source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/symm1_c2h2mp222sto3gc1.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: 13.7 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 14:16:21 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 8 coordinates.
16 Forming optimization coordinates:
17 SymmMolecularCoor::form_variable_coordinates()
18 expected 6 coordinates
19 found 2 variable coordinates
20 found 0 constant coordinates
21 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.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 docc = [ 7 ]
27 nbasis = 12
28
29 CLSCF::init: total charge = 0
30
31 docc = [ 7 ]
32 nbasis = 12
33 Using symmetric orthogonalization.
34 n(SO): 12
35 Maximum orthogonalization residual = 2.07122
36 Minimum orthogonalization residual = 0.115954
37
38 Molecular formula C2H2
39
40 MPQC options:
41 matrixkit = <ReplSCMatrixKit>
42 filename = symm1_c2h2mp222sto3gc1
43 restart_file = symm1_c2h2mp222sto3gc1.ckpt
44 restart = no
45 checkpoint = no
46 savestate = no
47 do_energy = yes
48 do_gradient = yes
49 optimize = no
50 write_pdb = no
51 print_mole = yes
52 print_timings = yes
53
54 Entered memgrp based MP2 routine
55 nproc = 1
56 Memory available per node: 32000000 Bytes
57 Static memory used per node: 3872 Bytes
58 Total memory used per node: 64512 Bytes
59 Memory required for one pass: 64512 Bytes
60 Minimum memory required: 19584 Bytes
61 Batch size: 5
62 npass rest nbasis nshell nfuncmax
63 1 0 12 6 4
64 nocc nvir nfzc nfzv
65 7 5 2 2
66
67 SCF::compute: energy accuracy = 1.0000000e-08
68
69 integral intermediate storage = 52090 bytes
70 integral cache = 31946662 bytes
71 Using symmetric orthogonalization.
72 n(SO): 12
73 Maximum orthogonalization residual = 2.07122
74 Minimum orthogonalization residual = 0.115954
75 Using guess wavefunction as starting vector
76
77 SCF::compute: energy accuracy = 1.0000000e-06
78
79 integral intermediate storage = 52090 bytes
80 integral cache = 31946662 bytes
81 Starting from core Hamiltonian guess
82
83 nuclear repulsion energy = 25.3653876497
84
85 4411 integrals
86 iter 1 energy = -75.7984057530 delta = 4.47931e-01
87 4491 integrals
88 iter 2 energy = -75.8545168491 delta = 5.31831e-02
89 4407 integrals
90 iter 3 energy = -75.8559621390 delta = 1.02579e-02
91 4501 integrals
92 iter 4 energy = -75.8559903503 delta = 1.56451e-03
93 4502 integrals
94 iter 5 energy = -75.8559904608 delta = 9.04929e-05
95 4503 integrals
96 iter 6 energy = -75.8559904689 delta = 3.78682e-06
97
98 HOMO is 7 A = -0.366169
99 LUMO is 8 A = 0.414674
100
101 total scf energy = -75.8559904689
102
103 nuclear repulsion energy = 25.3653876497
104
105 4411 integrals
106 iter 1 energy = -75.8560168042 delta = 4.46668e-01
107 4503 integrals
108 iter 2 energy = -75.8559904673 delta = 6.14643e-06
109 4462 integrals
110 iter 3 energy = -75.8559904683 delta = 2.78569e-06
111 4407 integrals
112 iter 4 energy = -75.8559904681 delta = 1.17537e-06
113 4503 integrals
114 iter 5 energy = -75.8559904688 delta = 5.91778e-07
115 4489 integrals
116 iter 6 energy = -75.8559904689 delta = 1.60219e-06
117
118 HOMO is 7 A = -0.366169
119 LUMO is 8 A = 0.414674
120
121 total scf energy = -75.8559904689
122 NOTE: There are degenerate orbitals within an irrep. This will make
123 some diagnostics, such as the largest amplitude, nonunique.
124
125 WARNING: MBPT2: gap between frozen and active virtual orbitals is 0.157979 au
126
127
128 Memory used for integral intermediates: 155294 Bytes
129 Memory used for integral storage: 15893969 Bytes
130 Size of global distributed array: 40320 Bytes
131 Beginning pass 1
132 Begin loop over shells (erep, 1.+2. q.t.)
133 working on shell pair ( 0 0), 10.0% complete
134 working on shell pair ( 1 1), 20.0% complete
135 working on shell pair ( 2 1), 30.0% complete
136 working on shell pair ( 3 0), 40.0% complete
137 working on shell pair ( 3 2), 50.0% complete
138 working on shell pair ( 4 0), 60.0% complete
139 working on shell pair ( 4 2), 70.0% complete
140 working on shell pair ( 4 4), 80.0% complete
141 working on shell pair ( 5 1), 90.0% complete
142 working on shell pair ( 5 3), 100.0% complete
143 working on shell pair ( 5 5), 110.0% complete
144 End of loop over shells
145 Begin third q.t.
146 End of third q.t.
147 Begin fourth q.t.
148 End of fourth q.t.
149 Begin third and fourth q.b.t.
150 working on shell pair ( 0 0), 10.0% complete
151 working on shell pair ( 1 1), 20.0% complete
152 working on shell pair ( 2 1), 30.0% complete
153 working on shell pair ( 3 0), 40.0% complete
154 working on shell pair ( 3 2), 50.0% complete
155 working on shell pair ( 4 0), 60.0% complete
156 working on shell pair ( 4 2), 70.0% complete
157 working on shell pair ( 4 4), 80.0% complete
158 working on shell pair ( 5 1), 90.0% complete
159 working on shell pair ( 5 3), 100.0% complete
160 working on shell pair ( 5 5), 110.0% complete
161 End of third and fourth q.b.t.
162 Done with pass 1
163
164 Largest first order coefficients (unique):
165 1 -0.09944103 6 A 6 A -> 9 A 9 A (+-+-)
166 2 -0.09944103 7 A 7 A -> 8 A 8 A (+-+-)
167 3 -0.07823919 7 A 6 A -> 8 A 9 A (+-+-)
168 4 0.07021733 7 A 6 A -> 9 A 8 A (++++)
169 5 -0.03040342 6 A 3 A -> 9 A 10 A (+-+-)
170 6 -0.03040342 7 A 3 A -> 8 A 10 A (+-+-)
171 7 -0.02940460 4 A 4 A -> 10 A 10 A (+-+-)
172 8 -0.02415790 5 A 5 A -> 10 A 10 A (+-+-)
173 9 -0.01863093 4 A 4 A -> 8 A 8 A (+-+-)
174 10 -0.01863093 4 A 4 A -> 9 A 9 A (+-+-)
175
176 RHF energy [au]: -75.855990468861
177 MP2 correlation energy [au]: -0.091942607184
178 MP2 energy [au]: -75.947933076045
179
180 D1(MP2) = 0.00242479
181 S2 matrix 1-norm = 0.00242479
182 S2 matrix inf-norm = 0.00242479
183 S2 diagnostic = 0.00076679
184
185 Largest S2 values (unique determinants):
186 1 -0.00242479 4 A -> 10 A
187 2 -0.00000000 3 A -> 10 A
188 3 0.00000000 5 A -> 10 A
189 4 0.00000000 6 A -> 9 A
190 5 -0.00000000 6 A -> 8 A
191 6 -0.00000000 6 A -> 10 A
192 7 0.00000000 7 A -> 8 A
193 8 0.00000000 7 A -> 10 A
194 9 -0.00000000 7 A -> 9 A
195 10 -0.00000000 3 A -> 9 A
196
197 D2(MP1) = 0.13806799
198
199 CPHF: iter = 1 rms(P) = 0.0011150337 eps = 0.0000000100
200 CPHF: iter = 2 rms(P) = 0.0000504728 eps = 0.0000000100
201 CPHF: iter = 3 rms(P) = 0.0000013785 eps = 0.0000000100
202 CPHF: iter = 4 rms(P) = 0.0000000625 eps = 0.0000000100
203 CPHF: iter = 5 rms(P) = 0.0000000009 eps = 0.0000000100
204
205 Total MP2 gradient [au]:
206 1 H 0.0000000000 0.0000000000 0.0065269890
207 2 C 0.0000000000 -0.0000000000 -0.1363703056
208 3 C -0.0000000000 0.0000000000 0.1363703056
209 4 H -0.0000000000 0.0000000000 -0.0065269890
210
211 Value of the MolecularEnergy: -75.9479330760
212
213
214 Gradient of the MolecularEnergy:
215 1 -0.0983400787
216 2 -0.0852861007
217
218 MBPT2:
219 Function Parameters:
220 value_accuracy = 6.401691e-08 (1.000000e-06) (computed)
221 gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
222 hessian_accuracy = 0.000000e+00 (1.000000e-04)
223
224 Molecular Coordinates:
225 IntMolecularCoor Parameters:
226 update_bmat = no
227 scale_bonds = 1.0000000000
228 scale_bends = 1.0000000000
229 scale_tors = 1.0000000000
230 scale_outs = 1.0000000000
231 symmetry_tolerance = 1.000000e-05
232 simple_tolerance = 1.000000e-03
233 coordinate_tolerance = 1.000000e-07
234 have_fixed_values = 0
235 max_update_steps = 100
236 max_update_disp = 0.500000
237 have_fixed_values = 0
238
239 Molecular formula: C2H2
240 molecule<Molecule>: (
241 symmetry = c1
242 unit = "angstrom"
243 { n atoms geometry }={
244 1 H [ 0.0000000000 0.0000000000 1.6500000000]
245 2 C [ 0.0000000000 0.0000000000 0.5800000000]
246 3 C [ 0.0000000000 0.0000000000 -0.5800000000]
247 4 H [ 0.0000000000 0.0000000000 -1.6500000000]
248 }
249 )
250 Atomic Masses:
251 1.00783 12.00000 12.00000 1.00783
252
253 Bonds:
254 STRE s1 1.07000 1 2 H-C
255 STRE s2 1.16000 2 3 C-C
256 STRE s3 1.07000 3 4 C-H
257 Bends:
258 LINIP b1 0.00000 1 2 3 H-C-C
259 LINOP b2 0.00000 1 2 3 H-C-C
260 LINIP b3 0.00000 2 3 4 C-C-H
261 LINOP b4 0.00000 2 3 4 C-C-H
262 Torsions:
263 STOR st1 -0.00000 1 2 3 4 H-C-C-H
264
265 SymmMolecularCoor Parameters:
266 change_coordinates = no
267 transform_hessian = yes
268 max_kappa2 = 10.000000
269
270 GaussianBasisSet:
271 nbasis = 12
272 nshell = 6
273 nprim = 18
274 name = "STO-3G"
275 Reference Wavefunction:
276 Function Parameters:
277 value_accuracy = 6.401691e-10 (1.000000e-08) (computed)
278 gradient_accuracy = 0.000000e+00 (1.000000e-06)
279 hessian_accuracy = 0.000000e+00 (1.000000e-04)
280
281 Molecule:
282 Molecular formula: C2H2
283 molecule<Molecule>: (
284 symmetry = c1
285 unit = "angstrom"
286 { n atoms geometry }={
287 1 H [ 0.0000000000 0.0000000000 1.6500000000]
288 2 C [ 0.0000000000 0.0000000000 0.5800000000]
289 3 C [ 0.0000000000 0.0000000000 -0.5800000000]
290 4 H [ 0.0000000000 0.0000000000 -1.6500000000]
291 }
292 )
293 Atomic Masses:
294 1.00783 12.00000 12.00000 1.00783
295
296 GaussianBasisSet:
297 nbasis = 12
298 nshell = 6
299 nprim = 18
300 name = "STO-3G"
301 SCF Parameters:
302 maxiter = 40
303 density_reset_frequency = 10
304 level_shift = 0.000000
305
306 CLSCF Parameters:
307 charge = 0.0000000000
308 ndocc = 7
309 docc = [ 7 ]
310
311
312 The following keywords in "symm1_c2h2mp222sto3gc1.in" were ignored:
313 mpqc:mole:reference:guess_wavefunction:multiplicity
314 mpqc:mole:reference:multiplicity
315
316 CPU Wall
317mpqc: 0.45 0.48
318 calc: 0.31 0.34
319 mp2-mem: 0.31 0.34
320 Laj: 0.02 0.02
321 make_gmat for Laj: 0.01 0.02
322 gmat: 0.01 0.02
323 Pab and Wab: 0.00 0.00
324 Pkj and Wkj: 0.01 0.00
325 make_gmat for Wkj: 0.00 0.00
326 gmat: 0.00 0.00
327 cphf: 0.00 0.01
328 gmat: 0.00 0.00
329 hcore contrib.: 0.01 0.01
330 mp2 passes: 0.07 0.08
331 1. q.b.t.: 0.00 0.00
332 2. q.b.t.: 0.00 0.00
333 3. q.t.: 0.00 0.00
334 3.qbt+4.qbt+non-sep contrib.: 0.04 0.05
335 4. q.t.: 0.00 0.00
336 Pab and Wab: 0.00 0.00
337 Pkj and Wkj: 0.00 0.00
338 Waj and Laj: 0.00 0.00
339 compute ecorr: 0.00 0.00
340 divide (ia|jb)'s: 0.00 0.00
341 erep+1.qt+2.qt: 0.03 0.03
342 overlap contrib.: 0.01 0.00
343 sep 2PDM contrib.: 0.04 0.04
344 vector: 0.08 0.09
345 density: 0.00 0.00
346 evals: 0.01 0.00
347 extrap: 0.00 0.00
348 fock: 0.01 0.02
349 accum: 0.00 0.00
350 ao_gmat: 0.01 0.02
351 start thread: 0.01 0.02
352 stop thread: 0.00 0.00
353 init pmax: 0.00 0.00
354 local data: 0.00 0.00
355 setup: 0.00 0.00
356 sum: 0.00 0.00
357 symm: 0.00 0.00
358 vector: 0.05 0.05
359 density: 0.00 0.00
360 evals: 0.02 0.00
361 extrap: 0.00 0.00
362 fock: 0.01 0.02
363 accum: 0.00 0.00
364 ao_gmat: 0.01 0.02
365 start thread: 0.01 0.02
366 stop thread: 0.00 0.00
367 init pmax: 0.00 0.00
368 local data: 0.00 0.00
369 setup: 0.00 0.00
370 sum: 0.00 0.00
371 symm: 0.00 0.00
372 input: 0.14 0.13
373
374 End Time: Sat Apr 6 14:16:22 2002
375
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