source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/orthog_h2omp2v2006311ppgssc2vt1can.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
RevLine 
[0b990d]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 14:15:30 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_h2omp2v2006311ppgssc2vt1can
84 restart_file = orthog_h2omp2v2006311ppgssc2vt1can.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 (opt2_v2)
95 Distribution of basis functions between nodes:
96 36
97 nproc nbasis nshell nfuncmax ndocc nsocc nvir nfzc nfzv
98 1 36 16 5 5 0 18 0 0
99 Memory available per node: 32000000 Bytes
100 Total memory used per node: 120044 Bytes
101 Memory required for one pass: 120044 Bytes
102 Minimum memory required: 38828 Bytes
103 Batch size: 5
104 npass = 1 rest = 0
105
106 SCF::compute: energy accuracy = 1.0000000e-08
107
108 integral intermediate storage = 277872 bytes
109 integral cache = 31711472 bytes
110 nuclear repulsion energy = 9.2104861547
111
112 150627 integrals
113 iter 1 energy = -75.5025948311 delta = 7.08586e-02
114 150927 integrals
115 iter 2 energy = -75.7092599097 delta = 1.68839e-02
116 150911 integrals
117 iter 3 energy = -75.7233661931 delta = 4.23066e-03
118 150928 integrals
119 iter 4 energy = -75.7246454531 delta = 1.10644e-03
120 150917 integrals
121 iter 5 energy = -75.7247784511 delta = 4.94885e-04
122 150928 integrals
123 iter 6 energy = -75.7247823789 delta = 4.83441e-05
124 150896 integrals
125 iter 7 energy = -75.7247826645 delta = 2.05415e-05
126 150852 integrals
127 iter 8 energy = -75.7247826936 delta = 7.62510e-06
128 150928 integrals
129 iter 9 energy = -75.7247827034 delta = 9.14919e-07
130 150911 integrals
131 iter 10 energy = -75.7247827034 delta = 1.05050e-07
132 150928 integrals
133 iter 11 energy = -75.7247827034 delta = 3.91175e-08
134
135 HOMO is 1 B2 = -0.559438
136 LUMO is 4 A1 = 0.131263
137
138 total scf energy = -75.7247827034
139 Number of shell quartets for which AO integrals would
140 have been computed without bounds checking: 36992
141 Number of shell quartets for which AO integrals
142 were computed: 34816
143 ROHF energy [au]: -75.724782703372
144 OPT1 energy [au]: -75.909156428151
145 OPT2 second order correction [au]: -0.184373724779
146 OPT2 energy [au]: -75.909156428151
147 ZAPT2 correlation energy [au]: -0.184373724779
148 ZAPT2 energy [au]: -75.909156428151
149
150 Value of the MolecularEnergy: -75.9091564282
151
152 MBPT2:
153 Function Parameters:
154 value_accuracy = 7.869135e-07 (1.000000e-06) (computed)
155 gradient_accuracy = 0.000000e+00 (1.000000e-06)
156 hessian_accuracy = 0.000000e+00 (1.000000e-04)
157
158 Molecular Coordinates:
159 IntMolecularCoor Parameters:
160 update_bmat = no
161 scale_bonds = 1
162 scale_bends = 1
163 scale_tors = 1
164 scale_outs = 1
165 symmetry_tolerance = 1.000000e-05
166 simple_tolerance = 1.000000e-03
167 coordinate_tolerance = 1.000000e-07
168 have_fixed_values = 0
169 max_update_steps = 100
170 max_update_disp = 0.500000
171 have_fixed_values = 0
172
173 Molecular formula: H2O
174 molecule<Molecule>: (
175 symmetry = c2v
176 unit = "angstrom"
177 { n atoms geometry }={
178 1 O [ 0.0000000000 0.0000000000 0.3700000000]
179 2 H [ 0.7800000000 0.0000000000 -0.1800000000]
180 3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
181 }
182 )
183 Atomic Masses:
184 15.99491 1.00783 1.00783
185
186 Bonds:
187 STRE s1 0.95441 1 2 O-H
188 STRE s2 0.95441 1 3 O-H
189 Bends:
190 BEND b1 109.62251 2 1 3 H-O-H
191
192 SymmMolecularCoor Parameters:
193 change_coordinates = no
194 transform_hessian = yes
195 max_kappa2 = 10.000000
196
197 GaussianBasisSet:
198 nbasis = 36
199 nshell = 16
200 nprim = 27
201 name = "6-311++G**"
202 Reference Wavefunction:
203 Function Parameters:
204 value_accuracy = 7.869135e-09 (1.000000e-08) (computed)
205 gradient_accuracy = 0.000000e+00 (1.000000e-06)
206 hessian_accuracy = 0.000000e+00 (1.000000e-04)
207
208 Molecule:
209 Molecular formula: H2O
210 molecule<Molecule>: (
211 symmetry = c2v
212 unit = "angstrom"
213 { n atoms geometry }={
214 1 O [ 0.0000000000 0.0000000000 0.3700000000]
215 2 H [ 0.7800000000 0.0000000000 -0.1800000000]
216 3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
217 }
218 )
219 Atomic Masses:
220 15.99491 1.00783 1.00783
221
222 GaussianBasisSet:
223 nbasis = 36
224 nshell = 16
225 nprim = 27
226 name = "6-311++G**"
227 SCF Parameters:
228 maxiter = 40
229 density_reset_frequency = 10
230 level_shift = 0.000000
231
232 CLSCF Parameters:
233 charge = 0
234 ndocc = 5
235 docc = [ 3 0 1 1 ]
236
237
238 The following keywords in "orthog_h2omp2v2006311ppgssc2vt1can.in" were ignored:
239 mpqc:mole:reference:guess_wavefunction:multiplicity
240 mpqc:mole:reference:multiplicity
241
242 CPU Wall
243mpqc: 1.61 1.65
244 calc: 1.42 1.45
245 4. quart. tr.: 0.00 0.00
246 RS loop: 0.99 0.99
247 2. quart. tr.: 0.03 0.04
248 3. quart. tr.: 0.02 0.01
249 PQ loop: 0.94 0.93
250 1. quart. tr.: 0.13 0.14
251 erep: 0.74 0.68
252 bzerofast trans_int1: 0.00 0.00
253 bzerofast trans_int2: 0.00 0.00
254 compute ecorr: 0.00 0.00
255 global sum trans_int4: 0.00 0.00
256 vector: 0.41 0.44
257 density: 0.01 0.00
258 evals: 0.01 0.01
259 extrap: 0.01 0.02
260 fock: 0.36 0.38
261 accum: 0.00 0.00
262 ao_gmat: 0.22 0.25
263 start thread: 0.22 0.24
264 stop thread: 0.00 0.01
265 init pmax: 0.00 0.00
266 local data: 0.00 0.00
267 setup: 0.06 0.05
268 sum: 0.00 0.00
269 symm: 0.06 0.07
270 input: 0.19 0.20
271 vector: 0.04 0.04
272 density: 0.01 0.00
273 evals: 0.00 0.00
274 extrap: 0.00 0.01
275 fock: 0.02 0.02
276 accum: 0.00 0.00
277 ao_gmat: 0.00 0.01
278 start thread: 0.00 0.00
279 stop thread: 0.00 0.00
280 init pmax: 0.00 0.00
281 local data: 0.00 0.00
282 setup: 0.02 0.01
283 sum: 0.00 0.00
284 symm: 0.00 0.01
285
286 End Time: Sat Apr 6 14:15:31 2002
287
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