Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv. MPQC: Massively Parallel Quantum Chemistry Version 2.1.0-alpha-gcc3 Machine: i686-pc-linux-gnu User: cljanss@aros.ca.sandia.gov Start Time: Sat Apr 6 14:01:40 2002 Using ProcMessageGrp for message passing (number of nodes = 1). Using PthreadThreadGrp for threading (number of threads = 2). Using ProcMemoryGrp for distributed shared memory. Total number of processors = 2 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv. Molecule: setting point group to c2v IntCoorGen: generated 3 coordinates. Forming optimization coordinates: SymmMolecularCoor::form_variable_coordinates() expected 3 coordinates found 2 variable coordinates found 0 constant coordinates Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-31gS.kv. Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv. USCF::init: total charge = 0 Starting from core Hamiltonian guess Using symmetric orthogonalization. n(SO): 4 0 1 2 Maximum orthogonalization residual = 1.94235 Minimum orthogonalization residual = 0.275215 alpha = [ 3 0 1 1 ] beta = [ 2 0 0 1 ] USCF::init: total charge = 0 Projecting guess wavefunction into the present basis set SCF::compute: energy accuracy = 1.0000000e-06 nuclear repulsion energy = 6.0605491858 iter 1 energy = -38.1820699187 delta = 5.64824e-01 iter 2 energy = -38.4003011385 delta = 1.24674e-01 iter 3 energy = -38.4180544451 delta = 4.28738e-02 iter 4 energy = -38.4207818964 delta = 1.77645e-02 iter 5 energy = -38.4210039537 delta = 4.15403e-03 iter 6 energy = -38.4210309242 delta = 1.17802e-03 iter 7 energy = -38.4210325834 delta = 2.78023e-04 iter 8 energy = -38.4210326590 delta = 6.34829e-05 iter 9 energy = -38.4210326633 delta = 1.34588e-05 iter 10 energy = -38.4210326648 delta = 5.94892e-06 iter 11 energy = -38.4210326652 delta = 3.49557e-06 exact = 2.000000 = 2.004930 total scf energy = -38.4210326652 Projecting the guess density. The number of electrons in the guess density = 5 Using symmetric orthogonalization. n(SO): 10 1 3 5 Maximum orthogonalization residual = 4.63968 Minimum orthogonalization residual = 0.0296946 The number of electrons in the projected density = 4.99258 Projecting the guess density. The number of electrons in the guess density = 3 The number of electrons in the projected density = 2.99826 alpha = [ 3 0 1 1 ] beta = [ 2 0 0 1 ] Molecular formula CH2 MPQC options: matrixkit = filename = input_uksch2 restart_file = input_uksch2.ckpt restart = no checkpoint = no savestate = no do_energy = yes do_gradient = no optimize = yes write_pdb = no print_mole = yes print_timings = yes SCF::compute: energy accuracy = 1.0000000e-06 Initializing ShellExtent nshell = 8 ncell = 30690 ave nsh/cell = 1.81848 max nsh/cell = 8 nuclear repulsion energy = 6.0605491858 Total integration points = 4049 Integrated electron density error = -0.000044913903 iter 1 energy = -38.4556148172 delta = 1.79613e-01 Total integration points = 4049 Integrated electron density error = -0.000046651453 iter 2 energy = -38.5204865383 delta = 3.24255e-02 Total integration points = 11317 Integrated electron density error = -0.000000697046 iter 3 energy = -38.5237540605 delta = 7.24829e-03 Total integration points = 11317 Integrated electron density error = -0.000000843293 iter 4 energy = -38.5241969692 delta = 2.43452e-03 Total integration points = 24639 Integrated electron density error = -0.000001515463 iter 5 energy = -38.5242398062 delta = 5.80651e-04 Total integration points = 24639 Integrated electron density error = -0.000001522055 iter 6 energy = -38.5242463322 delta = 1.94528e-04 Total integration points = 46071 Integrated electron density error = -0.000000047775 iter 7 energy = -38.5242481184 delta = 8.10167e-05 Total integration points = 46071 Integrated electron density error = -0.000000047402 iter 8 energy = -38.5242484326 delta = 4.32102e-05 Total integration points = 46071 Integrated electron density error = -0.000000047392 iter 9 energy = -38.5242484720 delta = 1.40486e-05 Total integration points = 46071 Integrated electron density error = -0.000000047379 iter 10 energy = -38.5242484813 delta = 7.96087e-06 Total integration points = 46071 Integrated electron density error = -0.000000047390 iter 11 energy = -38.5242484825 delta = 3.39252e-06 Total integration points = 46071 Integrated electron density error = -0.000000047388 iter 12 energy = -38.5242484826 delta = 1.23865e-06 exact = 2.000000 = 2.002970 total scf energy = -38.5242484826 SCF::compute: gradient accuracy = 1.0000000e-04 Initializing ShellExtent nshell = 8 ncell = 30690 ave nsh/cell = 1.81848 max nsh/cell = 8 Total integration points = 46071 Integrated electron density error = -0.000000088560 Total Gradient: 1 C 0.0000000000 0.0000000003 -0.0425765177 2 H 0.0000000000 -0.0216236818 0.0212882588 3 H -0.0000000000 0.0216236815 0.0212882590 Max Gradient : 0.0425765177 0.0001000000 no Max Displacement : 0.1476355068 0.0001000000 no Gradient*Displace: 0.0143232551 0.0001000000 no taking step of size 0.227799 UKS: changing atomic coordinates: Molecular formula: CH2 molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 C [ 0.0000000000 0.0000000000 -0.0343178388] 2 H [ -0.0000000000 0.9351253514 0.5630168521] 3 H [ -0.0000000000 -0.9351253514 0.5630168521] } ) Atomic Masses: 12.00000 1.00783 1.00783 SCF::compute: energy accuracy = 5.6985794e-07 Initializing ShellExtent nshell = 8 ncell = 30690 ave nsh/cell = 1.8201 max nsh/cell = 8 nuclear repulsion energy = 6.0057118481 Using symmetric orthogonalization. n(SO): 10 1 3 5 Maximum orthogonalization residual = 4.58592 Minimum orthogonalization residual = 0.033615 Total integration points = 4049 Integrated electron density error = -0.000010095971 iter 1 energy = -38.5311192563 delta = 1.76464e-01 Total integration points = 11317 Integrated electron density error = 0.000000982084 iter 2 energy = -38.5345637580 delta = 5.37949e-03 Total integration points = 11317 Integrated electron density error = 0.000001063264 iter 3 energy = -38.5347660865 delta = 1.96118e-03 Total integration points = 24639 Integrated electron density error = -0.000000816843 iter 4 energy = -38.5347986033 delta = 6.78889e-04 Total integration points = 24639 Integrated electron density error = -0.000000815949 iter 5 energy = -38.5348044352 delta = 2.81343e-04 Total integration points = 24639 Integrated electron density error = -0.000000815130 iter 6 energy = -38.5348055536 delta = 1.22680e-04 Total integration points = 46071 Integrated electron density error = -0.000000030742 iter 7 energy = -38.5348057347 delta = 5.33447e-05 Total integration points = 46071 Integrated electron density error = -0.000000030516 iter 8 energy = -38.5348057573 delta = 2.14339e-05 Total integration points = 46071 Integrated electron density error = -0.000000030498 iter 9 energy = -38.5348057604 delta = 8.71719e-06 Total integration points = 46071 Integrated electron density error = -0.000000030506 iter 10 energy = -38.5348057609 delta = 3.54272e-06 Total integration points = 46071 Integrated electron density error = -0.000000030508 iter 11 energy = -38.5348057608 delta = 1.45413e-06 Total integration points = 46071 Integrated electron density error = -0.000000030506 iter 12 energy = -38.5348057609 delta = 6.04572e-07 exact = 2.000000 = 2.003898 total scf energy = -38.5348057609 SCF::compute: gradient accuracy = 5.6985794e-05 Initializing ShellExtent nshell = 8 ncell = 30690 ave nsh/cell = 1.8201 max nsh/cell = 8 Total integration points = 46071 Integrated electron density error = -0.000000055919 Total Gradient: 1 C 0.0000000000 0.0000000002 -0.0292633102 2 H 0.0000000000 -0.0047125542 0.0146316551 3 H -0.0000000000 0.0047125541 0.0146316551 Max Gradient : 0.0292633102 0.0001000000 no Max Displacement : 0.1478499379 0.0001000000 no Gradient*Displace: 0.0074081043 0.0001000000 no taking step of size 0.233739 UKS: changing atomic coordinates: Molecular formula: CH2 molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 C [ 0.0000000000 0.0000000000 0.0439209846] 2 H [ -0.0000000000 0.9866801744 0.5238974404] 3 H [ -0.0000000000 -0.9866801744 0.5238974404] } ) Atomic Masses: 12.00000 1.00783 1.00783 SCF::compute: energy accuracy = 2.4326360e-07 Initializing ShellExtent nshell = 8 ncell = 30690 ave nsh/cell = 1.81831 max nsh/cell = 8 nuclear repulsion energy = 6.0555733730 Using symmetric orthogonalization. n(SO): 10 1 3 5 Maximum orthogonalization residual = 4.5779 Minimum orthogonalization residual = 0.0364855 Total integration points = 4049 Integrated electron density error = -0.000029233509 iter 1 energy = -38.5350010491 delta = 1.76773e-01 Total integration points = 11317 Integrated electron density error = -0.000000349202 iter 2 energy = -38.5388138684 delta = 6.29342e-03 Total integration points = 11317 Integrated electron density error = -0.000000198600 iter 3 energy = -38.5390912875 delta = 2.43702e-03 Total integration points = 11317 Integrated electron density error = -0.000000140018 iter 4 energy = -38.5391442891 delta = 1.03934e-03 Total integration points = 24639 Integrated electron density error = 0.000000184824 iter 5 energy = -38.5391565689 delta = 4.47449e-04 Total integration points = 24639 Integrated electron density error = 0.000000187839 iter 6 energy = -38.5391589167 delta = 2.15227e-04 Total integration points = 24639 Integrated electron density error = 0.000000188843 iter 7 energy = -38.5391593085 delta = 1.00689e-04 Total integration points = 46071 Integrated electron density error = 0.000000044699 iter 8 energy = -38.5391581543 delta = 4.39798e-05 Total integration points = 46071 Integrated electron density error = 0.000000044842 iter 9 energy = -38.5391581644 delta = 1.86727e-05 Total integration points = 46071 Integrated electron density error = 0.000000044865 iter 10 energy = -38.5391581662 delta = 7.89875e-06 Total integration points = 46071 Integrated electron density error = 0.000000044866 iter 11 energy = -38.5391580863 delta = 3.26599e-06 Total integration points = 46071 Integrated electron density error = 0.000000044870 iter 12 energy = -38.5391580863 delta = 1.38551e-06 Total integration points = 46071 Integrated electron density error = 0.000000044871 iter 13 energy = -38.5391580863 delta = 5.72856e-07 exact = 2.000000 = 2.005255 total scf energy = -38.5391580863 SCF::compute: gradient accuracy = 2.4326360e-05 Initializing ShellExtent nshell = 8 ncell = 30690 ave nsh/cell = 1.81831 max nsh/cell = 8 Total integration points = 46071 Integrated electron density error = 0.000000045049 Total Gradient: 1 C -0.0000000000 0.0000000001 -0.0054937166 2 H 0.0000000000 -0.0020458875 0.0027468583 3 H 0.0000000000 0.0020458875 0.0027468583 Max Gradient : 0.0054937166 0.0001000000 no Max Displacement : 0.0410439527 0.0001000000 no Gradient*Displace: 0.0004519117 0.0001000000 no taking step of size 0.065174 UKS: changing atomic coordinates: Molecular formula: CH2 molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 C [ 0.0000000000 0.0000000000 0.0656405106] 2 H [ -0.0000000000 1.0013828472 0.5130376774] 3 H [ -0.0000000000 -1.0013828472 0.5130376774] } ) Atomic Masses: 12.00000 1.00783 1.00783 SCF::compute: energy accuracy = 6.5055724e-08 Initializing ShellExtent nshell = 8 ncell = 31620 ave nsh/cell = 1.76448 max nsh/cell = 8 nuclear repulsion energy = 6.0540011104 Using symmetric orthogonalization. n(SO): 10 1 3 5 Maximum orthogonalization residual = 4.57109 Minimum orthogonalization residual = 0.0374386 Total integration points = 4049 Integrated electron density error = -0.000044023414 iter 1 energy = -38.5390630044 delta = 1.75815e-01 Total integration points = 11317 Integrated electron density error = -0.000000272520 iter 2 energy = -38.5393967902 delta = 1.63747e-03 Total integration points = 24639 Integrated electron density error = 0.000000428050 iter 3 energy = -38.5394226424 delta = 6.92019e-04 Total integration points = 24639 Integrated electron density error = 0.000000430039 iter 4 energy = -38.5394274081 delta = 3.07971e-04 Total integration points = 24639 Integrated electron density error = 0.000000429913 iter 5 energy = -38.5394285506 delta = 1.41388e-04 Total integration points = 46071 Integrated electron density error = 0.000000017698 iter 6 energy = -38.5394273086 delta = 7.11733e-05 Total integration points = 46071 Integrated electron density error = 0.000000017795 iter 7 energy = -38.5394273494 delta = 3.38739e-05 Total integration points = 46071 Integrated electron density error = 0.000000017833 iter 8 energy = -38.5394273560 delta = 1.48348e-05 Total integration points = 46071 Integrated electron density error = 0.000000017837 iter 9 energy = -38.5394273572 delta = 6.26681e-06 Total integration points = 46071 Integrated electron density error = 0.000000017839 iter 10 energy = -38.5394273574 delta = 2.79933e-06 Total integration points = 46071 Integrated electron density error = 0.000000017844 iter 11 energy = -38.5394273412 delta = 1.13758e-06 Total integration points = 46071 Integrated electron density error = 0.000000017847 iter 12 energy = -38.5394273412 delta = 4.63036e-07 Total integration points = 46071 Integrated electron density error = 0.000000017848 iter 13 energy = -38.5394273412 delta = 1.81936e-07 Total integration points = 46071 Integrated electron density error = 0.000000017848 iter 14 energy = -38.5394273412 delta = 7.60340e-08 exact = 2.000000 = 2.005789 total scf energy = -38.5394273412 SCF::compute: gradient accuracy = 6.5055724e-06 Initializing ShellExtent nshell = 8 ncell = 31620 ave nsh/cell = 1.76448 max nsh/cell = 8 Total integration points = 46071 Integrated electron density error = 0.000000016105 Total Gradient: 1 C -0.0000000000 -0.0000000000 -0.0011801586 2 H 0.0000000000 -0.0003568264 0.0005900793 3 H 0.0000000000 0.0003568264 0.0005900793 Max Gradient : 0.0011801586 0.0001000000 no Max Displacement : 0.0106415807 0.0001000000 no Gradient*Displace: 0.0000235696 0.0001000000 yes taking step of size 0.016685 UKS: changing atomic coordinates: Molecular formula: CH2 molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 C [ 0.0000000000 0.0000000000 0.0712717930] 2 H [ -0.0000000000 1.0048912460 0.5102220362] 3 H [ -0.0000000000 -1.0048912460 0.5102220362] } ) Atomic Masses: 12.00000 1.00783 1.00783 SCF::compute: energy accuracy = 1.2910910e-08 Initializing ShellExtent nshell = 8 ncell = 31620 ave nsh/cell = 1.76369 max nsh/cell = 8 nuclear repulsion energy = 6.0541572867 Using symmetric orthogonalization. n(SO): 10 1 3 5 Maximum orthogonalization residual = 4.56963 Minimum orthogonalization residual = 0.0376617 Total integration points = 4049 Integrated electron density error = -0.000048236188 iter 1 energy = -38.5394072358 delta = 1.75608e-01 Total integration points = 24639 Integrated electron density error = 0.000000490534 iter 2 energy = -38.5394392760 delta = 4.31013e-04 Total integration points = 24639 Integrated electron density error = 0.000000492350 iter 3 energy = -38.5394410883 delta = 1.83293e-04 Total integration points = 46071 Integrated electron density error = 0.000000007694 iter 4 energy = -38.5394398883 delta = 8.32737e-05 Total integration points = 46071 Integrated electron density error = 0.000000007838 iter 5 energy = -38.5394399731 delta = 3.87398e-05 Total integration points = 46071 Integrated electron density error = 0.000000007920 iter 6 energy = -38.5394399910 delta = 1.95605e-05 Total integration points = 46071 Integrated electron density error = 0.000000007931 iter 7 energy = -38.5394399941 delta = 9.34824e-06 Total integration points = 46071 Integrated electron density error = 0.000000007932 iter 8 energy = -38.5394399946 delta = 4.12410e-06 Total integration points = 46071 Integrated electron density error = 0.000000007939 iter 9 energy = -38.5394399948 delta = 1.75151e-06 Total integration points = 46071 Integrated electron density error = 0.000000007941 iter 10 energy = -38.5394399948 delta = 7.67281e-07 Total integration points = 46071 Integrated electron density error = 0.000000007943 iter 11 energy = -38.5394399909 delta = 3.07882e-07 Total integration points = 46071 Integrated electron density error = 0.000000007944 iter 12 energy = -38.5394399909 delta = 1.22293e-07 Total integration points = 46071 Integrated electron density error = 0.000000007944 iter 13 energy = -38.5394399909 delta = 4.96653e-08 Total integration points = 46071 Integrated electron density error = 0.000000007944 iter 14 energy = -38.5394399909 delta = 2.02481e-08 exact = 2.000000 = 2.005936 total scf energy = -38.5394399909 SCF::compute: gradient accuracy = 1.2910910e-06 Initializing ShellExtent nshell = 8 ncell = 31620 ave nsh/cell = 1.76369 max nsh/cell = 8 Total integration points = 46071 Integrated electron density error = 0.000000007416 Total Gradient: 1 C -0.0000000000 0.0000000000 -0.0000930948 2 H 0.0000000000 -0.0000268380 0.0000465474 3 H 0.0000000000 0.0000268380 0.0000465474 Max Gradient : 0.0000930948 0.0001000000 yes Max Displacement : 0.0009031237 0.0001000000 no Gradient*Displace: 0.0000001558 0.0001000000 yes taking step of size 0.001413 UKS: changing atomic coordinates: Molecular formula: CH2 molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 C [ 0.0000000000 0.0000000000 0.0717497055] 2 H [ -0.0000000000 1.0051839345 0.5099830799] 3 H [ -0.0000000000 -1.0051839345 0.5099830799] } ) Atomic Masses: 12.00000 1.00783 1.00783 SCF::compute: energy accuracy = 1.0025361e-09 Initializing ShellExtent nshell = 8 ncell = 31620 ave nsh/cell = 1.76363 max nsh/cell = 8 nuclear repulsion energy = 6.0541781397 Using symmetric orthogonalization. n(SO): 10 1 3 5 Maximum orthogonalization residual = 4.56951 Minimum orthogonalization residual = 0.0376802 Total integration points = 4049 Integrated electron density error = -0.000048774468 iter 1 energy = -38.5394312624 delta = 1.75548e-01 Total integration points = 46071 Integrated electron density error = 0.000000006983 iter 2 energy = -38.5394400520 delta = 3.82015e-05 Total integration points = 46071 Integrated electron density error = 0.000000007062 iter 3 energy = -38.5394400667 delta = 1.44437e-05 Total integration points = 46071 Integrated electron density error = 0.000000007066 iter 4 energy = -38.5394400698 delta = 7.14765e-06 Total integration points = 46071 Integrated electron density error = 0.000000007070 iter 5 energy = -38.5394400704 delta = 3.41876e-06 Total integration points = 46071 Integrated electron density error = 0.000000007074 iter 6 energy = -38.5394400705 delta = 1.71973e-06 Total integration points = 46071 Integrated electron density error = 0.000000007076 iter 7 energy = -38.5394400706 delta = 8.39817e-07 Total integration points = 46071 Integrated electron density error = 0.000000007078 iter 8 energy = -38.5394400706 delta = 3.75838e-07 Total integration points = 46071 Integrated electron density error = 0.000000007079 iter 9 energy = -38.5394400706 delta = 1.62174e-07 Total integration points = 46071 Integrated electron density error = 0.000000007079 iter 10 energy = -38.5394400706 delta = 6.68884e-08 Total integration points = 46071 Integrated electron density error = 0.000000007079 iter 11 energy = -38.5394400703 delta = 2.78365e-08 Total integration points = 46071 Integrated electron density error = 0.000000007079 iter 12 energy = -38.5394400703 delta = 1.12718e-08 Total integration points = 46071 Integrated electron density error = 0.000000007079 iter 13 energy = -38.5394400703 delta = 5.13916e-09 Total integration points = 46071 Integrated electron density error = 0.000000007079 iter 14 energy = -38.5394400703 delta = 2.17222e-09 exact = 2.000000 = 2.005949 total scf energy = -38.5394400703 SCF::compute: gradient accuracy = 1.0025361e-07 Initializing ShellExtent nshell = 8 ncell = 31620 ave nsh/cell = 1.76363 max nsh/cell = 8 Total integration points = 46071 Integrated electron density error = 0.000000007067 Total Gradient: 1 C 0.0000000000 -0.0000000000 -0.0000018072 2 H -0.0000000000 -0.0000004991 0.0000009036 3 H -0.0000000000 0.0000004991 0.0000009036 Max Gradient : 0.0000018072 0.0001000000 yes Max Displacement : 0.0000177523 0.0001000000 yes Gradient*Displace: 0.0000000001 0.0001000000 yes All convergence criteria have been met. The optimization has converged. Value of the MolecularEnergy: -38.5394400703 Unrestricted Kohn-Sham (UKS) Parameters: Function Parameters: value_accuracy = 9.739937e-10 (1.002536e-09) (computed) gradient_accuracy = 9.739937e-08 (1.002536e-07) (computed) hessian_accuracy = 0.000000e+00 (1.000000e-04) Molecular Coordinates: IntMolecularCoor Parameters: update_bmat = no scale_bonds = 1 scale_bends = 1 scale_tors = 1 scale_outs = 1 symmetry_tolerance = 1.000000e-05 simple_tolerance = 1.000000e-03 coordinate_tolerance = 1.000000e-07 have_fixed_values = 0 max_update_steps = 100 max_update_disp = 0.500000 have_fixed_values = 0 Molecular formula: CH2 molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 C [ 0.0000000000 0.0000000000 0.0717497055] 2 H [ -0.0000000000 1.0051839345 0.5099830799] 3 H [ -0.0000000000 -1.0051839345 0.5099830799] } ) Atomic Masses: 12.00000 1.00783 1.00783 Bonds: STRE s1 1.09656 1 2 C-H STRE s2 1.09656 1 3 C-H Bends: BEND b1 132.88817 2 1 3 H-C-H SymmMolecularCoor Parameters: change_coordinates = no transform_hessian = yes max_kappa2 = 10.000000 GaussianBasisSet: nbasis = 19 nshell = 8 nprim = 19 name = "6-31G*" Natural Population Analysis: n atom charge ne(S) ne(P) ne(D) 1 C -0.287015 3.293768 2.990197 0.003050 2 H 0.143508 0.856492 3 H 0.143508 0.856492 SCF Parameters: maxiter = 100 density_reset_frequency = 10 level_shift = 0.250000 UnrestrictedSCF Parameters: charge = 0 nalpha = 5 nbeta = 3 alpha = [ 3 0 1 1 ] beta = [ 2 0 0 1 ] Functional: Standard Density Functional: XALPHA Sum of Functionals: +1.0000000000000000 XalphaFunctional: alpha = 0.70000000 Integrator: RadialAngularIntegrator: Pruned fine grid employed CPU Wall mpqc: 36.18 39.90 NAO: 0.02 0.02 calc: 35.92 39.62 compute gradient: 8.28 9.51 nuc rep: 0.00 0.00 one electron gradient: 0.10 0.09 overlap gradient: 0.02 0.03 two electron gradient: 8.16 9.38 grad: 8.16 9.38 integrate: 6.69 7.86 two-body: 0.52 0.56 vector: 27.62 30.08 density: 0.04 0.05 evals: 0.14 0.12 extrap: 0.11 0.20 fock: 26.19 28.61 integrate: 24.34 26.72 start thread: 0.13 0.20 stop thread: 0.00 0.01 input: 0.24 0.26 vector: 0.08 0.10 density: 0.01 0.01 evals: 0.00 0.01 extrap: 0.02 0.02 fock: 0.05 0.06 start thread: 0.00 0.00 stop thread: 0.01 0.00 End Time: Sat Apr 6 14:02:20 2002