source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/ccacints_scfccpvdzc2varraycints.out

Candidate_v1.6.1
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
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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: Tue Aug 9 08:18:03 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-pvdz.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): 11 2 7 4
38 Maximum orthogonalization residual = 3.66509
39 Minimum orthogonalization residual = 0.0352018
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 = 24
48
49 Molecular formula H2O
50
51 MPQC options:
52 matrixkit = <ReplSCMatrixKit>
53 filename = run/ccacints_scfccpvdzc2varraycints
54 restart_file = run/ccacints_scfccpvdzc2varraycints.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 = 31995200 bytes
83 31972 integrals
84 iter 1 energy = -74.7507108079 delta = 1.47156e-01
85 31972 integrals
86 iter 2 energy = -75.9752762810 delta = 6.29548e-02
87 31972 integrals
88 iter 3 energy = -76.0157255870 delta = 1.87598e-02
89 31972 integrals
90 iter 4 energy = -76.0251112236 delta = 7.46954e-03
91 31972 integrals
92 iter 5 energy = -76.0258526909 delta = 2.37050e-03
93 31972 integrals
94 iter 6 energy = -76.0258864380 delta = 5.94743e-04
95 31972 integrals
96 iter 7 energy = -76.0258881668 delta = 1.40949e-04
97 31972 integrals
98 iter 8 energy = -76.0258882358 delta = 2.74312e-05
99 31972 integrals
100 iter 9 energy = -76.0258882401 delta = 6.83550e-06
101 31972 integrals
102 iter 10 energy = -76.0258882403 delta = 1.50522e-06
103
104 HOMO is 1 B2 = -0.491067
105 LUMO is 4 A1 = 0.185922
106
107 total scf energy = -76.0258882403
108
109 Value of the MolecularEnergy: -76.0258882403
110
111 Function Parameters:
112 value_accuracy = 2.174657e-07 (1.000000e-06) (computed)
113 gradient_accuracy = 0.000000e+00 (1.000000e-06)
114 hessian_accuracy = 0.000000e+00 (1.000000e-04)
115
116 Molecular Coordinates:
117 IntMolecularCoor Parameters:
118 update_bmat = no
119 scale_bonds = 1
120 scale_bends = 1
121 scale_tors = 1
122 scale_outs = 1
123 symmetry_tolerance = 1.000000e-05
124 simple_tolerance = 1.000000e-03
125 coordinate_tolerance = 1.000000e-07
126 have_fixed_values = 0
127 max_update_steps = 100
128 max_update_disp = 0.500000
129 have_fixed_values = 0
130
131 Molecular formula: H2O
132 molecule<Molecule>: (
133 symmetry = c2v
134 unit = "angstrom"
135 { n atoms geometry }={
136 1 O [ 0.0000000000 0.0000000000 0.3693729440]
137 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
138 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
139 }
140 )
141 Atomic Masses:
142 15.99491 1.00783 1.00783
143
144 Bonds:
145 STRE s1 0.96000 1 2 O-H
146 STRE s2 0.96000 1 3 O-H
147 Bends:
148 BEND b1 109.50000 2 1 3 H-O-H
149
150 SymmMolecularCoor Parameters:
151 change_coordinates = no
152 transform_hessian = yes
153 max_kappa2 = 10.000000
154
155 Electronic basis:
156 GaussianBasisSet:
157 nbasis = 24
158 nshell = 11
159 nprim = 24
160 name = "cc-pVDZ"
161 Natural Population Analysis:
162 n atom charge ne(S) ne(P) ne(D)
163 1 O -0.925308 3.750181 5.167448 0.007678
164 2 H 0.462654 0.532533 0.004813
165 3 H 0.462654 0.532533 0.004813
166
167 SCF Parameters:
168 maxiter = 40
169 density_reset_frequency = 10
170 level_shift = 0.000000
171
172 CLSCF Parameters:
173 charge = 0
174 ndocc = 5
175 docc = [ 3 0 1 1 ]
176
177 The following keywords in "/home/jpkenny/src/mpqc-clean/mpqc/src/bin/mpqc/validate/ref/ccacints_scfccpvdzc2varraycints.in" were ignored:
178 mpqc:mole:multiplicity
179
180 CPU Wall
181mpqc: 3.71 4.26
182 NAO: 0.04 0.04
183 calc: 2.95 3.14
184 vector: 2.95 3.14
185 density: 0.00 0.00
186 evals: 0.01 0.01
187 extrap: 0.02 0.02
188 fock: 2.29 2.37
189 accum: 0.00 0.00
190 ao_gmat: 2.15 2.25
191 start thread: 2.15 2.25
192 stop thread: 0.00 0.00
193 init pmax: 0.00 0.00
194 local data: 0.01 0.01
195 setup: 0.06 0.05
196 sum: 0.00 0.00
197 symm: 0.07 0.06
198 input: 0.72 1.08
199
200 End Time: Tue Aug 9 08:18:07 2005
201
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