mFile = /scratch/qctk/qctk_2010.01.07/bin/mpi/machines Process 0 of 1 is on amdman1.q-chem.com - thread support 1 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, 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 Linux Version Q-chem begins on Fri Jan 8 16:21:16 2010 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 -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment Hirshfeld population calculation for water $end $molecule 0 1 O 0.000000 0.000000 -0.069336 H -0.759081 0.000000 -0.665332 H 0.759081 0.000000 -0.665332 $end $rem jobtype sp exchange b3lyp basis 6-31G hirshfeld true $end -------------------------------------------------------------- Writing REM_CC_EA 0 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 O 0.000000 0.000000 0.119199 2 H -0.759081 0.000000 -0.476797 3 H 0.759081 0.000000 -0.476797 ---------------------------------------------------- Molecular Point Group C2v NOp = 4 Largest Abelian Subgroup C2v NOp = 4 Nuclear Repulsion Energy = 9.1215911849 hartrees There are 5 alpha and 5 beta electrons Requested basis set is 6-31G There are 7 shells and 13 basis functions Total QAlloc Memory Limit 2000 MB Mega-Array Size 61 MB MEM_STATIC part 62 MB Distance Matrix (Angstroms) O ( 1) H ( 2) H ( 2) 0.965099 H ( 3) 0.965099 1.518162 A cutoff of 1.0D-08 yielded 28 shell pairs There are 103 function pairs Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 6.87E-02 Multipole matrices computed through 2nd order Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000002 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 -76.3929728960 2.38E-01 2 -76.3139825715 6.56E-02 3 -76.2771973364 8.32E-02 4 -76.3852091483 5.69E-04 5 -76.3852172062 8.42E-05 6 -76.3852192058 7.67E-06 Convergence criterion met --------------------------------------- SCF time: CPU 0.45 s wall 0.51 s Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Restricted -- Occupied -- -19.135 -1.017 -0.527 -0.358 -0.292 1 A1 2 A1 1 B1 3 A1 1 B2 -- Virtual -- 0.055 0.145 0.805 0.873 0.889 0.959 1.067 1.425 4 A1 2 B1 3 B1 5 A1 2 B2 6 A1 4 B1 7 A1 Beta MOs, Restricted -- Occupied -- -19.135 -1.017 -0.527 -0.358 -0.292 1 A1 2 A1 1 B1 3 A1 1 B2 -- Virtual -- 0.055 0.145 0.805 0.873 0.889 0.959 1.067 1.425 4 A1 2 B1 3 B1 5 A1 2 B2 6 A1 4 B1 7 A1 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.704975 2 H 0.352488 3 H 0.352488 ---------------------------------------- Sum of atomic charges = 0.000000 Performing Hirshfeld population analysis. Hirshfeld: calculating atomic densities. Hirshfeld: atomic densities completed in 0.29 sec. Hirshfeld: performing integration. Hirshfeld: integration completed in 0.07 sec. Hirshfeld Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.32 2 H 0.16 3 H 0.16 ---------------------------------------- Sum of atomic charges = 0.00 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z -2.4690 Tot 2.4690 Quadrupole Moments (Debye-Ang) XX -4.3408 XY 0.0000 YY -7.1770 XZ 0.0000 YZ 0.0000 ZZ -6.1369 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ -1.1251 XYZ 0.0000 YYZ -0.3865 XZZ 0.0000 YZZ 0.0000 ZZZ -1.3620 Hexadecapole Moments (Debye-Ang^3) XXXX -6.1356 XXXY 0.0000 XXYY -2.0933 XYYY 0.0000 YYYY -5.1680 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -1.7945 XYZZ 0.0000 YYZZ -1.9688 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -6.3573 ----------------------------------------------------------------- Total job time: 1.07s(wall), 0.90s(cpu) Fri Jan 8 16:21:17 2010 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* 0 sent ACK to 0 now end server 0 ...