*********************************************************** * 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 14:56:29 2011 On firegpu-6-3.local (available memory: 70830 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 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 = 4.26 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 0.2817716123 -7512.4233045679 1366.0778379971 -875.8081821464 -7512.4233045679 13.67 >>> SWITCHING TO GRID 0 <<< 2 0.5919179021 -8.6158703183 1366.0099553772 -915.2181852894 -7521.0391748863 12.52 3 0.5861804954 -9.8653424439 1365.9752317033 -903.5135362128 -7530.9045173302 12.41 4 0.1363632203 -7.3107721037 1365.9705843943 -899.6190856693 -7538.2152894339 11.62 5 0.0695079553 -0.5281256896 1365.9778202899 -901.2307440309 -7538.7434151235 11.32 6 0.0189370236 -0.2192783705 1365.9788971219 -902.1930687723 -7538.9626934940 10.84 7 0.0119013729 -0.0268335777 1365.9771466703 -901.5362508187 -7538.9895270716 10.44 THRESPDP set to 1.02e-04 8 0.0041097554 -0.0060769901 1365.9771242733 -901.5006759396 -7538.9956040617 15.51 >>> SWITCHING TO GRID 1 <<< 9 0.0006904954 -0.0142902676 1366.0487707684 -901.5496056916 -7539.0098943293 12.78 10 0.0004614238 -0.0001844102 1366.0488279197 -901.5495538685 -7539.0100787396 12.53 11 0.0008436811 -0.0001135649 1366.0488955965 -901.5473808920 -7539.0101923045 12.69 12 0.0004694896 -0.0000874801 1366.0489933971 -901.5470707255 -7539.0102797846 13.02 13 0.0000967286 -0.0000070508 1366.0489990068 -901.5468326468 -7539.0102868354 11.94 14 0.0000206560 -0.0000008319 1366.0489954859 -901.5470693870 -7539.0102876673 11.60 ---------------------------------------------------------------------------------------------------------- FINAL ENERGY: -7539.0102876673 a.u. CENTER OF MASS: {0.582359, -0.077189, -2.189489} ANGS DIPOLE MOMENT: {6.883094, -4.993061, -3.040450} (|D| = 9.030613) DEBYE Writing out molden info Total processing time: 184.79 sec Job finished: Wed Jan 12 15:00:07 2011