source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/hsosscf_h2ohsosb3lyp6311gssc2v.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: 9.7 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 13:47:01 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 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 Projecting guess wavefunction into the present basis set
38
39 SCF::compute: energy accuracy = 1.0000000e-06
40
41 nuclear repulsion energy = 9.1571164588
42
43 iter 1 energy = -74.6468200575 delta = 7.47315e-01
44 iter 2 energy = -74.9176265779 delta = 1.87087e-01
45 iter 3 energy = -74.9557846376 delta = 8.27062e-02
46 iter 4 energy = -74.9602947172 delta = 3.46353e-02
47 iter 5 energy = -74.9606660586 delta = 1.05354e-02
48 iter 6 energy = -74.9607011362 delta = 3.50014e-03
49 iter 7 energy = -74.9607024386 delta = 6.78915e-04
50 iter 8 energy = -74.9607024810 delta = 1.19965e-04
51 iter 9 energy = -74.9607024826 delta = 2.31818e-05
52 iter 10 energy = -74.9607024827 delta = 4.51906e-06
53
54 HOMO is 1 B2 = -0.386942
55 LUMO is 4 A1 = 0.592900
56
57 total scf energy = -74.9607024827
58
59 Projecting the guess density.
60
61 The number of electrons in the guess density = 10
62 Using symmetric orthogonalization.
63 n(SO): 14 2 9 5
64 Maximum orthogonalization residual = 4.46641
65 Minimum orthogonalization residual = 0.0188915
66 The number of electrons in the projected density = 9.99139
67
68 docc = [ 3 0 1 1 ]
69 socc = [ 0 0 0 0 ]
70
71 Molecular formula H2O
72
73 MPQC options:
74 matrixkit = <ReplSCMatrixKit>
75 filename = hsosscf_h2ohsosb3lyp6311gssc2v
76 restart_file = hsosscf_h2ohsosb3lyp6311gssc2v.ckpt
77 restart = no
78 checkpoint = no
79 savestate = no
80 do_energy = yes
81 do_gradient = yes
82 optimize = no
83 write_pdb = no
84 print_mole = yes
85 print_timings = yes
86
87 SCF::compute: energy accuracy = 1.0000000e-08
88
89 Initializing ShellExtent
90 nshell = 13
91 ncell = 54760
92 ave nsh/cell = 1.57922
93 max nsh/cell = 13
94 nuclear repulsion energy = 9.1571164588
95
96 Total integration points = 4049
97 Integrated electron density error = -0.000222256206
98 iter 1 energy = -76.0909756662 delta = 9.87876e-02
99 Total integration points = 11317
100 Integrated electron density error = -0.000010296231
101 iter 2 energy = -76.4372070824 delta = 4.02150e-02
102 Total integration points = 11317
103 Integrated electron density error = -0.000009079173
104 iter 3 energy = -76.4452229943 delta = 6.64387e-03
105 Total integration points = 24639
106 Integrated electron density error = -0.000004390877
107 iter 4 energy = -76.4462499960 delta = 2.67950e-03
108 Total integration points = 24639
109 Integrated electron density error = -0.000004401652
110 iter 5 energy = -76.4466722481 delta = 9.43404e-04
111 Total integration points = 24639
112 Integrated electron density error = -0.000004411588
113 iter 6 energy = -76.4466981888 delta = 3.45136e-04
114 Total integration points = 46071
115 Integrated electron density error = 0.000000536328
116 iter 7 energy = -76.4467005369 delta = 1.15989e-04
117 Total integration points = 46071
118 Integrated electron density error = 0.000000536298
119 iter 8 energy = -76.4467008251 delta = 4.51743e-05
120 Total integration points = 46071
121 Integrated electron density error = 0.000000536316
122 iter 9 energy = -76.4467008746 delta = 1.82953e-05
123 Total integration points = 46071
124 Integrated electron density error = 0.000000536301
125 iter 10 energy = -76.4467008833 delta = 7.73510e-06
126 Total integration points = 46071
127 Integrated electron density error = 0.000000536303
128 iter 11 energy = -76.4467008845 delta = 2.94480e-06
129 Total integration points = 46071
130 Integrated electron density error = 0.000000536304
131 iter 12 energy = -76.4467008847 delta = 1.17228e-06
132 Total integration points = 46071
133 Integrated electron density error = 0.000000536307
134 iter 13 energy = -76.4467008847 delta = 4.57394e-07
135 Total integration points = 46071
136 Integrated electron density error = 0.000000536307
137 iter 14 energy = -76.4467008847 delta = 1.72885e-07
138 Total integration points = 46071
139 Integrated electron density error = 0.000000536308
140 iter 15 energy = -76.4467008847 delta = 6.47331e-08
141 Total integration points = 46071
142 Integrated electron density error = 0.000000536308
143 iter 16 energy = -76.4467008847 delta = 2.61761e-08
144
145 HOMO is 1 B2 = -0.297829
146 LUMO is 4 A1 = 0.030074
147
148 total scf energy = -76.4467008847
149
150 SCF::compute: gradient accuracy = 1.0000000e-06
151
152 Initializing ShellExtent
153 nshell = 13
154 ncell = 54760
155 ave nsh/cell = 1.57922
156 max nsh/cell = 13
157 Total integration points = 46071
158 Integrated electron density error = 0.000000536492
159 Total Gradient:
160 1 O -0.0000000000 0.0000000000 -0.0122655069
161 2 H 0.0055173297 -0.0000000000 0.0061327535
162 3 H -0.0055173297 -0.0000000000 0.0061327535
163
164 Value of the MolecularEnergy: -76.4467008847
165
166
167 Gradient of the MolecularEnergy:
168 1 0.0085520080
169 2 0.0122320077
170
171 Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
172 Function Parameters:
173 value_accuracy = 8.425126e-09 (1.000000e-08) (computed)
174 gradient_accuracy = 8.425126e-07 (1.000000e-06) (computed)
175 hessian_accuracy = 0.000000e+00 (1.000000e-04)
176
177 Molecular Coordinates:
178 IntMolecularCoor Parameters:
179 update_bmat = no
180 scale_bonds = 1.0000000000
181 scale_bends = 1.0000000000
182 scale_tors = 1.0000000000
183 scale_outs = 1.0000000000
184 symmetry_tolerance = 1.000000e-05
185 simple_tolerance = 1.000000e-03
186 coordinate_tolerance = 1.000000e-07
187 have_fixed_values = 0
188 max_update_steps = 100
189 max_update_disp = 0.500000
190 have_fixed_values = 0
191
192 Molecular formula: H2O
193 molecule<Molecule>: (
194 symmetry = c2v
195 unit = "angstrom"
196 { n atoms geometry }={
197 1 O [ 0.0000000000 0.0000000000 0.3693729440]
198 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
199 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
200 }
201 )
202 Atomic Masses:
203 15.99491 1.00783 1.00783
204
205 Bonds:
206 STRE s1 0.96000 1 2 O-H
207 STRE s2 0.96000 1 3 O-H
208 Bends:
209 BEND b1 109.50000 2 1 3 H-O-H
210
211 SymmMolecularCoor Parameters:
212 change_coordinates = no
213 transform_hessian = yes
214 max_kappa2 = 10.000000
215
216 GaussianBasisSet:
217 nbasis = 30
218 nshell = 13
219 nprim = 24
220 name = "6-311G**"
221 Natural Population Analysis:
222 n atom charge ne(S) ne(P) ne(D)
223 1 O -0.891485 3.739077 5.145773 0.006636
224 2 H 0.445743 0.551395 0.002862
225 3 H 0.445743 0.551395 0.002862
226
227 SCF Parameters:
228 maxiter = 100
229 density_reset_frequency = 10
230 level_shift = 0.250000
231
232 HSOSSCF Parameters:
233 charge = 0.0000000000
234 ndocc = 5
235 nsocc = 0
236 docc = [ 3 0 1 1 ]
237 socc = [ 0 0 0 0 ]
238
239 Functional:
240 Standard Density Functional: B3LYP
241 Sum of Functionals:
242 +0.8000000000000000
243 Object of type SlaterXFunctional
244 +0.7200000000000000
245 Object of type Becke88XFunctional
246 +0.1900000000000000
247 Object of type VWN1LCFunctional
248 +0.8100000000000001
249 Object of type LYPCFunctional
250 Integrator:
251 RadialAngularIntegrator:
252 Pruned fine grid employed
253 CPU Wall
254mpqc: 39.69 55.55
255 NAO: 0.03 0.03
256 calc: 39.39 55.25
257 compute gradient: 11.53 14.28
258 nuc rep: 0.00 0.00
259 one electron gradient: 0.03 0.03
260 overlap gradient: 0.01 0.01
261 two electron gradient: 11.49 14.24
262 grad: 11.49 14.23
263 integrate: 11.07 13.79
264 two-body: 0.18 0.21
265 vector: 27.86 40.97
266 density: 0.02 0.01
267 evals: 0.04 0.03
268 extrap: 0.02 0.04
269 fock: 27.51 40.64
270 integrate: 26.78 39.89
271 start thread: 0.17 0.17
272 stop thread: 0.00 0.02
273 input: 0.27 0.27
274 vector: 0.09 0.09
275 density: 0.01 0.00
276 evals: 0.00 0.01
277 extrap: 0.01 0.01
278 fock: 0.06 0.05
279 start thread: 0.00 0.00
280 stop thread: 0.00 0.00
281
282 End Time: Sat Apr 6 13:47:57 2002
283
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