1.759190 0.000452 0.000000 7 H -2.851823 0.002153 0.000000 8 H -1.390672 0.512593 -0.891955 9 H -1.390672 0.512593 0.891955 10 H -1.393485 -1.028878 0.000000 ---------------------------------------------------- Molecular Point Group C2h NOp = 4 Largest Abelian Subgroup C2h NOp = 4 Nuclear Repulsion Energy = 41.6941587778 hartrees There are 10 alpha and 10 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000000012 hartrees Requested basis set is 6-31G(d) There are 24 shells and 46 basis functions A cutoff of 1.0D-11 yielded 292 shell pairs There are 1107 function pairs Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 1.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range correction will be applied Short-range Coulomb attenuation parameter = 0.2 A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.2220 Hartree-Fock(LRC) + 1.0000 wB97X-D(LRC) Correlation: 1.0000 wB97X-D Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -80.9922151326 5.30E-04 2 -81.0054229336 9.53E-05 3 -81.0054257938 6.00E-05 4 -81.0054266416 8.64E-06 5 -81.0054266661 1.32E-06 6 -81.0054266666 1.83E-07 7 -81.0054266669 2.95E-08 8 -81.0054266669 1.37E-09 Convergence criterion met --------------------------------------- SCF time: CPU 9.12 s wall 7.95 s Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Restricted -- Occupied -- -10.275 -10.275 -0.790 -0.783 -0.481 -0.476 -0.475 -0.468 1 Bu 1 Ag 2 Ag 2 Bu 3 Ag 1 Au 3 Bu 1 Bg -0.467 -0.464 4 Ag 4 Bu -- Virtual -- 0.175 0.242 0.248 0.250 0.251 0.271 0.272 0.275 5 Ag 5 Bu 6 Ag 2 Au 6 Bu 7 Ag 2 Bg 7 Bu 0.534 0.613 0.614 0.636 0.636 0.806 0.986 0.986 8 Ag 8 Bu 3 Au 9 Ag 3 Bg 9 Bu 4 Au 10 Bu 0.991 1.007 1.020 1.021 1.034 1.123 1.156 1.252 10 Ag 11 Bu 11 Ag 4 Bg 12 Ag 12 Bu 13 Ag 13 Bu 1.741 1.741 1.741 1.741 2.325 2.329 2.330 2.349 5 Au 5 Bg 14 Bu 14 Ag 15 Ag 6 Au 15 Bu 6 Bg 2.351 2.389 4.263 4.310 16 Ag 16 Bu 17 Ag 17 Bu Beta MOs, Restricted -- Occupied -- -10.275 -10.275 -0.790 -0.783 -0.481 -0.476 -0.475 -0.468 1 Bu 1 Ag 2 Ag 2 Bu 3 Ag 1 Au 3 Bu 1 Bg -0.467 -0.464 4 Ag 4 Bu -- Virtual -- 0.175 0.242 0.248 0.250 0.251 0.271 0.272 0.275 5 Ag 5 Bu 6 Ag 2 Au 6 Bu 7 Ag 2 Bg 7 Bu 0.534 0.613 0.614 0.636 0.636 0.806 0.986 0.986 8 Ag 8 Bu 3 Au 9 Ag 3 Bg 9 Bu 4 Au 10 Bu 0.991 1.007 1.020 1.021 1.034 1.123 1.156 1.252 10 Ag 11 Bu 11 Ag 4 Bg 12 Ag 12 Bu 13 Ag 13 Bu 1.741 1.741 1.741 1.741 2.325 2.329 2.330 2.349 5 Au 5 Bg 14 Bu 14 Ag 15 Ag 6 Au 15 Bu 6 Bg 2.351 2.389 4.263 4.310 16 Ag 16 Bu 17 Ag 17 Bu -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.690425 2 H 0.172704 3 H 0.172704 4 H 0.172856 5 H 0.172160 6 C -0.690425 7 H 0.172160 8 H 0.172704 9 H 0.172704 10 H 0.172856 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 0.0000 Tot 0.0000 Quadrupole Moments (Debye-Ang) XX -16.4954 XY 0.0056 YY -16.4512 XZ 0.0000 YZ 0.0000 ZZ -16.4301 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ 0.0000 YZZ 0.0000 ZZZ 0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -322.2786 XXXY -0.0061 XXYY -64.3179 XYYY 1.4943 YYYY -29.7812 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -64.2911 XYZZ -1.4471 YYZZ -9.9387 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -29.8073 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of AOints 1 2 3 4 5 6 1 -1.6395563 0.6657965 0.6657965 0.6612269 -2.5407170 1.6395563 2 0.0139767 1.2290984 1.2290984 -2.4751062 0.0032983 -0.0139767 3 -0.0000000 2.1492761 -2.1492761 0.0000000 -0.0000000 -0.0000000 7 8 9 10 1 2.5407170 -0.6657965 -0.6657965 -0.6612269 2 -0.0032983 -1.2290984 -1.2290984 2.4751062 3 0.0000000 2.1492761 -2.1492761 0.0000000 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0003840 0.0001140 0.0001140 0.0000740 0.0001448 0.0003840 2 0.0001736 -0.0000940 -0.0000940 0.0000019 0.0000124 -0.0001736 3 0.0000000 0.0000457 -0.0000457 -0.0000000 -0.0000000 0.0000000 7 8 9 10 1 -0.0001448 -0.0001140 -0.0001140 -0.0000740 2 -0.0000124 0.0000940 0.0000940 -0.0000019 3 0.0000000 0.0000457 -0.0000457 -0.0000000 Max gradient component = 3.840E-04 RMS gradient = 1.296E-04 Gradient time: CPU 2.08 s wall 1.95 s Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 2 Coordinates (Angstroms) ATOM X Y Z 1 C 1.759190 -0.000452 0.000000 2 H 1.390672 -0.512593 -0.891955 3 H 1.390672 -0.512593 0.891955 4 H 1.393485 1.028878 0.000000 5 H 2.851823 -0.002153 0.000000 6 C -1.759190 0.000452 0.000000 7 H -2.851823 0.002153 0.000000 8 H -1.390672 0.512593 -0.891955 9 H -1.390672 0.512593 0.891955 10 H -1.393485 -1.028878 0.000000 Point Group: c2h Number of degrees of freedom: 8 Energy is -81.005426667 Hessian Updated using BFGS Update 8 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.010345 0.023879 0.044402 0.063416 0.077384 0.254626 0.293064 0.358865 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = 0.00000000 Step Taken. Stepsize is 0.005586 Maximum Tolerance Cnvgd? Gradient 0.000178 0.000300 YES Displacement 0.003235 0.001200 NO Energy change -0.000161 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.002682 Writing REM_CC_EA 10 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C 1.759120 -0.000540 0.000000 2 H 1.390216 -0.512183 -0.892155 3 H 1.390216 -0.512183 0.892155 4 H 1.393294 1.028797 0.000000 5 H 2.851550 -0.002364 0.000000 6 C -1.759120 0.000540 0.000000 7 H -2.851550 0.002364 0.000000 8 H -1.390216 0.512183 -0.892155 9 H -1.390216 0.512183 0.892155 10 H -1.393294 -1.028797 0.000000 ---------------------------------------------------- Molecular Point Group C2h NOp = 4 Largest Abelian Subgroup C2h NOp = 4 Nuclear Repulsion Energy = 41.6958945471 hartrees There are 10 alpha and 10 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000000012 hartrees Requested basis set is 6-31G(d) There are 24 shells and 46 basis functions A cutoff of 1.0D-11 yielded 292 shell pairs There are 1107 function pairs Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 1.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range correction will be applied Short-range Coulomb attenuation parameter = 0.2 A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.2220 Hartree-Fock(LRC) + 1.0000 wB97X-D(LRC) Correlation: 1.0000 wB97X-D Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -81.0054482875 2.16E-05 2 -81.0054273562 4.55E-06 3 -81.0054273641 1.16E-06 4 -81.0054273645 1.55E-07 5 -81.0054273645 2.94E-08 6 -81.0054273643 1.46E-08 7 -81.0054273644 2.19E-09 Convergence criterion met --------------------------------------- SCF time: CPU 8.06 s wall 6.88 s Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Restricted -- Occupied -- -10.275 -10.275 -0.790 -0.783 -0.481 -0.476 -0.475 -0.468 1 Bu 1 Ag 2 Ag 2 Bu 3 Ag 1 Au 3 Bu 1 Bg -0.467 -0.464 4 Ag 4 Bu -- Virtual -- 0.175 0.242 0.248 0.250 0.250 0.271 0.272 0.275 5 Ag 5 Bu 6 Ag 2 Au 6 Bu 7 Ag 2 Bg 7 Bu 0.534 0.613 0.614 0.636 0.636 0.806 0.986 0.986 8 Ag 8 Bu 3 Au 9 Ag 3 Bg 9 Bu 4 Au 10 Bu 0.991 1.007 1.020 1.021 1.034 1.124 1.156 1.252 10 Ag 11 Bu 11 Ag 4 Bg 12 Ag 12 Bu 13 Ag 13 Bu 1.741 1.741 1.741 1.741 2.325 2.329 2.330 2.349 5 Au 5 Bg 14 Bu 14 Ag 15 Ag 6 Au 15 Bu 6 Bg 2.351 2.389 4.263 4.310 16 Ag 16 Bu 17 Ag 17 Bu Beta MOs, Restricted -- Occupied -- -10.275 -10.275 -0.790 -0.783 -0.481 -0.476 -0.475 -0.468 1 Bu 1 Ag 2 Ag 2 Bu 3 Ag 1 Au 3 Bu 1 Bg -0.467 -0.464 4 Ag 4 Bu -- Virtual -- 0.175 0.242 0.248 0.250 0.250 0.271 0.272 0.275 5 Ag 5 Bu 6 Ag 2 Au 6 Bu 7 Ag 2 Bg 7 Bu 0.534 0.613 0.614 0.636 0.636 0.806 0.986 0.986 8 Ag 8 Bu 3 Au 9 Ag 3 Bg 9 Bu 4 Au 10 Bu 0.991 1.007 1.020 1.021 1.034 1.124 1.156 1.252 10 Ag 11 Bu 11 Ag 4 Bg 12 Ag 12 Bu 13 Ag 13 Bu 1.741 1.741 1.741 1.741 2.325 2.329 2.330 2.349 5 Au 5 Bg 14 Bu 14 Ag 15 Ag 6 Au 15 Bu 6 Bg 2.351 2.389 4.263 4.310 16 Ag 16 Bu 17 Ag 17 Bu -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.690433 2 H 0.172687 3 H 0.172687 4 H 0.172823 5 H 0.172236 6 C -0.690433 7 H 0.172236 8 H 0.172687 9 H 0.172687 10 H 0.172823 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 0.0000 Tot 0.0000 Quadrupole Moments (Debye-Ang) XX -16.4942 XY 0.0064 YY -16.4549 XZ 0.0000 YZ 0.0000 ZZ -16.4283 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ 0.0000 YZZ 0.0000 ZZZ 0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -322.1736 XXXY -0.0071 XXYY -64.3140 XYYY 1.4959 YYYY -29.7808 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -64.2782 XYZZ -1.4444 YYZZ -9.9404 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -29.8099 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of AOints 1 2 3 4 5 6 1 -1.6426295 0.6669918 0.6669918 0.6621398 -2.5413324 1.6426295 2 0.0173568 1.2268127 1.2268127 -2.4740745 0.0034747 -0.0173568 3 0.0000000 2.1502172 -2.1502172 0.0000000 -0.0000000 -0.0000000 7 8 9 10 1 2.5413324 -0.6669918 -0.6669918 -0.6621398 2 -0.0034747 -1.2268127 -1.2268127 2.4740745 3 -0.0000000 2.1502172 -2.1502172 0.0000000 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0001471 0.0000806 0.0000806 0.0000191 0.0000253 0.0001471 2 0.0001005 -0.0000558 -0.0000558 -0.0000038 0.0000155 -0.0001005 3 -0.0000000 -0.0000154 0.0000154 -0.0000000 -0.0000000 0.0000000 7 8 9 10 1 -0.0000253 -0.0000806 -0.0000806 -0.0000191 2 -0.0000155 0.0000558 0.0000558 0.0000038 3 -0.0000000 -0.0000154 0.0000154 0.0000000 Max gradient component = 1.471E-04 RMS gradient = 5.927E-05 Gradient time: CPU 2.12 s wall 1.93 s Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 3 Coordinates (Angstroms) ATOM X Y Z 1 C 1.759120 -0.000540 0.000000 2 H 1.390216 -0.512183 -0.892155 3 H 1.390216 -0.512183 0.892155 4 H 1.393294 1.028797 0.000000 5 H 2.851550 -0.002364 0.000000 6 C -1.759120 0.000540 0.000000 7 H -2.851550 0.002364 0.000000 8 H -1.390216 0.512183 -0.892155 9 H -1.390216 0.512183 0.892155 10 H -1.393294 -1.028797 0.000000 Point Group: c2h Number of degrees of freedom: 8 Energy is -81.005427364 Hessian Updated using BFGS Update 8 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.006661 0.017759 0.044204 0.056432 0.081914 0.254813 0.300718 0.379530 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = 0.00000000 Step Taken. Stepsize is 0.009863 Maximum Tolerance Cnvgd? Gradient 0.000079 0.000300 YES Displacement 0.005598 0.001200 NO Energy change -0.000001 0.000001 YES Distance Matrix (Angstroms) C ( 1) H ( 2) H ( 3) H ( 4) H ( 5) C ( 6) H ( 2) 1.092616 H ( 3) 1.092616 1.784310 H ( 4) 1.092412 1.780609 1.780609 H ( 5) 1.092431 1.786436 1.786436 1.786002 C ( 6) 3.518241 3.313178 3.313178 3.315875 4.610671 H ( 7) 4.610671 4.365006 4.365006 4.367180 5.703102 1.092431 H ( 8) 3.313178 2.963129 3.458886 2.968292 4.365006 1.092616 H ( 9) 3.313178 3.458886 2.963129 2.968292 4.365006 1.092616 H ( 10) 3.315875 2.968292 2.968292 3.463923 4.367180 1.092412 H ( 7) H ( 8) H ( 9) H ( 8) 1.786436 H ( 9) 1.786436 1.784310 H ( 10) 1.786002 1.780609 1.780609 ****************************** ** OPTIMIZATION CONVERGED ** ****************************** Z-matrix Print: $molecule 0,1 1 C 2 H 1 1.092412 3 H 1 1.092431 2 109.660841 4 H 1 1.092616 2 109.157680 3 -120.185411 0 5 H 1 1.092616 2 109.157680 3 120.185411 0 6 H 4 2.963129 1 98.912868 2 -42.246459 0 7 C 6 1.092616 4 98.912868 1 -68.515944 0 8 H 7 1.092412 6 109.157680 4 -42.246459 0 9 H 7 1.092431 6 109.685183 4 -162.416903 0 10 H 7 1.092616 6 109.478129 4 77.184416 0 $end Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Restricted -- Occupied -- -10.275 -10.275 -0.790 -0.783 -0.481 -0.476 -0.475 -0.468 1 Bu 1 Ag 2 Ag 2 Bu 3 Ag 1 Au 3 Bu 1 Bg -0.467 -0.464 4 Ag 4 Bu -- Virtual -- 0.175 0.242 0.248 0.250 0.250 0.271 0.272 0.275 5 Ag 5 Bu 6 Ag 2 Au 6 Bu 7 Ag 2 Bg 7 Bu 0.534 0.613 0.614 0.636 0.636 0.806 0.986 0.986 8 Ag 8 Bu 3 Au 9 Ag 3 Bg 9 Bu 4 Au 10 Bu 0.991 1.007 1.020 1.021 1.034 1.124 1.156 1.252 10 Ag 11 Bu 11 Ag 4 Bg 12 Ag 12 Bu 13 Ag 13 Bu 1.741 1.741 1.741 1.741 2.325 2.329 2.330 2.349 5 Au 5 Bg 14 Bu 14 Ag 15 Ag 6 Au 15 Bu 6 Bg 2.351 2.389 4.263 4.310 16 Ag 16 Bu 17 Ag 17 Bu Beta MOs, Restricted -- Occupied -- -10.275 -10.275 -0.790 -0.783 -0.481 -0.476 -0.475 -0.468 1 Bu 1 Ag 2 Ag 2 Bu 3 Ag 1 Au 3 Bu 1 Bg -0.467 -0.464 4 Ag 4 Bu -- Virtual -- 0.175 0.242 0.248 0.250 0.250 0.271 0.272 0.275 5 Ag 5 Bu 6 Ag 2 Au 6 Bu 7 Ag 2 Bg 7 Bu 0.534 0.613 0.614 0.636 0.636 0.806 0.986 0.986 8 Ag 8 Bu 3 Au 9 Ag 3 Bg 9 Bu 4 Au 10 Bu 0.991 1.007 1.020 1.021 1.034 1.124 1.156 1.252 10 Ag 11 Bu 11 Ag 4 Bg 12 Ag 12 Bu 13 Ag 13 Bu 1.741 1.741 1.741 1.741 2.325 2.329 2.330 2.349 5 Au 5 Bg 14 Bu 14 Ag 15 Ag 6 Au 15 Bu 6 Bg 2.351 2.389 4.263 4.310 16 Ag 16 Bu 17 Ag 17 Bu -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.690433 2 H 0.172687 3 H 0.172687 4 H 0.172823 5 H 0.172236 6 C -0.690433 7 H 0.172236 8 H 0.172687 9 H 0.172687 10 H 0.172823 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 0.0000 Tot 0.0000 Quadrupole Moments (Debye-Ang) XX -16.4942 XY 0.0064 YY -16.4549 XZ 0.0000 YZ 0.0000 ZZ -16.4283 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ 0.0000 YZZ 0.0000 ZZZ 0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -322.1736 XXXY -0.0071 XXYY -64.3140 XYYY 1.4959 YYYY -29.7808 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -64.2782 XYZZ -1.4444 YYZZ -9.9404 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -29.8099 ----------------------------------------------------------------- Archival summary: 1\1\dellman\OPT\ProcedureUnspecified\6-31G*\C2H8\emil\2009Tue32009\0\\#,OPT,ProcedureUnspecified,6-31G*,\\0,1\C\H,1,1.09241\H,1,1.09243,2,109.661\H,1,1.09262,2,109.158,3,-120.185,0\H,1,1.09262,2,109.158,3,120.185,0\H,4,2.96313,1,98.9129,2,-42.2465,0\C,6,1.09262,4,98.9129,1,-68.5159,0\H,7,1.09241,6,109.158,4,-42.2465,0\H,7,1.09243,6,109.685,4,-162.417,0\H,7,1.09262,6,109.478,4,77.1844,0\\\@ Total job time: 28.46s(wall), 32.79s(cpu) Tue Feb 3 15:15:04 2009 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* 0 sent ACK to 0 now end server 0 ... ********************************************************************** Job 2 of 2 ********************************************************************** Process 0 of 1 is on dellman.q-chem.com - thread support 1 initial socket setup ...start initial socket setup ...done now start server 0 ... cmd = /usr/bin/ssh dellman /home/emil/3.2_test/bin/get_hostid 2021635776 > /scr/emil/scratch2/qchem30825/lic.dat Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko,S. V. Levchenko, D. P. O'Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khaliullin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, M. Head-Gordon, Q-Chem, Version 3.1, Q-Chem, Inc., Pittsburgh, PA (2007). Additional authors for Version 3.1: Z. Gan, Y. Zhao, N. E. Schultz, D. Truhlar, E. Epifanovsky and M. Oana. Additional authors for Version 3.2: R. Baer, B. R. Brooks, D. Casanova, J.-D. Chai, C.-L. Cheng, C. Cramer, D. Crittenden, A. Ghysels, G. Hawkins, E. G. Hohenstein, C. Kelley, W. Kurlancheek, D. Liotard, E. Livshits, P. Manohar, A. Marenich, D. Neuhauser, R. Olson, M. A. Rohrdanz, K. S. Thanthiriwatte, A. J. W. Thom, V. Vanovschi, C. F. Williams, Q. Wu and Z.-Q. You. Intel X86 EM64T Linux Version Q-chem begins on Tue Feb 3 15:15:07 2009 Parallel job on 1 processors Processing $rem in /home/emil/3.2_test/config/preferences. theFileMan(): MAXOPENFILES=974 MAX_SUB_FILE_NUM=16 Maximum size of a physical file is 2.0 GB, maximum size of a tmp-file is 32.0 GB -------------------------------------------------------------- User input: -------------------------------------------------------------- $molecule READ $end $rem jobtype sp exchange omegaB97X-D basis 6-311++G** $end -------------------------------------------------------------- Writing REM_CC_EA 0 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C 1.759120 -0.000363 0.000000 2 H 1.390268 -0.512043 -0.892155 3 H 1.390268 -0.512043 0.892155 4 H 1.393190 1.028937 0.000000 5 H 2.851550 -0.002076 0.000000 6 C -1.759120 0.000363 0.000000 7 H -2.851550 0.002076 0.000000 8 H -1.390268 0.512043 -0.892155 9 H -1.390268 0.512043 0.892155 10 H -1.393190 -1.028937 0.000000 ---------------------------------------------------- Molecular Point Group C2h NOp = 4 Largest Abelian Subgroup C2h NOp = 4 Nuclear Repulsion Energy = 41.6958945471 hartrees There are 10 alpha and 10 beta electrons Requested basis set is 6-311++G(d,p) There are 52 shells and 100 basis functions Total QAlloc Memory Limit 2000 MB Mega-Array Size 61 MB MEM_STATIC part 62 MB Distance Matrix (Angstroms) C ( 1) H ( 2) H ( 3) H ( 4) H ( 5) C ( 6) H ( 2) 1.092616 H ( 3) 1.092616 1.784310 H ( 4) 1.092412 1.780609 1.780609 H ( 5) 1.092431 1.786436 1.786436 1.786002 C ( 6) 3.518241 3.313178 3.313178 3.315875 4.610671 H ( 7) 4.610671 4.365006 4.365006 4.367180 5.703102 1.092431 H ( 8) 3.313178 2.963129 3.458886 2.968292 4.365006 1.092616 H ( 9) 3.313178 3.458886 2.963129 2.968292 4.365006 1.092616 H ( 10) 3.315875 2.968292 2.968292 3.463923 4.367180 1.092412 H ( 7) H ( 8) H ( 9) H ( 8) 1.786436 H ( 9) 1.786436 1.784310 H ( 10) 1.786002 1.780609 1.780609 A cutoff of 1.0D-08 yielded 1264 shell pairs There are 4657 function pairs ( 4852 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 6.17E-04 Multipole matrices computed through 2nd order Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000022 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational Long-range correction will be applied Short-range Coulomb attenuation parameter = 0.2 A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.2220 Hartree-Fock(LRC) + 1.0000 wB97X-D(LRC) Correlation: 1.0000 wB97X-D Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-05 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -80.9567506580 4.81E-02 2 -80.9851112461 6.18E-03 3 -81.0091711680 4.46E-03 4 -81.0325920191 1.10E-04 5 -81.0325349639 1.78E-05 6 -81.0325646082 4.53E-06 Convergence criterion met --------------------------------------- SCF time: CPU 13.54 s wall 12.46 s Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Restricted -- Occupied -- -10.263 -10.263 -0.794 -0.787 -0.485 -0.480 -0.479 -0.472 1 Ag 1 Bu 2 Ag 2 Bu 3 Ag 1 Au 3 Bu 1 Bg -0.471 -0.468 4 Ag 4 Bu -- Virtual -- 0.040 0.057 0.077 0.077 0.086 0.103 0.103 0.115 5 Ag 5 Bu 2 Au 6 Bu 6 Ag 7 Ag 2 Bg 7 Bu 0.137 0.137 0.164 0.172 0.172 0.196 0.210 0.238 8 Ag 3 Bg 9 Ag 3 Au 8 Bu 9 Bu 10 Ag 10 Bu 0.246 0.246 0.256 0.281 0.282 0.333 0.347 0.387 4 Au 11 Bu 11 Ag 12 Ag 4 Bg 12 Bu 13 Bu 13 Ag 0.485 0.485 0.486 0.495 0.495 0.631 0.704 0.744 5 Bg 14 Ag 15 Ag 14 Bu 5 Au 15 Bu 16 Ag 6 Au 0.744 0.746 0.746 0.760 0.770 0.872 0.950 0.959 16 Bu 17 Ag 6 Bg 18 Ag 17 Bu 18 Bu 19 Ag 19 Bu 1.053 1.054 1.057 1.057 1.540 1.540 1.541 1.542 7 Au 20 Bu 7 Bg 20 Ag 8 Bg 21 Ag 8 Au 21 Bu 1.544 1.544 1.640 1.640 1.641 1.642 1.664 1.741 9 Au 9 Bg 10 Au 22 Bu 10 Bg 22 Ag 23 Ag 23 Bu 1.991 1.992 2.017 2.019 2.020 2.079 2.399 2.401 24 Bu 11 Au 24 Ag 25 Ag 11 Bg 25 Bu 26 Bu 26 Ag 2.401 2.402 2.450 2.460 2.565 2.566 2.597 2.619 12 Au 12 Bg 27 Bu 27 Ag 13 Bg 28 Ag 29 Ag 13 Au 2.621 2.651 2.651 2.666 2.676 2.677 2.678 2.804 28 Bu 14 Bg 30 Ag 29 Bu 31 Ag 14 Au 30 Bu 31 Bu 3.050 3.201 3.885 3.888 3.898 3.902 3.903 3.903 32 Ag 32 Bu 33 Bu 15 Au 33 Ag 34 Ag 15 Bg 34 Bu 24.152 24.175 35 Bu 35 Ag Beta MOs, Restricted -- Occupied -- -10.263 -10.263 -0.794 -0.787 -0.485 -0.480 -0.479 -0.472 1 Ag 1 Bu 2 Ag 2 Bu 3 Ag 1 Au 3 Bu 1 Bg -0.471 -0.468 4 Ag 4 Bu -- Virtual -- 0.040 0.057 0.077 0.077 0.086 0.103 0.103 0.115 5 Ag 5 Bu 2 Au 6 Bu 6 Ag 7 Ag 2 Bg 7 Bu 0.137 0.137 0.164 0.172 0.172 0.196 0.210 0.238 8 Ag 3 Bg 9 Ag 3 Au 8 Bu 9 Bu 10 Ag 10 Bu 0.246 0.246 0.256 0.281 0.282 0.333 0.347 0.387 4 Au 11 Bu 11 Ag 12 Ag 4 Bg 12 Bu 13 Bu 13 Ag 0.485 0.485 0.486 0.495 0.495 0.631 0.704 0.744 5 Bg 14 Ag 15 Ag 14 Bu 5 Au 15 Bu 16 Ag 6 Au 0.744 0.746 0.746 0.760 0.770 0.872 0.950 0.959 16 Bu 17 Ag 6 Bg 18 Ag 17 Bu 18 Bu 19 Ag 19 Bu 1.053 1.054 1.057 1.057 1.540 1.540 1.541 1.542 7 Au 20 Bu 7 Bg 20 Ag 8 Bg 21 Ag 8 Au 21 Bu 1.544 1.544 1.640 1.640 1.641 1.642 1.664 1.741 9 Au 9 Bg 10 Au 22 Bu 10 Bg 22 Ag 23 Ag 23 Bu 1.991 1.992 2.017 2.019 2.020 2.079 2.399 2.401 24 Bu 11 Au 24 Ag 25 Ag 11 Bg 25 Bu 26 Bu 26 Ag 2.401 2.402 2.450 2.460 2.565 2.566 2.597 2.619 12 Au 12 Bg 27 Bu 27 Ag 13 Bg 28 Ag 29 Ag 13 Au 2.621 2.651 2.651 2.666 2.676 2.677 2.678 2.804 28 Bu 14 Bg 30 Ag 29 Bu 31 Ag 14 Au 30 Bu 31 Bu 3.050 3.201 3.885 3.888 3.898 3.902 3.903 3.903 32 Ag 32 Bu 33 Bu 15 Au 33 Ag 34 Ag 15 Bg 34 Bu 24.152 24.175 35 Bu 35 Ag -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.593514 2 H 0.148346 3 H 0.148345 4 H 0.148900 5 H 0.147924 6 C -0.593516 7 H 0.147922 8 H 0.148347 9 H 0.148347 10 H 0.148899 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 0.0000 Tot 0.0000 Quadrupole Moments (Debye-Ang) XX -16.8997 XY 0.0061 YY -16.8435 XZ 0.0000 YZ 0.0000 ZZ -16.8153 Octapole Moments (Debye-Ang^2) XXX -0.0001 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ 0.0000 YZZ 0.0000 ZZZ 0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -330.7929 XXXY -0.0277 XXYY -66.5578 XYYY 1.4554 YYYY -32.3785 XXXZ -0.0001 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -66.5161 XYZZ -1.4259 YYZZ -10.8081 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -32.4028 ----------------------------------------------------------------- Archival summary: 1\1\dellman\SP\ProcedureUnspecified\BasisUnspecified\C2H8\emil\2009Tue32009\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,1\C\H,1,1.09241\H,1,1.09243,2,109.661\H,1,1.09262,2,109.158,3,-120.185,0\H,1,1.09262,2,109.158,3,120.185,0\H,4,2.96313,1,98.9129,2,-42.2465,0\C,6,1.09262,4,98.9129,1,-68.5159,0\H,7,1.09241,6,109.158,4,-42.2465,0\H,7,1.09243,6,109.685,4,-162.417,0\H,7,1.09262,6,109.478,4,77.1844,0\\\@ Total job time: 12.53s(wall), 13.64s(cpu) Tue Feb 3 15:15:19 2009 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* 0 sent ACK to 0 now end server 0 ...