source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/ccaintv3_scfccpvtzc2varrayintv3.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: 7.1 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: jpkenny@kenny-laptop
7 Start Time: Wed Aug 3 10:26:27 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 Initializing CCA framework with args:
15 --path /home/jpkenny/src/mpqc-clean/mpqc.install/lib/cca --load MPQC.IntegralEvaluatorFactory
16
17 Using IntegralV3 by default for molecular integrals evaluation
18
19 Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
20
21 IntCoorGen: generated 3 coordinates.
22 Forming optimization coordinates:
23 SymmMolecularCoor::form_variable_coordinates()
24 expected 3 coordinates
25 found 2 variable coordinates
26 found 0 constant coordinates
27 Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/basis/cc-pvtz.kv.
28
29 CLSCF::init: total charge = 0
30
31 Starting from core Hamiltonian guess
32
33 Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
34 Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
35 Molecule: setting point group to c2v
36 Using symmetric orthogonalization.
37 n(basis): 23 7 17 11
38 Maximum orthogonalization residual = 5.05277
39 Minimum orthogonalization residual = 0.00246738
40 Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
41 Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
42 Molecule: setting point group to c2v
43 Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
44 Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
45 Molecule: setting point group to c2v
46 docc = [ 3 0 1 1 ]
47 nbasis = 58
48
49 Molecular formula H2O
50
51 MPQC options:
52 matrixkit = <ReplSCMatrixKit>
53 filename = run/ccaintv3_scfccpvtzc2varrayintv3
54 restart_file = run/ccaintv3_scfccpvtzc2varrayintv3.ckpt
55 restart = no
56 checkpoint = no
57 savestate = no
58 do_energy = yes
59 do_gradient = no
60 optimize = no
61 write_pdb = no
62 print_mole = yes
63 print_timings = yes
64
65 SCF::compute: energy accuracy = 1.0000000e-06
66
67 nuclear repulsion energy = 9.1571164588
68
69 Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
70 Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
71 Molecule: setting point group to c2v
72 Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
73 Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
74 Molecule: setting point group to c2v
75 Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
76 Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
77 Molecule: setting point group to c2v
78 Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
79 Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
80 Molecule: setting point group to c2v
81 integral intermediate storage = 0 bytes
82 integral cache = 31972624 bytes
83 897487 integrals
84 iter 1 energy = -74.2242940554 delta = 4.29859e-02
85 897487 integrals
86 iter 2 energy = -75.9551104986 delta = 2.89724e-02
87 897487 integrals
88 iter 3 energy = -76.0278492433 delta = 1.05420e-02
89 897487 integrals
90 iter 4 energy = -76.0531071114 delta = 4.15355e-03
91 897487 integrals
92 iter 5 energy = -76.0563081120 delta = 1.34849e-03
93 897487 integrals
94 iter 6 energy = -76.0565029380 delta = 5.58014e-04
95 897487 integrals
96 iter 7 energy = -76.0565237105 delta = 2.11636e-04
97 897487 integrals
98 iter 8 energy = -76.0565240311 delta = 1.66516e-05
99 897487 integrals
100 iter 9 energy = -76.0565240513 delta = 5.41280e-06
101
102 HOMO is 1 B2 = -0.502536
103 LUMO is 4 A1 = 0.142729
104
105 total scf energy = -76.0565240513
106
107 Value of the MolecularEnergy: -76.0565240513
108
109 Function Parameters:
110 value_accuracy = 8.015097e-07 (1.000000e-06) (computed)
111 gradient_accuracy = 0.000000e+00 (1.000000e-06)
112 hessian_accuracy = 0.000000e+00 (1.000000e-04)
113
114 Molecular Coordinates:
115 IntMolecularCoor Parameters:
116 update_bmat = no
117 scale_bonds = 1
118 scale_bends = 1
119 scale_tors = 1
120 scale_outs = 1
121 symmetry_tolerance = 1.000000e-05
122 simple_tolerance = 1.000000e-03
123 coordinate_tolerance = 1.000000e-07
124 have_fixed_values = 0
125 max_update_steps = 100
126 max_update_disp = 0.500000
127 have_fixed_values = 0
128
129 Molecular formula: H2O
130 molecule<Molecule>: (
131 symmetry = c2v
132 unit = "angstrom"
133 { n atoms geometry }={
134 1 O [ 0.0000000000 0.0000000000 0.3693729440]
135 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
136 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
137 }
138 )
139 Atomic Masses:
140 15.99491 1.00783 1.00783
141
142 Bonds:
143 STRE s1 0.96000 1 2 O-H
144 STRE s2 0.96000 1 3 O-H
145 Bends:
146 BEND b1 109.50000 2 1 3 H-O-H
147
148 SymmMolecularCoor Parameters:
149 change_coordinates = no
150 transform_hessian = yes
151 max_kappa2 = 10.000000
152
153 Electronic basis:
154 GaussianBasisSet:
155 nbasis = 58
156 nshell = 21
157 nprim = 34
158 name = "cc-pVTZ"
159 Natural Population Analysis:
160 n atom charge ne(S) ne(P) ne(D) ne(F)
161 1 O -0.927852 3.735952 5.174896 0.016506 0.000497
162 2 H 0.463926 0.533847 0.002161 0.000066
163 3 H 0.463926 0.533847 0.002161 0.000066
164
165 SCF Parameters:
166 maxiter = 40
167 density_reset_frequency = 10
168 level_shift = 0.000000
169
170 CLSCF Parameters:
171 charge = 0
172 ndocc = 5
173 docc = [ 3 0 1 1 ]
174
175 The following keywords in "/home/jpkenny/src/mpqc-clean/mpqc/src/bin/mpqc/validate/ref/ccaintv3_scfccpvtzc2varrayintv3.in" were ignored:
176 mpqc:mole:multiplicity
177
178 CPU Wall
179mpqc: 12.34 12.84
180 NAO: 0.17 0.17
181 calc: 11.31 11.40
182 vector: 11.31 11.40
183 density: 0.02 0.02
184 evals: 0.02 0.02
185 extrap: 0.04 0.04
186 fock: 10.51 10.52
187 accum: 0.00 0.00
188 ao_gmat: 10.20 10.20
189 start thread: 10.20 10.20
190 stop thread: 0.00 0.00
191 init pmax: 0.00 0.00
192 local data: 0.02 0.02
193 setup: 0.12 0.12
194 sum: 0.00 0.00
195 symm: 0.15 0.15
196 input: 0.85 1.26
197
198 End Time: Wed Aug 3 10:26:40 2005
199
Note: See TracBrowser for help on using the repository browser.