source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/symm3_h2o_c2v_scfsto3gauto.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: 7.3 KB
Line 
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: Sun Apr 7 06:10:19 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 Molecule: setting point group to c2v
15
16 IntCoorGen: generated 3 coordinates.
17 Forming optimization coordinates:
18 SymmMolecularCoor::form_variable_coordinates()
19 expected 3 coordinates
20 found 2 variable coordinates
21 found 0 constant coordinates
22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
23 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
24
25 CLSCF::init: total charge = 0
26
27 Starting from core Hamiltonian guess
28
29 Using symmetric orthogonalization.
30 n(SO): 4 0 2 1
31 Maximum orthogonalization residual = 1.9104
32 Minimum orthogonalization residual = 0.344888
33 docc = [ 3 0 1 1 ]
34 nbasis = 7
35
36 CLSCF::init: total charge = 0
37
38 Using symmetric orthogonalization.
39 n(SO): 4 0 2 1
40 Maximum orthogonalization residual = 1.9104
41 Minimum orthogonalization residual = 0.344888
42 Using guess wavefunction as starting vector
43
44 SCF::compute: energy accuracy = 1.0000000e-06
45
46 integral intermediate storage = 31876 bytes
47 integral cache = 31967676 bytes
48 nuclear repulsion energy = 9.1571164826
49
50 565 integrals
51 iter 1 energy = -74.6468200605 delta = 7.47315e-01
52 565 integrals
53 iter 2 energy = -74.9403205737 delta = 2.28186e-01
54 565 integrals
55 iter 3 energy = -74.9595588686 delta = 6.73664e-02
56 565 integrals
57 iter 4 energy = -74.9606496992 delta = 1.99313e-02
58 565 integrals
59 iter 5 energy = -74.9607021278 delta = 4.63824e-03
60 565 integrals
61 iter 6 energy = -74.9607024807 delta = 3.51696e-04
62 565 integrals
63 iter 7 energy = -74.9607024819 delta = 2.28520e-05
64
65 HOMO is 1 B2 = -0.386942
66 LUMO is 4 A1 = 0.592900
67
68 total scf energy = -74.9607024819
69
70 docc = [ 3 0 1 1 ]
71 nbasis = 7
72
73 Molecular formula H2O
74
75 MPQC options:
76 matrixkit = <ReplSCMatrixKit>
77 filename = symm3_h2o_c2v_scfsto3gauto
78 restart_file = symm3_h2o_c2v_scfsto3gauto.ckpt
79 restart = no
80 checkpoint = no
81 savestate = no
82 do_energy = yes
83 do_gradient = yes
84 optimize = no
85 write_pdb = no
86 print_mole = yes
87 print_timings = yes
88
89 SCF::compute: energy accuracy = 1.0000000e-08
90
91 integral intermediate storage = 31876 bytes
92 integral cache = 31967676 bytes
93 nuclear repulsion energy = 9.1571164826
94
95 565 integrals
96 iter 1 energy = -74.9607024819 delta = 7.73012e-01
97 565 integrals
98 iter 2 energy = -74.9607024819 delta = 1.42037e-09
99
100 HOMO is 1 B2 = -0.386942
101 LUMO is 4 A1 = 0.592900
102
103 total scf energy = -74.9607024819
104
105 SCF::compute: gradient accuracy = 1.0000000e-06
106
107 Total Gradient:
108 1 O -0.0000000000 0.0000000000 -0.0729842550
109 2 H -0.0120904584 -0.0000000000 0.0364921275
110 3 H 0.0120904584 -0.0000000000 0.0364921275
111
112 Value of the MolecularEnergy: -74.9607024819
113
114
115 Gradient of the MolecularEnergy:
116 1 0.0601402147
117 2 0.0033737894
118
119 Function Parameters:
120 value_accuracy = 3.528157e-10 (1.000000e-08) (computed)
121 gradient_accuracy = 3.528157e-08 (1.000000e-06) (computed)
122 hessian_accuracy = 0.000000e+00 (1.000000e-04)
123
124 Molecular Coordinates:
125 IntMolecularCoor Parameters:
126 update_bmat = no
127 scale_bonds = 1.0000000000
128 scale_bends = 1.0000000000
129 scale_tors = 1.0000000000
130 scale_outs = 1.0000000000
131 symmetry_tolerance = 1.000000e-05
132 simple_tolerance = 1.000000e-03
133 coordinate_tolerance = 1.000000e-07
134 have_fixed_values = 0
135 max_update_steps = 100
136 max_update_disp = 0.500000
137 have_fixed_values = 0
138
139 Molecular formula: H2O
140 molecule<Molecule>: (
141 symmetry = c2v
142 unit = "angstrom"
143 { n atoms geometry }={
144 1 O [ 0.0000000000 0.0000000000 0.0620074889]
145 2 H [ 0.7839759000 0.0000000000 -0.4920519211]
146 3 H [ -0.7839759000 -0.0000000000 -0.4920519211]
147 }
148 )
149 Atomic Masses:
150 15.99491 1.00783 1.00783
151
152 Bonds:
153 STRE s1 0.96000 1 2 O-H
154 STRE s2 0.96000 1 3 O-H
155 Bends:
156 BEND b1 109.50000 2 1 3 H-O-H
157
158 SymmMolecularCoor Parameters:
159 change_coordinates = no
160 transform_hessian = yes
161 max_kappa2 = 10.000000
162
163 GaussianBasisSet:
164 nbasis = 7
165 nshell = 4
166 nprim = 12
167 name = "STO-3G"
168 Natural Population Analysis:
169 n atom charge ne(S) ne(P)
170 1 O -0.404502 3.732558 4.671944
171 2 H 0.202251 0.797749
172 3 H 0.202251 0.797749
173
174 SCF Parameters:
175 maxiter = 40
176 density_reset_frequency = 10
177 level_shift = 0.000000
178
179 CLSCF Parameters:
180 charge = 0.0000000000
181 ndocc = 5
182 docc = [ 3 0 1 1 ]
183
184 The following keywords in "symm3_h2o_c2v_scfsto3gauto.in" were ignored:
185 mpqc:mole:guess_wavefunction:multiplicity
186 mpqc:mole:multiplicity
187
188 CPU Wall
189mpqc: 0.26 0.26
190 NAO: 0.01 0.01
191 calc: 0.06 0.06
192 compute gradient: 0.04 0.04
193 nuc rep: 0.00 0.00
194 one electron gradient: 0.01 0.01
195 overlap gradient: 0.00 0.00
196 two electron gradient: 0.03 0.03
197 contribution: 0.01 0.01
198 start thread: 0.01 0.00
199 stop thread: 0.00 0.00
200 setup: 0.02 0.02
201 vector: 0.02 0.02
202 density: 0.00 0.00
203 evals: 0.00 0.00
204 extrap: 0.00 0.00
205 fock: 0.01 0.01
206 accum: 0.00 0.00
207 ao_gmat: 0.00 0.00
208 start thread: 0.00 0.00
209 stop thread: 0.00 0.00
210 init pmax: 0.00 0.00
211 local data: 0.00 0.00
212 setup: 0.00 0.00
213 sum: 0.00 0.00
214 symm: 0.01 0.00
215 input: 0.19 0.19
216 vector: 0.05 0.05
217 density: 0.00 0.00
218 evals: 0.00 0.00
219 extrap: 0.00 0.01
220 fock: 0.03 0.03
221 accum: 0.00 0.00
222 ao_gmat: 0.00 0.01
223 start thread: 0.00 0.00
224 stop thread: 0.00 0.00
225 init pmax: 0.00 0.00
226 local data: 0.00 0.00
227 setup: 0.02 0.01
228 sum: 0.00 0.00
229 symm: 0.01 0.01
230
231 End Time: Sun Apr 7 06:10:20 2002
232
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