source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/orthog_h2omp2v2lb006311ppgssc2vt1can.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: 9.8 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 14:15:41 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_h2omp2v2lb006311ppgssc2vt1can
84 restart_file = orthog_h2omp2v2lb006311ppgssc2vt1can.ckpt
85 restart = no
86 checkpoint = no
87 savestate = no
88 do_energy = yes
89 do_gradient = no
90 optimize = no
91 write_pdb = no
92 print_mole = yes
93 print_timings = yes
94 Just entered OPT2 program (opt2v2lb)
95 nproc = 1
96 Distribution of basis functions between nodes:
97 36
98 New distribution of basis functions between nodes:
99 36
100 Computed batchsize: 5
101 npass rest nbasis nshell nfuncmax ndocc nsocc nvir nfzc nfzv
102 1 0 36 16 5 5 0 18 0 0
103 Using 32000000 bytes of memory
104 Memory allocated: 32000000
105 Memory used : 126732.000000
106
107 SCF::compute: energy accuracy = 1.0000000e-08
108
109 integral intermediate storage = 277872 bytes
110 integral cache = 31711472 bytes
111 nuclear repulsion energy = 9.2104861547
112
113 150627 integrals
114 iter 1 energy = -75.5025948311 delta = 7.08586e-02
115 150927 integrals
116 iter 2 energy = -75.7092599097 delta = 1.68839e-02
117 150911 integrals
118 iter 3 energy = -75.7233661931 delta = 4.23066e-03
119 150928 integrals
120 iter 4 energy = -75.7246454531 delta = 1.10644e-03
121 150917 integrals
122 iter 5 energy = -75.7247784511 delta = 4.94885e-04
123 150928 integrals
124 iter 6 energy = -75.7247823789 delta = 4.83441e-05
125 150896 integrals
126 iter 7 energy = -75.7247826645 delta = 2.05415e-05
127 150852 integrals
128 iter 8 energy = -75.7247826936 delta = 7.62510e-06
129 150928 integrals
130 iter 9 energy = -75.7247827034 delta = 9.14919e-07
131 150911 integrals
132 iter 10 energy = -75.7247827034 delta = 1.05050e-07
133 150928 integrals
134 iter 11 energy = -75.7247827034 delta = 3.91175e-08
135
136 HOMO is 1 B2 = -0.559438
137 LUMO is 4 A1 = 0.131263
138
139 total scf energy = -75.7247827034
140 Number of shell quartets for which AO integrals would
141 have been computed without bounds checking: 36992
142 Number of shell quartets for which AO integrals
143 were computed: 34816
144 ROHF energy [au]: -75.724782703372
145 OPT1 energy [au]: -75.909156428151
146 OPT2 second order correction [au]: -0.184373724779
147 OPT2 energy [au]: -75.909156428151
148 ZAPT2 correlation energy [au]: -0.184373724779
149 ZAPT2 energy [au]: -75.909156428151
150
151 Value of the MolecularEnergy: -75.9091564282
152
153 MBPT2:
154 Function Parameters:
155 value_accuracy = 7.869135e-07 (1.000000e-06) (computed)
156 gradient_accuracy = 0.000000e+00 (1.000000e-06)
157 hessian_accuracy = 0.000000e+00 (1.000000e-04)
158
159 Molecular Coordinates:
160 IntMolecularCoor Parameters:
161 update_bmat = no
162 scale_bonds = 1
163 scale_bends = 1
164 scale_tors = 1
165 scale_outs = 1
166 symmetry_tolerance = 1.000000e-05
167 simple_tolerance = 1.000000e-03
168 coordinate_tolerance = 1.000000e-07
169 have_fixed_values = 0
170 max_update_steps = 100
171 max_update_disp = 0.500000
172 have_fixed_values = 0
173
174 Molecular formula: H2O
175 molecule<Molecule>: (
176 symmetry = c2v
177 unit = "angstrom"
178 { n atoms geometry }={
179 1 O [ 0.0000000000 0.0000000000 0.3700000000]
180 2 H [ 0.7800000000 0.0000000000 -0.1800000000]
181 3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
182 }
183 )
184 Atomic Masses:
185 15.99491 1.00783 1.00783
186
187 Bonds:
188 STRE s1 0.95441 1 2 O-H
189 STRE s2 0.95441 1 3 O-H
190 Bends:
191 BEND b1 109.62251 2 1 3 H-O-H
192
193 SymmMolecularCoor Parameters:
194 change_coordinates = no
195 transform_hessian = yes
196 max_kappa2 = 10.000000
197
198 GaussianBasisSet:
199 nbasis = 36
200 nshell = 16
201 nprim = 27
202 name = "6-311++G**"
203 Reference Wavefunction:
204 Function Parameters:
205 value_accuracy = 7.869135e-09 (1.000000e-08) (computed)
206 gradient_accuracy = 0.000000e+00 (1.000000e-06)
207 hessian_accuracy = 0.000000e+00 (1.000000e-04)
208
209 Molecule:
210 Molecular formula: H2O
211 molecule<Molecule>: (
212 symmetry = c2v
213 unit = "angstrom"
214 { n atoms geometry }={
215 1 O [ 0.0000000000 0.0000000000 0.3700000000]
216 2 H [ 0.7800000000 0.0000000000 -0.1800000000]
217 3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
218 }
219 )
220 Atomic Masses:
221 15.99491 1.00783 1.00783
222
223 GaussianBasisSet:
224 nbasis = 36
225 nshell = 16
226 nprim = 27
227 name = "6-311++G**"
228 SCF Parameters:
229 maxiter = 40
230 density_reset_frequency = 10
231 level_shift = 0.000000
232
233 CLSCF Parameters:
234 charge = 0
235 ndocc = 5
236 docc = [ 3 0 1 1 ]
237
238
239 The following keywords in "orthog_h2omp2v2lb006311ppgssc2vt1can.in" were ignored:
240 mpqc:mole:reference:guess_wavefunction:multiplicity
241 mpqc:mole:reference:multiplicity
242
243 CPU Wall
244mpqc: 1.77 1.80
245 calc: 1.57 1.59
246 4. quart. tr.: 0.00 0.00
247 RS loop: 1.12 1.13
248 2. quart. tr.: 0.03 0.04
249 3. quart. tr.: 0.01 0.01
250 PQ loop: 1.05 1.08
251 1. quart. tr.: 0.20 0.27
252 erep: 0.71 0.69
253 bzerofast trans_int1: 0.02 0.01
254 bzerofast trans_int2: 0.00 0.00
255 compute ecorr: 0.00 0.00
256 global sum trans_int4: 0.00 0.00
257 vector: 0.43 0.44
258 density: 0.01 0.00
259 evals: 0.01 0.01
260 extrap: 0.01 0.02
261 fock: 0.37 0.38
262 accum: 0.00 0.00
263 ao_gmat: 0.23 0.25
264 start thread: 0.23 0.23
265 stop thread: 0.00 0.01
266 init pmax: 0.00 0.00
267 local data: 0.02 0.00
268 setup: 0.04 0.05
269 sum: 0.00 0.00
270 symm: 0.07 0.06
271 input: 0.19 0.20
272 vector: 0.04 0.04
273 density: 0.00 0.00
274 evals: 0.01 0.00
275 extrap: 0.01 0.01
276 fock: 0.02 0.02
277 accum: 0.00 0.00
278 ao_gmat: 0.00 0.01
279 start thread: 0.00 0.00
280 stop thread: 0.00 0.00
281 init pmax: 0.00 0.00
282 local data: 0.00 0.00
283 setup: 0.00 0.01
284 sum: 0.00 0.00
285 symm: 0.02 0.01
286
287 End Time: Sat Apr 6 14:15:42 2002
288
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