*********************************************************** * 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 14:35:22 2011 On firegpu-6-3.local (available memory: 70940 MB) XYZ coordinates molecules/taxol.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: 110 Total charge: 0 Total electrons: 446 (223-alpha, 223-beta) Total orbitals: 647 Total AO shells: 403 (281 S-shells; 122 P-shells; 0 D-shells) The spin state is singlet Nuclear repulsion energy (QM atoms): 9667.070617268602 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 = 3.330669e-15 <<< THRESPDP set to 1.00e+00 1 0.3018171046 -2898.5693686625 -2898.5693686625 1.74 2 0.1391634626 -8.7417490303 -2907.3111176927 1.68 3 0.0987486622 -0.8629187859 -2908.1740364786 1.62 4 0.0138939786 -0.3027710095 -2908.4768074881 1.56 5 0.0043553802 -0.0153301738 -2908.4921376619 1.45 THRESPDP set to 4.15e-04 6 0.0023411522 -0.0016143185 -2908.4937519804 2.10 7 0.0010363144 -0.0003301950 -2908.4940821754 1.28 8 0.0005799781 -0.0000897606 -2908.4941719360 1.25 9 0.0002174751 -0.0000138454 -2908.4941857814 1.17 10 0.0001056793 -0.0000040185 -2908.4941897999 1.10 11 0.0000464713 -0.0000005877 -2908.4941903876 1.06 12 0.0000130698 -0.0000001403 -2908.4941905278 1.05 ------------------------------------------------------------------------ FINAL ENERGY: -2908.4941905278 a.u. CENTER OF MASS: {-0.003355, -0.007663, -0.004474} ANGS DIPOLE MOMENT: {-1.024488, -10.684334, -0.313968} (|D| = 10.737930) DEBYE Writing out molden info Total processing time: 18.47 sec Job finished: Wed Jan 12 14:36:01 2011