*********************************************************** * 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 15:33:59 2011 On firegpu-6-4.local (available memory: 70318 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: DFT BLYP DFT functional: BLYP 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 C2050, 3071MB, CC 2.0 -- THREAD 0 Device 1, Tesla C2050, 3071MB, CC 2.0 -- THREAD 1 Device 2, Tesla C2050, 3071MB, CC 2.0 -- THREAD 2 Device 3, Tesla C2050, 3071MB, CC 2.0 -- THREAD 3 Device 4, Tesla C2050, 3071MB, CC 2.0 -- THREAD 4 Device 5, Tesla C2050, 3071MB, CC 2.0 -- THREAD 5 Device 6, Tesla C2050, 3071MB, CC 2.0 -- THREAD 6 Device 7, Tesla C2050, 3071MB, CC 2.0 -- THREAD 7 --------------------------------------------------------- CPU Memory Available: 9052.54 MegaWords GPU Memory Available: 383.90 MegaWords Maximum recommended basis set size: 13300 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 = 0.40 s DFT grid points: 430799 (950 points/atom) Setting up the DFT grid... time to set the grid = 2.11 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 0.2776560643 -7508.1672663992 1366.0062420965 -1077.8762952128 -7508.1672663992 10.07 >>> SWITCHING TO GRID 0 <<< 2 0.8530591075 +11.1175996214 1366.0175846174 -1133.6624446095 -7497.0496667778 6.23 3 1.0569494885 +20.0734913053 1365.9752687270 -1114.5856268270 -7476.9761754725 6.09 4 0.4270755796 +160.0438996120 1365.9792364378 -1118.4795041574 -7316.9322758604 6.17 5 0.1762403171 -215.4594748725 1365.9750794749 -1112.9841589514 -7532.3917507330 6.12 6 0.2044370021 +4.2370917516 1365.9703813607 -1107.5474089590 -7528.1546589814 6.07 7 0.2762544873 +3.8077433209 1365.9784007628 -1109.0513484275 -7524.3469156604 6.12 8 0.0944428154 -10.3866031556 1365.9786044581 -1110.3930050286 -7534.7335188161 6.00 9 0.0463599709 -0.2346273109 1365.9778581687 -1110.4950720535 -7534.9681461270 5.93 10 0.0327793787 -0.0344747540 1365.9768811904 -1110.2863898940 -7535.0026208810 6.01 11 0.0072994071 -0.0450486722 1365.9768741932 -1110.2911211721 -7535.0476695532 5.96 THRESPDP set to 1.02e-04 >>> SWITCHING TO GRID 2 <<< 12 0.0065681239 -0.0136084297 1366.0026202764 -1110.3359404586 -7535.0612779829 10.13 13 0.0062485801 -0.0008686400 1366.0025994055 -1110.3871988480 -7535.0621466229 9.52 14 0.0041638931 -0.0003516743 1366.0025824629 -1110.3745479209 -7535.0624982971 9.45 15 0.0018265233 -0.0002865638 1366.0025897303 -1110.3752310480 -7535.0627848610 9.38 16 0.0030107054 -0.0000319832 1366.0025906564 -1110.3737927988 -7535.0628168442 9.43 17 0.0012218059 -0.0000550406 1366.0025874472 -1110.3692068082 -7535.0628718848 9.36 18 0.0011379990 -0.0000221437 1366.0025839849 -1110.3808713548 -7535.0628940285 9.36 19 0.0004709201 -0.0000065963 1366.0025849539 -1110.3787121716 -7535.0629006248 9.28 20 0.0002934967 -0.0000023974 1366.0025862649 -1110.3736901407 -7535.0629030222 9.31 21 0.0000522176 -0.0000009018 1366.0025856728 -1110.3759683465 -7535.0629039240 9.25 22 0.0000436725 +0.0000005115 1366.0025857490 -1110.3766703706 -7535.0629034125 9.15 23 0.0000165451 -0.0000018358 1366.0025857790 -1110.3762520859 -7535.0629052484 9.20 ---------------------------------------------------------------------------------------------------------- FINAL ENERGY: -7535.0629052484 a.u. CENTER OF MASS: {0.582359, -0.077189, -2.189489} ANGS DIPOLE MOMENT: {6.431001, -4.745023, -2.926311} (|D| = 8.510952) DEBYE Writing out molden info Total processing time: 193.51 sec Job finished: Wed Jan 12 15:38:48 2011