*********************************************************** * 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 15:26:35 2011 On firegpu-6-4.local (available memory: 70399 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: 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: 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 *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ >>> Purifying P... IDMP = 5.329071e-15 <<< THRESPDP set to 1.00e+00 1 0.2904361084 -7461.9097738267 -7461.9097738267 8.81 2 0.1343088167 -23.3175902374 -7485.2273640641 8.66 3 0.1222551715 -2.1867240341 -7487.4140880982 8.33 4 0.0267713019 -0.5501359940 -7487.9642240921 8.14 5 0.0052898742 -0.0633944843 -7488.0276185765 7.80 THRESPDP set to 1.03e-04 6 0.0015660420 -0.0050488837 -7488.0326674602 9.97 7 0.0010945966 -0.0006627527 -7488.0333302129 7.64 8 0.0003847392 -0.0001926400 -7488.0335228529 7.19 9 0.0002599926 -0.0000328361 -7488.0335556889 7.17 10 0.0001172028 -0.0000067953 -7488.0335624842 6.88 11 0.0000613938 -0.0000003448 -7488.0335628290 6.49 12 0.0000168434 +0.0000004747 -7488.0335623543 6.26 ------------------------------------------------------------------------ FINAL ENERGY: -7488.0335623543 a.u. CENTER OF MASS: {0.582359, -0.077189, -2.189489} ANGS DIPOLE MOMENT: {8.407189, -5.702886, -3.201185} (|D| = 10.651353) DEBYE Writing out molden info Total processing time: 99.12 sec Job finished: Wed Jan 12 15:29:52 2011