source: ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp200631gsc2v.out

Candidate_v1.6.1
Last change on this file was 398fcd, checked in by Frederik Heber <heber@…>, 8 years ago

Converted validate subfolder into autotest suite.

  • so long only for target check0.
  • Property mode set to 100644
File size: 11.0 KB
RevLine 
[398fcd]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 13:35:47 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/6-31gS.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): 10 1 5 3
70 Maximum orthogonalization residual = 4.65234
71 Minimum orthogonalization residual = 0.0224451
72 The number of electrons in the projected density = 9.95775
73
74 docc = [ 3 0 1 1 ]
75 nbasis = 19
76
77 Molecular formula H2O
78
79 MPQC options:
80 matrixkit = <ReplSCMatrixKit>
81 filename = h2omp2_mp200631gsc2v
82 restart_file = h2omp2_mp200631gsc2v.ckpt
83 restart = no
84 checkpoint = no
85 savestate = no
86 do_energy = yes
87 do_gradient = no
88 optimize = no
89 write_pdb = no
90 print_mole = yes
91 print_timings = yes
92
93 Entered memgrp based MP2 routine
94 nproc = 1
95 Memory available per node: 32000000 Bytes
96 Static memory used per node: 4712 Bytes
97 Total memory used per node: 154040 Bytes
98 Memory required for one pass: 154040 Bytes
99 Minimum memory required: 51896 Bytes
100 Batch size: 5
101 npass rest nbasis nshell nfuncmax
102 1 0 19 8 6
103 nocc nvir nfzc nfzv
104 5 14 0 0
105
106 SCF::compute: energy accuracy = 1.0000000e-08
107
108 integral intermediate storage = 236328 bytes
109 integral cache = 31760632 bytes
110 nuclear repulsion energy = 9.1571164588
111
112 19108 integrals
113 iter 1 energy = -75.8312052141 delta = 2.13006e-01
114 19108 integrals
115 iter 2 energy = -75.9878207300 delta = 5.78322e-02
116 19108 integrals
117 iter 3 energy = -76.0050760043 delta = 1.50303e-02
118 19108 integrals
119 iter 4 energy = -76.0095370808 delta = 6.94368e-03
120 19108 integrals
121 iter 5 energy = -76.0098496950 delta = 2.33236e-03
122 19108 integrals
123 iter 6 energy = -76.0098614083 delta = 5.22468e-04
124 19108 integrals
125 iter 7 energy = -76.0098615983 delta = 5.73966e-05
126 19108 integrals
127 iter 8 energy = -76.0098616150 delta = 1.91130e-05
128 19108 integrals
129 iter 9 energy = -76.0098616160 delta = 4.72657e-06
130 19108 integrals
131 iter 10 energy = -76.0098616161 delta = 1.30723e-06
132 19108 integrals
133 iter 11 energy = -76.0098616161 delta = 1.40231e-07
134 19108 integrals
135 iter 12 energy = -76.0098616161 delta = 2.86889e-08
136
137 HOMO is 1 B2 = -0.495585
138 LUMO is 4 A1 = 0.210597
139
140 total scf energy = -76.0098616161
141
142 Memory used for integral intermediates: 236328 Bytes
143 Memory used for integral storage: 15809528 Bytes
144 Size of global distributed array: 72200 Bytes
145 Beginning pass 1
146 Begin loop over shells (erep, 1.+2. q.t.)
147 working on shell pair ( 0 0), 5.6% complete
148 working on shell pair ( 1 1), 11.1% complete
149 working on shell pair ( 2 1), 16.7% complete
150 working on shell pair ( 3 0), 22.2% complete
151 working on shell pair ( 3 2), 27.8% complete
152 working on shell pair ( 4 0), 33.3% complete
153 working on shell pair ( 4 2), 38.9% complete
154 working on shell pair ( 4 4), 44.4% complete
155 working on shell pair ( 5 1), 50.0% complete
156 working on shell pair ( 5 3), 55.6% complete
157 working on shell pair ( 5 5), 61.1% complete
158 working on shell pair ( 6 1), 66.7% complete
159 working on shell pair ( 6 3), 72.2% complete
160 working on shell pair ( 6 5), 77.8% complete
161 working on shell pair ( 7 0), 83.3% complete
162 working on shell pair ( 7 2), 88.9% complete
163 working on shell pair ( 7 4), 94.4% complete
164 working on shell pair ( 7 6), 100.0% complete
165 End of loop over shells
166 Begin third q.t.
167 End of third q.t.
168 Begin fourth q.t.
169 End of fourth q.t.
170
171 Largest first order coefficients (unique):
172 1 -0.04780278 1 B2 1 B2 -> 2 B2 2 B2 (+-+-)
173 2 -0.03776445 3 A1 3 A1 -> 6 A1 6 A1 (+-+-)
174 3 -0.03250484 1 B1 1 B1 -> 2 B1 2 B1 (+-+-)
175 4 -0.03197563 1 B2 3 A1 -> 2 B2 6 A1 (+-+-)
176 5 -0.02778214 1 B2 3 A1 -> 2 B2 6 A1 (++++)
177 6 -0.02666217 1 B2 1 B1 -> 2 B2 4 B1 (+-+-)
178 7 -0.02637247 1 B1 1 B1 -> 4 B1 4 B1 (+-+-)
179 8 -0.02546470 1 B2 1 B1 -> 2 B2 2 B1 (+-+-)
180 9 -0.02386922 3 A1 1 B1 -> 6 A1 4 B1 (+-+-)
181 10 -0.02362178 1 B1 1 B1 -> 3 B1 3 B1 (+-+-)
182
183 RHF energy [au]: -76.009861616070
184 MP2 correlation energy [au]: -0.188525760827
185 MP2 energy [au]: -76.198387376897
186
187 Value of the MolecularEnergy: -76.1983873769
188
189 MBPT2:
190 Function Parameters:
191 value_accuracy = 3.736686e-07 (1.000000e-06) (computed)
192 gradient_accuracy = 0.000000e+00 (1.000000e-06)
193 hessian_accuracy = 0.000000e+00 (1.000000e-04)
194
195 Molecular Coordinates:
196 IntMolecularCoor Parameters:
197 update_bmat = no
198 scale_bonds = 1
199 scale_bends = 1
200 scale_tors = 1
201 scale_outs = 1
202 symmetry_tolerance = 1.000000e-05
203 simple_tolerance = 1.000000e-03
204 coordinate_tolerance = 1.000000e-07
205 have_fixed_values = 0
206 max_update_steps = 100
207 max_update_disp = 0.500000
208 have_fixed_values = 0
209
210 Molecular formula: H2O
211 molecule<Molecule>: (
212 symmetry = c2v
213 unit = "angstrom"
214 { n atoms geometry }={
215 1 O [ 0.0000000000 0.0000000000 0.3693729440]
216 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
217 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
218 }
219 )
220 Atomic Masses:
221 15.99491 1.00783 1.00783
222
223 Bonds:
224 STRE s1 0.96000 1 2 O-H
225 STRE s2 0.96000 1 3 O-H
226 Bends:
227 BEND b1 109.50000 2 1 3 H-O-H
228
229 SymmMolecularCoor Parameters:
230 change_coordinates = no
231 transform_hessian = yes
232 max_kappa2 = 10.000000
233
234 GaussianBasisSet:
235 nbasis = 19
236 nshell = 8
237 nprim = 19
238 name = "6-31G*"
239 Reference Wavefunction:
240 Function Parameters:
241 value_accuracy = 3.736686e-09 (1.000000e-08) (computed)
242 gradient_accuracy = 0.000000e+00 (1.000000e-06)
243 hessian_accuracy = 0.000000e+00 (1.000000e-04)
244
245 Molecule:
246 Molecular formula: H2O
247 molecule<Molecule>: (
248 symmetry = c2v
249 unit = "angstrom"
250 { n atoms geometry }={
251 1 O [ 0.0000000000 0.0000000000 0.3693729440]
252 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
253 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
254 }
255 )
256 Atomic Masses:
257 15.99491 1.00783 1.00783
258
259 GaussianBasisSet:
260 nbasis = 19
261 nshell = 8
262 nprim = 19
263 name = "6-31G*"
264 SCF Parameters:
265 maxiter = 40
266 density_reset_frequency = 10
267 level_shift = 0.000000
268
269 CLSCF Parameters:
270 charge = 0
271 ndocc = 5
272 docc = [ 3 0 1 1 ]
273
274
275 The following keywords in "h2omp2_mp200631gsc2v.in" were ignored:
276 mpqc:mole:reference:guess_wavefunction:multiplicity
277 mpqc:mole:reference:multiplicity
278
279 CPU Wall
280mpqc: 0.40 0.42
281 calc: 0.21 0.22
282 mp2-mem: 0.21 0.22
283 mp2 passes: 0.05 0.05
284 3. q.t.: 0.00 0.00
285 4. q.t.: 0.00 0.00
286 compute ecorr: 0.00 0.00
287 divide (ia|jb)'s: 0.00 0.00
288 erep+1.qt+2.qt: 0.05 0.05
289 vector: 0.14 0.15
290 density: 0.00 0.00
291 evals: 0.00 0.01
292 extrap: 0.00 0.01
293 fock: 0.12 0.10
294 accum: 0.00 0.00
295 ao_gmat: 0.12 0.03
296 start thread: 0.12 0.03
297 stop thread: 0.00 0.00
298 init pmax: 0.00 0.00
299 local data: 0.00 0.00
300 setup: 0.00 0.03
301 sum: 0.00 0.00
302 symm: 0.00 0.03
303 input: 0.18 0.19
304 vector: 0.04 0.04
305 density: 0.00 0.00
306 evals: 0.00 0.00
307 extrap: 0.01 0.01
308 fock: 0.01 0.02
309 accum: 0.00 0.00
310 ao_gmat: 0.00 0.01
311 start thread: 0.00 0.00
312 stop thread: 0.00 0.00
313 init pmax: 0.00 0.00
314 local data: 0.00 0.00
315 setup: 0.00 0.01
316 sum: 0.00 0.00
317 symm: 0.01 0.01
318
319 End Time: Sat Apr 6 13:35:47 2002
320
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