*********************************************************** * 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 15:43:07 2011 On firegpu-6-4.local (available memory: 70320 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 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 = 2.12 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 0.2817912066 -7512.4103550320 1366.0062420965 -875.7956233176 -7512.4103550320 14.34 >>> SWITCHING TO GRID 0 <<< 2 0.5918510211 -8.6257169968 1366.0100085334 -915.2245176419 -7521.0360720288 10.47 3 0.5860807584 -9.8693050536 1365.9752622020 -903.5144353607 -7530.9053770824 10.49 4 0.1364544790 -7.3094930716 1365.9706008712 -899.6189598063 -7538.2148701540 10.49 5 0.0694690260 -0.5285233405 1365.9778303188 -901.2311243634 -7538.7433934944 10.10 6 0.0189325385 -0.2190459698 1365.9789073256 -902.1929874941 -7538.9624394643 9.63 7 0.0118920299 -0.0268499202 1365.9771570775 -901.5360919150 -7538.9892893845 9.33 THRESPDP set to 1.02e-04 8 0.0041112036 -0.0063161487 1365.9771242788 -901.5006435526 -7538.9956055332 11.88 >>> SWITCHING TO GRID 2 <<< 9 0.0006011483 -0.0070862591 1366.0024657854 -901.5424106827 -7539.0026917923 12.81 10 0.0004023708 -0.0001776385 1366.0024603761 -901.5435760597 -7539.0028694308 12.37 11 0.0008104080 -0.0001013321 1366.0024545536 -901.5426292058 -7539.0029707628 12.76 12 0.0004409326 -0.0000786609 1366.0024462166 -901.5439352607 -7539.0030494237 12.70 13 0.0000992423 -0.0000068387 1366.0024457711 -901.5437581686 -7539.0030562624 12.06 14 0.0000193037 -0.0000008042 1366.0024460238 -901.5439161315 -7539.0030570666 11.86 ---------------------------------------------------------------------------------------------------------- FINAL ENERGY: -7539.0030570666 a.u. CENTER OF MASS: {0.582359, -0.077189, -2.189489} ANGS DIPOLE MOMENT: {6.887953, -4.980699, -3.043777} (|D| = 9.028612) DEBYE Writing out molden info Total processing time: 169.28 sec Job finished: Wed Jan 12 15:47:42 2011