2
MPQC: Massively Parallel Quantum Chemistry
5
Machine: i686-pc-linux-gnu
7
Start Time: Sun Jan 9 18:48:38 2005
9
Using ProcMessageGrp for message passing (number of nodes = 1).
10
Using PthreadThreadGrp for threading (number of threads = 1).
11
Using ProcMemoryGrp for distributed shared memory.
12
Total number of processors = 1
14
Using IntegralV3 by default for molecular integrals evaluation
16
Reading file /home/cljanss/src/SC/lib/atominfo.kv.
17
Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
19
CLSCF::init: total charge = 0
21
Starting from core Hamiltonian guess
23
Using symmetric orthogonalization.
25
Maximum orthogonalization residual = 1.9104
26
Minimum orthogonalization residual = 0.344888
33
matrixkit = <ReplSCMatrixKit>
34
filename = ckpt_0clkssvwn1rpa
35
restart_file = ckpt_0clkssvwn1rpa.ckpt
47
SCF::compute: energy accuracy = 1.0000000e-06
49
integral intermediate storage = 15938 bytes
50
integral cache = 15983614 bytes
51
nuclear repulsion energy = 9.1571164826
54
Total integration points = 4049
55
Integrated electron density error = 0.000227722444
56
iter 1 energy = -74.6558703986 delta = 7.47315e-01
58
Total integration points = 4049
59
Integrated electron density error = 0.000097861087
60
iter 2 energy = -74.8118659721 delta = 4.49264e-01
62
Total integration points = 4049
63
Integrated electron density error = 0.000142203831
64
iter 3 energy = -74.9203533669 delta = 1.91099e-01
66
Total integration points = 11317
67
Integrated electron density error = 0.000020397128
68
iter 4 energy = -74.9258720802 delta = 3.29791e-02
70
Total integration points = 24639
71
Integrated electron density error = -0.000000635624
72
iter 5 energy = -74.9258783411 delta = 1.72784e-03
74
Total integration points = 46071
75
Integrated electron density error = 0.000001552879
76
iter 6 energy = -74.9258738417 delta = 6.05756e-05
78
Total integration points = 46071
79
Integrated electron density error = 0.000001552871
80
iter 7 energy = -74.9258738417 delta = 1.33121e-06
82
HOMO is 1 B2 = -0.073243
83
LUMO is 4 A1 = 0.288991
85
total scf energy = -74.9258738417
86
Value of the MolecularEnergy: -74.9258738417
88
Closed Shell Kohn-Sham (CLKS) Parameters:
90
value_accuracy = 2.238481e-07 (1.000000e-06) (computed)
91
gradient_accuracy = 0.000000e+00 (1.000000e-06)
92
hessian_accuracy = 0.000000e+00 (1.000000e-04)
95
Molecular formula: H2O
99
{ n atoms geometry }={
100
1 O [ 0.0000000000 0.0000000000 0.3693729400]
101
2 H [ 0.7839759000 0.0000000000 -0.1846864700]
102
3 H [ -0.7839759000 -0.0000000000 -0.1846864700]
106
15.99491 1.00783 1.00783
115
density_reset_frequency = 10
116
level_shift = 0.000000
124
Standard Density Functional: SVWN1RPA
127
Object of type SlaterXFunctional
129
Object of type VWN1LCFunctional
131
RadialAngularIntegrator:
132
Pruned fine grid employed
133
The following keywords in "ckpt_0clkssvwn1rpa.in" were ignored:
147
local data: 0.00 0.00
149
start thread: 0.00 0.00
150
stop thread: 0.00 0.00
155
End Time: Sun Jan 9 18:48:39 2005