Process 0 of 1 is on dellman2.q-chem.com - thread support 0 initial socket setup ...start initial socket setup ...done now start server 0 ... 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, 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. Additional authors for Version 4.0: A. Aspuru-Guzik, C. Chang, R. G. Edgar, E. Sundstrom, J. Parkhill, K. Lawler, M. Gordon, M. Schmidt, N. Shenvi, D. Lambrecht, M. Goldey, R. Olivares-Amaya, Y. Bernard, L. Vogt, M. Watson, J. Liu, S. Yeganeh, B. Kaduk, O. Vydrov, X. Xu, I. Kaliman, K. Khistyaev, N. Russ, I.Y. Zhang, W.A. Goddard III, F. Liu, R. King , A. Landau, M. Wormit, A. Dreuw, M. Diedenhofen, A. Klamt, A.W. Lange, D. Ghosh, D. Kosenkov, T. Kuz, A. Landau, D. Zuev, J. Deng, S.P. Mao, Y.C. Su, D. Small Q-Chem, Version 4.0, Q-Chem, Inc., Pittsburgh, PA (2007). Intel X86 Linux Version 4.0.0.1 Beta Q-chem begins on Tue Sep 20 22:38:06 2011 Host: dellman2 0 Parallel job on 1 processors 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 Finally everything over in PARseQInput -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment Test of B3LYP-D3 functional (B3LYP with dispersion correction) Geometry optimization of methane_dimer, followed by single-point calculations with a larger basis set. Ref: S. Grimme, Jens Antony, Stephan Ehrlich, and Helge Krieg J. Chem. Phy. 132, 154104 (2010). $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 B3LYP basis 6-31G* DFT_D EMPIRICAL_GRIMME3 DFT_D3_RS6 1261 DFT_D3_S8 1703 DFT_D3_3BODY FALSE $end -------------------------------------------------------------- ---------------------------------------------------- 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 = 41.8566700890 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 Smallest overlap matrix eigenvalue = 1.60E-02 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 A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88 Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -80.9038773180 1.03E-01 2 -80.9258968886 2.02E-02 3 -80.9255467647 2.01E-02 4 -81.0380156784 7.00E-05 5 -81.0380174587 2.54E-05 6 -81.0380176272 4.66E-06 7 -81.0380176372 1.45E-07 8 -81.0380176248 9.35E-09 Convergence criterion met --------------------------------------- SCF time: CPU 3.85 s wall 5.30 s SCF energy in the final basis set = -81.0380176248 Total energy in the final basis set = -81.0380176248 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Restricted -- Occupied -- -10.163 -10.163 -0.695 -0.688 -0.397 -0.393 -0.393 -0.386 1 Bu 1 Ag 2 Ag 2 Bu 3 Ag 1 Au 3 Bu 1 Bg -0.386 -0.382 4 Ag 4 Bu -- Virtual -- 0.092 0.156 0.167 0.168 0.169 0.190 0.190 0.191 5 Ag 5 Bu 6 Ag 2 Au 6 Bu 7 Ag 2 Bg 7 Bu 0.446 0.523 0.524 0.544 0.544 0.717 0.891 0.891 8 Ag 8 Bu 3 Au 3 Bg 9 Ag 9 Bu 4 Au 10 Bu 0.896 0.911 0.925 0.925 0.944 1.030 1.070 1.166 10 Ag 11 Bu 11 Ag 4 Bg 12 Ag 12 Bu 13 Ag 13 Bu 1.656 1.656 1.657 1.657 2.242 2.245 2.246 2.265 5 Au 14 Bu 5 Bg 14 Ag 15 Ag 6 Au 15 Bu 6 Bg 2.266 2.307 4.165 4.212 16 Ag 16 Bu 17 Ag 17 Bu Beta MOs, Restricted -- Occupied -- -10.163 -10.163 -0.695 -0.688 -0.397 -0.393 -0.393 -0.386 1 Bu 1 Ag 2 Ag 2 Bu 3 Ag 1 Au 3 Bu 1 Bg -0.386 -0.382 4 Ag 4 Bu -- Virtual -- 0.092 0.156 0.167 0.168 0.169 0.190 0.190 0.191 5 Ag 5 Bu 6 Ag 2 Au 6 Bu 7 Ag 2 Bg 7 Bu 0.446 0.523 0.524 0.544 0.544 0.717 0.891 0.891 8 Ag 8 Bu 3 Au 3 Bg 9 Ag 9 Bu 4 Au 10 Bu 0.896 0.911 0.925 0.925 0.944 1.030 1.070 1.166 10 Ag 11 Bu 11 Ag 4 Bg 12 Ag 12 Bu 13 Ag 13 Bu 1.656 1.656 1.657 1.657 2.242 2.245 2.246 2.265 5 Au 14 Bu 5 Bg 14 Ag 15 Ag 6 Au 15 Bu 6 Bg 2.266 2.307 4.165 4.212 16 Ag 16 Bu 17 Ag 17 Bu -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.628704 2 H 0.158216 3 H 0.158216 4 H 0.158158 5 H 0.154115 6 C -0.628704 7 H 0.154115 8 H 0.158216 9 H 0.158216 10 H 0.158158 ---------------------------------------- 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 -16.5982 XY 0.0014 YY -16.4762 XZ 0.0000 YZ 0.0000 ZZ -16.4710 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 -324.9259 XXXY -0.0203 XXYY -63.8701 XYYY 1.2745 YYYY -29.8849 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -63.8697 XYZZ -1.2612 YYZZ -9.9662 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -29.8904 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of Coulomb and Exchange Energy 1 2 3 4 5 6 1 -1.6451621 0.6348745 0.6348745 0.6288748 -2.4586500 1.6451621 2 0.0036477 1.2034522 1.2034522 -2.4136921 0.0033453 -0.0036477 3 0.0000000 2.0912529 -2.0912529 -0.0000000 0.0000000 -0.0000000 7 8 9 10 1 2.4586500 -0.6348745 -0.6348745 -0.6288748 2 -0.0033453 -1.2034522 -1.2034522 2.4136921 3 -0.0000000 2.0912529 -2.0912529 0.0000000 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0004826 0.0012513 0.0012513 0.0012055 -0.0043111 0.0004816 2 -0.0000345 0.0020216 0.0020217 -0.0040241 0.0000106 0.0000341 3 -0.0000019 0.0033899 -0.0033931 0.0000001 0.0000001 0.0000015 7 8 9 10 1 0.0043105 -0.0012508 -0.0012507 -0.0012050 2 -0.0000102 -0.0020211 -0.0020211 0.0040230 3 0.0000003 0.0033925 -0.0033905 0.0000012 Max gradient component = 4.311E-03 RMS gradient = 2.172E-03 Gradient time: CPU 2.29 s wall 2.77 s Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 10 124 0 0 0 0 0 0 ** 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 -81.038017625 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 = -0.00043432 Step Taken. Stepsize is 0.065007 Maximum Tolerance Cnvgd? Gradient 0.008729 0.000300 NO Displacement 0.041878 0.001200 NO Energy change ********* 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.057570 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C 1.764052 -0.000002 0.000000 2 H 1.395822 -0.514039 -0.891807 3 H 1.395822 -0.514039 0.891807 4 H 1.398634 1.030420 0.000000 5 H 2.857638 -0.001772 0.000000 6 C -1.764052 0.000002 0.000000 7 H -2.857638 0.001772 0.000000 8 H -1.395822 0.514039 -0.891807 9 H -1.395822 0.514039 0.891807 10 H -1.398634 -1.030420 0.000000 ---------------------------------------------------- Molecular Point Group C2h NOp = 4 Largest Abelian Subgroup C2h NOp = 4 Nuclear Repulsion Energy = 41.6339884051 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 Smallest overlap matrix eigenvalue = 1.63E-02 Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88 Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 Geometry optimization detected. Setting ReadMinima to 0 Setting SaveMinima to 0 Warning! Inaccurate integrated density: Number of electrons = 20 Numerical integral = 19.979373523604 Relative error = -0.1031323820 % --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -81.0239113574 6.06E-04 2 -81.0369602544 7.40E-05 3 -81.0369618844 4.76E-05 4 -81.0369624461 1.81E-05 5 -81.0369625303 2.80E-06 6 -81.0369625322 1.05E-07 7 -81.0369625322 4.36E-09 Convergence criterion met --------------------------------------- SCF time: CPU 3.65 s wall 4.04 s SCF energy in the final basis set = -81.0369625322 Total energy in the final basis set = -81.0369625322 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Restricted -- Occupied -- -10.166 -10.166 -0.693 -0.687 -0.396 -0.392 -0.392 -0.385 1 Bu 1 Ag 2 Ag 2 Bu 3 Ag 1 Au 3 Bu 1 Bg -0.384 -0.381 4 Ag 4 Bu -- Virtual -- 0.091 0.154 0.165 0.166 0.167 0.188 0.188 0.189 5 Ag 5 Bu 6 Ag 2 Au 6 Bu 7 Ag 2 Bg 7 Bu 0.448 0.525 0.525 0.545 0.545 0.714 0.886 0.886 8 Ag 8 Bu 3 Au 3 Bg 9 Ag 9 Bu 4 Au 10 Bu 0.891 0.906 0.920 0.921 0.934 1.022 1.069 1.161 10 Ag 11 Bu 11 Ag 4 Bg 12 Ag 12 Bu 13 Ag 13 Bu 1.658 1.658 1.658 1.658 2.232 2.237 2.237 2.257 14 Bu 5 Au 14 Ag 5 Bg 15 Ag 15 Bu 6 Au 6 Bg 2.257 2.296 4.160 4.207 16 Ag 16 Bu 17 Ag 17 Bu Beta MOs, Restricted -- Occupied -- -10.166 -10.166 -0.693 -0.687 -0.396 -0.392 -0.392 -0.385 1 Bu 1 Ag 2 Ag 2 Bu 3 Ag 1 Au 3 Bu 1 Bg -0.384 -0.381 4 Ag 4 Bu -- Virtual -- 0.091 0.154 0.165 0.166 0.167 0.188 0.188 0.189 5 Ag 5 Bu 6 Ag 2 Au 6 Bu 7 Ag 2 Bg 7 Bu 0.448 0.525 0.525 0.545 0.545 0.714 0.886 0.886 8 Ag 8 Bu 3 Au 3 Bg 9 Ag 9 Bu 4 Au 10 Bu 0.891 0.906 0.920 0.921 0.934 1.022 1.069 1.161 10 Ag 11 Bu 11 Ag 4 Bg 12 Ag 12 Bu 13 Ag 13 Bu 1.658 1.658 1.658 1.658 2.232 2.237 2.237 2.257 14 Bu 5 Au 14 Ag 5 Bg 15 Ag 15 Bu 6 Au 6 Bg 2.257 2.296 4.160 4.207 16 Ag 16 Bu 17 Ag 17 Bu -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.626076 2 H 0.157539 3 H 0.157539 4 H 0.157468 5 H 0.153529 6 C -0.626076 7 H 0.153529 8 H 0.157539 9 H 0.157539 10 H 0.157468 ---------------------------------------- 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 -16.6302 XY 0.0009 YY -16.5121 XZ 0.0000 YZ 0.0000 ZZ -16.5101 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 -328.2290 XXXY -0.0280 XXYY -64.6296 XYYY 1.3017 YYYY -30.1539 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -64.6355 XYZZ -1.2960 YYZZ -10.0552 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -30.1566 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of Coulomb and Exchange Energy 1 2 3 4 5 6 1 -1.6403843 0.6381721 0.6381721 0.6316456 -2.4539911 1.6403842 2 0.0016918 1.2004148 1.2004148 -2.4059227 0.0035521 -0.0016918 3 -0.0000000 2.0833251 -2.0833251 0.0000000 0.0000000 -0.0000000 7 8 9 10 1 2.4539911 -0.6381721 -0.6381721 -0.6316456 2 -0.0035521 -1.2004148 -1.2004148 2.4059227 3 -0.0000000 2.0833251 -2.0833251 0.0000000 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0003826 -0.0003383 -0.0003383 -0.0003707 0.0001741 0.0003818 2 -0.0000298 -0.0000014 -0.0000014 0.0000235 0.0000039 0.0000294 3 -0.0000016 -0.0000415 0.0000386 0.0000000 0.0000000 0.0000012 7 8 9 10 1 -0.0001746 0.0003387 0.0003387 0.0003712 2 -0.0000036 0.0000019 0.0000019 -0.0000244 3 0.0000003 -0.0000391 0.0000410 0.0000010 Max gradient component = 3.826E-04 RMS gradient = 1.911E-04 Gradient time: CPU 2.17 s wall 2.45 s Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 10 124 0 0 0 0 0 0 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 1.764052 -0.000002 0.000000 2 H 1.395822 -0.514039 -0.891807 3 H 1.395822 -0.514039 0.891807 4 H 1.398634 1.030420 0.000000 5 H 2.857638 -0.001772 0.000000 6 C -1.764052 0.000002 0.000000 7 H -2.857638 0.001772 0.000000 8 H -1.395822 0.514039 -0.891807 9 H -1.395822 0.514039 0.891807 10 H -1.398634 -1.030420 0.000000 Point Group: c2h Number of degrees of freedom: 8 Energy is -81.036962532 Hessian Updated using BFGS Update 8 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.009128 0.023963 0.044540 0.063430 0.077416 0.254622 0.308326 0.367026 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00002982 Step Taken. Stepsize is 0.056345 Maximum Tolerance Cnvgd? Gradient 0.000580 0.000300 NO Displacement 0.047465 0.001200 NO Energy change 0.001055 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.037996 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C 1.770392 0.000065 0.000000 2 H 1.402086 -0.514298 -0.892165 3 H 1.402086 -0.514298 0.892165 4 H 1.405023 1.030995 0.000000 5 H 2.864113 -0.001795 0.000000 6 C -1.770392 -0.000065 0.000000 7 H -2.864113 0.001795 0.000000 8 H -1.402086 0.514298 -0.892165 9 H -1.402086 0.514298 0.892165 10 H -1.405023 -1.030995 0.000000 ---------------------------------------------------- Molecular Point Group C2h NOp = 4 Largest Abelian Subgroup C2h NOp = 4 Nuclear Repulsion Energy = 41.5726152821 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 Smallest overlap matrix eigenvalue = 1.64E-02 Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88 Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 Geometry optimization detected. Setting ReadMinima to 0 Setting SaveMinima to 0 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -81.0360428560 4.82E-05 2 -81.0369044472 8.22E-06 3 -81.0369044678 4.03E-06 4 -81.0369044725 1.15E-06 5 -81.0369044727 3.39E-07 6 -81.0369044728 6.23E-09 Convergence criterion met --------------------------------------- SCF time: CPU 2.96 s wall 4.79 s SCF energy in the final basis set = -81.0369044728 Total energy in the final basis set = -81.0369044728 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Restricted -- Occupied -- -10.166 -10.166 -0.693 -0.687 -0.396 -0.392 -0.392 -0.385 1 Bu 1 Ag 2 Ag 2 Bu 3 Ag 1 Au 3 Bu 4 Ag -0.385 -0.381 1 Bg 4 Bu -- Virtual -- 0.091 0.154 0.165 0.166 0.167 0.188 0.188 0.189 5 Ag 5 Bu 6 Ag 2 Au 6 Bu 7 Ag 2 Bg 7 Bu 0.448 0.525 0.526 0.545 0.545 0.712 0.885 0.885 8 Ag 8 Bu 3 Au 3 Bg 9 Ag 9 Bu 4 Au 10 Bu 0.891 0.906 0.920 0.920 0.933 1.020 1.069 1.159 10 Ag 11 Bu 11 Ag 4 Bg 12 Ag 12 Bu 13 Ag 13 Bu 1.658 1.658 1.658 1.658 2.232 2.237 2.237 2.256 14 Bu 5 Au 14 Ag 5 Bg 15 Ag 15 Bu 6 Au 16 Ag 2.256 2.296 4.160 4.206 6 Bg 16 Bu 17 Ag 17 Bu Beta MOs, Restricted -- Occupied -- -10.166 -10.166 -0.693 -0.687 -0.396 -0.392 -0.392 -0.385 1 Bu 1 Ag 2 Ag 2 Bu 3 Ag 1 Au 3 Bu 4 Ag -0.385 -0.381 1 Bg 4 Bu -- Virtual -- 0.091 0.154 0.165 0.166 0.167 0.188 0.188 0.189 5 Ag 5 Bu 6 Ag 2 Au 6 Bu 7 Ag 2 Bg 7 Bu 0.448 0.525 0.526 0.545 0.545 0.712 0.885 0.885 8 Ag 8 Bu 3 Au 3 Bg 9 Ag 9 Bu 4 Au 10 Bu 0.891 0.906 0.920 0.920 0.933 1.020 1.069 1.159 10 Ag 11 Bu 11 Ag 4 Bg 12 Ag 12 Bu 13 Ag 13 Bu 1.658 1.658 1.658 1.658 2.232 2.237 2.237 2.256 14 Bu 5 Au 14 Ag 5 Bg 15 Ag 15 Bu 6 Au 16 Ag 2.256 2.296 4.160 4.206 6 Bg 16 Bu 17 Ag 17 Bu -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.625989 2 H 0.157479 3 H 0.157479 4 H 0.157412 5 H 0.153620 6 C -0.625989 7 H 0.153620 8 H 0.157479 9 H 0.157479 10 H 0.157412 ---------------------------------------- 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 -16.6274 XY 0.0008 YY -16.5129 XZ 0.0000 YZ 0.0000 ZZ -16.5124 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 -330.4075 XXXY -0.0332 XXYY -65.0172 XYYY 1.3074 YYYY -30.1733 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -65.0264 XYZZ -1.3071 YYZZ -10.0616 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -30.1757 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of Coulomb and Exchange Energy 1 2 3 4 5 6 1 -1.6283450 0.6385330 0.6385330 0.6316360 -2.4527628 1.6283451 2 0.0008314 1.1999060 1.1999060 -2.4042871 0.0037529 -0.0008314 3 -0.0000000 2.0813630 -2.0813630 0.0000000 -0.0000000 -0.0000000 7 8 9 10 1 2.4527628 -0.6385330 -0.6385330 -0.6316360 2 -0.0037529 -1.1999060 -1.1999060 2.4042871 3 -0.0000000 2.0813630 -2.0813630 -0.0000000 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0001814 -0.0004307 -0.0004307 -0.0004513 0.0002679 0.0001806 2 -0.0000047 -0.0001639 -0.0001639 0.0003230 0.0000040 0.0000043 3 -0.0000015 -0.0002898 0.0002870 0.0000000 0.0000000 0.0000011 7 8 9 10 1 -0.0002684 0.0004312 0.0004312 0.0004517 2 -0.0000037 0.0001644 0.0001644 -0.0003239 3 0.0000003 -0.0002874 0.0002893 0.0000010 Max gradient component = 4.517E-04 RMS gradient = 2.588E-04 Gradient time: CPU 2.26 s wall 2.31 s Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 10 124 0 0 0 0 0 0 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 1.770392 0.000065 0.000000 2 H 1.402086 -0.514298 -0.892165 3 H 1.402086 -0.514298 0.892165 4 H 1.405023 1.030995 0.000000 5 H 2.864113 -0.001795 0.000000 6 C -1.770392 -0.000065 0.000000 7 H -2.864113 0.001795 0.000000 8 H -1.402086 0.514298 -0.892165 9 H -1.402086 0.514298 0.892165 10 H -1.405023 -1.030995 0.000000 Point Group: c2h Number of degrees of freedom: 8 Energy is -81.036904473 Hessian Updated using BFGS Update 8 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000468 0.023974 0.044586 0.062643 0.077459 0.254625 0.351695 0.520570 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00032324 Calculated Step too Large. Step scaled by 0.470477 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.000871 0.000300 NO Displacement 0.252551 0.001200 NO Energy change 0.000058 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.201390 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C 1.803832 0.000345 0.000000 2 H 1.435662 -0.514769 -0.892859 3 H 1.435662 -0.514769 0.892859 4 H 1.439218 1.032437 0.000000 5 H 2.897771 -0.001984 0.000000 6 C -1.803832 -0.000345 0.000000 7 H -2.897771 0.001984 0.000000 8 H -1.435662 0.514769 -0.892859 9 H -1.435662 0.514769 0.892859 10 H -1.439218 -1.032437 0.000000 ---------------------------------------------------- Molecular Point Group C2h NOp = 4 Largest Abelian Subgroup C2h NOp = 4 Nuclear Repulsion Energy = 41.2869816264 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 = 0.0000000013 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 Smallest overlap matrix eigenvalue = 1.66E-02 Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88 Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 Geometry optimization detected. Setting ReadMinima to 0 Setting SaveMinima to 0 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -81.0352166835 1.31E-04 2 -81.0370200193 1.83E-05 3 -81.0370201221 8.37E-06 4 -81.0370201427 1.87E-06 5 -81.0370201433 7.41E-07 6 -81.0370201437 8.92E-09 Convergence criterion met --------------------------------------- SCF time: CPU 2.95 s wall 4.00 s SCF energy in the final basis set = -81.0370201437 Total energy in the final basis set = -81.0370201437 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Restricted -- Occupied -- -10.167 -10.167 -0.692 -0.687 -0.395 -0.391 -0.391 -0.385 1 Bu 1 Ag 2 Ag 2 Bu 3 Ag 3 Bu 1 Au 4 Ag -0.385 -0.382 1 Bg 4 Bu -- Virtual -- 0.091 0.152 0.166 0.166 0.166 0.187 0.188 0.188 5 Ag 5 Bu 6 Ag 2 Au 6 Bu 7 Ag 2 Bg 7 Bu 0.449 0.526 0.526 0.545 0.545 0.700 0.884 0.884 8 Ag 3 Au 8 Bu 3 Bg 9 Ag 9 Bu 4 Au 10 Bu 0.890 0.906 0.919 0.919 0.931 1.013 1.072 1.149 10 Ag 11 Bu 11 Ag 4 Bg 12 Ag 12 Bu 13 Ag 13 Bu 1.658 1.658 1.658 1.658 2.229 2.236 2.236 2.254 14 Bu 5 Au 14 Ag 5 Bg 15 Ag 15 Bu 6 Au 16 Ag 2.254 2.293 4.161 4.202 6 Bg 16 Bu 17 Ag 17 Bu Beta MOs, Restricted -- Occupied -- -10.167 -10.167 -0.692 -0.687 -0.395 -0.391 -0.391 -0.385 1 Bu 1 Ag 2 Ag 2 Bu 3 Ag 3 Bu 1 Au 4 Ag -0.385 -0.382 1 Bg 4 Bu -- Virtual -- 0.091 0.152 0.166 0.166 0.166 0.187 0.188 0.188 5 Ag 5 Bu 6 Ag 2 Au 6 Bu 7 Ag 2 Bg 7 Bu 0.449 0.526 0.526 0.545 0.545 0.700 0.884 0.884 8 Ag 3 Au 8 Bu 3 Bg 9 Ag 9 Bu 4 Au 10 Bu 0.890 0.906 0.919 0.919 0.931 1.013 1.072 1.149 10 Ag 11 Bu 11 Ag 4 Bg 12 Ag 12 Bu 13 Ag 13 Bu 1.658 1.658 1.658 1.658 2.229 2.236 2.236 2.254 14 Bu 5 Au 14 Ag 5 Bg 15 Ag 15 Bu 6 Au 16 Ag 2.254 2.293 4.161 4.202 6 Bg 16 Bu 17 Ag 17 Bu -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.626066 2 H 0.157365 3 H 0.157365 4 H 0.157314 5 H 0.154022 6 C -0.626066 7 H 0.154022 8 H 0.157365 9 H 0.157365 10 H 0.157314 ---------------------------------------- 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 -16.6112 XY 0.0003 YY -16.5117 XZ 0.0000 YZ 0.0000 ZZ -16.5160 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 -342.0026 XXXY -0.0592 XXYY -67.0488 XYYY 1.3338 YYYY -30.2086 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -67.0702 XYZZ -1.3575 YYZZ -10.0737 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -30.2109 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of Coulomb and Exchange Energy 1 2 3 4 5 6 1 -1.5669979 0.6409108 0.6409108 0.6323976 -2.4471758 1.5669979 2 -0.0021639 1.1968056 1.1968056 -2.3963440 0.0048228 0.0021639 3 -0.0000000 2.0725911 -2.0725911 0.0000000 -0.0000000 -0.0000000 7 8 9 10 1 2.4471758 -0.6409108 -0.6409108 -0.6323976 2 -0.0048228 -1.1968056 -1.1968056 2.3963441 3 0.0000000 2.0725911 -2.0725911 -0.0000000 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0002270 -0.0005358 -0.0005358 -0.0005186 0.0004074 -0.0002278 2 0.0000817 -0.0004821 -0.0004821 0.0008748 0.0000023 -0.0000821 3 -0.0000015 -0.0007290 0.0007261 0.0000000 0.0000000 0.0000011 7 8 9 10 1 -0.0004079 0.0005362 0.0005362 0.0005190 2 -0.0000020 0.0004826 0.0004826 -0.0008757 3 0.0000003 -0.0007266 0.0007285 0.0000011 Max gradient component = 8.757E-04 RMS gradient = 4.732E-04 Gradient time: CPU 2.14 s wall 2.19 s Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 10 124 0 0 0 0 0 0 Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 4 Coordinates (Angstroms) ATOM X Y Z 1 C 1.803832 0.000345 0.000000 2 H 1.435662 -0.514769 -0.892859 3 H 1.435662 -0.514769 0.892859 4 H 1.439218 1.032437 0.000000 5 H 2.897771 -0.001984 0.000000 6 C -1.803832 -0.000345 0.000000 7 H -2.897771 0.001984 0.000000 8 H -1.435662 0.514769 -0.892859 9 H -1.435662 0.514769 0.892859 10 H -1.439218 -1.032437 0.000000 Point Group: c2h Number of degrees of freedom: 8 Energy is -81.037020144 Hessian Updated using BFGS Update 8 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000404 0.023981 0.044626 0.062553 0.077495 0.254625 0.352453 0.555888 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00024634 Calculated Step too Large. Step scaled by 0.496258 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.002050 0.000300 NO Displacement 0.252467 0.001200 NO Energy change -0.000116 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.201001 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C 1.837128 0.000539 0.000000 2 H 1.469340 -0.514618 -0.892855 3 H 1.469340 -0.514618 0.892855 4 H 1.473476 1.032833 0.000000 5 H 2.931024 -0.002230 0.000000 6 C -1.837128 -0.000539 0.000000 7 H -2.931024 0.002230 0.000000 8 H -1.469340 0.514618 -0.892855 9 H -1.469340 0.514618 0.892855 10 H -1.473476 -1.032833 0.000000 ---------------------------------------------------- Molecular Point Group C2h NOp = 4 Largest Abelian Subgroup C2h NOp = 4 Nuclear Repulsion Energy = 41.0316740855 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 = 0.0000000014 hartrees Requested basis set is 6-31G(d) There are 24 shells and 46 basis functions A cutoff of 1.0D-11 yielded 290 shell pairs There are 1099 function pairs Smallest overlap matrix eigenvalue = 1.67E-02 Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88 Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 Geometry optimization detected. Setting ReadMinima to 0 Setting SaveMinima to 0 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -81.0369669581 8.83E-05 2 -81.0371242977 4.49E-06 3 -81.0371243057 1.68E-06 4 -81.0371243067 3.19E-07 5 -81.0371243066 2.00E-07 6 -81.0371243068 6.17E-09 Convergence criterion met --------------------------------------- SCF time: CPU 3.00 s wall 3.43 s SCF energy in the final basis set = -81.0371243068 Total energy in the final basis set = -81.0371243068 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Restricted -- Occupied -- -10.167 -10.167 -0.692 -0.687 -0.394 -0.391 -0.391 -0.385 1 Bu 1 Ag 2 Ag 2 Bu 3 Ag 3 Bu 1 Au 4 Ag -0.385 -0.383 1 Bg 4 Bu -- Virtual -- 0.091 0.150 0.166 0.167 0.167 0.187 0.187 0.187 5 Ag 5 Bu 2 Au 6 Bu 6 Ag 7 Bu 7 Ag 2 Bg 0.450 0.526 0.526 0.544 0.544 0.689 0.883 0.884 8 Ag 3 Au 8 Bu 3 Bg 9 Ag 9 Bu 4 Au 10 Bu 0.890 0.906 0.919 0.919 0.931 1.008 1.076 1.141 10 Ag 11 Bu 11 Ag 4 Bg 12 Ag 12 Bu 13 Ag 13 Bu 1.658 1.658 1.658 1.658 2.227 2.236 2.236 2.253 14 Bu 14 Ag 5 Au 5 Bg 15 Ag 15 Bu 6 Au 16 Ag 2.253 2.291 4.163 4.200 6 Bg 16 Bu 17 Ag 17 Bu Beta MOs, Restricted -- Occupied -- -10.167 -10.167 -0.692 -0.687 -0.394 -0.391 -0.391 -0.385 1 Bu 1 Ag 2 Ag 2 Bu 3 Ag 3 Bu 1 Au 4 Ag -0.385 -0.383 1 Bg 4 Bu -- Virtual -- 0.091 0.150 0.166 0.167 0.167 0.187 0.187 0.187 5 Ag 5 Bu 2 Au 6 Bu 6 Ag 7 Bu 7 Ag 2 Bg 0.450 0.526 0.526 0.544 0.544 0.689 0.883 0.884 8 Ag 3 Au 8 Bu 3 Bg 9 Ag 9 Bu 4 Au 10 Bu 0.890 0.906 0.919 0.919 0.931 1.008 1.076 1.141 10 Ag 11 Bu 11 Ag 4 Bg 12 Ag 12 Bu 13 Ag 13 Bu 1.658 1.658 1.658 1.658 2.227 2.236 2.236 2.253 14 Bu 14 Ag 5 Au 5 Bg 15 Ag 15 Bu 6 Au 16 Ag 2.253 2.291 4.163 4.200 6 Bg 16 Bu 17 Ag 17 Bu -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.626434 2 H 0.157375 3 H 0.157375 4 H 0.157336 5 H 0.154349 6 C -0.626434 7 H 0.154349 8 H 0.157375 9 H 0.157375 10 H 0.157336 ---------------------------------------- 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 -16.5960 XY 0.0001 YY -16.5085 XZ 0.0000 YZ 0.0000 ZZ -16.5145 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 -353.7511 XXXY -0.0826 XXYY -69.0899 XYYY 1.3591 YYYY -30.2027 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -69.1179 XYZZ -1.4012 YYZZ -10.0727 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -30.2063 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of Coulomb and Exchange Energy 1 2 3 4 5 6 1 -1.5092109 0.6437944 0.6437944 0.6340027 -2.4423532 1.5092109 2 -0.0033535 1.1930574 1.1930574 -2.3887595 0.0057904 0.0033534 3 -0.0000000 2.0652051 -2.0652051 -0.0000000 0.0000000 -0.0000000 7 8 9 10 1 2.4423532 -0.6437944 -0.6437944 -0.6340027 2 -0.0057904 -1.1930574 -1.1930574 2.3887595 3 0.0000000 2.0652051 -2.0652051 -0.0000000 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0001865 -0.0004375 -0.0004375 -0.0004029 0.0003664 -0.0001873 2 0.0001169 -0.0004610 -0.0004610 0.0008030 0.0000008 -0.0001173 3 -0.0000015 -0.0006514 0.0006486 0.0000000 0.0000000 0.0000011 7 8 9 10 1 -0.0003668 0.0004379 0.0004379 0.0004033 2 -0.0000005 0.0004615 0.0004615 -0.0008039 3 0.0000002 -0.0006491 0.0006509 0.0000011 Max gradient component = 8.039E-04 RMS gradient = 4.199E-04 Gradient time: CPU 2.10 s wall 2.15 s Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 10 124 0 0 0 0 0 0 Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 5 Coordinates (Angstroms) ATOM X Y Z 1 C 1.837128 0.000539 0.000000 2 H 1.469340 -0.514618 -0.892855 3 H 1.469340 -0.514618 0.892855 4 H 1.473476 1.032833 0.000000 5 H 2.931024 -0.002230 0.000000 6 C -1.837128 -0.000539 0.000000 7 H -2.931024 0.002230 0.000000 8 H -1.469340 0.514618 -0.892855 9 H -1.469340 0.514618 0.892855 10 H -1.473476 -1.032833 0.000000 Point Group: c2h Number of degrees of freedom: 8 Energy is -81.037124307 Hessian Updated using BFGS Update 8 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000309 0.023980 0.044643 0.062455 0.077513 0.254626 0.352448 0.528154 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00019888 Calculated Step too Large. Step scaled by 0.489101 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.001854 0.000300 NO Displacement 0.252620 0.001200 NO Energy change -0.000104 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.200982 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C 1.870452 0.000648 0.000000 2 H 1.503054 -0.514117 -0.892559 3 H 1.503054 -0.514117 0.892559 4 H 1.507717 1.032669 0.000000 5 H 2.964172 -0.002511 0.000000 6 C -1.870452 -0.000648 0.000000 7 H -2.964172 0.002511 0.000000 8 H -1.503054 0.514117 -0.892559 9 H -1.503054 0.514117 0.892559 10 H -1.507717 -1.032669 0.000000 ---------------------------------------------------- Molecular Point Group C2h NOp = 4 Largest Abelian Subgroup C2h NOp = 4 Nuclear Repulsion Energy = 40.7942800807 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 = 0.0000000015 hartrees Requested basis set is 6-31G(d) There are 24 shells and 46 basis functions A cutoff of 1.0D-11 yielded 284 shell pairs There are 1093 function pairs Smallest overlap matrix eigenvalue = 1.68E-02 Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88 Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 Geometry optimization detected. Setting ReadMinima to 0 Setting SaveMinima to 0 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -81.0378100320 9.05E-05 2 -81.0372065188 4.69E-06 3 -81.0372065281 1.95E-06 4 -81.0372065289 1.17E-06 5 -81.0372065293 1.80E-07 6 -81.0372065293 1.31E-08 7 -81.0372065291 6.08E-10 Convergence criterion met --------------------------------------- SCF time: CPU 3.26 s wall 4.04 s SCF energy in the final basis set = -81.0372065291 Total energy in the final basis set = -81.0372065291 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Restricted -- Occupied -- -10.167 -10.167 -0.691 -0.688 -0.394 -0.391 -0.391 -0.386 1 Bu 1 Ag 2 Ag 2 Bu 3 Ag 3 Bu 1 Au 4 Ag -0.386 -0.383 1 Bg 4 Bu -- Virtual -- 0.092 0.149 0.167 0.167 0.167 0.186 0.187 0.187 5 Ag 5 Bu 2 Au 6 Bu 6 Ag 7 Bu 7 Ag 2 Bg 0.452 0.527 0.527 0.543 0.543 0.677 0.883 0.884 8 Ag 3 Au 8 Bu 3 Bg 9 Ag 9 Bu 4 Au 10 Bu 0.890 0.907 0.919 0.919 0.931 1.003 1.079 1.134 10 Ag 11 Bu 11 Ag 4 Bg 12 Ag 12 Bu 13 Ag 13 Bu 1.657 1.657 1.657 1.657 2.227 2.237 2.237 2.252 14 Bu 14 Ag 5 Au 5 Bg 15 Ag 15 Bu 6 Au 16 Ag 2.253 2.288 4.165 4.198 6 Bg 16 Bu 17 Ag 17 Bu Beta MOs, Restricted -- Occupied -- -10.167 -10.167 -0.691 -0.688 -0.394 -0.391 -0.391 -0.386 1 Bu 1 Ag 2 Ag 2 Bu 3 Ag 3 Bu 1 Au 4 Ag -0.386 -0.383 1 Bg 4 Bu -- Virtual -- 0.092 0.149 0.167 0.167 0.167 0.186 0.187 0.187 5 Ag 5 Bu 2 Au 6 Bu 6 Ag 7 Bu 7 Ag 2 Bg 0.452 0.527 0.527 0.543 0.543 0.677 0.883 0.884 8 Ag 3 Au 8 Bu 3 Bg 9 Ag 9 Bu 4 Au 10 Bu 0.890 0.907 0.919 0.919 0.931 1.003 1.079 1.134 10 Ag 11 Bu 11 Ag 4 Bg 12 Ag 12 Bu 13 Ag 13 Bu 1.657 1.657 1.657 1.657 2.227 2.237 2.237 2.252 14 Bu 14 Ag 5 Au 5 Bg 15 Ag 15 Bu 6 Au 16 Ag 2.253 2.288 4.165 4.198 6 Bg 16 Bu 17 Ag 17 Bu -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.626950 2 H 0.157447 3 H 0.157447 4 H 0.157413 5 H 0.154643 6 C -0.626950 7 H 0.154643 8 H 0.157447 9 H 0.157447 10 H 0.157413 ---------------------------------------- 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 -16.5821 XY 0.0000 YY -16.5053 XZ 0.0000 YZ 0.0000 ZZ -16.5104 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 -365.7003 XXXY -0.1023 XXYY -71.1620 XYYY 1.3855 YYYY -30.1779 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -71.1909 XYZZ -1.4404 YYZZ -10.0659 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -30.1837 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of Coulomb and Exchange Energy 1 2 3 4 5 6 1 -1.4550944 0.6472306 0.6472306 0.6364692 -2.4381433 1.4550944 2 -0.0029312 1.1885859 1.1885859 -2.3811385 0.0066028 0.0029312 3 0.0000000 2.0587390 -2.0587390 -0.0000000 0.0000000 0.0000000 7 8 9 10 1 2.4381433 -0.6472306 -0.6472306 -0.6364692 2 -0.0066028 -1.1885859 -1.1885859 2.3811385 3 -0.0000000 2.0587390 -2.0587390 0.0000000 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0000200 -0.0002581 -0.0002581 -0.0002212 0.0002387 0.0000192 2 0.0001051 -0.0002735 -0.0002734 0.0004454 0.0000004 -0.0001055 3 -0.0000015 -0.0003479 0.0003452 0.0000000 0.0000000 0.0000011 7 8 9 10 1 -0.0002390 0.0002585 0.0002585 0.0002217 2 -0.0000002 0.0002740 0.0002740 -0.0004463 3 0.0000002 -0.0003457 0.0003474 0.0000011 Max gradient component = 4.463E-04 RMS gradient = 2.366E-04 Gradient time: CPU 2.11 s wall 2.15 s Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 10 124 0 0 0 0 0 0 Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 6 Coordinates (Angstroms) ATOM X Y Z 1 C 1.870452 0.000648 0.000000 2 H 1.503054 -0.514117 -0.892559 3 H 1.503054 -0.514117 0.892559 4 H 1.507717 1.032669 0.000000 5 H 2.964172 -0.002511 0.000000 6 C -1.870452 -0.000648 0.000000 7 H -2.964172 0.002511 0.000000 8 H -1.503054 0.514117 -0.892559 9 H -1.503054 0.514117 0.892559 10 H -1.507717 -1.032669 0.000000 Point Group: c2h Number of degrees of freedom: 8 Energy is -81.037206529 Hessian Updated using BFGS Update 8 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000291 0.023976 0.044623 0.062327 0.077500 0.254626 0.352583 0.524814 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00012550 Calculated Step too Large. Step scaled by 0.552830 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.001030 0.000300 NO Displacement 0.252881 0.001200 NO Energy change -0.000082 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.201091 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C 1.903878 0.000701 0.000000 2 H 1.536761 -0.513509 -0.892233 3 H 1.536761 -0.513509 0.892233 4 H 1.541888 1.032335 0.000000 5 H 2.997389 -0.002800 0.000000 6 C -1.903878 -0.000701 0.000000 7 H -2.997389 0.002800 0.000000 8 H -1.536761 0.513509 -0.892233 9 H -1.536761 0.513509 0.892233 10 H -1.541888 -1.032335 0.000000 ---------------------------------------------------- Molecular Point Group C2h NOp = 4 Largest Abelian Subgroup C2h NOp = 4 Nuclear Repulsion Energy = 40.5662094809 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 = 0.0000000016 hartrees Requested basis set is 6-31G(d) There are 24 shells and 46 basis functions A cutoff of 1.0D-11 yielded 278 shell pairs There are 1087 function pairs Smallest overlap matrix eigenvalue = 1.68E-02 Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88 Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 Geometry optimization detected. Setting ReadMinima to 0 Setting SaveMinima to 0 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -81.0379974462 8.62E-05 2 -81.0372610998 5.02E-06 3 -81.0372611099 1.54E-06 4 -81.0372611104 7.65E-07 5 -81.0372611102 2.28E-07 6 -81.0372611106 1.43E-08 7 -81.0372611104 8.19E-10 Convergence criterion met --------------------------------------- SCF time: CPU 3.14 s wall 3.74 s SCF energy in the final basis set = -81.0372611104 Total energy in the final basis set = -81.0372611104 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Restricted -- Occupied -- -10.166 -10.166 -0.691 -0.688 -0.393 -0.391 -0.391 -0.386 1 Bu 1 Ag 2 Ag 2 Bu 3 Ag 3 Bu 1 Au 4 Ag -0.386 -0.384 1 Bg 4 Bu -- Virtual -- 0.092 0.148 0.167 0.167 0.168 0.185 0.187 0.187 5 Ag 5 Bu 2 Au 6 Bu 6 Ag 7 Bu 7 Ag 2 Bg 0.454 0.527 0.527 0.542 0.542 0.666 0.884 0.884 8 Ag 8 Bu 3 Au 3 Bg 9 Ag 9 Bu 4 Au 10 Bu 0.890 0.907 0.918 0.919 0.932 0.998 1.082 1.128 10 Ag 11 Bu 11 Ag 4 Bg 12 Ag 12 Bu 13 Ag 13 Bu 1.657 1.657 1.657 1.657 2.226 2.238 2.239 2.252 14 Bu 14 Ag 5 Au 5 Bg 15 Ag 15 Bu 6 Au 16 Ag 2.252 2.285 4.167 4.196 6 Bg 16 Bu 17 Ag 17 Bu Beta MOs, Restricted -- Occupied -- -10.166 -10.166 -0.691 -0.688 -0.393 -0.391 -0.391 -0.386 1 Bu 1 Ag 2 Ag 2 Bu 3 Ag 3 Bu 1 Au 4 Ag -0.386 -0.384 1 Bg 4 Bu -- Virtual -- 0.092 0.148 0.167 0.167 0.168 0.185 0.187 0.187 5 Ag 5 Bu 2 Au 6 Bu 6 Ag 7 Bu 7 Ag 2 Bg 0.454 0.527 0.527 0.542 0.542 0.666 0.884 0.884 8 Ag 8 Bu 3 Au 3 Bg 9 Ag 9 Bu 4 Au 10 Bu 0.890 0.907 0.918 0.919 0.932 0.998 1.082 1.128 10 Ag 11 Bu 11 Ag 4 Bg 12 Ag 12 Bu 13 Ag 13 Bu 1.657 1.657 1.657 1.657 2.226 2.238 2.239 2.252 14 Bu 14 Ag 5 Au 5 Bg 15 Ag 15 Bu 6 Au 16 Ag 2.252 2.285 4.167 4.196 6 Bg 16 Bu 17 Ag 17 Bu -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.627488 2 H 0.157536 3 H 0.157536 4 H 0.157493 5 H 0.154924 6 C -0.627488 7 H 0.154924 8 H 0.157536 9 H 0.157536 10 H 0.157493 ---------------------------------------- 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 -16.5700 XY 0.0001 YY -16.5032 XZ 0.0000 YZ 0.0000 ZZ -16.5058 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 -377.8827 XXXY -0.1195 XXYY -73.2777 XYYY 1.4135 YYYY -30.1502 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -73.3034 XYZZ -1.4774 YYZZ -10.0583 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -30.1584 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of Coulomb and Exchange Energy 1 2 3 4 5 6 1 -1.4042808 0.6510628 0.6510628 0.6395434 -2.4343311 1.4042808 2 -0.0016243 1.1836836 1.1836836 -2.3734060 0.0073113 0.0016243 3 0.0000000 2.0527331 -2.0527331 -0.0000000 0.0000000 0.0000000 7 8 9 10 1 2.4343311 -0.6510628 -0.6510628 -0.6395434 2 -0.0073113 -1.1836836 -1.1836836 2.3734060 3 0.0000000 2.0527331 -2.0527331 -0.0000000 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0002188 -0.0000748 -0.0000748 -0.0000422 0.0000948 0.0002180 2 0.0000635 -0.0000504 -0.0000504 0.0000441 -0.0000001 -0.0000638 3 -0.0000014 -0.0000171 0.0000145 0.0000000 0.0000000 0.0000011 7 8 9 10 1 -0.0000951 0.0000752 0.0000752 0.0000426 2 0.0000003 0.0000508 0.0000509 -0.0000450 3 0.0000002 -0.0000149 0.0000167 0.0000010 Max gradient component = 2.188E-04 RMS gradient = 7.367E-05 Gradient time: CPU 2.01 s wall 2.06 s Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 10 124 0 0 0 0 0 0 Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 7 Coordinates (Angstroms) ATOM X Y Z 1 C 1.903878 0.000701 0.000000 2 H 1.536761 -0.513509 -0.892233 3 H 1.536761 -0.513509 0.892233 4 H 1.541888 1.032335 0.000000 5 H 2.997389 -0.002800 0.000000 6 C -1.903878 -0.000701 0.000000 7 H -2.997389 0.002800 0.000000 8 H -1.536761 0.513509 -0.892233 9 H -1.536761 0.513509 0.892233 10 H -1.541888 -1.032335 0.000000 Point Group: c2h Number of degrees of freedom: 8 Energy is -81.037261110 Hessian Updated using BFGS Update 8 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000298 0.023976 0.044602 0.062201 0.077477 0.254625 0.352661 0.544014 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00005211 Calculated Step too Large. Step scaled by 0.780850 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.000184 0.000300 YES Displacement 0.253188 0.001200 NO Energy change -0.000055 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.201221 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C 1.937431 0.000721 0.000000 2 H 1.570445 -0.512963 -0.892021 3 H 1.570445 -0.512963 0.892021 4 H 1.575947 1.032066 0.000000 5 H 3.030754 -0.003068 0.000000 6 C -1.937431 -0.000721 0.000000 7 H -3.030754 0.003068 0.000000 8 H -1.570445 0.512963 -0.892021 9 H -1.570445 0.512963 0.892021 10 H -1.575947 -1.032066 0.000000 ---------------------------------------------------- Molecular Point Group C2h NOp = 4 Largest Abelian Subgroup C2h NOp = 4 Nuclear Repulsion Energy = 40.3424519282 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 = 0.0000000017 hartrees Requested basis set is 6-31G(d) There are 24 shells and 46 basis functions A cutoff of 1.0D-11 yielded 276 shell pairs There are 1079 function pairs Smallest overlap matrix eigenvalue = 1.69E-02 Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88 Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 Geometry optimization detected. Setting ReadMinima to 0 Setting SaveMinima to 0 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -81.0377917260 7.14E-05 2 -81.0372874082 3.59E-06 3 -81.0372874130 9.81E-07 4 -81.0372874131 6.66E-07 5 -81.0372874132 7.15E-08 6 -81.0372874130 9.06E-09 Convergence criterion met --------------------------------------- SCF time: CPU 2.79 s wall 3.85 s SCF energy in the final basis set = -81.0372874130 Total energy in the final basis set = -81.0372874130 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Restricted -- Occupied -- -10.166 -10.166 -0.691 -0.688 -0.393 -0.390 -0.390 -0.387 1 Bu 1 Ag 2 Ag 2 Bu 3 Ag 1 Au 3 Bu 4 Ag -0.387 -0.384 1 Bg 4 Bu -- Virtual -- 0.093 0.146 0.167 0.168 0.169 0.185 0.187 0.187 5 Ag 5 Bu 2 Au 6 Bu 6 Ag 7 Bu 7 Ag 2 Bg 0.457 0.527 0.527 0.541 0.541 0.655 0.884 0.884 8 Ag 8 Bu 3 Au 3 Bg 9 Ag 9 Bu 4 Au 10 Bu 0.891 0.907 0.918 0.919 0.932 0.994 1.084 1.124 10 Ag 11 Bu 11 Ag 4 Bg 12 Ag 12 Bu 13 Ag 13 Bu 1.657 1.657 1.657 1.657 2.226 2.239 2.240 2.252 14 Bu 5 Au 14 Ag 5 Bg 15 Ag 15 Bu 6 Au 16 Ag 2.252 2.283 4.168 4.194 6 Bg 16 Bu 17 Ag 17 Bu Beta MOs, Restricted -- Occupied -- -10.166 -10.166 -0.691 -0.688 -0.393 -0.390 -0.390 -0.387 1 Bu 1 Ag 2 Ag 2 Bu 3 Ag 1 Au 3 Bu 4 Ag -0.387 -0.384 1 Bg 4 Bu -- Virtual -- 0.093 0.146 0.167 0.168 0.169 0.185 0.187 0.187 5 Ag 5 Bu 2 Au 6 Bu 6 Ag 7 Bu 7 Ag 2 Bg 0.457 0.527 0.527 0.541 0.541 0.655 0.884 0.884 8 Ag 8 Bu 3 Au 3 Bg 9 Ag 9 Bu 4 Au 10 Bu 0.891 0.907 0.918 0.919 0.932 0.994 1.084 1.124 10 Ag 11 Bu 11 Ag 4 Bg 12 Ag 12 Bu 13 Ag 13 Bu 1.657 1.657 1.657 1.657 2.226 2.239 2.240 2.252 14 Bu 5 Au 14 Ag 5 Bg 15 Ag 15 Bu 6 Au 16 Ag 2.252 2.283 4.168 4.194 6 Bg 16 Bu 17 Ag 17 Bu -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.627948 2 H 0.157603 3 H 0.157603 4 H 0.157538 5 H 0.155205 6 C -0.627948 7 H 0.155205 8 H 0.157603 9 H 0.157603 10 H 0.157538 ---------------------------------------- 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 -16.5596 XY 0.0002 YY -16.5024 XZ 0.0000 YZ 0.0000 ZZ -16.5019 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 -390.3164 XXXY -0.1349 XXYY -75.4432 XYYY 1.4433 YYYY -30.1295 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -75.4634 XYZZ -1.5140 YYZZ -10.0529 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -30.1395 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of Coulomb and Exchange Energy 1 2 3 4 5 6 1 -1.3563803 0.6550900 0.6550900 0.6430106 -2.4307380 1.3563803 2 -0.0000622 1.1786559 1.1786559 -2.3655875 0.0079498 0.0000622 3 -0.0000000 2.0468781 -2.0468781 -0.0000000 0.0000000 -0.0000000 7 8 9 10 1 2.4307380 -0.6550900 -0.6550900 -0.6430106 2 -0.0079498 -1.1786559 -1.1786559 2.3655875 3 0.0000000 2.0468781 -2.0468781 0.0000000 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0003122 0.0000692 0.0000692 0.0000902 -0.0000298 0.0003114 2 0.0000066 0.0001283 0.0001283 -0.0002547 -0.0000025 -0.0000069 3 -0.0000014 0.0002249 -0.0002274 0.0000000 0.0000000 0.0000011 7 8 9 10 1 0.0000295 -0.0000688 -0.0000688 -0.0000898 2 0.0000027 -0.0001278 -0.0001278 0.0002538 3 0.0000002 0.0002270 -0.0002253 0.0000010 Max gradient component = 3.122E-04 RMS gradient = 1.450E-04 Gradient time: CPU 2.00 s wall 2.06 s Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 10 124 0 0 0 0 0 0 Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 8 Coordinates (Angstroms) ATOM X Y Z 1 C 1.937431 0.000721 0.000000 2 H 1.570445 -0.512963 -0.892021 3 H 1.570445 -0.512963 0.892021 4 H 1.575947 1.032066 0.000000 5 H 3.030754 -0.003068 0.000000 6 C -1.937431 -0.000721 0.000000 7 H -3.030754 0.003068 0.000000 8 H -1.570445 0.512963 -0.892021 9 H -1.570445 0.512963 0.892021 10 H -1.575947 -1.032066 0.000000 Point Group: c2h Number of degrees of freedom: 8 Energy is -81.037287413 Hessian Updated using BFGS Update 8 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000298 0.023982 0.044592 0.062094 0.077455 0.254623 0.352400 0.562558 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00000752 Step Taken. Stepsize is 0.147055 Maximum Tolerance Cnvgd? Gradient 0.000585 0.000300 NO Displacement 0.124358 0.001200 NO Energy change -0.000026 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.098816 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C 1.954006 0.000710 0.000000 2 H 1.586945 -0.512869 -0.892125 3 H 1.586945 -0.512869 0.892125 4 H 1.592533 1.032144 0.000000 5 H 3.047272 -0.003149 0.000000 6 C -1.954006 -0.000710 0.000000 7 H -3.047272 0.003149 0.000000 8 H -1.586945 0.512869 -0.892125 9 H -1.586945 0.512869 0.892125 10 H -1.592533 -1.032144 0.000000 ---------------------------------------------------- Molecular Point Group C2h NOp = 4 Largest Abelian Subgroup C2h NOp = 4 Nuclear Repulsion Energy = 40.2293566810 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 = 0.0000000017 hartrees Requested basis set is 6-31G(d) There are 24 shells and 46 basis functions A cutoff of 1.0D-11 yielded 276 shell pairs There are 1079 function pairs Smallest overlap matrix eigenvalue = 1.69E-02 Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88 Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 Geometry optimization detected. Setting ReadMinima to 0 Setting SaveMinima to 0 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -81.0370830463 2.85E-05 2 -81.0372915932 4.71E-06 3 -81.0372915991 2.77E-06 4 -81.0372916010 7.92E-07 5 -81.0372916012 8.70E-08 6 -81.0372916009 2.22E-09 Convergence criterion met --------------------------------------- SCF time: CPU 2.80 s wall 3.68 s SCF energy in the final basis set = -81.0372916009 Total energy in the final basis set = -81.0372916009 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Restricted -- Occupied -- -10.166 -10.166 -0.691 -0.689 -0.393 -0.390 -0.390 -0.387 1 Bu 1 Ag 2 Ag 2 Bu 3 Ag 1 Au 3 Bu 1 Bg -0.387 -0.385 4 Ag 4 Bu -- Virtual -- 0.093 0.145 0.168 0.168 0.169 0.184 0.187 0.187 5 Ag 5 Bu 2 Au 6 Bu 6 Ag 7 Bu 7 Ag 2 Bg 0.459 0.527 0.528 0.540 0.540 0.650 0.884 0.884 8 Ag 8 Bu 3 Au 3 Bg 9 Ag 9 Bu 4 Au 10 Bu 0.891 0.907 0.917 0.918 0.932 0.991 1.085 1.122 10 Ag 11 Bu 11 Ag 4 Bg 12 Ag 12 Bu 13 Ag 13 Bu 1.657 1.657 1.657 1.657 2.226 2.240 2.240 2.252 5 Au 14 Bu 5 Bg 14 Ag 15 Ag 15 Bu 6 Au 6 Bg 2.252 2.281 4.169 4.194 16 Ag 16 Bu 17 Ag 17 Bu Beta MOs, Restricted -- Occupied -- -10.166 -10.166 -0.691 -0.689 -0.393 -0.390 -0.390 -0.387 1 Bu 1 Ag 2 Ag 2 Bu 3 Ag 1 Au 3 Bu 1 Bg -0.387 -0.385 4 Ag 4 Bu -- Virtual -- 0.093 0.145 0.168 0.168 0.169 0.184 0.187 0.187 5 Ag 5 Bu 2 Au 6 Bu 6 Ag 7 Bu 7 Ag 2 Bg 0.459 0.527 0.528 0.540 0.540 0.650 0.884 0.884 8 Ag 8 Bu 3 Au 3 Bg 9 Ag 9 Bu 4 Au 10 Bu 0.891 0.907 0.917 0.918 0.932 0.991 1.085 1.122 10 Ag 11 Bu 11 Ag 4 Bg 12 Ag 12 Bu 13 Ag 13 Bu 1.657 1.657 1.657 1.657 2.226 2.240 2.240 2.252 5 Au 14 Bu 5 Bg 14 Ag 15 Ag 15 Bu 6 Au 6 Bg 2.252 2.281 4.169 4.194 16 Ag 16 Bu 17 Ag 17 Bu -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.628059 2 H 0.157592 3 H 0.157592 4 H 0.157513 5 H 0.155362 6 C -0.628059 7 H 0.155362 8 H 0.157592 9 H 0.157592 10 H 0.157513 ---------------------------------------- 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 -16.5551 XY 0.0002 YY -16.5033 XZ 0.0000 YZ 0.0000 ZZ -16.5015 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 -396.5280 XXXY -0.1395 XXYY -76.5332 XYYY 1.4605 YYYY -30.1316 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -76.5504 XYZZ -1.5325 YYZZ -10.0541 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -30.1420 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of Coulomb and Exchange Energy 1 2 3 4 5 6 1 -1.3339972 0.6571228 0.6571228 0.6449518 -2.4289894 1.3339972 2 0.0006467 1.1761886 1.1761886 -2.3615350 0.0081198 -0.0006467 3 0.0000000 2.0438092 -2.0438092 -0.0000000 0.0000000 0.0000000 7 8 9 10 1 2.4289894 -0.6571228 -0.6571228 -0.6449518 2 -0.0081198 -1.1761886 -1.1761886 2.3615350 3 -0.0000000 2.0438092 -2.0438092 0.0000000 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0001882 0.0000709 0.0000709 0.0000850 -0.0000599 0.0001874 2 -0.0000236 0.0001243 0.0001243 -0.0002163 -0.0000039 0.0000232 3 -0.0000014 0.0001874 -0.0001899 0.0000000 0.0000000 0.0000011 7 8 9 10 1 0.0000596 -0.0000705 -0.0000705 -0.0000846 2 0.0000041 -0.0001238 -0.0001238 0.0002154 3 0.0000002 0.0001894 -0.0001878 0.0000010 Max gradient component = 2.163E-04 RMS gradient = 1.169E-04 Gradient time: CPU 2.01 s wall 2.08 s Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 10 124 0 0 0 0 0 0 Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 9 Coordinates (Angstroms) ATOM X Y Z 1 C 1.954006 0.000710 0.000000 2 H 1.586945 -0.512869 -0.892125 3 H 1.586945 -0.512869 0.892125 4 H 1.592533 1.032144 0.000000 5 H 3.047272 -0.003149 0.000000 6 C -1.954006 -0.000710 0.000000 7 H -3.047272 0.003149 0.000000 8 H -1.586945 0.512869 -0.892125 9 H -1.586945 0.512869 0.892125 10 H -1.592533 -1.032144 0.000000 Point Group: c2h Number of degrees of freedom: 8 Energy is -81.037291601 Hessian Updated using BFGS Update 8 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000271 0.023989 0.044600 0.061946 0.077419 0.254631 0.350553 0.512134 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = 0.00000000 Step Taken. Stepsize is 0.033663 Maximum Tolerance Cnvgd? Gradient 0.000508 0.000300 NO Displacement 0.028547 0.001200 NO Energy change -0.000004 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.022770 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C 1.957870 0.000697 0.000000 2 H 1.590729 -0.513005 -0.892281 3 H 1.590729 -0.513005 0.892281 4 H 1.596238 1.032301 0.000000 5 H 3.051169 -0.003103 0.000000 6 C -1.957870 -0.000697 0.000000 7 H -3.051169 0.003103 0.000000 8 H -1.590729 0.513005 -0.892281 9 H -1.590729 0.513005 0.892281 10 H -1.596238 -1.032301 0.000000 ---------------------------------------------------- Molecular Point Group C2h NOp = 4 Largest Abelian Subgroup C2h NOp = 4 Nuclear Repulsion Energy = 40.1994442995 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 = 0.0000000017 hartrees Requested basis set is 6-31G(d) There are 24 shells and 46 basis functions A cutoff of 1.0D-11 yielded 276 shell pairs There are 1079 function pairs Smallest overlap matrix eigenvalue = 1.70E-02 Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88 Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 Geometry optimization detected. Setting ReadMinima to 0 Setting SaveMinima to 0 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -81.0369208149 2.09E-05 2 -81.0372921397 4.09E-06 3 -81.0372921445 2.19E-06 4 -81.0372921458 6.82E-07 5 -81.0372921459 1.44E-07 6 -81.0372921460 2.93E-09 Convergence criterion met --------------------------------------- SCF time: CPU 2.72 s wall 3.15 s SCF energy in the final basis set = -81.0372921460 Total energy in the final basis set = -81.0372921460 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Restricted -- Occupied -- -10.166 -10.166 -0.691 -0.689 -0.393 -0.390 -0.390 -0.387 1 Bu 1 Ag 2 Ag 2 Bu 3 Ag 1 Au 3 Bu 1 Bg -0.387 -0.385 4 Ag 4 Bu -- Virtual -- 0.093 0.145 0.167 0.168 0.169 0.184 0.187 0.187 5 Ag 5 Bu 2 Au 6 Bu 6 Ag 7 Bu 7 Ag 2 Bg 0.459 0.528 0.528 0.540 0.540 0.649 0.884 0.884 8 Ag 8 Bu 3 Au 3 Bg 9 Ag 9 Bu 4 Au 10 Bu 0.891 0.907 0.917 0.918 0.932 0.991 1.085 1.121 10 Ag 11 Bu 11 Ag 4 Bg 12 Ag 12 Bu 13 Ag 13 Bu 1.657 1.657 1.657 1.657 2.226 2.239 2.239 2.251 5 Au 14 Bu 5 Bg 14 Ag 15 Ag 15 Bu 6 Au 6 Bg 2.251 2.281 4.169 4.193 16 Ag 16 Bu 17 Ag 17 Bu Beta MOs, Restricted -- Occupied -- -10.166 -10.166 -0.691 -0.689 -0.393 -0.390 -0.390 -0.387 1 Bu 1 Ag 2 Ag 2 Bu 3 Ag 1 Au 3 Bu 1 Bg -0.387 -0.385 4 Ag 4 Bu -- Virtual -- 0.093 0.145 0.167 0.168 0.169 0.184 0.187 0.187 5 Ag 5 Bu 2 Au 6 Bu 6 Ag 7 Bu 7 Ag 2 Bg 0.459 0.528 0.528 0.540 0.540 0.649 0.884 0.884 8 Ag 8 Bu 3 Au 3 Bg 9 Ag 9 Bu 4 Au 10 Bu 0.891 0.907 0.917 0.918 0.932 0.991 1.085 1.121 10 Ag 11 Bu 11 Ag 4 Bg 12 Ag 12 Bu 13 Ag 13 Bu 1.657 1.657 1.657 1.657 2.226 2.239 2.239 2.251 5 Au 14 Bu 5 Bg 14 Ag 15 Ag 15 Bu 6 Au 6 Bg 2.251 2.281 4.169 4.193 16 Ag 16 Bu 17 Ag 17 Bu -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.628013 2 H 0.157561 3 H 0.157561 4 H 0.157481 5 H 0.155410 6 C -0.628013 7 H 0.155410 8 H 0.157561 9 H 0.157561 10 H 0.157481 ---------------------------------------- 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 -16.5544 XY 0.0001 YY -16.5042 XZ 0.0000 YZ 0.0000 ZZ -16.5025 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 -397.9808 XXXY -0.1372 XXYY -76.7932 XYYY 1.4665 YYYY -30.1407 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -76.8104 XYZZ -1.5372 YYZZ -10.0569 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -30.1507 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of Coulomb and Exchange Energy 1 2 3 4 5 6 1 -1.3290276 0.6575728 0.6575728 0.6455539 -2.4285413 1.3290276 2 0.0005951 1.1757404 1.1757404 -2.3604426 0.0079863 -0.0005951 3 -0.0000000 2.0428450 -2.0428450 -0.0000000 -0.0000000 0.0000000 7 8 9 10 1 2.4285413 -0.6575728 -0.6575728 -0.6455539 2 -0.0079863 -1.1757404 -1.1757404 2.3604426 3 -0.0000000 2.0428450 -2.0428450 -0.0000000 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0000601 0.0000248 0.0000248 0.0000414 -0.0000327 0.0000593 2 -0.0000240 0.0000575 0.0000576 -0.0000829 -0.0000037 0.0000236 3 -0.0000014 0.0000750 -0.0000775 0.0000000 0.0000000 0.0000011 7 8 9 10 1 0.0000323 -0.0000244 -0.0000244 -0.0000410 2 0.0000039 -0.0000571 -0.0000571 0.0000821 3 0.0000002 0.0000770 -0.0000754 0.0000010 Max gradient component = 8.294E-05 RMS gradient = 4.699E-05 Gradient time: CPU 2.11 s wall 2.17 s Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 10 124 0 0 0 0 0 0 Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 10 Coordinates (Angstroms) ATOM X Y Z 1 C 1.957870 0.000697 0.000000 2 H 1.590729 -0.513005 -0.892281 3 H 1.590729 -0.513005 0.892281 4 H 1.596238 1.032301 0.000000 5 H 3.051169 -0.003103 0.000000 6 C -1.957870 -0.000697 0.000000 7 H -3.051169 0.003103 0.000000 8 H -1.590729 0.513005 -0.892281 9 H -1.590729 0.513005 0.892281 10 H -1.596238 -1.032301 0.000000 Point Group: c2h Number of degrees of freedom: 8 Energy is -81.037292146 Hessian Updated using BFGS Update 8 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.000286 0.023488 0.044605 0.061908 0.077240 0.254540 0.330489 0.370922 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = 0.00000000 Step Taken. Stepsize is 0.005853 Maximum Tolerance Cnvgd? Gradient 0.000207 0.000300 YES Displacement 0.004892 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) 1.093091 H ( 3) 1.093091 1.784563 H ( 4) 1.093154 1.784423 1.784423 H ( 5) 1.093306 1.785792 1.785792 1.785745 C ( 6) 3.915739 3.694750 3.694750 3.701184 5.009039 H ( 7) 5.009039 4.754971 4.754971 4.760005 6.102342 1.093306 H ( 8) 3.694750 3.342808 3.789331 3.350014 4.754971 1.093091 H ( 9) 3.694750 3.789331 3.342808 3.350014 4.754971 1.093091 H ( 10) 3.701184 3.350014 3.350014 3.801905 4.760005 1.093154 H ( 7) H ( 8) H ( 9) H ( 8) 1.785792 H ( 9) 1.785792 1.784563 H ( 10) 1.785745 1.784423 1.784423 Final energy is -81.0372921459515 ****************************** ** OPTIMIZATION CONVERGED ** ****************************** Z-matrix Print: $molecule 0,1 1 C 2 H 1 1.093091 3 H 1 1.093091 2 109.430624 4 H 1 1.093154 2 109.413328 3 -119.869000 0 5 H 1 1.093306 2 109.526261 3 120.076255 0 6 H 2 3.342808 1 100.103058 3 75.416043 0 7 C 6 1.093091 2 100.103058 1 -67.977178 0 8 H 7 1.093091 6 109.430624 2 75.416043 0 9 H 7 1.093154 6 109.413328 2 -44.452958 0 10 H 7 1.093306 6 109.526261 2 -164.507702 0 $end Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Restricted -- Occupied -- -10.166 -10.166 -0.691 -0.689 -0.393 -0.390 -0.390 -0.387 1 Bu 1 Ag 2 Ag 2 Bu 3 Ag 1 Au 3 Bu 1 Bg -0.387 -0.385 4 Ag 4 Bu -- Virtual -- 0.093 0.145 0.167 0.168 0.169 0.184 0.187 0.187 5 Ag 5 Bu 2 Au 6 Bu 6 Ag 7 Bu 7 Ag 2 Bg 0.459 0.528 0.528 0.540 0.540 0.649 0.884 0.884 8 Ag 8 Bu 3 Au 3 Bg 9 Ag 9 Bu 4 Au 10 Bu 0.891 0.907 0.917 0.918 0.932 0.991 1.085 1.121 10 Ag 11 Bu 11 Ag 4 Bg 12 Ag 12 Bu 13 Ag 13 Bu 1.657 1.657 1.657 1.657 2.226 2.239 2.239 2.251 5 Au 14 Bu 5 Bg 14 Ag 15 Ag 15 Bu 6 Au 6 Bg 2.251 2.281 4.169 4.193 16 Ag 16 Bu 17 Ag 17 Bu Beta MOs, Restricted -- Occupied -- -10.166 -10.166 -0.691 -0.689 -0.393 -0.390 -0.390 -0.387 1 Bu 1 Ag 2 Ag 2 Bu 3 Ag 1 Au 3 Bu 1 Bg -0.387 -0.385 4 Ag 4 Bu -- Virtual -- 0.093 0.145 0.167 0.168 0.169 0.184 0.187 0.187 5 Ag 5 Bu 2 Au 6 Bu 6 Ag 7 Bu 7 Ag 2 Bg 0.459 0.528 0.528 0.540 0.540 0.649 0.884 0.884 8 Ag 8 Bu 3 Au 3 Bg 9 Ag 9 Bu 4 Au 10 Bu 0.891 0.907 0.917 0.918 0.932 0.991 1.085 1.121 10 Ag 11 Bu 11 Ag 4 Bg 12 Ag 12 Bu 13 Ag 13 Bu 1.657 1.657 1.657 1.657 2.226 2.239 2.239 2.251 5 Au 14 Bu 5 Bg 14 Ag 15 Ag 15 Bu 6 Au 6 Bg 2.251 2.281 4.169 4.193 16 Ag 16 Bu 17 Ag 17 Bu -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.628013 2 H 0.157561 3 H 0.157561 4 H 0.157481 5 H 0.155410 6 C -0.628013 7 H 0.155410 8 H 0.157561 9 H 0.157561 10 H 0.157481 ---------------------------------------- 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 -16.5544 XY 0.0001 YY -16.5042 XZ 0.0000 YZ 0.0000 ZZ -16.5025 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 -397.9808 XXXY -0.1372 XXYY -76.7932 XYYY 1.4665 YYYY -30.1407 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -76.8104 XYZZ -1.5372 YYZZ -10.0569 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -30.1507 ----------------------------------------------------------------- Archival summary: 1\1\dellman2\OPT\ProcedureUnspecified\6-31G*\28\distrib\TueSep2022:39:102011TueSep2022:39:102011\0\\#,OPT,ProcedureUnspecified,6-31G*,\\0,1\C\H,1,1.09309\H,1,1.09309,2,109.431\H,1,1.09315,2,109.413,3,-119.869,0\H,1,1.09331,2,109.526,3,120.076,0\H,2,3.34281,1,100.103,3,75.416,0\C,6,1.09309,2,100.103,1,-67.9772,0\H,7,1.09309,6,109.431,2,75.416,0\H,7,1.09315,6,109.413,2,-44.453,0\H,7,1.09331,6,109.526,2,-164.508,0\\\@ Total job time: 64.10s(wall), 52.62s(cpu) Tue Sep 20 22:39:10 2011 ************************************************************* * * * 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 dellman2.q-chem.com - thread support 0 initial socket setup ...start initial socket setup ...done now start server 0 ... 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, 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. Additional authors for Version 4.0: A. Aspuru-Guzik, C. Chang, R. G. Edgar, E. Sundstrom, J. Parkhill, K. Lawler, M. Gordon, M. Schmidt, N. Shenvi, D. Lambrecht, M. Goldey, R. Olivares-Amaya, Y. Bernard, L. Vogt, M. Watson, J. Liu, S. Yeganeh, B. Kaduk, O. Vydrov, X. Xu, I. Kaliman, K. Khistyaev, N. Russ, I.Y. Zhang, W.A. Goddard III, F. Liu, R. King , A. Landau, M. Wormit, A. Dreuw, M. Diedenhofen, A. Klamt, A.W. Lange, D. Ghosh, D. Kosenkov, T. Kuz, A. Landau, D. Zuev, J. Deng, S.P. Mao, Y.C. Su, D. Small Q-Chem, Version 4.0, Q-Chem, Inc., Pittsburgh, PA (2007). Intel X86 Linux Version 4.0.0.1 Beta Q-chem begins on Tue Sep 20 22:39:12 2011 Host: dellman2 0 Parallel job on 1 processors 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 Finally everything over in PARseQInput -------------------------------------------------------------- User input: -------------------------------------------------------------- $molecule READ $end $rem jobtype sp exchange B3LYP basis 6-311++G** DFT_D EMPIRICAL_GRIMME3 DFT_D3_RS6 1261 DFT_D3_S8 1703 DFT_D3_3BODY FALSE $end -------------------------------------------------------------- ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C 1.957870 -0.000040 0.000000 2 H 1.590536 -0.513603 -0.892281 3 H 1.590536 -0.513603 0.892281 4 H 1.596626 1.031701 0.000000 5 H 3.051168 -0.004250 0.000000 6 C -1.957870 0.000040 0.000000 7 H -3.051168 0.004250 0.000000 8 H -1.590536 0.513603 -0.892281 9 H -1.590536 0.513603 0.892281 10 H -1.596626 -1.031701 0.000000 ---------------------------------------------------- Molecular Point Group C2h NOp = 4 Largest Abelian Subgroup C2h NOp = 4 Nuclear Repulsion Energy = 40.1986720880 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) 1.093091 H ( 3) 1.093091 1.784563 H ( 4) 1.093154 1.784423 1.784423 H ( 5) 1.093306 1.785792 1.785792 1.785745 C ( 6) 3.915739 3.694750 3.694750 3.701184 5.009039 H ( 7) 5.009039 4.754971 4.754971 4.760005 6.102342 1.093306 H ( 8) 3.694750 3.342808 3.789331 3.350014 4.754971 1.093091 H ( 9) 3.694750 3.789331 3.342808 3.350014 4.754971 1.093091 H ( 10) 3.701184 3.350014 3.350014 3.801905 4.760005 1.093154 H ( 7) H ( 8) H ( 9) H ( 8) 1.785792 H ( 9) 1.785792 1.784563 H ( 10) 1.785745 1.784423 1.784423 A cutoff of 1.0D-08 yielded 1225 shell pairs There are 4478 function pairs ( 4665 Cartesian) Smallest overlap matrix eigenvalue = 7.13E-04 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000027 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88 Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-05 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -80.8807124319 4.80E-02 2 -80.9411926695 9.98E-03 3 -80.9291794706 1.03E-02 4 -81.0689154918 1.05E-04 5 -81.0689580145 1.44E-05 6 -81.0689708059 4.43E-06 Convergence criterion met --------------------------------------- SCF time: CPU 8.59 s wall 9.61 s SCF energy in the final basis set = -81.0689708059 Total energy in the final basis set = -81.0689708059 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Restricted -- Occupied -- -10.153 -10.153 -0.697 -0.694 -0.399 -0.396 -0.396 -0.393 1 Bu 1 Ag 2 Ag 2 Bu 3 Ag 1 Au 3 Bu 1 Bg -0.393 -0.390 4 Ag 4 Bu -- Virtual -- -0.012 0.011 0.032 0.032 0.042 0.059 0.059 0.066 5 Ag 5 Bu 6 Bu 2 Au 6 Ag 7 Ag 2 Bg 7 Bu 0.079 0.079 0.101 0.107 0.107 0.138 0.142 0.178 8 Ag 3 Bg 9 Ag 3 Au 8 Bu 10 Ag 9 Bu 10 Bu 0.182 0.182 0.192 0.205 0.205 0.259 0.274 0.313 4 Au 11 Bu 11 Ag 12 Ag 4 Bg 12 Bu 13 Bu 13 Ag 0.415 0.415 0.415 0.415 0.466 0.521 0.613 0.655 14 Bu 5 Au 5 Bg 14 Ag 15 Ag 15 Bu 16 Ag 6 Au 0.655 0.666 0.666 0.670 0.681 0.743 0.833 0.857 16 Bu 17 Ag 6 Bg 18 Ag 17 Bu 18 Bu 19 Bu 19 Ag 0.967 0.967 0.968 0.968 1.453 1.453 1.453 1.453 7 Au 20 Bu 20 Ag 7 Bg 8 Bg 21 Ag 8 Au 9 Bg 1.453 1.454 1.524 1.542 1.542 1.553 1.553 1.661 9 Au 21 Bu 22 Ag 22 Bu 10 Au 10 Bg 23 Ag 23 Bu 1.910 1.910 1.917 1.917 1.918 1.963 2.311 2.311 24 Bu 11 Au 24 Ag 11 Bg 25 Ag 25 Bu 26 Bu 12 Au 2.312 2.312 2.345 2.363 2.475 2.475 2.480 2.515 26 Ag 12 Bg 27 Ag 27 Bu 13 Bg 28 Ag 29 Ag 28 Bu 2.515 2.557 2.557 2.558 2.559 2.559 2.564 2.669 13 Au 30 Ag 14 Bg 29 Bu 30 Bu 14 Au 31 Ag 31 Bu 2.918 3.078 3.790 3.791 3.791 3.793 3.793 3.800 32 Ag 32 Bu 33 Bu 33 Ag 15 Bg 34 Bu 15 Au 34 Ag 24.025 24.028 35 Bu 35 Ag Beta MOs, Restricted -- Occupied -- -10.153 -10.153 -0.697 -0.694 -0.399 -0.396 -0.396 -0.393 1 Bu 1 Ag 2 Ag 2 Bu 3 Ag 1 Au 3 Bu 1 Bg -0.393 -0.390 4 Ag 4 Bu -- Virtual -- -0.012 0.011 0.032 0.032 0.042 0.059 0.059 0.066 5 Ag 5 Bu 6 Bu 2 Au 6 Ag 7 Ag 2 Bg 7 Bu 0.079 0.079 0.101 0.107 0.107 0.138 0.142 0.178 8 Ag 3 Bg 9 Ag 3 Au 8 Bu 10 Ag 9 Bu 10 Bu 0.182 0.182 0.192 0.205 0.205 0.259 0.274 0.313 4 Au 11 Bu 11 Ag 12 Ag 4 Bg 12 Bu 13 Bu 13 Ag 0.415 0.415 0.415 0.415 0.466 0.521 0.613 0.655 14 Bu 5 Au 5 Bg 14 Ag 15 Ag 15 Bu 16 Ag 6 Au 0.655 0.666 0.666 0.670 0.681 0.743 0.833 0.857 16 Bu 17 Ag 6 Bg 18 Ag 17 Bu 18 Bu 19 Bu 19 Ag 0.967 0.967 0.968 0.968 1.453 1.453 1.453 1.453 7 Au 20 Bu 20 Ag 7 Bg 8 Bg 21 Ag 8 Au 9 Bg 1.453 1.454 1.524 1.542 1.542 1.553 1.553 1.661 9 Au 21 Bu 22 Ag 22 Bu 10 Au 10 Bg 23 Ag 23 Bu 1.910 1.910 1.917 1.917 1.918 1.963 2.311 2.311 24 Bu 11 Au 24 Ag 11 Bg 25 Ag 25 Bu 26 Bu 12 Au 2.312 2.312 2.345 2.363 2.475 2.475 2.480 2.515 26 Ag 12 Bg 27 Ag 27 Bu 13 Bg 28 Ag 29 Ag 28 Bu 2.515 2.557 2.557 2.558 2.559 2.559 2.564 2.669 13 Au 30 Ag 14 Bg 29 Bu 30 Bu 14 Au 31 Ag 31 Bu 2.918 3.078 3.790 3.791 3.791 3.793 3.793 3.800 32 Ag 32 Bu 33 Bu 33 Ag 15 Bg 34 Bu 15 Au 34 Ag 24.025 24.028 35 Bu 35 Ag -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.545968 2 H 0.138069 3 H 0.138063 4 H 0.137849 5 H 0.131987 6 C -0.545971 7 H 0.131986 8 H 0.138069 9 H 0.138064 10 H 0.137852 ---------------------------------------- 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 -17.1260 XY 0.0006 YY -17.0256 XZ 0.0000 YZ 0.0000 ZZ -17.0237 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ -0.0001 XYZ 0.0000 YYZ 0.0000 XZZ 0.0000 YZZ 0.0000 ZZZ 0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -412.1009 XXXY -0.0786 XXYY -80.2220 XYYY 1.6117 YYYY -33.4168 XXXZ -0.0001 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -80.2421 XYZZ -1.5772 YYZZ -11.1479 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -33.4243 ----------------------------------------------------------------- Archival summary: 1\1\dellman2\SP\ProcedureUnspecified\BasisUnspecified\28\distrib\TueSep2022:39:222011TueSep2022:39:222011\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,1\C\H,1,1.09309\H,1,1.09309,2,109.431\H,1,1.09315,2,109.413,3,-119.869,0\H,1,1.09331,2,109.526,3,120.076,0\H,2,3.34281,1,100.103,3,75.416,0\C,6,1.09309,2,100.103,1,-67.9772,0\H,7,1.09309,6,109.431,2,75.416,0\H,7,1.09315,6,109.413,2,-44.453,0\H,7,1.09331,6,109.526,2,-164.508,0\\\@ Total job time: 9.76s(wall), 8.67s(cpu) Tue Sep 20 22:39:22 2011 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* 0 sent ACK to 0 now end server 0 ...