*********************************************************** * TeraChem v1.4b * * Hg Version: * * Chemistry at the Speed of Graphics * *********************************************************** * This program may only be used in connection with * * a valid license from PetaChem, LLC. Use of this program * * or results thereof indicates acceptance of all terms * * and conditions stated in the license and that a valid * * license agreement between the user and PetaChem, LLC * * exists. PetaChem, LLC does not warrant the correctness * * of results or their suitability for any purpose. * * Please email bugs, suggestions, and comments to * * help@petachem.com * *********************************************************** Job started Wed Jan 12 15:00:11 2011 On firegpu-6-3.local (available memory: 70836 MB) XYZ coordinates molecules/ole.xyz Orbitals will be written to scr/orbitals.log every 1000000000 time step Spin multiplicity: 1 Using DIIS algorithm to converge WF WF convergence threshold: 3.00e-05 Maximum number of SCF iterations: 100 PRECISION: DYNAMIC X-matrix tolerance: 1.00e-04 Method: RKS DFT functional: B3LYP with VWN1 correlation DFT grid type: 2 Using dynamic DFT grids. Initial guess generated by maximum overlap ****************************************** **** SINGLE POINT ENERGY CALCULATIONS **** ****************************************** using 8 out of 8 CUDA devices Device 0, Tesla C1060, 4095MB, CC 1.3 -- THREAD 0 Device 1, Tesla C1060, 4095MB, CC 1.3 -- THREAD 1 Device 2, Tesla C1060, 4095MB, CC 1.3 -- THREAD 2 Device 3, Tesla C1060, 4095MB, CC 1.3 -- THREAD 3 Device 4, Tesla C1060, 4095MB, CC 1.3 -- THREAD 4 Device 5, Tesla C1060, 4095MB, CC 1.3 -- THREAD 5 Device 6, Tesla C1060, 4095MB, CC 1.3 -- THREAD 6 Device 7, Tesla C1060, 4095MB, CC 1.3 -- THREAD 7 --------------------------------------------------------- CPU Memory Available: 9053.41 MegaWords GPU Memory Available: 511.98 MegaWords Maximum recommended basis set size: 15300 basis functions (limited by GPU memory) --------------------------------------------------------- Basis set: 6-31g Total atoms: 453 Total charge: 0 Total electrons: 1366 (683-alpha, 683-beta) Total orbitals: 2131 Total AO shells: 1431 (1081 S-shells; 350 P-shells; 0 D-shells) The spin state is singlet Nuclear repulsion energy (QM atoms): 41609.128718464315 a.u. 0: CUBLAS initialized 1: CUBLAS initialized 2: CUBLAS initialized 3: CUBLAS initialized 4: CUBLAS initialized 5: CUBLAS initialized 6: CUBLAS initialized 7: CUBLAS initialized Setting up the DFT grid... time to set the grid = 1.59 s DFT grid points: 430799 (950 points/atom) Setting up the DFT grid... time to set the grid = 8.92 s DFT grid points: 2700791 (5962 points/atom) *** Start SCF Iterations *** Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) ---------------------------------------------------------------------------------------------------------- >>> Purifying P... IDMP = 5.329071e-15 <<< THRESPDP set to 1.00e+00 >>> SWITCHING TO GRID 2 <<< 1 0.2817914772 -7512.4107346340 1366.0062260406 -875.7956122124 -7512.4107346340 16.47 >>> SWITCHING TO GRID 0 <<< 2 0.5918828821 -8.6254363290 1366.0099959874 -915.2245652061 -7521.0361709630 12.32 3 0.5861166584 -9.8693103698 1365.9752526776 -903.5145059172 -7530.9054813328 12.25 4 0.1364462145 -7.3096733051 1365.9705923946 -899.6191023654 -7538.2151546379 11.79 5 0.0694726258 -0.5285185540 1365.9778206285 -901.2310891317 -7538.7436731920 11.11 6 0.0189317567 -0.2190652617 1365.9788970237 -902.1930344507 -7538.9627384537 10.64 7 0.0118909604 -0.0268477766 1365.9771464597 -901.5361102968 -7538.9895862303 10.56 THRESPDP set to 1.02e-04 8 0.0041124316 -0.0060175215 1365.9771242976 -901.5006923773 -7538.9956037517 15.77 >>> SWITCHING TO GRID 2 <<< 9 0.0006016088 -0.0070866336 1366.0024658303 -901.5424069078 -7539.0026903853 16.83 10 0.0004024805 -0.0001777586 1366.0024604229 -901.5435691601 -7539.0028681439 16.46 11 0.0008153715 -0.0001012894 1366.0024546093 -901.5426249103 -7539.0029694333 16.41 12 0.0004436784 -0.0000785930 1366.0024462727 -901.5439396198 -7539.0030480263 16.75 13 0.0000996755 -0.0000068396 1366.0024458030 -901.5437594559 -7539.0030548659 15.84 14 0.0000192783 -0.0000008125 1366.0024460730 -901.5439162548 -7539.0030556784 15.41 ---------------------------------------------------------------------------------------------------------- FINAL ENERGY: -7539.0030556784 a.u. CENTER OF MASS: {0.582359, -0.077189, -2.189489} ANGS DIPOLE MOMENT: {6.887953, -4.980697, -3.043777} (|D| = 9.028611) DEBYE Writing out molden info Total processing time: 216.94 sec Job finished: Wed Jan 12 15:04:19 2011