source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/orthog_h2omp2v1006311ppgssc2vt0gs.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 14:15:19 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 Gram-Schmidt orthogonalization.
69 n(SO): 17 2 11 6
70 Maximum orthogonalization residual = 1
71 Minimum orthogonalization residual = 0.0120185
72 The number of electrons in the projected density = 9.99429
73
74 docc = [ 3 0 1 1 ]
75 nbasis = 36
76
77 Molecular formula H2O
78
79 MPQC options:
80 matrixkit = <ReplSCMatrixKit>
81 filename = orthog_h2omp2v1006311ppgssc2vt0gs
82 restart_file = orthog_h2omp2v1006311ppgssc2vt0gs.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 Just entered OPT2 program (opt2_v1)
93 nproc = 1
94 Memory available per node: 32000000 Bytes
95 Total memory used per node: 232100 Bytes
96 Memory required for one pass: 232100 Bytes
97 Minimum memory required: 85220 Bytes
98 Batch size: 5
99 npass rest nbasis nshell nfuncmax ndocc nsocc nvir nfzc nfzv
100 1 0 36 16 5 5 0 31 0 0
101
102 SCF::compute: energy accuracy = 1.0000000e-08
103
104 integral intermediate storage = 277872 bytes
105 integral cache = 31711472 bytes
106 nuclear repulsion energy = 9.2104861547
107
108 150708 integrals
109 iter 1 energy = -75.7439938461 delta = 8.44091e-02
110 150928 integrals
111 iter 2 energy = -76.0353465108 delta = 2.76627e-02
112 150928 integrals
113 iter 3 energy = -76.0499225443 delta = 6.20420e-03
114 150928 integrals
115 iter 4 energy = -76.0521056660 delta = 2.07851e-03
116 150928 integrals
117 iter 5 energy = -76.0525719334 delta = 9.07128e-04
118 150927 integrals
119 iter 6 energy = -76.0526768735 delta = 6.42393e-04
120 150928 integrals
121 iter 7 energy = -76.0526778700 delta = 4.64144e-05
122 150928 integrals
123 iter 8 energy = -76.0526780059 delta = 1.97525e-05
124 150928 integrals
125 iter 9 energy = -76.0526780125 delta = 3.92088e-06
126 150928 integrals
127 iter 10 energy = -76.0526780126 delta = 6.85873e-07
128 150928 integrals
129 iter 11 energy = -76.0526780126 delta = 1.14805e-07
130 150928 integrals
131 iter 12 energy = -76.0526780126 delta = 7.00417e-08
132
133 HOMO is 1 B2 = -0.508797
134 LUMO is 4 A1 = 0.043753
135
136 total scf energy = -76.0526780126
137 Number of shell quartets for which AO integrals would
138 have been computed without bounds checking: 18496
139 Number of shell quartets for which AO integrals
140 were computed: 18496
141 ROHF energy [au]: -76.052678012647
142 OPT1 energy [au]: -76.293109218100
143 OPT2 second order correction [au]: -0.240431205453
144 OPT2 energy [au]: -76.293109218100
145 ZAPT2 correlation energy [au]: -0.240431205453
146 ZAPT2 energy [au]: -76.293109218100
147
148 Value of the MolecularEnergy: -76.2931092181
149
150 MBPT2:
151 Function Parameters:
152 value_accuracy = 6.438663e-07 (1.000000e-06) (computed)
153 gradient_accuracy = 0.000000e+00 (1.000000e-06)
154 hessian_accuracy = 0.000000e+00 (1.000000e-04)
155
156 Molecular Coordinates:
157 IntMolecularCoor Parameters:
158 update_bmat = no
159 scale_bonds = 1
160 scale_bends = 1
161 scale_tors = 1
162 scale_outs = 1
163 symmetry_tolerance = 1.000000e-05
164 simple_tolerance = 1.000000e-03
165 coordinate_tolerance = 1.000000e-07
166 have_fixed_values = 0
167 max_update_steps = 100
168 max_update_disp = 0.500000
169 have_fixed_values = 0
170
171 Molecular formula: H2O
172 molecule<Molecule>: (
173 symmetry = c2v
174 unit = "angstrom"
175 { n atoms geometry }={
176 1 O [ 0.0000000000 0.0000000000 0.3700000000]
177 2 H [ 0.7800000000 0.0000000000 -0.1800000000]
178 3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
179 }
180 )
181 Atomic Masses:
182 15.99491 1.00783 1.00783
183
184 Bonds:
185 STRE s1 0.95441 1 2 O-H
186 STRE s2 0.95441 1 3 O-H
187 Bends:
188 BEND b1 109.62251 2 1 3 H-O-H
189
190 SymmMolecularCoor Parameters:
191 change_coordinates = no
192 transform_hessian = yes
193 max_kappa2 = 10.000000
194
195 GaussianBasisSet:
196 nbasis = 36
197 nshell = 16
198 nprim = 27
199 name = "6-311++G**"
200 Reference Wavefunction:
201 Function Parameters:
202 value_accuracy = 6.438663e-09 (1.000000e-08) (computed)
203 gradient_accuracy = 0.000000e+00 (1.000000e-06)
204 hessian_accuracy = 0.000000e+00 (1.000000e-04)
205
206 Molecule:
207 Molecular formula: H2O
208 molecule<Molecule>: (
209 symmetry = c2v
210 unit = "angstrom"
211 { n atoms geometry }={
212 1 O [ 0.0000000000 0.0000000000 0.3700000000]
213 2 H [ 0.7800000000 0.0000000000 -0.1800000000]
214 3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
215 }
216 )
217 Atomic Masses:
218 15.99491 1.00783 1.00783
219
220 GaussianBasisSet:
221 nbasis = 36
222 nshell = 16
223 nprim = 27
224 name = "6-311++G**"
225 SCF Parameters:
226 maxiter = 40
227 density_reset_frequency = 10
228 level_shift = 0.000000
229
230 CLSCF Parameters:
231 charge = 0
232 ndocc = 5
233 docc = [ 3 0 1 1 ]
234
235
236 The following keywords in "orthog_h2omp2v1006311ppgssc2vt0gs.in" were ignored:
237 mpqc:mole:reference:guess_wavefunction:multiplicity
238 mpqc:mole:reference:multiplicity
239
240 CPU Wall
241mpqc: 1.05 1.06
242 calc: 0.86 0.85
243 4. quart. tr.: 0.00 0.00
244 bcast0 socc_sum: 0.00 0.00
245 RS loop: 0.35 0.35
246 2. quart. tr.: 0.04 0.03
247 3. quart. tr.: 0.01 0.01
248 PQ loop: 0.27 0.29
249 bzerofast trans_int1: 0.01 0.00
250 bzerofast trans_int2: 0.00 0.01
251 sum int: 0.01 0.00
252 collect: 0.00 0.00
253 compute ecorr: 0.00 0.00
254 vector: 0.48 0.47
255 density: 0.01 0.01
256 evals: 0.00 0.01
257 extrap: 0.02 0.02
258 fock: 0.41 0.41
259 accum: 0.00 0.00
260 ao_gmat: 0.26 0.27
261 start thread: 0.26 0.25
262 stop thread: 0.00 0.01
263 init pmax: 0.00 0.00
264 local data: 0.00 0.00
265 setup: 0.07 0.06
266 sum: 0.00 0.00
267 symm: 0.07 0.07
268 input: 0.19 0.20
269 vector: 0.04 0.04
270 density: 0.01 0.00
271 evals: 0.01 0.00
272 extrap: 0.01 0.01
273 fock: 0.00 0.02
274 accum: 0.00 0.00
275 ao_gmat: 0.00 0.01
276 start thread: 0.00 0.00
277 stop thread: 0.00 0.00
278 init pmax: 0.00 0.00
279 local data: 0.00 0.00
280 setup: 0.00 0.01
281 sum: 0.00 0.00
282 symm: 0.00 0.01
283
284 End Time: Sat Apr 6 14:15:20 2002
285
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