*********************************************************** * 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 14:40:30 2011 On firegpu-6-3.local (available memory: 70921 MB) XYZ coordinates molecules/vali.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: RHF 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: 168 Total charge: 0 Total electrons: 600 (300-alpha, 300-beta) Total orbitals: 882 Total AO shells: 570 (414 S-shells; 156 P-shells; 0 D-shells) The spin state is singlet Nuclear repulsion energy (QM atoms): 16601.826576391410 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 *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ >>> Purifying P... IDMP = 5.107026e-15 <<< THRESPDP set to 1.00e+00 1 0.2045802662 -3754.4585155964 -3754.4585155964 3.16 2 0.1129811014 -12.8212120807 -3767.2797276770 3.09 3 0.0735769414 -1.5678282152 -3768.8475558922 2.93 4 0.0159585725 -0.4697860078 -3769.3173419000 2.75 5 0.0041071961 -0.0262228373 -3769.3435647373 2.33 THRESPDP set to 2.83e-04 6 0.0016455358 -0.0031282191 -3769.3466929564 3.75 7 0.0005787780 -0.0006862174 -3769.3473791738 2.13 8 0.0002235468 -0.0001428788 -3769.3475220527 2.04 9 0.0000812917 -0.0000177243 -3769.3475397770 1.84 10 0.0000411910 -0.0000039744 -3769.3475437514 1.78 11 0.0000159342 -0.0000004067 -3769.3475441581 1.71 ------------------------------------------------------------------------ FINAL ENERGY: -3769.3475441581 a.u. CENTER OF MASS: {-0.071531, 0.067482, -0.212144} ANGS DIPOLE MOMENT: {1.502627, 2.877724, -1.041796} (|D| = 3.409476) DEBYE Writing out molden info Total processing time: 29.87 sec Job finished: Wed Jan 12 14:41:20 2011