*********************************************************** * 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 15:38:50 2011 On firegpu-6-4.local (available memory: 70322 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: 1 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 = 0.41 s DFT grid points: 430799 (950 points/atom) Setting up the DFT grid... time to set the grid = 0.99 s DFT grid points: 1199139 (2647 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 1 <<< 1 0.2817713347 -7512.4229243742 1366.0778533213 -875.8081926598 -7512.4229243742 11.78 >>> SWITCHING TO GRID 0 <<< 2 0.5918861657 -8.6161763998 1366.0099669768 -915.2181367588 -7521.0391007740 10.74 3 0.5861445616 -9.8653702674 1365.9752398342 -903.5134652224 -7530.9044710414 10.87 4 0.1363714774 -7.3105988883 1365.9705937326 -899.6189432497 -7538.2150699297 10.30 5 0.0695043986 -0.5281224980 1365.9778302206 -901.2307779874 -7538.7431924278 9.95 6 0.0189376583 -0.2192600495 1365.9789073171 -902.1930204435 -7538.9624524773 9.58 7 0.0119024088 -0.0268349538 1365.9771574950 -901.5362312210 -7538.9892874310 9.79 THRESPDP set to 1.02e-04 8 0.0041085295 -0.0063183435 1365.9771242465 -901.5006260573 -7538.9956057745 12.07 >>> SWITCHING TO GRID 1 <<< 9 0.0006908379 -0.0142899384 1366.0487708513 -901.5496087179 -7539.0098957129 10.47 10 0.0004613472 -0.0001842429 1366.0488279075 -901.5495609645 -7539.0100799558 10.47 11 0.0008386195 -0.0001135857 1366.0488955192 -901.5473861446 -7539.0101935415 10.39 12 0.0004667156 -0.0000874855 1366.0489933696 -901.5470659159 -7539.0102810270 10.79 13 0.0000963176 -0.0000070602 1366.0489989663 -901.5468311090 -7539.0102880872 10.23 14 0.0000206875 -0.0000008346 1366.0489954470 -901.5470691246 -7539.0102889219 9.79 ---------------------------------------------------------------------------------------------------------- FINAL ENERGY: -7539.0102889219 a.u. CENTER OF MASS: {0.582359, -0.077189, -2.189489} ANGS DIPOLE MOMENT: {6.883094, -4.993062, -3.040449} (|D| = 9.030614) DEBYE Writing out molden info Total processing time: 154.20 sec Job finished: Wed Jan 12 15:43:05 2011