MacSPARTAN '08 build 132 (Jun 16 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 "chemtube3d.local" (Xserve 2.26 Ghz[eight processor] Intel Pentium III) Spartan 'O6 Quantum Mechanics Module 132v4 Scratch files written to /tmp/qcscratch_michaelrogers_25599// Macintosh (OS-X) Q-chem begins on Mon Jun 24 16:55:04 2013 Processing $rem in system registry ... MEM_TOTAL 512 # 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 Cr -0.021076 0.000626 0.019457 2 N -1.485339 0.837000 -1.215255 3 N 0.005591 1.745412 1.169722 4 N -1.512158 -0.789501 1.252533 5 N -0.047744 -1.744161 -1.130808 6 N 1.470005 0.790752 -1.213619 7 N 1.443186 -0.835749 1.254169 8 C 0.934776 -2.699245 -0.595730 9 C 1.722874 -2.038967 0.538685 10 C 1.955785 2.057649 -0.645437 11 C 1.070158 2.459481 0.537000 12 C -2.818300 0.508897 -0.686667 13 C -2.670310 -0.310249 0.598269 14 H 0.134095 1.504991 2.144314 15 H -0.871407 2.237538 1.056457 16 H 0.582375 3.416536 0.319446 17 H 1.686636 2.560027 1.437590 18 H 2.988882 1.931622 -0.301864 19 H 2.250652 -0.226277 1.280401 20 H 2.237191 0.133971 -1.278487 21 H 1.073027 -0.945761 2.189595 22 H 1.755318 -2.713582 1.401852 23 H 2.744023 -1.829300 0.200291 24 H 0.413178 -3.583409 -0.211796 25 H 1.624245 -2.999362 -1.393087 26 H -0.971490 -2.156130 -1.097382 27 H 0.187149 -1.519916 -2.089288 28 H 1.090572 0.958513 -2.136674 29 H 1.918622 2.839946 -1.412149 30 H -1.370763 1.842157 -1.241224 31 H -1.391850 0.462523 -2.150760 32 H -3.363042 1.434696 -0.469026 33 H -3.372650 -0.074959 -1.430323 34 H -2.998386 0.290434 1.454284 35 H -3.286542 -1.213908 0.528454 36 H -1.460178 -1.800082 1.239559 37 H -1.378525 -0.456949 2.198945 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1377.5832606269 hartrees There are 63 alpha and 63 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 91 shells and 185 basis functions Total Memory Limit 512 MB Mega-Array Size 127 MB MEM_STATIC part 125 MB MacSPARTAN '08 Quantum Mechanics Program: (x86/Darwin) build 132v4 (3.1.Pw) ------------------------------------------------- - Entering fldman on Mon Jun 24 16:55:04 2013 - ------------------------------------------------- A cutoff of 1.0D-09 yielded 3188 shell pairs There are 14797 function pairs Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 3.60E-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 = 0.0000000176 hartrees ------------------------------------------------- - Entering gesman on Mon Jun 24 16:55:05 2013 - ------------------------------------------------- Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational ------------------------------------------------- - Entering scfman on Mon Jun 24 16:55:05 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 -1606.7132356828 7.20E-02 2 -1598.7940607338 1.94E-02 3 -1579.5258095796 7.80E-02 4 -1585.9220530892 6.53E-02 5 -1588.6157805357 6.21E-02 6 -1589.8846136698 6.04E-02 7 -1590.6029692322 5.99E-02 8 -1590.7847289668 5.96E-02 9 -1591.2620440729 5.87E-02 10 -1592.0574383661 5.74E-02 11 -1592.2994304666 5.70E-02 12 -1592.4189260693 5.68E-02 VarThresh incresed to 3 to improve convergence. 13 -1592.5412631028 5.65E-02 14 -1593.0972496554 5.53E-02 15 -1593.2523225490 5.50E-02 VarThresh incresed to 4 to improve convergence. 16 -1593.2892651305 5.49E-02 VarThresh incresed to 5 to improve convergence. 17 -1593.3066029188 5.49E-02 18 -1552.9432741731 6.66E-02 19 -1585.7772264225 6.29E-02 VarThresh incresed to 6 to improve convergence. 20 -1590.3421195148 5.84E-02 21 -1587.6419154046 5.98E-02 22 -1588.7909320488 5.82E-02 VarThresh incresed to 7 to improve convergence. 23 -1588.8668638230 5.81E-02 24 -1587.0925201438 5.86E-02 25 -1598.4639919397 3.50E-02 26 -1601.2686668208 1.63E-02 27 -1602.3986773552 2.95E-03 VarThresh incresed to 8 to improve convergence. 28 -1601.9810712403 1.15E-02 VarThresh incresed to 9 to improve convergence. 29 -1601.9054105528 1.23E-02 VarThresh incresed to 10 to improve convergence. 30 -1602.2550219304 7.85E-03 31 -1602.1635691348 9.02E-03 VarThresh incresed to 11 to improve convergence. 32 -1602.2011638153 8.39E-03 33 -1602.3944084257 4.32E-03 VarThresh incresed to 12 to improve convergence. 34 -1602.3976429629 4.33E-03 35 -1602.4272368860 3.07E-03 VarThresh incresed to 13 to improve convergence. 36 -1602.4401364196 2.68E-03 37 -1602.4362569179 2.55E-03 VarThresh incresed to 14 to improve convergence. 38 -1602.4381647512 2.55E-03 39 -1602.4300004299 2.45E-03 VarThresh incresed to 15 to improve convergence. 40 -1602.4334394328 2.13E-03 VarThresh incresed to 16 to improve convergence. 41 -1602.4329867199 1.90E-03 42 -1602.4372890545 6.22E-04 43 -1602.4390769176 3.78E-04 VarThresh incresed to 17 to improve convergence. 44 -1602.4400798762 2.29E-04 45 -1602.4376088514 4.35E-04 46 -1602.4381201957 1.42E-04 47 -1602.4383023338 6.16E-05 48 -1602.4384087167 5.60E-05 49 -1602.4384508525 2.97E-05 50 -1602.4384714247 1.60E-05 Done DIIS. Switching to GDM (a) 51 -1602.4384929170 1.37E-03 Normal BFGS step 52 -1602.4384940161 3.49E-03 Normal BFGS step 53 -1602.4385189698 1.32E-03 Normal BFGS step 54 -1602.4385502172 3.95E-03 Normal BFGS step 55 -1602.4385638142 4.93E-04 Line search: understep 56 -1602.4387949634 2.91E-03 Line search: understep 57 -1602.4374390125 5.60E-02 Line search: overstep GDM::BFGS: rebuilding Hinv to be positive definite 58 -1602.4395873975 1.58E-02 Normal BFGS step GDM::BFGS: rebuilding Hinv to be positive definite 59 -1602.4459761052 5.53E-02 Normal BFGS step 60 -1602.4564646721 9.97E-02 Dog-leg BFGS step 61 -1602.4896331086 1.31E-01 Dog-leg BFGS step 62 -1602.4418787052 5.55E-02 Line search: overstep GDM::BFGS: rebuilding Hinv to be positive definite 63 -1602.4977917028 5.35E-02 Descent step 64 -1602.5142389312 1.37E-02 Line search: understep 65 -1602.5866636240 1.07E-01 Descent step 66 -1602.6278736745 7.74E-02 Descent step GDM::BFGS: rebuilding Hinv to be positive definite 67 -1602.6578514170 4.96E-02 Descent step GDM::BFGS: rebuilding Hinv to be positive definite 68 -1602.6775469211 3.22E-02 Descent step GDM::BFGS: rebuilding Hinv to be positive definite 69 -1602.6885415227 2.03E-02 Dog-leg BFGS step GDM::BFGS: rebuilding Hinv to be positive definite 70 -1602.6930735799 9.61E-03 Dog-leg BFGS step 71 -1602.6866822343 8.11E-03 Line search: overstep GDM::BFGS: rebuilding Hinv to be positive definite 72 -1602.6935973803 7.95E-03 Dog-leg BFGS step GDM::BFGS: rebuilding Hinv to be positive definite 73 -1602.6948547354 4.11E-03 Normal BFGS step GDM::BFGS: rebuilding Hinv to be positive definite 74 -1602.6951064478 7.50E-03 Normal BFGS step GDM::BFGS: rebuilding Hinv to be positive definite 75 -1602.6958991680 4.66E-03 Normal BFGS step GDM::BFGS: rebuilding Hinv to be positive definite 76 -1602.6961846307 3.49E-03 Normal BFGS step 77 -1602.6955576849 4.70E-03 Line search: overstep GDM::BFGS: rebuilding Hinv to be positive definite 78 -1602.6962972443 3.44E-03 Normal BFGS step 79 -1602.6965391412 3.00E-03 Normal BFGS step 80 -1602.6968067796 3.32E-03 Normal BFGS step 81 -1602.6969324616 2.29E-03 Normal BFGS step 82 -1602.6970346888 1.62E-03 Normal BFGS step 83 -1602.6970977012 1.44E-03 Normal BFGS step 84 -1602.6971613504 1.77E-03 Normal BFGS step 85 -1602.6971990832 1.07E-03 Normal BFGS step 86 -1602.6972219230 8.69E-04 Normal BFGS step 87 -1602.6972447387 8.96E-04 Normal BFGS step 88 -1602.6972844398 1.96E-03 Normal BFGS step 89 -1602.6973550567 2.78E-03 Normal BFGS step 90 -1602.6974728084 3.37E-03 Normal BFGS step 91 -1602.6976591316 5.29E-03 Normal BFGS step 92 -1602.6979453123 7.02E-03 Normal BFGS step 93 -1602.6984588823 7.08E-03 Normal BFGS step 94 -1602.6994877848 9.21E-03 Normal BFGS step 95 -1602.7002221655 7.56E-03 Normal BFGS step 96 -1602.7007609361 2.45E-03 Normal BFGS step 97 -1602.7006942026 6.44E-03 Line search: overstep 98 -1602.7008621955 8.65E-04 Normal BFGS step 99 -1602.7008858897 5.20E-04 Normal BFGS step 100 -1602.7008914788 3.99E-04 Convergence failure