source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/ccafe_h2oscfgradccpvtz.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: 6.1 KB
RevLine 
[0b990d]1my rank: 0, my pid: 32374
2Type: BATCH
3
4
5
6
7
8Loaded Chemistry.Chemistry_MoleculeFactory NOW GLOBAL .
9
10Loaded MPQC.Chemistry_QC_ModelFactory NOW GLOBAL .
11
12Loaded MPQC.SimpleDriver NOW GLOBAL .
13
14
15molfactory of type Chemistry.Chemistry_MoleculeFactory
16successfully instantiated
17
18mpqcfactory of type MPQC.Chemistry_QC_ModelFactory
19successfully instantiated
20
21driver of type MPQC.SimpleDriver
22successfully instantiated
23
24
25driver))))ModelFactory---->ModelFactory((((mpqcfactory
26connection made successfully
27
28mpqcfactory))))MoleculeFactory---->MoleculeFactory((((molfactory
29connection made successfully
30
31
32------------------------------------
33Instance name: mpqcfactory
34Port name: configure
35------------------------------------
36New parameters:
37cc-pVTZ
38------------------------------------
39updated parameter mpqcfactory configure basis
40
41------------------------------------
42Instance name: mpqcfactory
43Port name: configure
44------------------------------------
45New parameters:
46HF
47------------------------------------
48updated parameter mpqcfactory configure theory
49
50------------------------------------
51Instance name: mpqcfactory
52Port name: configure
53------------------------------------
54New parameters:
55/home/jpkenny/src/mpqc-clean/mpqc/src/bin/mpqc/validate/ref//ccafe_h2o.xyz
56------------------------------------
57updated parameter mpqcfactory configure molecule_filename
58
59------------------------------------
60Instance name: driver
61Port name: configure
62------------------------------------
63New parameters:
64true
65------------------------------------
66updated parameter driver configure do_gradient
67
68
69 Using ProcMessageGrp for message passing (number of nodes = 1).
70
71SIMPLE CHEMISTRY COMPONENT DRIVER
72----------------------------------
73SIMPLE DRIVER: getting model factory
74SIMPLE DRIVER: getting model
75 MoleculeFactory: reading /home/jpkenny/src/mpqc-clean/mpqc/src/bin/mpqc/validate/ref//ccafe_h2o.xyz
76 units are bohr
77 model input:
78 molecule<Molecule>: (
79 symmetry = auto
80 unit = bohr
81 {n atoms geometry } = {
82 0 8 [ 0 0 0.123932 ]
83 1 1 [ 0 1.43052 -0.983447 ]
84 2 1 [ 0 -1.43052 -0.983447 ]
85 }
86 )
87 model<CLHF>:(
88 molecule=$:molecule
89 basis<GaussianBasisSet>:(
90 name = "cc-pVTZ"
91 molecule = $..:molecule
92 )
93 )
94
95 Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
96 Molecule: setting point group to c2v
97 Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/basis/cc-pvtz.kv.
98
99 CLSCF::init: total charge = 0
100
101 Starting from core Hamiltonian guess
102
103 Using symmetric orthogonalization.
104 n(basis): 23 7 11 17
105 Maximum orthogonalization residual = 5.11233
106 Minimum orthogonalization residual = 0.00249594
107 docc = [ 3 0 1 1 ]
108 nbasis = 58
109 Molecular formula: H2O
110 molecule<Molecule>: (
111 symmetry = c2v
112 unit = "bohr"
113 { n atoms geometry }={
114 1 O [ 0.0000000000 0.0000000000 0.1239321808]
115 2 H [ -0.0000000000 1.4305200000 -0.9834468192]
116 3 H [ -0.0000000000 -1.4305200000 -0.9834468192]
117 }
118 )
119 Atomic Masses:
120 15.99491 1.00783 1.00783
121
122 CLHF: changing atomic coordinates:
123 Molecular formula: H2O
124 molecule<Molecule>: (
125 symmetry = c2v
126 unit = "bohr"
127 { n atoms geometry }={
128 1 O [ 0.0000000000 0.0000000000 0.1239321808]
129 2 H [ -0.0000000000 1.4305200000 -0.9834468192]
130 3 H [ -0.0000000000 -1.4305200000 -0.9834468192]
131 }
132 )
133 Atomic Masses:
134 15.99491 1.00783 1.00783
135SIMPLE DRIVER: getting molecule
136SIMPLE DRIVER: Evaluating energy
137
138 SCF::compute: energy accuracy = 1.0000000e-06
139
140 nuclear repulsion energy = 9.1939256843
141
142 integral intermediate storage = 750623 bytes
143 integral cache = 31222001 bytes
144 Using symmetric orthogonalization.
145 n(basis): 23 7 11 17
146 Maximum orthogonalization residual = 5.11233
147 Minimum orthogonalization residual = 0.00249594
148 897487 integrals
149 iter 1 energy = -74.1647121057 delta = 4.28554e-02
150 897487 integrals
151 iter 2 energy = -75.9599493303 delta = 2.88858e-02
152 897487 integrals
153 iter 3 energy = -76.0323497303 delta = 1.01976e-02
154 897487 integrals
155 iter 4 energy = -76.0537141856 delta = 3.97264e-03
156 897487 integrals
157 iter 5 energy = -76.0569349333 delta = 1.29257e-03
158 897487 integrals
159 iter 6 energy = -76.0571397011 delta = 5.46655e-04
160 897487 integrals
161 iter 7 energy = -76.0571604172 delta = 1.95442e-04
162 897487 integrals
163 iter 8 energy = -76.0571607458 delta = 1.68734e-05
164 897487 integrals
165 iter 9 energy = -76.0571607633 delta = 5.38983e-06
166
167 HOMO is 1 B1 = -0.504469
168 LUMO is 4 A1 = 0.142259
169
170 total scf energy = -76.0571607633
171SIMPLE DRIVER: Evaluating gradient
172
173 SCF::compute: energy accuracy = 1.0000000e-08
174
175 nuclear repulsion energy = 9.1939256843
176
177 integral intermediate storage = 750623 bytes
178 integral cache = 31222001 bytes
179 897487 integrals
180 iter 1 energy = -76.0571607636 delta = 5.75819e-02
181 897487 integrals
182 iter 2 energy = -76.0571607636 delta = 8.10462e-08
183 897487 integrals
184 iter 3 energy = -76.0571607636 delta = 3.21706e-08
185
186 HOMO is 1 B1 = -0.504468
187 LUMO is 4 A1 = 0.142260
188
189 total scf energy = -76.0571607636
190
191 SCF::compute: gradient accuracy = 1.0000000e-06
192
193 Total Gradient:
194 1 O 0.0000000000 -0.0000000000 0.0241852286
195 2 H -0.0000000000 0.0131994419 -0.0120926143
196 3 H -0.0000000000 -0.0131994419 -0.0120926143
197##specific go command successful
198
199
200driver))))ModelFactory-\ \-ModelFactory((((mpqcfactory
201connection broken successfully
202
203mpqcfactory))))MoleculeFactory-\ \-MoleculeFactory((((molfactory
204connection broken successfully
205
206
207remove molfactory
208
209remove mpqcfactory
210
211remove driver
212
213
214
215bye!
216exit
217
218
219CCACHEM_RESULTS_DIR environment variable not found,
220 don't know where to log results
221
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