source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/clscf_h2ohf6311gssc2v.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: 8.4 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: Sat Apr 6 13:12:59 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/6-311gSS.kv.
22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
23
24 CLSCF::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 nbasis = 7
34
35 CLSCF::init: total charge = 0
36
37 Projecting guess wavefunction into the present basis set
38
39 SCF::compute: energy accuracy = 1.0000000e-06
40
41 integral intermediate storage = 31876 bytes
42 integral cache = 31967676 bytes
43 nuclear repulsion energy = 9.1571164588
44
45 565 integrals
46 iter 1 energy = -74.6468200575 delta = 7.47315e-01
47 565 integrals
48 iter 2 energy = -74.9403205745 delta = 2.28186e-01
49 565 integrals
50 iter 3 energy = -74.9595588694 delta = 6.73664e-02
51 565 integrals
52 iter 4 energy = -74.9606496999 delta = 1.99313e-02
53 565 integrals
54 iter 5 energy = -74.9607021286 delta = 4.63824e-03
55 565 integrals
56 iter 6 energy = -74.9607024815 delta = 3.51696e-04
57 565 integrals
58 iter 7 energy = -74.9607024827 delta = 2.28520e-05
59
60 HOMO is 1 B2 = -0.386942
61 LUMO is 4 A1 = 0.592900
62
63 total scf energy = -74.9607024827
64
65 Projecting the guess density.
66
67 The number of electrons in the guess density = 10
68 Using symmetric orthogonalization.
69 n(SO): 14 2 9 5
70 Maximum orthogonalization residual = 4.46641
71 Minimum orthogonalization residual = 0.0188915
72 The number of electrons in the projected density = 9.99139
73
74 docc = [ 3 0 1 1 ]
75 nbasis = 30
76
77 Molecular formula H2O
78
79 MPQC options:
80 matrixkit = <ReplSCMatrixKit>
81 filename = clscf_h2ohf6311gssc2v
82 restart_file = clscf_h2ohf6311gssc2v.ckpt
83 restart = no
84 checkpoint = no
85 savestate = no
86 do_energy = yes
87 do_gradient = yes
88 optimize = no
89 write_pdb = no
90 print_mole = yes
91 print_timings = yes
92
93 SCF::compute: energy accuracy = 1.0000000e-08
94
95 integral intermediate storage = 260598 bytes
96 integral cache = 31731962 bytes
97 nuclear repulsion energy = 9.1571164588
98
99 76100 integrals
100 iter 1 energy = -75.7283928106 delta = 9.87876e-02
101 76172 integrals
102 iter 2 energy = -76.0314750633 delta = 3.60088e-02
103 76171 integrals
104 iter 3 energy = -76.0437203774 delta = 6.51247e-03
105 76172 integrals
106 iter 4 energy = -76.0452919297 delta = 2.49144e-03
107 76171 integrals
108 iter 5 energy = -76.0456219495 delta = 9.39494e-04
109 76171 integrals
110 iter 6 energy = -76.0456765838 delta = 5.90423e-04
111 76172 integrals
112 iter 7 energy = -76.0456769438 delta = 3.85388e-05
113 76172 integrals
114 iter 8 energy = -76.0456769852 delta = 1.27747e-05
115 76171 integrals
116 iter 9 energy = -76.0456769889 delta = 4.03046e-06
117 76172 integrals
118 iter 10 energy = -76.0456769891 delta = 9.71542e-07
119 76171 integrals
120 iter 11 energy = -76.0456769891 delta = 1.56234e-07
121 76172 integrals
122 iter 12 energy = -76.0456769891 delta = 3.13551e-08
123
124 HOMO is 1 B2 = -0.497601
125 LUMO is 4 A1 = 0.150997
126
127 total scf energy = -76.0456769891
128
129 SCF::compute: gradient accuracy = 1.0000000e-06
130
131 Total Gradient:
132 1 O -0.0000000000 0.0000000000 0.0142374632
133 2 H 0.0231236022 -0.0000000000 -0.0071187316
134 3 H -0.0231236022 -0.0000000000 -0.0071187316
135
136 Value of the MolecularEnergy: -76.0456769891
137
138
139 Gradient of the MolecularEnergy:
140 1 -0.0160090369
141 2 0.0314279297
142
143 Function Parameters:
144 value_accuracy = 9.362221e-09 (1.000000e-08) (computed)
145 gradient_accuracy = 9.362221e-07 (1.000000e-06) (computed)
146 hessian_accuracy = 0.000000e+00 (1.000000e-04)
147
148 Molecular Coordinates:
149 IntMolecularCoor Parameters:
150 update_bmat = no
151 scale_bonds = 1.0000000000
152 scale_bends = 1.0000000000
153 scale_tors = 1.0000000000
154 scale_outs = 1.0000000000
155 symmetry_tolerance = 1.000000e-05
156 simple_tolerance = 1.000000e-03
157 coordinate_tolerance = 1.000000e-07
158 have_fixed_values = 0
159 max_update_steps = 100
160 max_update_disp = 0.500000
161 have_fixed_values = 0
162
163 Molecular formula: H2O
164 molecule<Molecule>: (
165 symmetry = c2v
166 unit = "angstrom"
167 { n atoms geometry }={
168 1 O [ 0.0000000000 0.0000000000 0.3693729440]
169 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
170 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
171 }
172 )
173 Atomic Masses:
174 15.99491 1.00783 1.00783
175
176 Bonds:
177 STRE s1 0.96000 1 2 O-H
178 STRE s2 0.96000 1 3 O-H
179 Bends:
180 BEND b1 109.50000 2 1 3 H-O-H
181
182 SymmMolecularCoor Parameters:
183 change_coordinates = no
184 transform_hessian = yes
185 max_kappa2 = 10.000000
186
187 GaussianBasisSet:
188 nbasis = 30
189 nshell = 13
190 nprim = 24
191 name = "6-311G**"
192 Natural Population Analysis:
193 n atom charge ne(S) ne(P) ne(D)
194 1 O -0.905149 3.736351 5.161302 0.007496
195 2 H 0.452574 0.544600 0.002825
196 3 H 0.452574 0.544600 0.002825
197
198 SCF Parameters:
199 maxiter = 40
200 density_reset_frequency = 10
201 level_shift = 0.000000
202
203 CLSCF Parameters:
204 charge = 0.0000000000
205 ndocc = 5
206 docc = [ 3 0 1 1 ]
207
208 The following keywords in "clscf_h2ohf6311gssc2v.in" were ignored:
209 mpqc:mole:guess_wavefunction:multiplicity
210 mpqc:mole:multiplicity
211
212 CPU Wall
213mpqc: 0.74 0.81
214 NAO: 0.03 0.03
215 calc: 0.51 0.55
216 compute gradient: 0.22 0.24
217 nuc rep: 0.00 0.00
218 one electron gradient: 0.02 0.02
219 overlap gradient: 0.01 0.01
220 two electron gradient: 0.19 0.21
221 contribution: 0.08 0.10
222 start thread: 0.08 0.08
223 stop thread: 0.00 0.02
224 setup: 0.11 0.10
225 vector: 0.29 0.31
226 density: 0.01 0.00
227 evals: 0.01 0.01
228 extrap: 0.02 0.02
229 fock: 0.23 0.25
230 accum: 0.00 0.00
231 ao_gmat: 0.13 0.14
232 start thread: 0.12 0.13
233 stop thread: 0.00 0.02
234 init pmax: 0.00 0.00
235 local data: 0.00 0.00
236 setup: 0.05 0.05
237 sum: 0.00 0.00
238 symm: 0.05 0.06
239 input: 0.20 0.22
240 vector: 0.03 0.05
241 density: 0.00 0.00
242 evals: 0.00 0.00
243 extrap: 0.00 0.01
244 fock: 0.02 0.03
245 accum: 0.00 0.00
246 ao_gmat: 0.01 0.01
247 start thread: 0.00 0.00
248 stop thread: 0.00 0.00
249 init pmax: 0.00 0.00
250 local data: 0.00 0.00
251 setup: 0.01 0.01
252 sum: 0.00 0.00
253 symm: 0.00 0.01
254
255 End Time: Sat Apr 6 13:13:00 2002
256
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