MacSPARTAN '08 build 131 (Feb 4 2009) Wavefunction Developers: B.J. Deppmeier, A.J. Driessen, T.S. Hehre, W.J. Hehre, J.A. Johnson, P.E. Klunzinger, J.M. Leonard, I.N. Pham W.J. Pietro, Jianguo Yu Q-Chem Developers: 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. Khalliulin, 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, Wavefunction Inc. Sales: sales@wavefun.com Irvine CA Support: support@wavefun.com Web: www.wavefun.com Copyright © 1995 - 2009 ---------------------------------------------------- Job run on "dh124147.ch.liv.ac.uk" (iMac 3.06 Ghz[dual processor] Intel Pentium III) Spartan 'O6 Quantum Mechanics Module 131v4 Scratch files written to /tmp/qcscratch_craigwilson_40426// Macintosh (OS-X) Q-chem begins on Wed Jul 10 14:27:05 2013 Processing $rem in system registry ... MEM_TOTAL 928 # MB ... AO2MO_DISK 5120 # MB Processing $rem in /Applications/Spartan 08.app/Contents/SharedSupport//P4//../auxdir/config/preferences. (Site specific preferences) ... THRESH 9 ... SCF_CONVERGENCE 7 ... SMALL_PROD_XCMAT 9 ... BASIS_LIN_DEP_THRESH 5 ... SCF_ALGORITHM DIIS_GDM ... MAXSCF 100 ... MAXDIIS 50 ... THRESHDIIS -1 (i.e. don't switch on delta-E) ... ONEEXE_SPAR TRUE ... GUI GUI_SPARTAN ... TERSE_OUTPUT TRUE Processing $rem in input file ... JOBTYPE OPT ... TIDY_SYM TRUE ... EXCHANGE HF ... BASIS 3-21G* ... VARTHRESH 2 (default DFT) ... INCDFT TRUE (default DFT) ... GEOM_OPT_HESSIAN READ ... EXTERNAL_HESSIAN 1 ... GUI GUI_SPARTAN ... TERSE_OUTPUT TRUE Writing REM_CC_EA 0 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 Co 0.000000 0.000000 0.000142 2 O 1.181446 1.494052 1.179932 3 O 1.904563 0.000000 -1.179844 4 O -0.952282 -1.649400 -1.179844 5 O 0.703164 -1.770189 1.179932 6 O -1.884610 0.276136 1.179932 7 O -0.952282 1.649400 -1.179844 8 C 2.358103 1.903453 0.331417 9 C 2.955594 0.669102 -0.331498 10 C 0.469387 -2.993903 0.331417 11 C -0.898338 -2.894170 -0.331498 12 C -2.827490 1.090450 0.331417 13 C -2.057256 2.225069 -0.331498 14 O 2.769974 3.050978 0.195981 15 O 4.111187 0.280405 -0.196168 16 O -1.812756 -3.700594 -0.196168 17 O 1.257237 -3.924356 0.195981 18 O -4.027211 0.873379 0.195981 19 O -2.298431 3.420190 -0.196168 ---------------------------------------------------- Molecular Point Group C3 NOp = 3 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1859.5012469085 hartrees There are 81 alpha and 81 beta electrons 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 Requested basis set is 3-21G(d) There are 61 shells and 191 basis functions Total Memory Limit 928 MB Mega-Array Size 127 MB MEM_STATIC part 125 MB MacSPARTAN '08 Quantum Mechanics Program: (x86/Darwin) build 131v4 (3.1.Pw) ------------------------------------------------- - Entering fldman on Wed Jul 10 14:27:05 2013 - ------------------------------------------------- A cutoff of 1.0D-09 yielded 925 shell pairs There are 11301 function pairs Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 4.71E-03 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 = 0.0000000629 hartrees ------------------------------------------------- - Entering gesman on Wed Jul 10 14:27:06 2013 - ------------------------------------------------- Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational ------------------------------------------------- - Entering scfman on Wed Jul 10 14:27:06 2013 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -2494.6241741042 6.86E-02 2 -2492.2048397067 1.64E-02 3 -2491.8392454554 1.95E-02 4 -2487.7533709056 5.07E-02 VarThresh incresed to 3 to improve convergence. 5 -2484.3313848897 9.42E-02 6 -2484.1728768346 1.02E-01 VarThresh incresed to 4 to improve convergence. 7 -2482.3636682234 1.21E-01 VarThresh incresed to 5 to improve convergence. 8 -2481.6215461881 1.29E-01 VarThresh incresed to 6 to improve convergence. 9 -2481.6656882510 1.29E-01 10 -2443.2969371706 5.91E-02 VarThresh incresed to 7 to improve convergence. 11 -2445.1408393590 1.53E-01 12 -2442.1906444931 1.57E-01 VarThresh incresed to 8 to improve convergence. 13 -2448.4237950626 1.70E-01 14 -2484.6297546396 6.63E-02 15 -2456.9305111252 1.35E-01 16 -2455.2552526688 1.23E-01 17 -2474.2516843956 1.49E-01 18 -2473.8306927480 1.50E-01 19 -2471.8045376473 1.53E-01 VarThresh incresed to 9 to improve convergence. 20 -2471.7308549497 1.53E-01 21 -2492.3439038638 1.10E-02 22 -2497.9093146749 6.87E-02 23 -2495.3559001940 3.20E-02 24 -2495.2513044025 2.28E-02 25 -2492.7176811284 7.31E-03 26 -2491.4959433655 1.97E-02 VarThresh incresed to 10 to improve convergence. 27 -2491.2065728634 2.31E-02 28 -2492.0440833709 1.14E-02 29 -2491.8006696459 1.29E-02 VarThresh incresed to 11 to improve convergence. 30 -2491.7591506961 1.29E-02 VarThresh incresed to 12 to improve convergence. 31 -2491.7593524185 1.29E-02 VarThresh incresed to 13 to improve convergence. 32 -2488.8618754094 4.54E-02 33 -2490.1746088277 2.73E-02 VarThresh incresed to 14 to improve convergence. 34 -2489.9548352331 3.10E-02 VarThresh incresed to 15 to improve convergence. 35 -2488.2211235695 4.77E-02 36 -2491.5068232123 1.51E-02 37 -2491.0313887709 1.93E-02 VarThresh incresed to 16 to improve convergence. 38 -2490.6132086319 2.30E-02 VarThresh incresed to 17 to improve convergence. 39 -2490.6206712214 2.30E-02 VarThresh incresed to 18 to improve convergence. 40 -2488.8310111360 7.56E-02 41 -2491.1390998105 1.42E-02 42 -2493.6708146868 4.28E-02 43 -2489.4894028724 3.48E-02 VarThresh incresed to 19 to improve convergence. 44 -2488.8041042547 4.79E-02 45 -2488.5746210159 5.07E-02 46 -2488.3916459440 5.59E-02 VarThresh incresed to 20 to improve convergence. 47 -2488.4077225645 5.46E-02 VarThresh incresed to 21 to improve convergence. 48 -2488.2878484180 5.65E-02 VarThresh incresed to 22 to improve convergence. 49 -2488.2887965343 5.65E-02 50 -2449.8810668483 7.34E-02 Done DIIS. Switching to GDM (a) 51 -2456.5597291458 3.50E+00 Descent step 52 -2459.0171506601 7.47E-01 Line search: understep 53 -2482.7383647173 2.82E+00 Descent step 54 -2484.5213669670 2.35E+00 Descent step 55 -2486.0117768088 1.94E+00 Descent step 56 -2487.2533900353 1.55E+00 Descent step 57 -2488.2801140377 1.20E+00 Descent step 58 -2489.0144575981 8.68E-01 Descent step 59 -2489.5578316295 5.34E-01 Descent step 60 -2490.0563487464 3.05E-01 Descent step 61 -2490.5015179115 8.18E-01 Descent step 62 -2490.9862729686 1.73E-01 Descent step 63 -2491.1514911093 3.64E-01 Descent step 64 -2491.4675134824 8.70E-01 Descent step 65 -2492.2977197694 3.36E-01 Descent step 66 -2492.5719628003 1.81E-01 Descent step 67 -2492.6261365851 5.69E-01 Descent step 68 -2492.6803113772 4.48E-01 Descent step 69 -2492.7315316056 1.14E+00 Descent step 70 -2492.8866084976 6.73E-01 Descent step 71 -2493.0847270431 6.90E-01 Descent step 72 -2493.3155633292 3.37E-01 Descent step 73 -2493.5559259170 1.35E-01 Dog-leg BFGS step 74 -2493.6630056082 6.76E-02 Dog-leg BFGS step 75 -2493.6635569705 1.49E-01 Dog-leg BFGS step 76 -2493.6880355203 8.87E-02 Dog-leg BFGS step 77 -2493.5971647152 2.67E-01 Line search: overstep 78 -2493.7040514117 7.49E-02 Descent step 79 -2493.7157345303 2.02E-02 Normal BFGS step 80 -2493.7183183673 2.65E-02 Dog-leg BFGS step 81 -2493.7209246927 2.79E-02 Normal BFGS step 82 -2493.7202925566 3.16E-02 Line search: overstep 83 -2493.7227464286 1.61E-02 Descent step 84 -2493.7238267602 6.11E-03 Dog-leg BFGS step 85 -2493.7244632679 5.40E-03 Normal BFGS step 86 -2493.7249139102 3.20E-03 Normal BFGS step 87 -2493.7250918732 3.40E-03 Normal BFGS step 88 -2493.7252702841 3.90E-03 Normal BFGS step 89 -2493.7258481419 3.30E-03 Normal BFGS step 90 -2493.7262428469 2.27E-03 Normal BFGS step 91 -2493.7263762765 1.22E-03 Normal BFGS step 92 -2493.7264007986 3.13E-04 Normal BFGS step 93 -2493.7264043376 1.11E-04 Normal BFGS step 94 -2493.7264046638 4.14E-05 Normal BFGS step 95 -2493.7264048082 1.66E-05 Normal BFGS step 96 -2493.7264047365 1.03E-05 Line search: overstep 97 -2493.7264047925 8.30E-05 Line search: overstep 98 -2493.7264045994 9.03E-05 Line search: overstep 99 -2493.7264042353 9.10E-05 Line search: overstep 100 -2493.7264042808 9.11E-05 Convergence failure Spartan 'O6 Quantum Mechanics Module 131v4 Scratch files written to /tmp/qcscratch_craigwilson_40439// Macintosh (OS-X) Q-chem begins on Wed Jul 10 14:31:12 2013 Processing $rem in system registry ... MEM_TOTAL 928 # MB ... AO2MO_DISK 5120 # MB Processing $rem in /Applications/Spartan 08.app/Contents/SharedSupport//P4//../auxdir/config/preferences. (Site specific preferences) ... THRESH 9 ... SCF_CONVERGENCE 7 ... SMALL_PROD_XCMAT 9 ... BASIS_LIN_DEP_THRESH 5 ... SCF_ALGORITHM DIIS_GDM ... MAXSCF 100 ... MAXDIIS 50 ... THRESHDIIS -1 (i.e. don't switch on delta-E) ... ONEEXE_SPAR TRUE ... GUI GUI_SPARTAN ... TERSE_OUTPUT TRUE Processing $rem in input file ... JOBTYPE OPT ... TIDY_SYM TRUE ... EXCHANGE HF ... BASIS 3-21G* ... VARTHRESH 2 (default DFT) ... INCDFT TRUE (default DFT) ... GEOM_OPT_HESSIAN READ ... EXTERNAL_HESSIAN 1 ... GUI GUI_SPARTAN ... TERSE_OUTPUT TRUE Writing REM_CC_EA 0 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 Co 0.000000 0.000000 0.000142 2 O 1.181446 1.494052 1.179932 3 O 1.904563 0.000000 -1.179844 4 O -0.952282 -1.649400 -1.179844 5 O 0.703164 -1.770189 1.179932 6 O -1.884610 0.276136 1.179932 7 O -0.952282 1.649400 -1.179844 8 C 2.358103 1.903453 0.331417 9 C 2.955594 0.669102 -0.331498 10 C 0.469387 -2.993903 0.331417 11 C -0.898338 -2.894170 -0.331498 12 C -2.827490 1.090450 0.331417 13 C -2.057256 2.225069 -0.331498 14 O 2.769974 3.050978 0.195981 15 O 4.111187 0.280405 -0.196168 16 O -1.812756 -3.700594 -0.196168 17 O 1.257237 -3.924356 0.195981 18 O -4.027211 0.873379 0.195981 19 O -2.298431 3.420190 -0.196168 ---------------------------------------------------- Molecular Point Group C3 NOp = 3 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1859.5012469085 hartrees There are 81 alpha and 81 beta electrons 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 Requested basis set is 3-21G(d) There are 61 shells and 191 basis functions Total Memory Limit 928 MB Mega-Array Size 127 MB MEM_STATIC part 125 MB MacSPARTAN '08 Quantum Mechanics Program: (x86/Darwin) build 131v4 (3.1.Pw) ------------------------------------------------- - Entering fldman on Wed Jul 10 14:31:12 2013 - ------------------------------------------------- A cutoff of 1.0D-09 yielded 925 shell pairs There are 11301 function pairs Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 4.71E-03 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 = 0.0000000629 hartrees ------------------------------------------------- - Entering gesman on Wed Jul 10 14:31:12 2013 - ------------------------------------------------- Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational ------------------------------------------------- - Entering scfman on Wed Jul 10 14:31:12 2013 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -2494.6241741042 6.86E-02 2 -2492.2048397067 1.64E-02 3 -2491.8392454554 1.95E-02 4 -2487.7533709056 5.07E-02 VarThresh incresed to 3 to improve convergence. 5 -2484.3313848897 9.42E-02 6 -2484.1728768346 1.02E-01 VarThresh incresed to 4 to improve convergence. 7 -2482.3636682234 1.21E-01 VarThresh incresed to 5 to improve convergence. 8 -2481.6215461881 1.29E-01 VarThresh incresed to 6 to improve convergence. 9 -2481.6656882510 1.29E-01 10 -2443.2969371706 5.91E-02 VarThresh incresed to 7 to improve convergence. 11 -2445.1408393590 1.53E-01 12 -2442.1906444931 1.57E-01 VarThresh incresed to 8 to improve convergence. 13 -2448.4237950626 1.70E-01 14 -2484.6297546396 6.63E-02 15 -2456.9305111252 1.35E-01 16 -2455.2552526688 1.23E-01 17 -2474.2516843956 1.49E-01 18 -2473.8306927480 1.50E-01 19 -2471.8045376473 1.53E-01 VarThresh incresed to 9 to improve convergence. 20 -2471.7308549497 1.53E-01 21 -2492.3439038638 1.10E-02 22 -2497.9093146749 6.87E-02 23 -2495.3559001940 3.20E-02 24 -2495.2513044025 2.28E-02 25 -2492.7176811284 7.31E-03 26 -2491.4959433655 1.97E-02 VarThresh incresed to 10 to improve convergence. 27 -2491.2065728634 2.31E-02 28 -2492.0440833709 1.14E-02 29 -2491.8006696459 1.29E-02 VarThresh incresed to 11 to improve convergence. 30 -2491.7591506961 1.29E-02 VarThresh incresed to 12 to improve convergence. 31 -2491.7593524185 1.29E-02 VarThresh incresed to 13 to improve convergence. 32 -2488.8618754094 4.54E-02 33 -2490.1746088277 2.73E-02 VarThresh incresed to 14 to improve convergence. 34 -2489.9548352331 3.10E-02 VarThresh incresed to 15 to improve convergence. 35 -2488.2211235695 4.77E-02 36 -2491.5068232123 1.51E-02 37 -2491.0313887709 1.93E-02 VarThresh incresed to 16 to improve convergence. 38 -2490.6132086319 2.30E-02 VarThresh incresed to 17 to improve convergence. 39 -2490.6206712214 2.30E-02 VarThresh incresed to 18 to improve convergence. 40 -2488.8310111360 7.56E-02 41 -2491.1390998105 1.42E-02 42 -2493.6708146868 4.28E-02 43 -2489.4894028724 3.48E-02 VarThresh incresed to 19 to improve convergence. 44 -2488.8041042547 4.79E-02 45 -2488.5746210159 5.07E-02 46 -2488.3916459440 5.59E-02 VarThresh incresed to 20 to improve convergence. 47 -2488.4077225645 5.46E-02 VarThresh incresed to 21 to improve convergence. 48 -2488.2878484180 5.65E-02 VarThresh incresed to 22 to improve convergence. 49 -2488.2887965343 5.65E-02 50 -2449.8810668483 7.34E-02 Done DIIS. Switching to GDM (a) 51 -2456.5597291458 3.50E+00 Descent step 52 -2459.0171506601 7.47E-01 Line search: understep 53 -2482.7383647173 2.82E+00 Descent step 54 -2484.5213669670 2.35E+00 Descent step 55 -2486.0117768088 1.94E+00 Descent step 56 -2487.2533900353 1.55E+00 Descent step 57 -2488.2801140377 1.20E+00 Descent step 58 -2489.0144575981 8.68E-01 Descent step 59 -2489.5578316295 5.34E-01 Descent step 60 -2490.0563487464 3.05E-01 Descent step 61 -2490.5015179115 8.18E-01 Descent step 62 -2490.9862729686 1.73E-01 Descent step 63 -2491.1514911093 3.64E-01 Descent step 64 -2491.4675134824 8.70E-01 Descent step 65 -2492.2977197694 3.36E-01 Descent step 66 -2492.5719628003 1.81E-01 Descent step 67 -2492.6261365851 5.69E-01 Descent step 68 -2492.6803113772 4.48E-01 Descent step 69 -2492.7315316056 1.14E+00 Descent step 70 -2492.8866084976 6.73E-01 Descent step 71 -2493.0847270431 6.90E-01 Descent step 72 -2493.3155633292 3.37E-01 Descent step 73 -2493.5559259170 1.35E-01 Dog-leg BFGS step 74 -2493.6630056082 6.76E-02 Dog-leg BFGS step 75 -2493.6635569705 1.49E-01 Dog-leg BFGS step 76 -2493.6880355203 8.87E-02 Dog-leg BFGS step 77 -2493.5971647152 2.67E-01 Line search: overstep 78 -2493.7040514117 7.49E-02 Descent step 79 -2493.7157345303 2.02E-02 Normal BFGS step 80 -2493.7183183673 2.65E-02 Dog-leg BFGS step 81 -2493.7209246927 2.79E-02 Normal BFGS step 82 -2493.7202925566 3.16E-02 Line search: overstep 83 -2493.7227464286 1.61E-02 Descent step 84 -2493.7238267602 6.11E-03 Dog-leg BFGS step 85 -2493.7244632679 5.40E-03 Normal BFGS step 86 -2493.7249139102 3.20E-03 Normal BFGS step 87 -2493.7250918732 3.40E-03 Normal BFGS step 88 -2493.7252702841 3.90E-03 Normal BFGS step 89 -2493.7258481419 3.30E-03 Normal BFGS step 90 -2493.7262428469 2.27E-03 Normal BFGS step 91 -2493.7263762765 1.22E-03 Normal BFGS step 92 -2493.7264007986 3.13E-04 Normal BFGS step 93 -2493.7264043376 1.11E-04 Normal BFGS step 94 -2493.7264046638 4.14E-05 Normal BFGS step 95 -2493.7264048082 1.66E-05 Normal BFGS step 96 -2493.7264047365 1.03E-05 Line search: overstep 97 -2493.7264047925 8.30E-05 Line search: overstep 98 -2493.7264045994 9.03E-05 Line search: overstep 99 -2493.7264042353 9.10E-05 Line search: overstep 100 -2493.7264042808 9.11E-05 Convergence failure