*********************************************************** * 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 15:03:43 2011 On firegpu-6-4.local (available memory: 70516 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 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: 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 0.3018161124 -2898.5692660514 -2898.5692660514 1.43 2 0.1391644436 -8.7417727855 -2907.3110388369 1.40 3 0.0987509046 -0.8629249164 -2908.1739637533 1.37 4 0.0138935921 -0.3027757293 -2908.4767394825 1.32 5 0.0043551809 -0.0153305045 -2908.4920699870 1.31 THRESPDP set to 4.15e-04 6 0.0023388435 -0.0016840769 -2908.4937540639 1.69 7 0.0010368580 -0.0003302173 -2908.4940842812 1.17 8 0.0005802956 -0.0000897739 -2908.4941740551 1.06 9 0.0002174686 -0.0000139291 -2908.4941879842 1.04 10 0.0001056065 -0.0000040638 -2908.4941920480 1.02 11 0.0000464932 -0.0000004981 -2908.4941925461 0.96 12 0.0000129801 -0.0000000000 -2908.4941925462 0.94 ------------------------------------------------------------------------ FINAL ENERGY: -2908.4941925462 a.u. CENTER OF MASS: {-0.003355, -0.007663, -0.004474} ANGS DIPOLE MOMENT: {-1.024484, -10.684329, -0.313967} (|D| = 10.737925) DEBYE Writing out molden info Total processing time: 16.19 sec Job finished: Wed Jan 12 15:05:23 2011