source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/orthog_h2ohfs6311ppgssc2vt1can.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: 9.6 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 14:14:32 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/6-311PPgSS.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 = 1.91709
31 Minimum orthogonalization residual = 0.341238
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 = 9.2104861547
44
45 565 integrals
46 iter 1 energy = -74.6502873692 delta = 7.46840e-01
47 565 integrals
48 iter 2 energy = -74.9396377448 delta = 2.26644e-01
49 565 integrals
50 iter 3 energy = -74.9587707069 delta = 6.77230e-02
51 565 integrals
52 iter 4 energy = -74.9598296477 delta = 1.97077e-02
53 565 integrals
54 iter 5 energy = -74.9598805126 delta = 4.60729e-03
55 565 integrals
56 iter 6 energy = -74.9598807963 delta = 3.15131e-04
57 565 integrals
58 iter 7 energy = -74.9598807973 delta = 2.01451e-05
59
60 HOMO is 1 B2 = -0.387218
61 LUMO is 4 A1 = 0.598273
62
63 total scf energy = -74.9598807973
64
65 Projecting the guess density.
66
67 The number of electrons in the guess density = 10
68 Using canonical orthogonalization.
69 n(SO): 17 2 11 6
70 n(orthog SO): 10 2 6 5
71 WARNING: 13 basis functions discarded.
72 Maximum orthogonalization residual = 6.20016
73 Minimum orthogonalization residual = 0.375606
74 The number of electrons in the projected density = 9.90103
75
76 docc = [ 3 0 1 1 ]
77 nbasis = 36
78
79 Molecular formula H2O
80
81 MPQC options:
82 matrixkit = <ReplSCMatrixKit>
83 filename = orthog_h2ohfs6311ppgssc2vt1can
84 restart_file = orthog_h2ohfs6311ppgssc2vt1can.ckpt
85 restart = no
86 checkpoint = no
87 savestate = no
88 do_energy = yes
89 do_gradient = yes
90 optimize = no
91 write_pdb = no
92 print_mole = yes
93 print_timings = yes
94
95 SCF::compute: energy accuracy = 1.0000000e-08
96
97 Initializing ShellExtent
98 nshell = 16
99 ncell = 238144
100 ave nsh/cell = 1.59663
101 max nsh/cell = 16
102 integral intermediate storage = 277872 bytes
103 integral cache = 31711472 bytes
104 nuclear repulsion energy = 9.2104861547
105
106 Total integration points = 4049
107 Integrated electron density error = -0.000254178287
108 iter 1 energy = -74.7053094644 delta = 7.08586e-02
109 Total integration points = 11317
110 Integrated electron density error = -0.000047641364
111 iter 2 energy = -74.9581252015 delta = 2.86644e-02
112 Total integration points = 11317
113 Integrated electron density error = -0.000033976833
114 iter 3 energy = -74.9479627376 delta = 7.50925e-03
115 Total integration points = 11317
116 Integrated electron density error = -0.000039133224
117 iter 4 energy = -74.9700456820 delta = 4.01921e-03
118 Total integration points = 46071
119 Integrated electron density error = 0.000000642853
120 iter 5 energy = -74.9701723165 delta = 2.99011e-04
121 Total integration points = 46071
122 Integrated electron density error = 0.000000640593
123 iter 6 energy = -74.9701827864 delta = 9.04635e-05
124 Total integration points = 46071
125 Integrated electron density error = 0.000000645284
126 iter 7 energy = -74.9701827949 delta = 2.81401e-06
127 Total integration points = 46071
128 Integrated electron density error = 0.000000645293
129 iter 8 energy = -74.9701827952 delta = 3.78645e-07
130 Total integration points = 46071
131 Integrated electron density error = 0.000000645321
132 iter 9 energy = -74.9701827951 delta = 1.66330e-08
133
134 HOMO is 1 B2 = -0.259152
135 LUMO is 4 A1 = 0.028472
136
137 total scf energy = -74.9701827951
138
139 SCF::compute: gradient accuracy = 1.0000000e-06
140
141 Initializing ShellExtent
142 nshell = 16
143 ncell = 238144
144 ave nsh/cell = 1.59663
145 max nsh/cell = 16
146 Total integration points = 46071
147 Integrated electron density error = 0.000000633074
148 Total Gradient:
149 1 O -0.0000000000 0.0000000000 0.1152970874
150 2 H 0.0807868443 0.0000000000 -0.0576485437
151 3 H -0.0807868443 -0.0000000000 -0.0576485437
152
153 Value of the MolecularEnergy: -74.9701827951
154
155
156 Gradient of the MolecularEnergy:
157 1 -0.1072024494
158 2 0.0905967072
159
160 Closed Shell Kohn-Sham (CLKS) Parameters:
161 Function Parameters:
162 value_accuracy = 1.632534e-09 (1.000000e-08) (computed)
163 gradient_accuracy = 1.632534e-07 (1.000000e-06) (computed)
164 hessian_accuracy = 0.000000e+00 (1.000000e-04)
165
166 Molecular Coordinates:
167 IntMolecularCoor Parameters:
168 update_bmat = no
169 scale_bonds = 1.0000000000
170 scale_bends = 1.0000000000
171 scale_tors = 1.0000000000
172 scale_outs = 1.0000000000
173 symmetry_tolerance = 1.000000e-05
174 simple_tolerance = 1.000000e-03
175 coordinate_tolerance = 1.000000e-07
176 have_fixed_values = 0
177 max_update_steps = 100
178 max_update_disp = 0.500000
179 have_fixed_values = 0
180
181 Molecular formula: H2O
182 molecule<Molecule>: (
183 symmetry = c2v
184 unit = "angstrom"
185 { n atoms geometry }={
186 1 O [ 0.0000000000 0.0000000000 0.3700000000]
187 2 H [ 0.7800000000 0.0000000000 -0.1800000000]
188 3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
189 }
190 )
191 Atomic Masses:
192 15.99491 1.00783 1.00783
193
194 Bonds:
195 STRE s1 0.95441 1 2 O-H
196 STRE s2 0.95441 1 3 O-H
197 Bends:
198 BEND b1 109.62251 2 1 3 H-O-H
199
200 SymmMolecularCoor Parameters:
201 change_coordinates = no
202 transform_hessian = yes
203 max_kappa2 = 10.000000
204
205 GaussianBasisSet:
206 nbasis = 36
207 nshell = 16
208 nprim = 27
209 name = "6-311++G**"
210 Natural Population Analysis:
211 n atom charge ne(S) ne(P) ne(D)
212 1 O -0.938207 3.637651 5.294375 0.006181
213 2 H 0.469103 0.520106 0.010791
214 3 H 0.469103 0.520106 0.010791
215
216 SCF Parameters:
217 maxiter = 40
218 density_reset_frequency = 10
219 level_shift = 0.000000
220
221 CLSCF Parameters:
222 charge = 0.0000000000
223 ndocc = 5
224 docc = [ 3 0 1 1 ]
225
226 Functional:
227 Standard Density Functional: HFS
228 Sum of Functionals:
229 +1.0000000000000000
230 Object of type SlaterXFunctional
231 Integrator:
232 RadialAngularIntegrator:
233 Pruned fine grid employed
234 The following keywords in "orthog_h2ohfs6311ppgssc2vt1can.in" were ignored:
235 mpqc:mole:guess_wavefunction:multiplicity
236 mpqc:mole:multiplicity
237
238 CPU Wall
239mpqc: 9.29 10.03
240 NAO: 0.04 0.04
241 calc: 9.06 9.79
242 compute gradient: 3.68 4.08
243 nuc rep: 0.00 0.00
244 one electron gradient: 0.03 0.03
245 overlap gradient: 0.02 0.01
246 two electron gradient: 3.63 4.04
247 grad: 3.63 4.04
248 integrate: 2.39 2.77
249 two-body: 0.26 0.29
250 contribution: 0.14 0.17
251 start thread: 0.14 0.14
252 stop thread: 0.00 0.03
253 setup: 0.12 0.13
254 vector: 5.36 5.71
255 density: 0.01 0.00
256 evals: 0.00 0.01
257 extrap: 0.01 0.02
258 fock: 4.36 4.69
259 accum: 0.00 0.00
260 init pmax: 0.00 0.00
261 integrate: 3.96 4.27
262 local data: 0.01 0.00
263 setup: 0.05 0.04
264 start thread: 0.20 0.20
265 stop thread: 0.00 0.02
266 sum: 0.00 0.00
267 symm: 0.05 0.05
268 input: 0.19 0.20
269 vector: 0.04 0.04
270 density: 0.00 0.00
271 evals: 0.00 0.00
272 extrap: 0.00 0.01
273 fock: 0.04 0.02
274 accum: 0.00 0.00
275 ao_gmat: 0.00 0.01
276 start thread: 0.00 0.00
277 stop thread: 0.00 0.00
278 init pmax: 0.00 0.00
279 local data: 0.00 0.00
280 setup: 0.02 0.01
281 sum: 0.00 0.00
282 symm: 0.02 0.01
283
284 End Time: Sat Apr 6 14:14:42 2002
285
Note: See TracBrowser for help on using the repository browser.