source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/orthog_h2omp2v2006311ppgssc2vt1sym.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: 10.0 KB
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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 14:15:33 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 WARNING: 13 basis functions ignored in symmetric orthogonalization.
69 Using symmetric orthogonalization.
70 n(SO): 17 2 11 6
71 Maximum orthogonalization residual = 6.20016
72 Minimum orthogonalization residual = 0.375606
73 The number of electrons in the projected density = 9.90103
74
75 docc = [ 3 0 1 1 ]
76 nbasis = 36
77
78 Molecular formula H2O
79
80 MPQC options:
81 matrixkit = <ReplSCMatrixKit>
82 filename = orthog_h2omp2v2006311ppgssc2vt1sym
83 restart_file = orthog_h2omp2v2006311ppgssc2vt1sym.ckpt
84 restart = no
85 checkpoint = no
86 savestate = no
87 do_energy = yes
88 do_gradient = no
89 optimize = no
90 write_pdb = no
91 print_mole = yes
92 print_timings = yes
93 Just entered OPT2 program (opt2_v2)
94 Distribution of basis functions between nodes:
95 36
96 nproc nbasis nshell nfuncmax ndocc nsocc nvir nfzc nfzv
97 1 36 16 5 5 0 31 0 0
98 Memory available per node: 32000000 Bytes
99 Total memory used per node: 187020 Bytes
100 Memory required for one pass: 187020 Bytes
101 Minimum memory required: 67948 Bytes
102 Batch size: 5
103 npass = 1 rest = 0
104
105 SCF::compute: energy accuracy = 1.0000000e-08
106
107 integral intermediate storage = 277872 bytes
108 integral cache = 31711472 bytes
109 nuclear repulsion energy = 9.2104861547
110
111 150627 integrals
112 iter 1 energy = -75.5025948311 delta = 7.08586e-02
113 150927 integrals
114 iter 2 energy = -75.7092599097 delta = 1.68839e-02
115 150911 integrals
116 iter 3 energy = -75.7233661931 delta = 4.23066e-03
117 150928 integrals
118 iter 4 energy = -75.7246454531 delta = 1.10644e-03
119 150917 integrals
120 iter 5 energy = -75.7247784511 delta = 4.94885e-04
121 150928 integrals
122 iter 6 energy = -75.7247823789 delta = 4.83441e-05
123 150896 integrals
124 iter 7 energy = -75.7247826645 delta = 2.05415e-05
125 150852 integrals
126 iter 8 energy = -75.7247826936 delta = 7.62510e-06
127 150928 integrals
128 iter 9 energy = -75.7247827034 delta = 9.14919e-07
129 150911 integrals
130 iter 10 energy = -75.7247827034 delta = 1.05050e-07
131 150928 integrals
132 iter 11 energy = -75.7247827034 delta = 3.91175e-08
133
134 HOMO is 1 B2 = -0.559438
135 LUMO is 4 A1 = -0.000000
136
137 total scf energy = -75.7247827034
138 NOTE: There are degenerate orbitals within an irrep. This will make
139 some diagnostics, such as the largest amplitude, nonunique.
140 NOTE: There are degenerate orbitals within an irrep. This will make
141 some diagnostics, such as the largest amplitude, nonunique.
142 Number of shell quartets for which AO integrals would
143 have been computed without bounds checking: 36992
144 Number of shell quartets for which AO integrals
145 were computed: 34816
146 ROHF energy [au]: -75.724782703372
147 OPT1 energy [au]: -75.909156428151
148 OPT2 second order correction [au]: -0.184373724779
149 OPT2 energy [au]: -75.909156428151
150 ZAPT2 correlation energy [au]: -0.184373724779
151 ZAPT2 energy [au]: -75.909156428151
152
153 Value of the MolecularEnergy: -75.9091564282
154
155 MBPT2:
156 Function Parameters:
157 value_accuracy = 7.869135e-07 (1.000000e-06) (computed)
158 gradient_accuracy = 0.000000e+00 (1.000000e-06)
159 hessian_accuracy = 0.000000e+00 (1.000000e-04)
160
161 Molecular Coordinates:
162 IntMolecularCoor Parameters:
163 update_bmat = no
164 scale_bonds = 1
165 scale_bends = 1
166 scale_tors = 1
167 scale_outs = 1
168 symmetry_tolerance = 1.000000e-05
169 simple_tolerance = 1.000000e-03
170 coordinate_tolerance = 1.000000e-07
171 have_fixed_values = 0
172 max_update_steps = 100
173 max_update_disp = 0.500000
174 have_fixed_values = 0
175
176 Molecular formula: H2O
177 molecule<Molecule>: (
178 symmetry = c2v
179 unit = "angstrom"
180 { n atoms geometry }={
181 1 O [ 0.0000000000 0.0000000000 0.3700000000]
182 2 H [ 0.7800000000 0.0000000000 -0.1800000000]
183 3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
184 }
185 )
186 Atomic Masses:
187 15.99491 1.00783 1.00783
188
189 Bonds:
190 STRE s1 0.95441 1 2 O-H
191 STRE s2 0.95441 1 3 O-H
192 Bends:
193 BEND b1 109.62251 2 1 3 H-O-H
194
195 SymmMolecularCoor Parameters:
196 change_coordinates = no
197 transform_hessian = yes
198 max_kappa2 = 10.000000
199
200 GaussianBasisSet:
201 nbasis = 36
202 nshell = 16
203 nprim = 27
204 name = "6-311++G**"
205 Reference Wavefunction:
206 Function Parameters:
207 value_accuracy = 7.869135e-09 (1.000000e-08) (computed)
208 gradient_accuracy = 0.000000e+00 (1.000000e-06)
209 hessian_accuracy = 0.000000e+00 (1.000000e-04)
210
211 Molecule:
212 Molecular formula: H2O
213 molecule<Molecule>: (
214 symmetry = c2v
215 unit = "angstrom"
216 { n atoms geometry }={
217 1 O [ 0.0000000000 0.0000000000 0.3700000000]
218 2 H [ 0.7800000000 0.0000000000 -0.1800000000]
219 3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
220 }
221 )
222 Atomic Masses:
223 15.99491 1.00783 1.00783
224
225 GaussianBasisSet:
226 nbasis = 36
227 nshell = 16
228 nprim = 27
229 name = "6-311++G**"
230 SCF Parameters:
231 maxiter = 40
232 density_reset_frequency = 10
233 level_shift = 0.000000
234
235 CLSCF Parameters:
236 charge = 0
237 ndocc = 5
238 docc = [ 3 0 1 1 ]
239
240
241 The following keywords in "orthog_h2omp2v2006311ppgssc2vt1sym.in" were ignored:
242 mpqc:mole:reference:guess_wavefunction:multiplicity
243 mpqc:mole:reference:multiplicity
244
245 CPU Wall
246mpqc: 1.71 1.69
247 calc: 1.50 1.49
248 4. quart. tr.: 0.00 0.00
249 RS loop: 1.02 1.02
250 2. quart. tr.: 0.10 0.06
251 3. quart. tr.: 0.01 0.01
252 PQ loop: 0.91 0.93
253 1. quart. tr.: 0.18 0.14
254 erep: 0.63 0.68
255 bzerofast trans_int1: 0.00 0.01
256 bzerofast trans_int2: 0.00 0.00
257 compute ecorr: 0.00 0.00
258 global sum trans_int4: 0.00 0.00
259 vector: 0.45 0.44
260 density: 0.01 0.00
261 evals: 0.00 0.01
262 extrap: 0.01 0.02
263 fock: 0.41 0.38
264 accum: 0.00 0.00
265 ao_gmat: 0.26 0.25
266 start thread: 0.25 0.23
267 stop thread: 0.00 0.01
268 init pmax: 0.00 0.00
269 local data: 0.00 0.00
270 setup: 0.07 0.05
271 sum: 0.00 0.00
272 symm: 0.07 0.06
273 input: 0.20 0.20
274 vector: 0.04 0.04
275 density: 0.01 0.00
276 evals: 0.00 0.00
277 extrap: 0.01 0.01
278 fock: 0.02 0.02
279 accum: 0.00 0.00
280 ao_gmat: 0.01 0.01
281 start thread: 0.01 0.00
282 stop thread: 0.00 0.00
283 init pmax: 0.00 0.00
284 local data: 0.00 0.00
285 setup: 0.01 0.01
286 sum: 0.00 0.00
287 symm: 0.00 0.01
288
289 End Time: Sat Apr 6 14:15:35 2002
290
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