source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/ckpt_0clscf.out

Candidate_v1.7.1 stable v1.7.1
Last change on this file was 860145, checked in by Frederik Heber <heber@…>, 9 years ago

Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
  • Property mode set to 100644
File size: 5.1 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n65
7 Start Time: Sun Jan 9 18:49:00 2005
8
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
13
14 Using IntegralV3 by default for molecular integrals evaluation
15
16 Reading file /home/cljanss/src/SC/lib/atominfo.kv.
17 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
18 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
19
20 CLSCF::init: total charge = 0
21
22 Starting from core Hamiltonian guess
23
24 Using symmetric orthogonalization.
25 n(basis): 4 0 2 1
26 Maximum orthogonalization residual = 1.9104
27 Minimum orthogonalization residual = 0.344888
28 docc = [ 3 0 1 1 ]
29 nbasis = 7
30
31 CLSCF::init: total charge = 0
32
33 Using symmetric orthogonalization.
34 n(basis): 4 0 2 1
35 Maximum orthogonalization residual = 1.9104
36 Minimum orthogonalization residual = 0.344888
37 Using guess wavefunction as starting vector
38
39 SCF::compute: energy accuracy = 1.0000000e-06
40
41 integral intermediate storage = 15938 bytes
42 integral cache = 15983614 bytes
43 nuclear repulsion energy = 9.1571164826
44
45 565 integrals
46 iter 1 energy = -74.6468200605 delta = 7.47315e-01
47 565 integrals
48 iter 2 energy = -74.9403205737 delta = 2.28186e-01
49 565 integrals
50 iter 3 energy = -74.9595588686 delta = 6.73664e-02
51 565 integrals
52 iter 4 energy = -74.9606496992 delta = 1.99313e-02
53 565 integrals
54 iter 5 energy = -74.9607021278 delta = 4.63824e-03
55 565 integrals
56 iter 6 energy = -74.9607024807 delta = 3.51696e-04
57 565 integrals
58 iter 7 energy = -74.9607024819 delta = 2.28520e-05
59
60 HOMO is 1 B2 = -0.386942
61 LUMO is 4 A1 = 0.592900
62
63 total scf energy = -74.9607024819
64
65 docc = [ 3 0 1 1 ]
66 nbasis = 7
67
68 Molecular formula H2O
69
70 MPQC options:
71 matrixkit = <ReplSCMatrixKit>
72 filename = ckpt_0clscf
73 restart_file = ckpt_0clscf.ckpt
74 restart = no
75 checkpoint = yes
76 savestate = yes
77 do_energy = yes
78 do_gradient = no
79 optimize = no
80 write_pdb = no
81 print_mole = yes
82 print_timings = yes
83
84
85 SCF::compute: energy accuracy = 1.0000000e-06
86
87 integral intermediate storage = 15938 bytes
88 integral cache = 15983614 bytes
89 nuclear repulsion energy = 9.1571164826
90
91 565 integrals
92 iter 1 energy = -74.9607024819 delta = 7.73012e-01
93 565 integrals
94 iter 2 energy = -74.9607024819 delta = 1.42037e-09
95
96 HOMO is 1 B2 = -0.386942
97 LUMO is 4 A1 = 0.592900
98
99 total scf energy = -74.9607024819
100Value of the MolecularEnergy: -74.9607024819
101
102 Function Parameters:
103 value_accuracy = 3.528193e-10 (1.000000e-06) (computed)
104 gradient_accuracy = 0.000000e+00 (1.000000e-06)
105 hessian_accuracy = 0.000000e+00 (1.000000e-04)
106
107 Molecule:
108 Molecular formula: H2O
109 molecule<Molecule>: (
110 symmetry = c2v
111 unit = "angstrom"
112 { n atoms geometry }={
113 1 O [ 0.0000000000 0.0000000000 0.3693729400]
114 2 H [ 0.7839759000 0.0000000000 -0.1846864700]
115 3 H [ -0.7839759000 -0.0000000000 -0.1846864700]
116 }
117 )
118 Atomic Masses:
119 15.99491 1.00783 1.00783
120
121 GaussianBasisSet:
122 nbasis = 7
123 nshell = 4
124 nprim = 12
125 name = "STO-3G"
126 SCF Parameters:
127 maxiter = 40
128 density_reset_frequency = 10
129 level_shift = 0.000000
130
131 CLSCF Parameters:
132 charge = 0
133 ndocc = 5
134 docc = [ 3 0 1 1 ]
135
136 CPU Wall
137mpqc: 0.10 0.14
138 calc: 0.02 0.04
139 vector: 0.02 0.04
140 density: 0.00 0.00
141 evals: 0.00 0.00
142 extrap: 0.00 0.00
143 fock: 0.00 0.00
144 accum: 0.00 0.00
145 ao_gmat: 0.00 0.00
146 start thread: 0.00 0.00
147 stop thread: 0.00 0.00
148 init pmax: 0.00 0.00
149 local data: 0.00 0.00
150 setup: 0.00 0.00
151 sum: 0.00 0.00
152 symm: 0.00 0.00
153 input: 0.08 0.08
154 vector: 0.02 0.02
155 density: 0.00 0.00
156 evals: 0.00 0.00
157 extrap: 0.00 0.00
158 fock: 0.02 0.01
159 accum: 0.00 0.00
160 ao_gmat: 0.00 0.00
161 start thread: 0.00 0.00
162 stop thread: 0.00 0.00
163 init pmax: 0.00 0.00
164 local data: 0.00 0.00
165 setup: 0.00 0.00
166 sum: 0.00 0.00
167 symm: 0.02 0.00
168
169 End Time: Sun Jan 9 18:49:00 2005
170
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