source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/clscf_h2ob3lyp6311gssc2v.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: 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 13:07:03 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_h2ob3lyp6311gssc2v
82 restart_file = clscf_h2ob3lyp6311gssc2v.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 Initializing ShellExtent
96 nshell = 13
97 ncell = 54760
98 ave nsh/cell = 1.57922
99 max nsh/cell = 13
100 integral intermediate storage = 260598 bytes
101 integral cache = 31731962 bytes
102 nuclear repulsion energy = 9.1571164588
103
104 Total integration points = 4049
105 Integrated electron density error = -0.000222256213
106 iter 1 energy = -76.0909756668 delta = 9.87876e-02
107 Total integration points = 11317
108 Integrated electron density error = -0.000006690291
109 iter 2 energy = -76.4372652763 delta = 4.54440e-02
110 Total integration points = 11317
111 Integrated electron density error = -0.000010155843
112 iter 3 energy = -76.4352722998 delta = 1.01712e-02
113 Total integration points = 11317
114 Integrated electron density error = -0.000007595609
115 iter 4 energy = -76.4465674106 delta = 5.31899e-03
116 Total integration points = 46071
117 Integrated electron density error = 0.000000536743
118 iter 5 energy = -76.4466977687 delta = 5.08430e-04
119 Total integration points = 46071
120 Integrated electron density error = 0.000000536516
121 iter 6 energy = -76.4467008777 delta = 8.03579e-05
122 Total integration points = 46071
123 Integrated electron density error = 0.000000536308
124 iter 7 energy = -76.4467008846 delta = 7.12854e-06
125 Total integration points = 46071
126 Integrated electron density error = 0.000000536308
127 iter 8 energy = -76.4467008847 delta = 6.20705e-07
128 Total integration points = 46071
129 Integrated electron density error = 0.000000536307
130 iter 9 energy = -76.4467008847 delta = 3.37476e-08
131
132 HOMO is 1 B2 = -0.297829
133 LUMO is 4 A1 = 0.030074
134
135 total scf energy = -76.4467008847
136
137 SCF::compute: gradient accuracy = 1.0000000e-06
138
139 Initializing ShellExtent
140 nshell = 13
141 ncell = 54760
142 ave nsh/cell = 1.57922
143 max nsh/cell = 13
144 Total integration points = 46071
145 Integrated electron density error = 0.000000536492
146 Total Gradient:
147 1 O -0.0000000000 0.0000000000 -0.0122654952
148 2 H 0.0055173347 -0.0000000000 0.0061327476
149 3 H -0.0055173347 -0.0000000000 0.0061327476
150
151 Value of the MolecularEnergy: -76.4467008847
152
153
154 Gradient of the MolecularEnergy:
155 1 0.0085519977
156 2 0.0122320119
157
158 Closed Shell Kohn-Sham (CLKS) Parameters:
159 Function Parameters:
160 value_accuracy = 5.331789e-09 (1.000000e-08) (computed)
161 gradient_accuracy = 5.331789e-07 (1.000000e-06) (computed)
162 hessian_accuracy = 0.000000e+00 (1.000000e-04)
163
164 Molecular Coordinates:
165 IntMolecularCoor Parameters:
166 update_bmat = no
167 scale_bonds = 1.0000000000
168 scale_bends = 1.0000000000
169 scale_tors = 1.0000000000
170 scale_outs = 1.0000000000
171 symmetry_tolerance = 1.000000e-05
172 simple_tolerance = 1.000000e-03
173 coordinate_tolerance = 1.000000e-07
174 have_fixed_values = 0
175 max_update_steps = 100
176 max_update_disp = 0.500000
177 have_fixed_values = 0
178
179 Molecular formula: H2O
180 molecule<Molecule>: (
181 symmetry = c2v
182 unit = "angstrom"
183 { n atoms geometry }={
184 1 O [ 0.0000000000 0.0000000000 0.3693729440]
185 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
186 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
187 }
188 )
189 Atomic Masses:
190 15.99491 1.00783 1.00783
191
192 Bonds:
193 STRE s1 0.96000 1 2 O-H
194 STRE s2 0.96000 1 3 O-H
195 Bends:
196 BEND b1 109.50000 2 1 3 H-O-H
197
198 SymmMolecularCoor Parameters:
199 change_coordinates = no
200 transform_hessian = yes
201 max_kappa2 = 10.000000
202
203 GaussianBasisSet:
204 nbasis = 30
205 nshell = 13
206 nprim = 24
207 name = "6-311G**"
208 Natural Population Analysis:
209 n atom charge ne(S) ne(P) ne(D)
210 1 O -0.891485 3.739077 5.145773 0.006636
211 2 H 0.445743 0.551395 0.002862
212 3 H 0.445743 0.551395 0.002862
213
214 SCF Parameters:
215 maxiter = 40
216 density_reset_frequency = 10
217 level_shift = 0.000000
218
219 CLSCF Parameters:
220 charge = 0.0000000000
221 ndocc = 5
222 docc = [ 3 0 1 1 ]
223
224 Functional:
225 Standard Density Functional: B3LYP
226 Sum of Functionals:
227 +0.8000000000000000
228 Object of type SlaterXFunctional
229 +0.7200000000000000
230 Object of type Becke88XFunctional
231 +0.1900000000000000
232 Object of type VWN1LCFunctional
233 +0.8100000000000001
234 Object of type LYPCFunctional
235 Integrator:
236 RadialAngularIntegrator:
237 Pruned fine grid employed
238 The following keywords in "clscf_h2ob3lyp6311gssc2v.in" were ignored:
239 mpqc:mole:guess_wavefunction:multiplicity
240 mpqc:mole:multiplicity
241
242 CPU Wall
243mpqc: 20.01 25.33
244 NAO: 0.03 0.03
245 calc: 19.75 25.07
246 compute gradient: 10.94 13.17
247 nuc rep: 0.00 0.00
248 one electron gradient: 0.02 0.02
249 overlap gradient: 0.01 0.01
250 two electron gradient: 10.91 13.13
251 grad: 10.91 13.13
252 integrate: 10.49 12.70
253 two-body: 0.19 0.20
254 contribution: 0.08 0.10
255 start thread: 0.08 0.08
256 stop thread: 0.00 0.02
257 setup: 0.11 0.10
258 vector: 8.81 11.90
259 density: 0.00 0.00
260 evals: 0.00 0.01
261 extrap: 0.02 0.02
262 fock: 8.53 11.62
263 accum: 0.00 0.00
264 init pmax: 0.00 0.00
265 integrate: 8.26 11.34
266 local data: 0.00 0.00
267 setup: 0.04 0.03
268 start thread: 0.11 0.10
269 stop thread: 0.01 0.02
270 sum: 0.00 0.00
271 symm: 0.02 0.04
272 input: 0.23 0.22
273 vector: 0.05 0.04
274 density: 0.00 0.00
275 evals: 0.01 0.00
276 extrap: 0.01 0.01
277 fock: 0.02 0.02
278 accum: 0.00 0.00
279 ao_gmat: 0.00 0.01
280 start thread: 0.00 0.00
281 stop thread: 0.00 0.00
282 init pmax: 0.00 0.00
283 local data: 0.00 0.00
284 setup: 0.01 0.01
285 sum: 0.00 0.00
286 symm: 0.00 0.01
287
288 End Time: Sat Apr 6 13:07:29 2002
289
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