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 14:01:04 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. HSOSSCF::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 docc = [ 2 0 0 1 ] socc = [ 1 0 1 0 ] HSOSSCF::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 = -38.4083575544 delta = 1.45984e-01 iter 3 energy = -38.4168336215 delta = 3.56591e-02 iter 4 energy = -38.4175716540 delta = 1.01929e-02 iter 5 energy = -38.4176486511 delta = 4.37691e-03 iter 6 energy = -38.4176552372 delta = 6.66000e-04 iter 7 energy = -38.4176560606 delta = 2.30956e-04 iter 8 energy = -38.4176560751 delta = 4.38489e-05 iter 9 energy = -38.4176560764 delta = 1.13693e-05 iter 10 energy = -38.4176560765 delta = 3.21030e-06 HOMO is 1 B1 = 0.003112 LUMO is 2 B2 = 0.704260 total scf energy = -38.4176560765 Projecting the guess density. The number of electrons in the guess density = 8 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 = 7.9909 docc = [ 2 0 0 1 ] socc = [ 1 0 1 0 ] Molecular formula CH2 MPQC options: matrixkit = filename = input_rksch2 restart_file = input_rksch2.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 = -0.000044724621 iter 1 energy = -38.4525062305 delta = 1.79777e-01 Total integration points = 11317 Integrated electron density error = -0.000000985533 iter 2 energy = -38.5170918956 delta = 3.50152e-02 Total integration points = 11317 Integrated electron density error = -0.000000741841 iter 3 energy = -38.5205187054 delta = 8.97975e-03 Total integration points = 24639 Integrated electron density error = -0.000001535453 iter 4 energy = -38.5212195276 delta = 2.93539e-03 Total integration points = 24639 Integrated electron density error = -0.000001551850 iter 5 energy = -38.5212320152 delta = 5.25152e-04 Total integration points = 46071 Integrated electron density error = -0.000000047648 iter 6 energy = -38.5212337022 delta = 1.34258e-04 Total integration points = 46071 Integrated electron density error = -0.000000047666 iter 7 energy = -38.5212337540 delta = 3.11841e-05 Total integration points = 46071 Integrated electron density error = -0.000000047675 iter 8 energy = -38.5212337677 delta = 1.29812e-05 Total integration points = 46071 Integrated electron density error = -0.000000047677 iter 9 energy = -38.5212337686 delta = 3.61784e-06 HOMO is 1 B1 = -0.098757 LUMO is 4 A1 = 0.136937 total scf energy = -38.5212337686 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 = -0.000000087909 Total Gradient: 1 C 0.0000000000 0.0000000002 -0.0436823762 2 H 0.0000000001 -0.0213229360 0.0218411880 3 H -0.0000000001 0.0213229358 0.0218411882 Max Gradient : 0.0436823762 0.0001000000 no Max Displacement : 0.1471097774 0.0001000000 no Gradient*Displace: 0.0145309562 0.0001000000 no taking step of size 0.229447 HSOSKS: changing atomic coordinates: Molecular formula: CH2 molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 C [ 0.0000000000 0.0000000000 -0.0334073756] 2 H [ -0.0000000000 0.9348471473 0.5625616205] 3 H [ -0.0000000000 -0.9348471473 0.5625616205] } ) Atomic Masses: 12.00000 1.00783 1.00783 SCF::compute: energy accuracy = 5.7011379e-07 Initializing ShellExtent nshell = 8 ncell = 30690 ave nsh/cell = 1.82007 max nsh/cell = 8 nuclear repulsion energy = 6.0107988773 Using symmetric orthogonalization. n(SO): 10 1 3 5 Maximum orthogonalization residual = 4.58759 Minimum orthogonalization residual = 0.0335649 Total integration points = 4049 Integrated electron density error = -0.000010911185 iter 1 energy = -38.5282423856 delta = 1.76777e-01 Total integration points = 24639 Integrated electron density error = -0.000000836653 iter 2 energy = -38.5317208606 delta = 6.52896e-03 Total integration points = 24639 Integrated electron density error = -0.000000832185 iter 3 energy = -38.5318574787 delta = 1.78658e-03 Total integration points = 46071 Integrated electron density error = -0.000000030156 iter 4 energy = -38.5318687703 delta = 3.99571e-04 Total integration points = 46071 Integrated electron density error = -0.000000030183 iter 5 energy = -38.5318696691 delta = 1.17999e-04 Total integration points = 46071 Integrated electron density error = -0.000000030195 iter 6 energy = -38.5318697536 delta = 4.07381e-05 Total integration points = 46071 Integrated electron density error = -0.000000030068 iter 7 energy = -38.5318697600 delta = 1.34713e-05 Total integration points = 46071 Integrated electron density error = -0.000000030069 iter 8 energy = -38.5318697604 delta = 3.96862e-06 Total integration points = 46071 Integrated electron density error = -0.000000030066 iter 9 energy = -38.5318697605 delta = 1.08771e-06 HOMO is 1 B1 = -0.097908 LUMO is 4 A1 = 0.130376 total scf energy = -38.5318697605 SCF::compute: gradient accuracy = 5.7011379e-05 Initializing ShellExtent nshell = 8 ncell = 30690 ave nsh/cell = 1.82007 max nsh/cell = 8 Total integration points = 46071 Integrated electron density error = -0.000000054247 Total Gradient: 1 C 0.0000000000 0.0000000002 -0.0288879971 2 H 0.0000000000 -0.0045634749 0.0144439986 3 H -0.0000000000 0.0045634748 0.0144439985 Max Gradient : 0.0288879971 0.0001000000 no Max Displacement : 0.1417635129 0.0001000000 no Gradient*Displace: 0.0069914501 0.0001000000 no taking step of size 0.224198 HSOSKS: changing atomic coordinates: Molecular formula: CH2 molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 C [ 0.0000000000 0.0000000000 0.0416106502] 2 H [ -0.0000000000 0.9840460147 0.5250526076] 3 H [ -0.0000000000 -0.9840460147 0.5250526076] } ) Atomic Masses: 12.00000 1.00783 1.00783 SCF::compute: energy accuracy = 2.3867530e-07 Initializing ShellExtent nshell = 8 ncell = 30690 ave nsh/cell = 1.81821 max nsh/cell = 8 nuclear repulsion energy = 6.0607489304 Using symmetric orthogonalization. n(SO): 10 1 3 5 Maximum orthogonalization residual = 4.58057 Minimum orthogonalization residual = 0.0362942 Total integration points = 4049 Integrated electron density error = -0.000028828767 iter 1 energy = -38.5322198566 delta = 1.77062e-01 Total integration points = 24639 Integrated electron density error = 0.000000133410 iter 2 energy = -38.5357794258 delta = 7.97244e-03 Total integration points = 24639 Integrated electron density error = 0.000000141430 iter 3 energy = -38.5359200204 delta = 1.92818e-03 Total integration points = 46071 Integrated electron density error = 0.000000045638 iter 4 energy = -38.5359371702 delta = 4.43707e-04 Total integration points = 46071 Integrated electron density error = 0.000000045641 iter 5 energy = -38.5359381952 delta = 7.72486e-05 Total integration points = 46071 Integrated electron density error = 0.000000045795 iter 6 energy = -38.5359382992 delta = 3.72320e-05 Total integration points = 46071 Integrated electron density error = 0.000000045795 iter 7 energy = -38.5359383046 delta = 1.09934e-05 Total integration points = 46071 Integrated electron density error = 0.000000045802 iter 8 energy = -38.5359383048 delta = 2.64930e-06 Total integration points = 46071 Integrated electron density error = 0.000000045802 iter 9 energy = -38.5359383048 delta = 7.58056e-07 Total integration points = 46071 Integrated electron density error = 0.000000045803 iter 10 energy = -38.5359383048 delta = 2.39913e-07 HOMO is 1 B1 = -0.097476 LUMO is 4 A1 = 0.123691 total scf energy = -38.5359383048 SCF::compute: gradient accuracy = 2.3867530e-05 Initializing ShellExtent nshell = 8 ncell = 30690 ave nsh/cell = 1.81821 max nsh/cell = 8 Total integration points = 46071 Integrated electron density error = 0.000000046438 Total Gradient: 1 C -0.0000000000 -0.0000000000 -0.0050045414 2 H 0.0000000000 -0.0019253026 0.0025022707 3 H 0.0000000000 0.0019253026 0.0025022707 Max Gradient : 0.0050045414 0.0001000000 no Max Displacement : 0.0358887243 0.0001000000 no Gradient*Displace: 0.0003651843 0.0001000000 no taking step of size 0.057257 HSOSKS: changing atomic coordinates: Molecular formula: CH2 molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 C [ 0.0000000000 0.0000000000 0.0606021465] 2 H [ -0.0000000000 0.9972080001 0.5155568594] 3 H [ -0.0000000000 -0.9972080001 0.5155568594] } ) Atomic Masses: 12.00000 1.00783 1.00783 SCF::compute: energy accuracy = 6.0053408e-08 Initializing ShellExtent nshell = 8 ncell = 31620 ave nsh/cell = 1.76486 max nsh/cell = 8 nuclear repulsion energy = 6.0587789191 Using symmetric orthogonalization. n(SO): 10 1 3 5 Maximum orthogonalization residual = 4.57428 Minimum orthogonalization residual = 0.0371539 Total integration points = 4049 Integrated electron density error = -0.000041580388 iter 1 energy = -38.5358809476 delta = 1.76081e-01 Total integration points = 24639 Integrated electron density error = 0.000000358813 iter 2 energy = -38.5361419458 delta = 1.85249e-03 Total integration points = 24639 Integrated electron density error = 0.000000362983 iter 3 energy = -38.5361520073 delta = 5.18415e-04 Total integration points = 46071 Integrated electron density error = 0.000000025746 iter 4 energy = -38.5361513927 delta = 1.00599e-04 Total integration points = 46071 Integrated electron density error = 0.000000025747 iter 5 energy = -38.5361514707 delta = 2.55320e-05 Total integration points = 46071 Integrated electron density error = 0.000000025747 iter 6 energy = -38.5361514802 delta = 1.19656e-05 Total integration points = 46071 Integrated electron density error = 0.000000025756 iter 7 energy = -38.5361514806 delta = 3.35686e-06 Total integration points = 46071 Integrated electron density error = 0.000000025756 iter 8 energy = -38.5361514806 delta = 8.99811e-07 Total integration points = 46071 Integrated electron density error = 0.000000025757 iter 9 energy = -38.5361514806 delta = 2.26155e-07 Total integration points = 46071 Integrated electron density error = 0.000000025757 iter 10 energy = -38.5361514806 delta = 7.30120e-08 HOMO is 1 B1 = -0.097365 LUMO is 4 A1 = 0.120447 total scf energy = -38.5361514806 SCF::compute: gradient accuracy = 6.0053408e-06 Initializing ShellExtent nshell = 8 ncell = 31620 ave nsh/cell = 1.76486 max nsh/cell = 8 Total integration points = 46071 Integrated electron density error = 0.000000024448 Total Gradient: 1 C -0.0000000000 -0.0000000000 -0.0009657547 2 H 0.0000000000 -0.0002583652 0.0004828774 3 H 0.0000000000 0.0002583652 0.0004828774 Max Gradient : 0.0009657547 0.0001000000 no Max Displacement : 0.0078829238 0.0001000000 no Gradient*Displace: 0.0000139565 0.0001000000 yes taking step of size 0.012371 HSOSKS: changing atomic coordinates: Molecular formula: CH2 molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 C [ 0.0000000000 0.0000000000 0.0647736105] 2 H [ -0.0000000000 0.9998062061 0.5134711274] 3 H [ -0.0000000000 -0.9998062061 0.5134711274] } ) Atomic Masses: 12.00000 1.00783 1.00783 SCF::compute: energy accuracy = 1.0071805e-08 Initializing ShellExtent nshell = 8 ncell = 31620 ave nsh/cell = 1.76448 max nsh/cell = 8 nuclear repulsion energy = 6.0592125241 Using symmetric orthogonalization. n(SO): 10 1 3 5 Maximum orthogonalization residual = 4.57329 Minimum orthogonalization residual = 0.0373196 Total integration points = 4049 Integrated electron density error = -0.000044993051 iter 1 energy = -38.5361396692 delta = 1.75892e-01 Total integration points = 46071 Integrated electron density error = 0.000000018983 iter 2 energy = -38.5361583013 delta = 4.22165e-04 Total integration points = 46071 Integrated electron density error = 0.000000018992 iter 3 energy = -38.5361587993 delta = 1.14439e-04 Total integration points = 46071 Integrated electron density error = 0.000000019091 iter 4 energy = -38.5361588455 delta = 2.30265e-05 Total integration points = 46071 Integrated electron density error = 0.000000019092 iter 5 energy = -38.5361588496 delta = 5.69303e-06 Total integration points = 46071 Integrated electron density error = 0.000000019092 iter 6 energy = -38.5361588500 delta = 2.72964e-06 Total integration points = 46071 Integrated electron density error = 0.000000019099 iter 7 energy = -38.5361588501 delta = 7.19341e-07 Total integration points = 46071 Integrated electron density error = 0.000000019099 iter 8 energy = -38.5361588501 delta = 1.96045e-07 Total integration points = 46071 Integrated electron density error = 0.000000019099 iter 9 energy = -38.5361588501 delta = 4.66264e-08 Total integration points = 46071 Integrated electron density error = 0.000000019099 iter 10 energy = -38.5361588501 delta = 1.50178e-08 HOMO is 1 B1 = -0.097344 LUMO is 4 A1 = 0.119777 total scf energy = -38.5361588501 SCF::compute: gradient accuracy = 1.0071805e-06 Initializing ShellExtent nshell = 8 ncell = 31620 ave nsh/cell = 1.76448 max nsh/cell = 8 Total integration points = 46071 Integrated electron density error = 0.000000018826 Total Gradient: 1 C -0.0000000000 -0.0000000000 -0.0000549214 2 H -0.0000000000 -0.0000181473 0.0000274607 3 H 0.0000000000 0.0000181473 0.0000274607 Max Gradient : 0.0000549214 0.0001000000 yes Max Displacement : 0.0004937464 0.0001000000 no Gradient*Displace: 0.0000000521 0.0001000000 yes taking step of size 0.000778 HSOSKS: changing atomic coordinates: Molecular formula: CH2 molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 C [ 0.0000000000 0.0000000000 0.0650348898] 2 H [ -0.0000000000 0.9999734177 0.5133404877] 3 H [ -0.0000000000 -0.9999734177 0.5133404877] } ) Atomic Masses: 12.00000 1.00783 1.00783 SCF::compute: energy accuracy = 6.2132775e-10 Initializing ShellExtent nshell = 8 ncell = 31620 ave nsh/cell = 1.76452 max nsh/cell = 8 nuclear repulsion energy = 6.0592096862 Using symmetric orthogonalization. n(SO): 10 1 3 5 Maximum orthogonalization residual = 4.57321 Minimum orthogonalization residual = 0.0373303 Total integration points = 4049 Integrated electron density error = -0.000045340262 iter 1 energy = -38.5361523540 delta = 1.75843e-01 Total integration points = 46071 Integrated electron density error = 0.000000018656 iter 2 energy = -38.5361588725 delta = 2.85386e-05 Total integration points = 46071 Integrated electron density error = 0.000000018655 iter 3 energy = -38.5361588760 delta = 6.53577e-06 Total integration points = 46071 Integrated electron density error = 0.000000018663 iter 4 energy = -38.5361588764 delta = 2.63330e-06 Total integration points = 46071 Integrated electron density error = 0.000000018663 iter 5 energy = -38.5361588764 delta = 8.13867e-07 Total integration points = 46071 Integrated electron density error = 0.000000018664 iter 6 energy = -38.5361588764 delta = 1.98645e-07 Total integration points = 46071 Integrated electron density error = 0.000000018664 iter 7 energy = -38.5361588764 delta = 4.74905e-08 Total integration points = 46071 Integrated electron density error = 0.000000018664 iter 8 energy = -38.5361588764 delta = 1.51033e-08 Total integration points = 46071 Integrated electron density error = 0.000000018664 iter 9 energy = -38.5361588764 delta = 3.72306e-09 Total integration points = 46071 Integrated electron density error = 0.000000018664 iter 10 energy = -38.5361588764 delta = 9.81674e-10 HOMO is 1 B1 = -0.097343 LUMO is 4 A1 = 0.119732 total scf energy = -38.5361588764 SCF::compute: gradient accuracy = 6.2132775e-08 Initializing ShellExtent nshell = 8 ncell = 31620 ave nsh/cell = 1.76452 max nsh/cell = 8 Total integration points = 46071 Integrated electron density error = 0.000000018651 Total Gradient: 1 C 0.0000000000 0.0000000000 -0.0000008269 2 H -0.0000000000 -0.0000000322 0.0000004134 3 H -0.0000000000 0.0000000322 0.0000004134 Max Gradient : 0.0000008269 0.0001000000 yes Max Displacement : 0.0000063017 0.0001000000 yes Gradient*Displace: 0.0000000000 0.0001000000 yes All convergence criteria have been met. The optimization has converged. Value of the MolecularEnergy: -38.5361588764 Restricted Open Shell Kohn-Sham (HSOSKS) Parameters: Function Parameters: value_accuracy = 3.163323e-10 (6.213278e-10) (computed) gradient_accuracy = 3.163323e-08 (6.213278e-08) (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 0.0650348898] 2 H [ -0.0000000000 0.9999734177 0.5133404877] 3 H [ -0.0000000000 -0.9999734177 0.5133404877] } ) Atomic Masses: 12.00000 1.00783 1.00783 Bonds: STRE s1 1.09587 1 2 C-H STRE s2 1.09587 1 3 C-H Bends: BEND b1 131.70494 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 -0.287845 3.303263 2.981637 0.002945 2 H 0.143923 0.856077 3 H 0.143923 0.856077 SCF Parameters: maxiter = 100 density_reset_frequency = 10 level_shift = 0.250000 HSOSSCF Parameters: charge = 0 ndocc = 3 nsocc = 2 docc = [ 2 0 0 1 ] socc = [ 1 0 1 0 ] Functional: Standard Density Functional: XALPHA Sum of Functionals: +1.0000000000000000 XalphaFunctional: alpha = 0.70000000 Integrator: RadialAngularIntegrator: Pruned fine grid employed CPU Wall mpqc: 30.56 33.67 NAO: 0.02 0.02 calc: 30.31 33.42 compute gradient: 8.30 9.50 nuc rep: 0.00 0.00 one electron gradient: 0.11 0.09 overlap gradient: 0.03 0.04 two electron gradient: 8.16 9.37 grad: 8.16 9.37 integrate: 6.66 7.86 two-body: 0.52 0.55 vector: 22.01 23.88 density: 0.01 0.04 evals: 0.08 0.08 extrap: 0.11 0.14 fock: 20.67 22.54 integrate: 19.16 21.06 start thread: 0.15 0.17 stop thread: 0.00 0.01 input: 0.23 0.23 vector: 0.09 0.09 density: 0.01 0.00 evals: 0.00 0.01 extrap: 0.02 0.01 fock: 0.04 0.05 start thread: 0.00 0.00 stop thread: 0.00 0.00 End Time: Sat Apr 6 14:01:37 2002