source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/hsosscf_h2ohsoshfksto3gc2v.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: 7.4 KB
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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 13:56:28 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
15 IntCoorGen: generated 3 coordinates.
16 Forming optimization coordinates:
17 SymmMolecularCoor::form_variable_coordinates()
18 expected 3 coordinates
19 found 2 variable coordinates
20 found 0 constant coordinates
21 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
23
24 HSOSSCF::init: total charge = 0
25
26 Starting from core Hamiltonian guess
27
28 Using symmetric orthogonalization.
29 n(SO): 4 0 2 1
30 Maximum orthogonalization residual = 1.9104
31 Minimum orthogonalization residual = 0.344888
32 docc = [ 3 0 1 1 ]
33 socc = [ 0 0 0 0 ]
34
35 HSOSSCF::init: total charge = 0
36
37 Using symmetric orthogonalization.
38 n(SO): 4 0 2 1
39 Maximum orthogonalization residual = 1.9104
40 Minimum orthogonalization residual = 0.344888
41 Using guess wavefunction as starting vector
42
43 SCF::compute: energy accuracy = 1.0000000e-06
44
45 nuclear repulsion energy = 9.1571164588
46
47 iter 1 energy = -74.6468200575 delta = 7.47315e-01
48 iter 2 energy = -74.9176265779 delta = 1.87087e-01
49 iter 3 energy = -74.9557846376 delta = 8.27062e-02
50 iter 4 energy = -74.9602947172 delta = 3.46353e-02
51 iter 5 energy = -74.9606660586 delta = 1.05354e-02
52 iter 6 energy = -74.9607011362 delta = 3.50014e-03
53 iter 7 energy = -74.9607024386 delta = 6.78915e-04
54 iter 8 energy = -74.9607024810 delta = 1.19965e-04
55 iter 9 energy = -74.9607024826 delta = 2.31818e-05
56 iter 10 energy = -74.9607024827 delta = 4.51906e-06
57
58 HOMO is 1 B2 = -0.386942
59 LUMO is 4 A1 = 0.592900
60
61 total scf energy = -74.9607024827
62
63 docc = [ 3 0 1 1 ]
64 socc = [ 0 0 0 0 ]
65
66 Molecular formula H2O
67
68 MPQC options:
69 matrixkit = <ReplSCMatrixKit>
70 filename = hsosscf_h2ohsoshfksto3gc2v
71 restart_file = hsosscf_h2ohsoshfksto3gc2v.ckpt
72 restart = no
73 checkpoint = no
74 savestate = no
75 do_energy = yes
76 do_gradient = yes
77 optimize = no
78 write_pdb = no
79 print_mole = yes
80 print_timings = yes
81
82 SCF::compute: energy accuracy = 1.0000000e-08
83
84 Initializing ShellExtent
85 nshell = 4
86 ncell = 26912
87 ave nsh/cell = 1.20363
88 max nsh/cell = 4
89 nuclear repulsion energy = 9.1571164588
90
91 Total integration points = 4049
92 Integrated electron density error = 0.000133309385
93 iter 1 energy = -74.9607024827 delta = 7.73012e-01
94 Total integration points = 46071
95 Integrated electron density error = 0.000001551687
96 iter 2 energy = -74.9607024827 delta = 1.07402e-07
97 Total integration points = 46071
98 Integrated electron density error = 0.000001551687
99 iter 3 energy = -74.9607024827 delta = 6.52020e-08
100 Total integration points = 46071
101 Integrated electron density error = 0.000001551687
102 iter 4 energy = -74.9607024827 delta = 3.45992e-08
103
104 HOMO is 1 B2 = -0.386942
105 LUMO is 4 A1 = 0.592900
106
107 total scf energy = -74.9607024827
108
109 SCF::compute: gradient accuracy = 1.0000000e-06
110
111 Initializing ShellExtent
112 nshell = 4
113 ncell = 26912
114 ave nsh/cell = 1.20363
115 max nsh/cell = 4
116 Total integration points = 46071
117 Integrated electron density error = 0.000001551847
118 Total Gradient:
119 1 O 0.0000000000 0.0000000000 -0.0729842477
120 2 H -0.0120904562 -0.0000000000 0.0364921239
121 3 H 0.0120904562 -0.0000000000 0.0364921239
122
123 Value of the MolecularEnergy: -74.9607024827
124
125
126 Gradient of the MolecularEnergy:
127 1 0.0601402085
128 2 0.0033737908
129
130 Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
131 Function Parameters:
132 value_accuracy = 6.997386e-09 (1.000000e-08) (computed)
133 gradient_accuracy = 6.997386e-07 (1.000000e-06) (computed)
134 hessian_accuracy = 0.000000e+00 (1.000000e-04)
135
136 Molecular Coordinates:
137 IntMolecularCoor Parameters:
138 update_bmat = no
139 scale_bonds = 1.0000000000
140 scale_bends = 1.0000000000
141 scale_tors = 1.0000000000
142 scale_outs = 1.0000000000
143 symmetry_tolerance = 1.000000e-05
144 simple_tolerance = 1.000000e-03
145 coordinate_tolerance = 1.000000e-07
146 have_fixed_values = 0
147 max_update_steps = 100
148 max_update_disp = 0.500000
149 have_fixed_values = 0
150
151 Molecular formula: H2O
152 molecule<Molecule>: (
153 symmetry = c2v
154 unit = "angstrom"
155 { n atoms geometry }={
156 1 O [ 0.0000000000 0.0000000000 0.3693729440]
157 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
158 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
159 }
160 )
161 Atomic Masses:
162 15.99491 1.00783 1.00783
163
164 Bonds:
165 STRE s1 0.96000 1 2 O-H
166 STRE s2 0.96000 1 3 O-H
167 Bends:
168 BEND b1 109.50000 2 1 3 H-O-H
169
170 SymmMolecularCoor Parameters:
171 change_coordinates = no
172 transform_hessian = yes
173 max_kappa2 = 10.000000
174
175 GaussianBasisSet:
176 nbasis = 7
177 nshell = 4
178 nprim = 12
179 name = "STO-3G"
180 Natural Population Analysis:
181 n atom charge ne(S) ne(P)
182 1 O -0.404502 3.732558 4.671944
183 2 H 0.202251 0.797749
184 3 H 0.202251 0.797749
185
186 SCF Parameters:
187 maxiter = 100
188 density_reset_frequency = 10
189 level_shift = 0.250000
190
191 HSOSSCF Parameters:
192 charge = 0.0000000000
193 ndocc = 5
194 nsocc = 0
195 docc = [ 3 0 1 1 ]
196 socc = [ 0 0 0 0 ]
197
198 Functional:
199 Standard Density Functional: HFK
200 Sum of Functionals:
201 Integrator:
202 RadialAngularIntegrator:
203 Pruned fine grid employed
204 CPU Wall
205mpqc: 1.79 1.97
206 NAO: 0.01 0.01
207 calc: 1.55 1.73
208 compute gradient: 0.74 0.86
209 nuc rep: 0.00 0.00
210 one electron gradient: 0.01 0.01
211 overlap gradient: 0.00 0.00
212 two electron gradient: 0.73 0.85
213 grad: 0.73 0.85
214 integrate: 0.58 0.69
215 two-body: 0.02 0.03
216 vector: 0.81 0.87
217 density: 0.00 0.00
218 evals: 0.00 0.00
219 extrap: 0.00 0.01
220 fock: 0.67 0.72
221 integrate: 0.60 0.67
222 start thread: 0.00 0.00
223 stop thread: 0.00 0.00
224 input: 0.23 0.23
225 vector: 0.09 0.09
226 density: 0.00 0.00
227 evals: 0.02 0.01
228 extrap: 0.02 0.01
229 fock: 0.05 0.06
230 start thread: 0.00 0.00
231 stop thread: 0.01 0.00
232
233 End Time: Sat Apr 6 13:56:30 2002
234
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