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|
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 14:00:52 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.
CLSCF::init: total charge = 0
Starting from core Hamiltonian guess
Using symmetric orthogonalization.
n(SO): 4 0 1 2
Maximum orthogonalization residual = 1.94039
Minimum orthogonalization residual = 0.335627
docc = [ 3 0 1 1 ]
nbasis = 7
CLSCF::init: total charge = 0
Projecting guess wavefunction into the present basis set
SCF::compute: energy accuracy = 1.0000000e-06
integral intermediate storage = 31876 bytes
integral cache = 7967676 bytes
nuclear repulsion energy = 9.2914265473
565 integrals
iter 1 energy = -74.6442059283 delta = 7.46913e-01
565 integrals
iter 2 energy = -74.9411785471 delta = 2.32701e-01
565 integrals
iter 3 energy = -74.9598835707 delta = 6.74768e-02
565 integrals
iter 4 energy = -74.9608017389 delta = 1.82839e-02
565 integrals
iter 5 energy = -74.9608457808 delta = 4.27179e-03
565 integrals
iter 6 energy = -74.9608460189 delta = 2.87494e-04
565 integrals
iter 7 energy = -74.9608460194 delta = 1.50392e-05
HOMO is 1 B1 = -0.391179
LUMO is 4 A1 = 0.614055
total scf energy = -74.9608460194
Projecting the guess density.
The number of electrons in the guess density = 10
Using symmetric orthogonalization.
n(SO): 10 1 3 5
Maximum orthogonalization residual = 4.69613
Minimum orthogonalization residual = 0.0219193
The number of electrons in the projected density = 9.95801
docc = [ 3 0 1 1 ]
nbasis = 19
Molecular formula H2O
MPQC options:
matrixkit = <ReplSCMatrixKit>
filename = input_ksh2oco
restart_file = input_ksh2oco.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 = 29700
ave nsh/cell = 1.56054
max nsh/cell = 8
integral intermediate storage = 236328 bytes
integral cache = 7760632 bytes
nuclear repulsion energy = 9.2914265473
Total integration points = 4049
Integrated electron density error = -0.000336357342
iter 1 energy = -75.3981819726 delta = 2.12979e-01
Total integration points = 11317
Integrated electron density error = -0.000016642076
iter 2 energy = -75.5157241384 delta = 9.24487e-02
Total integration points = 11317
Integrated electron density error = -0.000024082431
iter 3 energy = -75.5091968634 delta = 5.49769e-02
Total integration points = 11317
Integrated electron density error = -0.000021249196
iter 4 energy = -75.5840055306 delta = 2.69989e-02
Total integration points = 11317
Integrated electron density error = -0.000021163120
iter 5 energy = -75.5840913366 delta = 9.68543e-04
Total integration points = 11317
Integrated electron density error = -0.000021193778
iter 6 energy = -75.5840970337 delta = 2.35175e-04
Total integration points = 11317
Integrated electron density error = -0.000021191218
iter 7 energy = -75.5840970936 delta = 3.42683e-05
Total integration points = 11317
Integrated electron density error = -0.000021191567
iter 8 energy = -75.5840970966 delta = 6.08866e-06
HOMO is 1 B1 = -0.196971
LUMO is 4 A1 = 0.073993
total scf energy = -75.5840970966
SCF::compute: gradient accuracy = 1.0000000e-04
Initializing ShellExtent
nshell = 8
ncell = 29700
ave nsh/cell = 1.56054
max nsh/cell = 8
Total integration points = 11317
Integrated electron density error = -0.000021154051
Total Gradient:
1 O 0.0380020756 0.0000000001 -0.0000000007
2 H -0.0190010378 -0.0000000001 -0.0230747951
3 H -0.0190010378 0.0000000001 0.0230747959
Max Gradient : 0.0380020756 0.0001000000 no
Max Displacement : 0.0586509809 0.0001000000 no
Gradient*Displace: 0.0047399147 0.0001000000 no
taking step of size 0.112098
CLKS: changing atomic coordinates:
Molecular formula: H2O
molecule<Molecule>: (
symmetry = c2v
symmetry_frame = [
[ -0.0000000000000000 0.0000000000000000 1.0000000000000000]
[ 1.0000000000000000 0.0000000000000000 -0.0000000000000000]
[ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]]
unit = "angstrom"
{ n atoms geometry }={
1 O [ -0.0830019992 0.0000000000 0.0000000000]
2 H [ 0.5183101657 -0.0000000000 0.7850367647]
3 H [ 0.5183101657 -0.0000000000 -0.7850367647]
}
)
Atomic Masses:
15.99491 1.00783 1.00783
SCF::compute: energy accuracy = 3.4080618e-07
Initializing ShellExtent
nshell = 8
ncell = 29700
ave nsh/cell = 1.56047
max nsh/cell = 8
integral intermediate storage = 236328 bytes
integral cache = 7760632 bytes
nuclear repulsion energy = 8.8991934753
Using symmetric orthogonalization.
n(SO): 10 1 3 5
Maximum orthogonalization residual = 4.60115
Minimum orthogonalization residual = 0.0234737
Total integration points = 4049
Integrated electron density error = 0.000029624752
iter 1 energy = -75.5822036016 delta = 2.11810e-01
Total integration points = 11317
Integrated electron density error = -0.000001323836
iter 2 energy = -75.5843307873 delta = 1.44770e-02
Total integration points = 11317
Integrated electron density error = -0.000002030426
iter 3 energy = -75.5832328529 delta = 8.52697e-03
Total integration points = 11317
Integrated electron density error = -0.000001618151
iter 4 energy = -75.5855020871 delta = 4.78374e-03
Total integration points = 11317
Integrated electron density error = -0.000001623013
iter 5 energy = -75.5855031304 delta = 9.05206e-05
Total integration points = 11317
Integrated electron density error = -0.000001618744
iter 6 energy = -75.5855032159 delta = 3.47271e-05
Total integration points = 11317
Integrated electron density error = -0.000001618765
iter 7 energy = -75.5855032159 delta = 4.84809e-07
HOMO is 1 B1 = -0.193566
LUMO is 4 A1 = 0.061210
total scf energy = -75.5855032159
SCF::compute: gradient accuracy = 3.4080618e-05
Initializing ShellExtent
nshell = 8
ncell = 29700
ave nsh/cell = 1.56047
max nsh/cell = 8
Total integration points = 11317
Integrated electron density error = -0.000001616200
Total Gradient:
1 O -0.0078877611 -0.0000000000 -0.0000000000
2 H 0.0039438805 0.0000000000 0.0102503208
3 H 0.0039438806 -0.0000000000 -0.0102503207
Max Gradient : 0.0102503208 0.0001000000 no
Max Displacement : 0.0243330497 0.0001000000 no
Gradient*Displace: 0.0004999781 0.0001000000 no
taking step of size 0.031634
CLKS: changing atomic coordinates:
Molecular formula: H2O
molecule<Molecule>: (
symmetry = c2v
symmetry_frame = [
[ -0.0000000000000000 0.0000000000000000 1.0000000000000000]
[ 1.0000000000000000 0.0000000000000000 -0.0000000000000000]
[ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]]
unit = "angstrom"
{ n atoms geometry }={
1 O [ -0.0829512364 0.0000000000 0.0000000000]
2 H [ 0.5182847843 -0.0000000000 0.7721602685]
3 H [ 0.5182847843 -0.0000000000 -0.7721602685]
}
)
Atomic Masses:
15.99491 1.00783 1.00783
SCF::compute: energy accuracy = 1.3900762e-07
Initializing ShellExtent
nshell = 8
ncell = 29700
ave nsh/cell = 1.56034
max nsh/cell = 8
integral intermediate storage = 236328 bytes
integral cache = 7760632 bytes
nuclear repulsion energy = 8.9943855590
Using symmetric orthogonalization.
n(SO): 10 1 3 5
Maximum orthogonalization residual = 4.62777
Minimum orthogonalization residual = 0.0230803
Total integration points = 4049
Integrated electron density error = -0.000073666823
iter 1 energy = -75.5855339144 delta = 2.14130e-01
Total integration points = 11317
Integrated electron density error = -0.000013302827
iter 2 energy = -75.5857388951 delta = 2.78603e-03
Total integration points = 11317
Integrated electron density error = -0.000013128717
iter 3 energy = -75.5856904889 delta = 1.77152e-03
Total integration points = 11317
Integrated electron density error = -0.000013251739
iter 4 energy = -75.5857933692 delta = 1.07119e-03
Total integration points = 11317
Integrated electron density error = -0.000013242665
iter 5 energy = -75.5857935857 delta = 5.31315e-05
Total integration points = 11317
Integrated electron density error = -0.000013243266
iter 6 energy = -75.5857935876 delta = 4.85993e-06
Total integration points = 11317
Integrated electron density error = -0.000013243260
iter 7 energy = -75.5857935876 delta = 1.42785e-07
HOMO is 1 B1 = -0.194691
LUMO is 4 A1 = 0.064206
total scf energy = -75.5857935876
SCF::compute: gradient accuracy = 1.3900762e-05
Initializing ShellExtent
nshell = 8
ncell = 29700
ave nsh/cell = 1.56034
max nsh/cell = 8
Total integration points = 11317
Integrated electron density error = -0.000013244740
Total Gradient:
1 O 0.0003182616 -0.0000000000 -0.0000000001
2 H -0.0001591308 0.0000000000 0.0015785174
3 H -0.0001591308 0.0000000000 -0.0015785172
Max Gradient : 0.0015785174 0.0001000000 no
Max Displacement : 0.0066683304 0.0001000000 no
Gradient*Displace: 0.0000225314 0.0001000000 yes
taking step of size 0.009061
CLKS: changing atomic coordinates:
Molecular formula: H2O
molecule<Molecule>: (
symmetry = c2v
symmetry_frame = [
[ -0.0000000000000000 0.0000000000000000 1.0000000000000000]
[ 1.0000000000000000 0.0000000000000000 -0.0000000000000000]
[ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]]
unit = "angstrom"
{ n atoms geometry }={
1 O [ -0.0845909431 0.0000000000 0.0000000000]
2 H [ 0.5191046377 -0.0000000000 0.7686315397]
3 H [ 0.5191046377 -0.0000000000 -0.7686315397]
}
)
Atomic Masses:
15.99491 1.00783 1.00783
SCF::compute: energy accuracy = 2.5956611e-08
Initializing ShellExtent
nshell = 8
ncell = 29700
ave nsh/cell = 1.56044
max nsh/cell = 8
integral intermediate storage = 236328 bytes
integral cache = 7760632 bytes
nuclear repulsion energy = 9.0071525117
Using symmetric orthogonalization.
n(SO): 10 1 3 5
Maximum orthogonalization residual = 4.63241
Minimum orthogonalization residual = 0.0230296
Total integration points = 4049
Integrated electron density error = -0.000090402102
iter 1 energy = -75.5857316763 delta = 2.13759e-01
Total integration points = 11317
Integrated electron density error = -0.000016421510
iter 2 energy = -75.5858054755 delta = 5.13917e-04
Total integration points = 11317
Integrated electron density error = -0.000016420792
iter 3 energy = -75.5858055306 delta = 1.43121e-04
Total integration points = 11317
Integrated electron density error = -0.000016434619
iter 4 energy = -75.5858062179 delta = 1.12381e-04
Total integration points = 11317
Integrated electron density error = -0.000016429313
iter 5 energy = -75.5858062899 delta = 3.05897e-05
Total integration points = 11317
Integrated electron density error = -0.000016429463
iter 6 energy = -75.5858062901 delta = 1.26287e-06
Total integration points = 11317
Integrated electron density error = -0.000016429455
iter 7 energy = -75.5858062901 delta = 6.44890e-08
HOMO is 1 B1 = -0.194953
LUMO is 4 A1 = 0.064492
total scf energy = -75.5858062901
SCF::compute: gradient accuracy = 2.5956611e-06
Initializing ShellExtent
nshell = 8
ncell = 29700
ave nsh/cell = 1.56044
max nsh/cell = 8
Total integration points = 11317
Integrated electron density error = -0.000016430810
Total Gradient:
1 O 0.0007372045 0.0000000000 0.0000000000
2 H -0.0003686023 -0.0000000000 -0.0000414800
3 H -0.0003686023 0.0000000000 0.0000414800
Max Gradient : 0.0007372045 0.0001000000 no
Max Displacement : 0.0015228854 0.0001000000 no
Gradient*Displace: 0.0000015856 0.0001000000 yes
taking step of size 0.002821
CLKS: changing atomic coordinates:
Molecular formula: H2O
molecule<Molecule>: (
symmetry = c2v
symmetry_frame = [
[ -0.0000000000000000 0.0000000000000000 1.0000000000000000]
[ 1.0000000000000000 0.0000000000000000 -0.0000000000000000]
[ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]]
unit = "angstrom"
{ n atoms geometry }={
1 O [ -0.0853968195 0.0000000000 0.0000000000]
2 H [ 0.5195075758 -0.0000000000 0.7680037107]
3 H [ 0.5195075758 -0.0000000000 -0.7680037107]
}
)
Atomic Masses:
15.99491 1.00783 1.00783
SCF::compute: energy accuracy = 5.9359078e-09
Initializing ShellExtent
nshell = 8
ncell = 29700
ave nsh/cell = 1.56047
max nsh/cell = 8
integral intermediate storage = 236328 bytes
integral cache = 7760632 bytes
nuclear repulsion energy = 9.0051846887
Using symmetric orthogonalization.
n(SO): 10 1 3 5
Maximum orthogonalization residual = 4.6324
Minimum orthogonalization residual = 0.0230381
Total integration points = 4049
Integrated electron density error = -0.000091354899
iter 1 energy = -75.5857418056 delta = 2.13776e-01
Total integration points = 11317
Integrated electron density error = -0.000017014719
iter 2 energy = -75.5858070562 delta = 2.86401e-04
Total integration points = 11317
Integrated electron density error = -0.000017034395
iter 3 energy = -75.5858071050 delta = 8.44351e-05
Total integration points = 11317
Integrated electron density error = -0.000017029037
iter 4 energy = -75.5858072193 delta = 4.40697e-05
Total integration points = 11317
Integrated electron density error = -0.000017029957
iter 5 energy = -75.5858072262 delta = 9.31391e-06
Total integration points = 11317
Integrated electron density error = -0.000017030032
iter 6 energy = -75.5858072264 delta = 1.09688e-06
Total integration points = 11317
Integrated electron density error = -0.000017030023
iter 7 energy = -75.5858072264 delta = 1.29177e-07
Total integration points = 11317
Integrated electron density error = -0.000017030025
iter 8 energy = -75.5858072264 delta = 2.03986e-08
HOMO is 1 B1 = -0.194985
LUMO is 4 A1 = 0.064382
total scf energy = -75.5858072264
SCF::compute: gradient accuracy = 5.9359078e-07
Initializing ShellExtent
nshell = 8
ncell = 29700
ave nsh/cell = 1.56047
max nsh/cell = 8
Total integration points = 11317
Integrated electron density error = -0.000017030991
Total Gradient:
1 O 0.0001979261 -0.0000000000 -0.0000000000
2 H -0.0000989630 -0.0000000000 -0.0000698431
3 H -0.0000989630 0.0000000000 0.0000698431
Max Gradient : 0.0001979261 0.0001000000 no
Max Displacement : 0.0003479700 0.0001000000 no
Gradient*Displace: 0.0000000922 0.0001000000 yes
taking step of size 0.000619
CLKS: changing atomic coordinates:
Molecular formula: H2O
molecule<Molecule>: (
symmetry = c2v
symmetry_frame = [
[ -0.0000000000000000 0.0000000000000000 1.0000000000000000]
[ 1.0000000000000000 0.0000000000000000 -0.0000000000000000]
[ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]]
unit = "angstrom"
{ n atoms geometry }={
1 O [ -0.0855809572 0.0000000000 0.0000000000]
2 H [ 0.5195996447 -0.0000000000 0.7679617079]
3 H [ 0.5195996447 -0.0000000000 -0.7679617079]
}
)
Atomic Masses:
15.99491 1.00783 1.00783
SCF::compute: energy accuracy = 1.6761463e-09
Initializing ShellExtent
nshell = 8
ncell = 29700
ave nsh/cell = 1.56051
max nsh/cell = 8
integral intermediate storage = 236328 bytes
integral cache = 7760632 bytes
nuclear repulsion energy = 9.0039817280
Using symmetric orthogonalization.
n(SO): 10 1 3 5
Maximum orthogonalization residual = 4.63219
Minimum orthogonalization residual = 0.0230431
Total integration points = 4049
Integrated electron density error = -0.000090952623
iter 1 energy = -75.5857431083 delta = 2.13820e-01
Total integration points = 11317
Integrated electron density error = -0.000017069177
iter 2 energy = -75.5858071904 delta = 7.90372e-05
Total integration points = 11317
Integrated electron density error = -0.000017077580
iter 3 energy = -75.5858072669 delta = 2.67193e-05
Total integration points = 11317
Integrated electron density error = -0.000017080260
iter 4 energy = -75.5858072735 delta = 1.06559e-05
Total integration points = 11317
Integrated electron density error = -0.000017080515
iter 5 energy = -75.5858072736 delta = 1.03554e-06
Total integration points = 11317
Integrated electron density error = -0.000017080544
iter 6 energy = -75.5858072736 delta = 2.62445e-07
Total integration points = 11317
Integrated electron density error = -0.000017080522
iter 7 energy = -75.5858072736 delta = 1.48084e-07
Total integration points = 11317
Integrated electron density error = -0.000017080525
iter 8 energy = -75.5858072736 delta = 2.80704e-08
HOMO is 1 B1 = -0.194983
LUMO is 4 A1 = 0.064334
total scf energy = -75.5858072736
SCF::compute: gradient accuracy = 1.6761463e-07
Initializing ShellExtent
nshell = 8
ncell = 29700
ave nsh/cell = 1.56051
max nsh/cell = 8
Total integration points = 11317
Integrated electron density error = -0.000017080664
Total Gradient:
1 O 0.0000062196 -0.0000000000 -0.0000000000
2 H -0.0000031098 0.0000000000 -0.0000060255
3 H -0.0000031098 -0.0000000000 0.0000060255
Max Gradient : 0.0000062196 0.0001000000 yes
Max Displacement : 0.0000147693 0.0001000000 yes
Gradient*Displace: 0.0000000002 0.0001000000 yes
All convergence criteria have been met.
The optimization has converged.
Value of the MolecularEnergy: -75.5858072736
Closed Shell Kohn-Sham (CLKS) Parameters:
Function Parameters:
value_accuracy = 2.091521e-10 (1.676146e-09) (computed)
gradient_accuracy = 2.091521e-08 (1.676146e-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: H2O
molecule<Molecule>: (
symmetry = c2v
symmetry_frame = [
[ -0.0000000000000000 0.0000000000000000 1.0000000000000000]
[ 1.0000000000000000 0.0000000000000000 -0.0000000000000000]
[ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]]
unit = "angstrom"
{ n atoms geometry }={
1 O [ -0.0855809572 0.0000000000 0.0000000000]
2 H [ 0.5195996447 -0.0000000000 0.7679617079]
3 H [ 0.5195996447 -0.0000000000 -0.7679617079]
}
)
Atomic Masses:
15.99491 1.00783 1.00783
Bonds:
STRE s1 0.97776 1 2 O-H
STRE s2 0.97776 1 3 O-H
Bends:
BEND b1 103.52132 2 1 3 H-O-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 O -0.955667 3.774306 5.171036 0.010325
2 H 0.477833 0.522167
3 H 0.477833 0.522167
SCF Parameters:
maxiter = 40
density_reset_frequency = 10
level_shift = 0.000000
CLSCF Parameters:
charge = 0
ndocc = 5
docc = [ 3 0 1 1 ]
Functional:
Standard Density Functional: XALPHA
Sum of Functionals:
+1.0000000000000000
XalphaFunctional: alpha = 0.70000000
Integrator:
RadialAngularIntegrator:
Pruned coarse grid employed
CPU Wall
mpqc: 7.94 9.02
NAO: 0.02 0.02
calc: 7.74 8.81
compute gradient: 2.89 3.32
nuc rep: 0.00 0.00
one electron gradient: 0.07 0.08
overlap gradient: 0.04 0.04
two electron gradient: 2.78 3.21
grad: 2.78 3.21
integrate: 1.48 1.88
two-body: 0.53 0.55
contribution: 0.11 0.14
start thread: 0.10 0.10
stop thread: 0.00 0.03
setup: 0.42 0.41
vector: 4.81 5.46
density: 0.01 0.02
evals: 0.05 0.04
extrap: 0.05 0.07
fock: 3.80 4.43
accum: 0.00 0.00
init pmax: 0.00 0.00
integrate: 3.19 3.79
local data: 0.01 0.00
setup: 0.11 0.10
start thread: 0.12 0.14
stop thread: 0.00 0.01
sum: 0.00 0.00
symm: 0.11 0.12
input: 0.18 0.19
vector: 0.03 0.04
density: 0.01 0.00
evals: 0.00 0.00
extrap: 0.00 0.01
fock: 0.02 0.02
accum: 0.00 0.00
ao_gmat: 0.01 0.01
start thread: 0.00 0.00
stop thread: 0.00 0.00
init pmax: 0.00 0.00
local data: 0.00 0.00
setup: 0.01 0.01
sum: 0.00 0.00
symm: 0.00 0.01
End Time: Sat Apr 6 14:01:01 2002
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