source: ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clhf.out@ 398fcd

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Last change on this file since 398fcd was 398fcd, checked in by Frederik Heber <heber@…>, 8 years ago

Converted validate subfolder into autotest suite.

  • so long only for target check0.
  • Property mode set to 100644
File size: 7.2 KB
RevLine 
[398fcd]1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.1.0-alpha-gcc3
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@aros.ca.sandia.gov
7 Start Time: Sat Apr 6 14:02:37 2002
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 2).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 2
13 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
14 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
15 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
16
17 CLSCF::init: total charge = 0
18
19 Starting from core Hamiltonian guess
20
21 Using symmetric orthogonalization.
22 n(SO): 4 0 2 1
23 Maximum orthogonalization residual = 1.91709
24 Minimum orthogonalization residual = 0.341238
25 docc = [ 3 0 1 1 ]
26 nbasis = 7
27
28 CLSCF::init: total charge = 0
29
30 Projecting guess wavefunction into the present basis set
31
32 SCF::compute: energy accuracy = 1.0000000e-06
33
34 integral intermediate storage = 31876 bytes
35 integral cache = 7967676 bytes
36 nuclear repulsion energy = 9.2104861547
37
38 565 integrals
39 iter 1 energy = -74.6502873692 delta = 7.46840e-01
40 565 integrals
41 iter 2 energy = -74.9396377448 delta = 2.26644e-01
42 565 integrals
43 iter 3 energy = -74.9587707069 delta = 6.77230e-02
44 565 integrals
45 iter 4 energy = -74.9598296477 delta = 1.97077e-02
46 565 integrals
47 iter 5 energy = -74.9598805126 delta = 4.60729e-03
48 565 integrals
49 iter 6 energy = -74.9598807963 delta = 3.15131e-04
50 565 integrals
51 iter 7 energy = -74.9598807973 delta = 2.01451e-05
52
53 HOMO is 1 B2 = -0.387218
54 LUMO is 4 A1 = 0.598273
55
56 total scf energy = -74.9598807973
57
58 Projecting the guess density.
59
60 The number of electrons in the guess density = 10
61 Using symmetric orthogonalization.
62 n(SO): 14 2 9 5
63 Maximum orthogonalization residual = 4.47996
64 Minimum orthogonalization residual = 0.0185137
65 The number of electrons in the projected density = 9.99141
66
67 docc = [ 3 0 1 1 ]
68 nbasis = 30
69
70 Molecular formula H2O
71
72 MPQC options:
73 matrixkit = <ReplSCMatrixKit>
74 filename = methods_clhf
75 restart_file = methods_clhf.ckpt
76 restart = yes
77 checkpoint = no
78 savestate = no
79 do_energy = yes
80 do_gradient = yes
81 optimize = no
82 write_pdb = no
83 print_mole = yes
84 print_timings = yes
85
86 SCF::compute: energy accuracy = 1.0000000e-08
87
88 integral intermediate storage = 260598 bytes
89 integral cache = 15731962 bytes
90 nuclear repulsion energy = 9.2104861547
91
92 76145 integrals
93 iter 1 energy = -75.7276575587 delta = 9.87174e-02
94 76172 integrals
95 iter 2 energy = -76.0318682623 delta = 3.60528e-02
96 76171 integrals
97 iter 3 energy = -76.0441318909 delta = 6.50469e-03
98 76172 integrals
99 iter 4 energy = -76.0456955236 delta = 2.48502e-03
100 76171 integrals
101 iter 5 energy = -76.0460183748 delta = 9.27005e-04
102 76171 integrals
103 iter 6 energy = -76.0460720019 delta = 5.84309e-04
104 76172 integrals
105 iter 7 energy = -76.0460723562 delta = 3.85365e-05
106 76172 integrals
107 iter 8 energy = -76.0460723962 delta = 1.26316e-05
108 76171 integrals
109 iter 9 energy = -76.0460723998 delta = 3.94928e-06
110 76172 integrals
111 iter 10 energy = -76.0460723999 delta = 9.46720e-07
112 76171 integrals
113 iter 11 energy = -76.0460723999 delta = 1.55578e-07
114 76172 integrals
115 iter 12 energy = -76.0460723999 delta = 3.08652e-08
116
117 HOMO is 1 B2 = -0.497991
118 LUMO is 4 A1 = 0.151783
119
120 total scf energy = -76.0460723999
121
122 SCF::compute: gradient accuracy = 1.0000000e-06
123
124 Total Gradient:
125 1 O -0.0000000000 0.0000000000 0.0075629124
126 2 H 0.0183224837 -0.0000000000 -0.0037814562
127 3 H -0.0183224837 -0.0000000000 -0.0037814562
128
129 Value of the MolecularEnergy: -76.0460723999
130
131
132 Gradient of the MolecularEnergy:
133 1 -0.0000000000
134 2 0.0000000000
135 3 0.0075629124
136 4 0.0183224837
137 5 -0.0000000000
138 6 -0.0037814562
139 7 -0.0183224837
140 8 -0.0000000000
141 9 -0.0037814562
142
143 Function Parameters:
144 value_accuracy = 9.036492e-09 (1.000000e-08) (computed)
145 gradient_accuracy = 9.036492e-07 (1.000000e-06) (computed)
146 hessian_accuracy = 0.000000e+00 (1.000000e-04)
147
148 Molecule:
149 Molecular formula: H2O
150 molecule<Molecule>: (
151 symmetry = c2v
152 unit = "angstrom"
153 { n atoms geometry }={
154 1 O [ 0.0000000000 0.0000000000 0.3700000000]
155 2 H [ 0.7800000000 0.0000000000 -0.1800000000]
156 3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
157 }
158 )
159 Atomic Masses:
160 15.99491 1.00783 1.00783
161
162 GaussianBasisSet:
163 nbasis = 30
164 nshell = 13
165 nprim = 24
166 name = "6-311G**"
167 SCF Parameters:
168 maxiter = 40
169 density_reset_frequency = 10
170 level_shift = 0.000000
171
172 CLSCF Parameters:
173 charge = 0.0000000000
174 ndocc = 5
175 docc = [ 3 0 1 1 ]
176
177 CPU Wall
178mpqc: 0.71 0.77
179 calc: 0.50 0.55
180 compute gradient: 0.23 0.24
181 nuc rep: 0.00 0.00
182 one electron gradient: 0.02 0.02
183 overlap gradient: 0.01 0.01
184 two electron gradient: 0.19 0.20
185 contribution: 0.08 0.10
186 start thread: 0.08 0.08
187 stop thread: 0.00 0.02
188 setup: 0.11 0.10
189 vector: 0.27 0.31
190 density: 0.01 0.00
191 evals: 0.01 0.01
192 extrap: 0.01 0.02
193 fock: 0.21 0.26
194 accum: 0.00 0.00
195 ao_gmat: 0.10 0.14
196 start thread: 0.10 0.13
197 stop thread: 0.00 0.02
198 init pmax: 0.00 0.00
199 local data: 0.00 0.00
200 setup: 0.05 0.05
201 sum: 0.00 0.00
202 symm: 0.05 0.06
203 input: 0.21 0.22
204 vector: 0.04 0.04
205 density: 0.00 0.00
206 evals: 0.00 0.00
207 extrap: 0.00 0.01
208 fock: 0.03 0.02
209 accum: 0.00 0.00
210 ao_gmat: 0.01 0.01
211 start thread: 0.01 0.00
212 stop thread: 0.00 0.00
213 init pmax: 0.00 0.00
214 local data: 0.00 0.00
215 setup: 0.00 0.01
216 sum: 0.00 0.00
217 symm: 0.02 0.01
218
219 End Time: Sat Apr 6 14:02:38 2002
220
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