source: ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OMP2INPUTS/h2omp2_mp200631gsc2vopt.out@ 86fb69

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_ChronosMutex Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion GeometryObjects Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction Subpackage_levmar Subpackage_vmg ThirdParty_MPQC_rebuilt_buildsystem TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since 86fb69 was 398fcd, checked in by Frederik Heber <heber@…>, 8 years ago

Converted validate subfolder into autotest suite.

  • so long only for target check0.
  • Property mode set to 100644
File size: 42.0 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 13:35:47 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/6-31gS.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 = 1.9104
31 Minimum orthogonalization residual = 0.344888
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 = 9.1571164588
44
45 565 integrals
46 iter 1 energy = -74.6468200575 delta = 7.47315e-01
47 565 integrals
48 iter 2 energy = -74.9403205745 delta = 2.28186e-01
49 565 integrals
50 iter 3 energy = -74.9595588694 delta = 6.73664e-02
51 565 integrals
52 iter 4 energy = -74.9606496999 delta = 1.99313e-02
53 565 integrals
54 iter 5 energy = -74.9607021286 delta = 4.63824e-03
55 565 integrals
56 iter 6 energy = -74.9607024815 delta = 3.51696e-04
57 565 integrals
58 iter 7 energy = -74.9607024827 delta = 2.28520e-05
59
60 HOMO is 1 B2 = -0.386942
61 LUMO is 4 A1 = 0.592900
62
63 total scf energy = -74.9607024827
64
65 Projecting the guess density.
66
67 The number of electrons in the guess density = 10
68 Using symmetric orthogonalization.
69 n(SO): 10 1 5 3
70 Maximum orthogonalization residual = 4.65234
71 Minimum orthogonalization residual = 0.0224451
72 The number of electrons in the projected density = 9.95775
73
74 docc = [ 3 0 1 1 ]
75 nbasis = 19
76
77 Molecular formula H2O
78
79 MPQC options:
80 matrixkit = <ReplSCMatrixKit>
81 filename = h2omp2_mp200631gsc2vopt
82 restart_file = h2omp2_mp200631gsc2vopt.ckpt
83 restart = no
84 checkpoint = no
85 savestate = no
86 do_energy = yes
87 do_gradient = no
88 optimize = yes
89 write_pdb = no
90 print_mole = yes
91 print_timings = yes
92
93 Entered memgrp based MP2 routine
94 nproc = 1
95 Memory available per node: 32000000 Bytes
96 Static memory used per node: 9736 Bytes
97 Total memory used per node: 159064 Bytes
98 Memory required for one pass: 159064 Bytes
99 Minimum memory required: 56920 Bytes
100 Batch size: 5
101 npass rest nbasis nshell nfuncmax
102 1 0 19 8 6
103 nocc nvir nfzc nfzv
104 5 14 0 0
105
106 SCF::compute: energy accuracy = 1.0000000e-08
107
108 integral intermediate storage = 236328 bytes
109 integral cache = 31760632 bytes
110 nuclear repulsion energy = 9.1571164588
111
112 19108 integrals
113 iter 1 energy = -75.8312052141 delta = 2.13006e-01
114 19108 integrals
115 iter 2 energy = -75.9878207300 delta = 5.78322e-02
116 19108 integrals
117 iter 3 energy = -76.0050760043 delta = 1.50303e-02
118 19108 integrals
119 iter 4 energy = -76.0095370808 delta = 6.94368e-03
120 19108 integrals
121 iter 5 energy = -76.0098496950 delta = 2.33236e-03
122 19108 integrals
123 iter 6 energy = -76.0098614083 delta = 5.22468e-04
124 19108 integrals
125 iter 7 energy = -76.0098615983 delta = 5.73966e-05
126 19108 integrals
127 iter 8 energy = -76.0098616150 delta = 1.91130e-05
128 19108 integrals
129 iter 9 energy = -76.0098616160 delta = 4.72657e-06
130 19108 integrals
131 iter 10 energy = -76.0098616161 delta = 1.30723e-06
132 19108 integrals
133 iter 11 energy = -76.0098616161 delta = 1.40231e-07
134 19108 integrals
135 iter 12 energy = -76.0098616161 delta = 2.86889e-08
136
137 HOMO is 1 B2 = -0.495585
138 LUMO is 4 A1 = 0.210597
139
140 total scf energy = -76.0098616161
141
142 Memory used for integral intermediates: 823288 Bytes
143 Memory used for integral storage: 15518560 Bytes
144 Size of global distributed array: 72200 Bytes
145 Beginning pass 1
146 Begin loop over shells (erep, 1.+2. q.t.)
147 working on shell pair ( 0 0), 5.6% complete
148 working on shell pair ( 1 1), 11.1% complete
149 working on shell pair ( 2 1), 16.7% complete
150 working on shell pair ( 3 0), 22.2% complete
151 working on shell pair ( 3 2), 27.8% complete
152 working on shell pair ( 4 0), 33.3% complete
153 working on shell pair ( 4 2), 38.9% complete
154 working on shell pair ( 4 4), 44.4% complete
155 working on shell pair ( 5 1), 50.0% complete
156 working on shell pair ( 5 3), 55.6% complete
157 working on shell pair ( 5 5), 61.1% complete
158 working on shell pair ( 6 1), 66.7% complete
159 working on shell pair ( 6 3), 72.2% complete
160 working on shell pair ( 6 5), 77.8% complete
161 working on shell pair ( 7 0), 83.3% complete
162 working on shell pair ( 7 2), 88.9% complete
163 working on shell pair ( 7 4), 94.4% complete
164 working on shell pair ( 7 6), 100.0% complete
165 End of loop over shells
166 Begin third q.t.
167 End of third q.t.
168 Begin fourth q.t.
169 End of fourth q.t.
170 Begin third and fourth q.b.t.
171 working on shell pair ( 0 0), 5.6% complete
172 working on shell pair ( 1 1), 11.1% complete
173 working on shell pair ( 2 1), 16.7% complete
174 working on shell pair ( 3 0), 22.2% complete
175 working on shell pair ( 3 2), 27.8% complete
176 working on shell pair ( 4 0), 33.3% complete
177 working on shell pair ( 4 2), 38.9% complete
178 working on shell pair ( 4 4), 44.4% complete
179 working on shell pair ( 5 1), 50.0% complete
180 working on shell pair ( 5 3), 55.6% complete
181 working on shell pair ( 5 5), 61.1% complete
182 working on shell pair ( 6 1), 66.7% complete
183 working on shell pair ( 6 3), 72.2% complete
184 working on shell pair ( 6 5), 77.8% complete
185 working on shell pair ( 7 0), 83.3% complete
186 working on shell pair ( 7 2), 88.9% complete
187 working on shell pair ( 7 4), 94.4% complete
188 working on shell pair ( 7 6), 100.0% complete
189 End of third and fourth q.b.t.
190 Done with pass 1
191
192 Largest first order coefficients (unique):
193 1 -0.04780278 1 B2 1 B2 -> 2 B2 2 B2 (+-+-)
194 2 -0.03776445 3 A1 3 A1 -> 6 A1 6 A1 (+-+-)
195 3 -0.03250484 1 B1 1 B1 -> 2 B1 2 B1 (+-+-)
196 4 -0.03197563 1 B2 3 A1 -> 2 B2 6 A1 (+-+-)
197 5 -0.02778214 1 B2 3 A1 -> 2 B2 6 A1 (++++)
198 6 -0.02666217 1 B2 1 B1 -> 2 B2 4 B1 (+-+-)
199 7 -0.02637247 1 B1 1 B1 -> 4 B1 4 B1 (+-+-)
200 8 -0.02546470 1 B2 1 B1 -> 2 B2 2 B1 (+-+-)
201 9 -0.02386922 3 A1 1 B1 -> 6 A1 4 B1 (+-+-)
202 10 -0.02362178 1 B1 1 B1 -> 3 B1 3 B1 (+-+-)
203
204 RHF energy [au]: -76.009861616070
205 MP2 correlation energy [au]: -0.188525760827
206 MP2 energy [au]: -76.198387376897
207
208 D1(MP2) = 0.00737209
209 S2 matrix 1-norm = 0.00798077
210 S2 matrix inf-norm = 0.01368068
211 S2 diagnostic = 0.00398187
212
213 Largest S2 values (unique determinants):
214 1 0.00573256 3 A1 -> 4 A1
215 2 0.00560953 1 B2 -> 2 B2
216 3 -0.00531858 1 B1 -> 4 B1
217 4 0.00397797 1 B1 -> 2 B1
218 5 0.00321923 2 A1 -> 6 A1
219 6 -0.00275147 1 B1 -> 5 B1
220 7 0.00242921 2 A1 -> 10 A1
221 8 0.00238803 3 A1 -> 5 A1
222 9 0.00221104 3 A1 -> 9 A1
223 10 -0.00212545 2 A1 -> 4 A1
224
225 D2(MP1) = 0.10578693
226
227 CPHF: iter = 1 rms(P) = 0.0037702494 eps = 0.0000000100
228 CPHF: iter = 2 rms(P) = 0.0015506098 eps = 0.0000000100
229 CPHF: iter = 3 rms(P) = 0.0002023687 eps = 0.0000000100
230 CPHF: iter = 4 rms(P) = 0.0000298944 eps = 0.0000000100
231 CPHF: iter = 5 rms(P) = 0.0000057947 eps = 0.0000000100
232 CPHF: iter = 6 rms(P) = 0.0000006058 eps = 0.0000000100
233 CPHF: iter = 7 rms(P) = 0.0000000368 eps = 0.0000000100
234 CPHF: iter = 8 rms(P) = 0.0000000028 eps = 0.0000000100
235
236 Total MP2 gradient [au]:
237 1 O -0.0000000000 -0.0000000000 -0.0207246060
238 2 H 0.0003319852 -0.0000000000 0.0103623030
239 3 H -0.0003319852 0.0000000000 0.0103623030
240
241 Max Gradient : 0.0207246060 0.0001000000 no
242 Max Displacement : 0.0347204746 0.0001000000 no
243 Gradient*Displace: 0.0010915268 0.0001000000 no
244
245 taking step of size 0.062236
246
247 MBPT2: changing atomic coordinates:
248 Molecular formula: H2O
249 molecule<Molecule>: (
250 symmetry = c2v
251 unit = "angstrom"
252 { n atoms geometry }={
253 1 O [ 0.0000000000 -0.0000000000 0.3877462293]
254 2 H [ 0.7742729108 0.0000000000 -0.1938731146]
255 3 H [ -0.7742729108 -0.0000000000 -0.1938731146]
256 }
257 )
258 Atomic Masses:
259 15.99491 1.00783 1.00783
260 Using symmetric orthogonalization.
261 n(SO): 10 1 5 3
262 Maximum orthogonalization residual = 4.64428
263 Minimum orthogonalization residual = 0.0227146
264
265 Entered memgrp based MP2 routine
266 nproc = 1
267 Memory available per node: 32000000 Bytes
268 Static memory used per node: 9736 Bytes
269 Total memory used per node: 159064 Bytes
270 Memory required for one pass: 159064 Bytes
271 Minimum memory required: 56920 Bytes
272 Batch size: 5
273 npass rest nbasis nshell nfuncmax
274 1 0 19 8 6
275 nocc nvir nfzc nfzv
276 5 14 0 0
277
278 SCF::compute: energy accuracy = 1.0000000e-08
279
280 integral intermediate storage = 236328 bytes
281 integral cache = 31760632 bytes
282 nuclear repulsion energy = 9.0849321825
283
284 Using symmetric orthogonalization.
285 n(SO): 10 1 5 3
286 Maximum orthogonalization residual = 4.64428
287 Minimum orthogonalization residual = 0.0227146
288 19108 integrals
289 iter 1 energy = -76.0091016159 delta = 2.09272e-01
290 19108 integrals
291 iter 2 energy = -76.0097358992 delta = 4.05826e-03
292 19108 integrals
293 iter 3 energy = -76.0097808564 delta = 9.80788e-04
294 19108 integrals
295 iter 4 energy = -76.0097895664 delta = 3.39084e-04
296 19108 integrals
297 iter 5 energy = -76.0097913305 delta = 1.73744e-04
298 19108 integrals
299 iter 6 energy = -76.0097915406 delta = 8.18465e-05
300 19108 integrals
301 iter 7 energy = -76.0097915419 delta = 5.77517e-06
302 19108 integrals
303 iter 8 energy = -76.0097915419 delta = 1.04984e-06
304 19108 integrals
305 iter 9 energy = -76.0097915419 delta = 1.44834e-07
306 19108 integrals
307 iter 10 energy = -76.0097915419 delta = 5.08161e-08
308 19108 integrals
309 iter 11 energy = -76.0097915419 delta = 1.13789e-08
310
311 HOMO is 1 B2 = -0.496446
312 LUMO is 4 A1 = 0.208491
313
314 total scf energy = -76.0097915419
315
316 Memory used for integral intermediates: 823288 Bytes
317 Memory used for integral storage: 15518560 Bytes
318 Size of global distributed array: 72200 Bytes
319 Beginning pass 1
320 Begin loop over shells (erep, 1.+2. q.t.)
321 working on shell pair ( 0 0), 5.6% complete
322 working on shell pair ( 1 1), 11.1% complete
323 working on shell pair ( 2 1), 16.7% complete
324 working on shell pair ( 3 0), 22.2% complete
325 working on shell pair ( 3 2), 27.8% complete
326 working on shell pair ( 4 0), 33.3% complete
327 working on shell pair ( 4 2), 38.9% complete
328 working on shell pair ( 4 4), 44.4% complete
329 working on shell pair ( 5 1), 50.0% complete
330 working on shell pair ( 5 3), 55.6% complete
331 working on shell pair ( 5 5), 61.1% complete
332 working on shell pair ( 6 1), 66.7% complete
333 working on shell pair ( 6 3), 72.2% complete
334 working on shell pair ( 6 5), 77.8% complete
335 working on shell pair ( 7 0), 83.3% complete
336 working on shell pair ( 7 2), 88.9% complete
337 working on shell pair ( 7 4), 94.4% complete
338 working on shell pair ( 7 6), 100.0% complete
339 End of loop over shells
340 Begin third q.t.
341 End of third q.t.
342 Begin fourth q.t.
343 End of fourth q.t.
344 Begin third and fourth q.b.t.
345 working on shell pair ( 0 0), 5.6% complete
346 working on shell pair ( 1 1), 11.1% complete
347 working on shell pair ( 2 1), 16.7% complete
348 working on shell pair ( 3 0), 22.2% complete
349 working on shell pair ( 3 2), 27.8% complete
350 working on shell pair ( 4 0), 33.3% complete
351 working on shell pair ( 4 2), 38.9% complete
352 working on shell pair ( 4 4), 44.4% complete
353 working on shell pair ( 5 1), 50.0% complete
354 working on shell pair ( 5 3), 55.6% complete
355 working on shell pair ( 5 5), 61.1% complete
356 working on shell pair ( 6 1), 66.7% complete
357 working on shell pair ( 6 3), 72.2% complete
358 working on shell pair ( 6 5), 77.8% complete
359 working on shell pair ( 7 0), 83.3% complete
360 working on shell pair ( 7 2), 88.9% complete
361 working on shell pair ( 7 4), 94.4% complete
362 working on shell pair ( 7 6), 100.0% complete
363 End of third and fourth q.b.t.
364 Done with pass 1
365
366 Largest first order coefficients (unique):
367 1 -0.04778740 1 B2 1 B2 -> 2 B2 2 B2 (+-+-)
368 2 -0.03565156 3 A1 3 A1 -> 6 A1 6 A1 (+-+-)
369 3 -0.03395513 1 B1 1 B1 -> 2 B1 2 B1 (+-+-)
370 4 -0.03072605 1 B2 3 A1 -> 2 B2 6 A1 (+-+-)
371 5 -0.02702190 1 B2 3 A1 -> 2 B2 6 A1 (++++)
372 6 -0.02672551 1 B2 1 B1 -> 2 B2 4 B1 (+-+-)
373 7 -0.02642033 1 B1 1 B1 -> 4 B1 4 B1 (+-+-)
374 8 -0.02583329 1 B2 1 B1 -> 2 B2 2 B1 (+-+-)
375 9 -0.02393061 1 B1 1 B1 -> 3 B1 3 B1 (+-+-)
376 10 -0.02340267 3 A1 1 B1 -> 6 A1 4 B1 (+-+-)
377
378 RHF energy [au]: -76.009791541932
379 MP2 correlation energy [au]: -0.189323727023
380 MP2 energy [au]: -76.199115268956
381
382 D1(MP2) = 0.00756254
383 S2 matrix 1-norm = 0.00793847
384 S2 matrix inf-norm = 0.01396924
385 S2 diagnostic = 0.00407245
386
387 Largest S2 values (unique determinants):
388 1 0.00598075 3 A1 -> 4 A1
389 2 0.00569183 1 B2 -> 2 B2
390 3 -0.00555583 1 B1 -> 4 B1
391 4 0.00394530 1 B1 -> 2 B1
392 5 -0.00320768 2 A1 -> 6 A1
393 6 -0.00285750 1 B1 -> 5 B1
394 7 0.00243647 3 A1 -> 5 A1
395 8 -0.00242543 2 A1 -> 10 A1
396 9 0.00230521 3 A1 -> 9 A1
397 10 0.00195972 3 A1 -> 7 A1
398
399 D2(MP1) = 0.10696770
400
401 CPHF: iter = 1 rms(P) = 0.0037176764 eps = 0.0000000100
402 CPHF: iter = 2 rms(P) = 0.0015435126 eps = 0.0000000100
403 CPHF: iter = 3 rms(P) = 0.0002142555 eps = 0.0000000100
404 CPHF: iter = 4 rms(P) = 0.0000317702 eps = 0.0000000100
405 CPHF: iter = 5 rms(P) = 0.0000060534 eps = 0.0000000100
406 CPHF: iter = 6 rms(P) = 0.0000006645 eps = 0.0000000100
407 CPHF: iter = 7 rms(P) = 0.0000000403 eps = 0.0000000100
408 CPHF: iter = 8 rms(P) = 0.0000000030 eps = 0.0000000100
409
410 Total MP2 gradient [au]:
411 1 O -0.0000000000 -0.0000000000 -0.0046910521
412 2 H 0.0030364538 -0.0000000000 0.0023455261
413 3 H -0.0030364538 0.0000000000 0.0023455261
414
415 Max Gradient : 0.0046910521 0.0001000000 no
416 Max Displacement : 0.0264370937 0.0001000000 no
417 Gradient*Displace: 0.0003033755 0.0001000000 no
418
419 taking step of size 0.044151
420
421 MBPT2: changing atomic coordinates:
422 Molecular formula: H2O
423 molecule<Molecule>: (
424 symmetry = c2v
425 unit = "angstrom"
426 { n atoms geometry }={
427 1 O [ -0.0000000000 0.0000000000 0.3984872419]
428 2 H [ 0.7602830022 0.0000000000 -0.1992436209]
429 3 H [ -0.7602830022 -0.0000000000 -0.1992436209]
430 }
431 )
432 Atomic Masses:
433 15.99491 1.00783 1.00783
434 Using symmetric orthogonalization.
435 n(SO): 10 1 5 3
436 Maximum orthogonalization residual = 4.65624
437 Minimum orthogonalization residual = 0.0226461
438
439 Entered memgrp based MP2 routine
440 nproc = 1
441 Memory available per node: 32000000 Bytes
442 Static memory used per node: 9736 Bytes
443 Total memory used per node: 159064 Bytes
444 Memory required for one pass: 159064 Bytes
445 Minimum memory required: 56920 Bytes
446 Batch size: 5
447 npass rest nbasis nshell nfuncmax
448 1 0 19 8 6
449 nocc nvir nfzc nfzv
450 5 14 0 0
451
452 SCF::compute: energy accuracy = 1.0000000e-08
453
454 integral intermediate storage = 236328 bytes
455 integral cache = 31760632 bytes
456 nuclear repulsion energy = 9.1027440947
457
458 Using symmetric orthogonalization.
459 n(SO): 10 1 5 3
460 Maximum orthogonalization residual = 4.65624
461 Minimum orthogonalization residual = 0.0226461
462 19108 integrals
463 iter 1 energy = -76.0096154974 delta = 2.09660e-01
464 19108 integrals
465 iter 2 energy = -76.0098888973 delta = 2.18813e-03
466 19108 integrals
467 iter 3 energy = -76.0099022964 delta = 5.18466e-04
468 19108 integrals
469 iter 4 energy = -76.0099034611 delta = 1.33506e-04
470 19108 integrals
471 iter 5 energy = -76.0099037293 delta = 5.55319e-05
472 19108 integrals
473 iter 6 energy = -76.0099038024 delta = 4.87849e-05
474 19108 integrals
475 iter 7 energy = -76.0099038027 delta = 2.58600e-06
476 19108 integrals
477 iter 8 energy = -76.0099038027 delta = 2.85143e-07
478 19108 integrals
479 iter 9 energy = -76.0099038027 delta = 2.88881e-08
480
481 HOMO is 1 B2 = -0.497598
482 LUMO is 4 A1 = 0.208475
483
484 total scf energy = -76.0099038027
485
486 Memory used for integral intermediates: 823288 Bytes
487 Memory used for integral storage: 15518560 Bytes
488 Size of global distributed array: 72200 Bytes
489 Beginning pass 1
490 Begin loop over shells (erep, 1.+2. q.t.)
491 working on shell pair ( 0 0), 5.6% complete
492 working on shell pair ( 1 1), 11.1% complete
493 working on shell pair ( 2 1), 16.7% complete
494 working on shell pair ( 3 0), 22.2% complete
495 working on shell pair ( 3 2), 27.8% complete
496 working on shell pair ( 4 0), 33.3% complete
497 working on shell pair ( 4 2), 38.9% complete
498 working on shell pair ( 4 4), 44.4% complete
499 working on shell pair ( 5 1), 50.0% complete
500 working on shell pair ( 5 3), 55.6% complete
501 working on shell pair ( 5 5), 61.1% complete
502 working on shell pair ( 6 1), 66.7% complete
503 working on shell pair ( 6 3), 72.2% complete
504 working on shell pair ( 6 5), 77.8% complete
505 working on shell pair ( 7 0), 83.3% complete
506 working on shell pair ( 7 2), 88.9% complete
507 working on shell pair ( 7 4), 94.4% complete
508 working on shell pair ( 7 6), 100.0% complete
509 End of loop over shells
510 Begin third q.t.
511 End of third q.t.
512 Begin fourth q.t.
513 End of fourth q.t.
514 Begin third and fourth q.b.t.
515 working on shell pair ( 0 0), 5.6% complete
516 working on shell pair ( 1 1), 11.1% complete
517 working on shell pair ( 2 1), 16.7% complete
518 working on shell pair ( 3 0), 22.2% complete
519 working on shell pair ( 3 2), 27.8% complete
520 working on shell pair ( 4 0), 33.3% complete
521 working on shell pair ( 4 2), 38.9% complete
522 working on shell pair ( 4 4), 44.4% complete
523 working on shell pair ( 5 1), 50.0% complete
524 working on shell pair ( 5 3), 55.6% complete
525 working on shell pair ( 5 5), 61.1% complete
526 working on shell pair ( 6 1), 66.7% complete
527 working on shell pair ( 6 3), 72.2% complete
528 working on shell pair ( 6 5), 77.8% complete
529 working on shell pair ( 7 0), 83.3% complete
530 working on shell pair ( 7 2), 88.9% complete
531 working on shell pair ( 7 4), 94.4% complete
532 working on shell pair ( 7 6), 100.0% complete
533 End of third and fourth q.b.t.
534 Done with pass 1
535
536 Largest first order coefficients (unique):
537 1 -0.04776582 1 B2 1 B2 -> 2 B2 2 B2 (+-+-)
538 2 -0.03436969 1 B1 1 B1 -> 2 B1 2 B1 (+-+-)
539 3 -0.03006923 3 A1 3 A1 -> 6 A1 6 A1 (+-+-)
540 4 -0.02728934 1 B2 3 A1 -> 2 B2 6 A1 (+-+-)
541 5 -0.02681707 1 B2 1 B1 -> 2 B2 4 B1 (+-+-)
542 6 -0.02662015 1 B1 1 B1 -> 4 B1 4 B1 (+-+-)
543 7 -0.02590513 1 B2 1 B1 -> 2 B2 2 B1 (+-+-)
544 8 -0.02464167 1 B2 3 A1 -> 2 B2 6 A1 (++++)
545 9 -0.02401654 1 B1 1 B1 -> 3 B1 3 B1 (+-+-)
546 10 -0.02331350 1 B2 1 B1 -> 2 B2 2 B1 (++++)
547
548 RHF energy [au]: -76.009903802665
549 MP2 correlation energy [au]: -0.189331969803
550 MP2 energy [au]: -76.199235772468
551
552 D1(MP2) = 0.00761315
553 S2 matrix 1-norm = 0.00784022
554 S2 matrix inf-norm = 0.01403351
555 S2 diagnostic = 0.00409009
556
557 Largest S2 values (unique determinants):
558 1 -0.00602255 3 A1 -> 4 A1
559 2 0.00572139 1 B2 -> 2 B2
560 3 -0.00558826 1 B1 -> 4 B1
561 4 0.00400580 1 B1 -> 2 B1
562 5 -0.00286416 1 B1 -> 5 B1
563 6 0.00282521 2 A1 -> 6 A1
564 7 0.00246382 3 A1 -> 5 A1
565 8 0.00240985 2 A1 -> 10 A1
566 9 0.00231351 2 A1 -> 5 A1
567 10 -0.00230717 3 A1 -> 9 A1
568
569 D2(MP1) = 0.10714023
570
571 CPHF: iter = 1 rms(P) = 0.0036965045 eps = 0.0000000100
572 CPHF: iter = 2 rms(P) = 0.0015314579 eps = 0.0000000100
573 CPHF: iter = 3 rms(P) = 0.0002169999 eps = 0.0000000100
574 CPHF: iter = 4 rms(P) = 0.0000322457 eps = 0.0000000100
575 CPHF: iter = 5 rms(P) = 0.0000061608 eps = 0.0000000100
576 CPHF: iter = 6 rms(P) = 0.0000006783 eps = 0.0000000100
577 CPHF: iter = 7 rms(P) = 0.0000000407 eps = 0.0000000100
578 CPHF: iter = 8 rms(P) = 0.0000000029 eps = 0.0000000100
579
580 Total MP2 gradient [au]:
581 1 O -0.0000000000 -0.0000000000 -0.0009090461
582 2 H -0.0017201723 -0.0000000000 0.0004545230
583 3 H 0.0017201723 0.0000000000 0.0004545230
584
585 Max Gradient : 0.0017201723 0.0001000000 no
586 Max Displacement : 0.0058239871 0.0001000000 no
587 Gradient*Displace: 0.0000178828 0.0001000000 yes
588
589 taking step of size 0.007423
590
591 MBPT2: changing atomic coordinates:
592 Molecular formula: H2O
593 molecule<Molecule>: (
594 symmetry = c2v
595 unit = "angstrom"
596 { n atoms geometry }={
597 1 O [ -0.0000000000 0.0000000000 0.3976514274]
598 2 H [ 0.7633649237 0.0000000000 -0.1988257137]
599 3 H [ -0.7633649237 -0.0000000000 -0.1988257137]
600 }
601 )
602 Atomic Masses:
603 15.99491 1.00783 1.00783
604 Using symmetric orthogonalization.
605 n(SO): 10 1 5 3
606 Maximum orthogonalization residual = 4.65117
607 Minimum orthogonalization residual = 0.0227099
608
609 Entered memgrp based MP2 routine
610 nproc = 1
611 Memory available per node: 32000000 Bytes
612 Static memory used per node: 9736 Bytes
613 Total memory used per node: 159064 Bytes
614 Memory required for one pass: 159064 Bytes
615 Minimum memory required: 56920 Bytes
616 Batch size: 5
617 npass rest nbasis nshell nfuncmax
618 1 0 19 8 6
619 nocc nvir nfzc nfzv
620 5 14 0 0
621
622 SCF::compute: energy accuracy = 1.0000000e-08
623
624 integral intermediate storage = 236328 bytes
625 integral cache = 31760632 bytes
626 nuclear repulsion energy = 9.0864077430
627
628 Using symmetric orthogonalization.
629 n(SO): 10 1 5 3
630 Maximum orthogonalization residual = 4.65117
631 Minimum orthogonalization residual = 0.0227099
632 19108 integrals
633 iter 1 energy = -76.0097812776 delta = 2.09996e-01
634 19108 integrals
635 iter 2 energy = -76.0097915391 delta = 3.54040e-04
636 19108 integrals
637 iter 3 energy = -76.0097919095 delta = 8.07400e-05
638 19108 integrals
639 iter 4 energy = -76.0097919701 delta = 2.55235e-05
640 19108 integrals
641 iter 5 energy = -76.0097919768 delta = 9.04247e-06
642 19108 integrals
643 iter 6 energy = -76.0097919776 delta = 4.02525e-06
644 19108 integrals
645 iter 7 energy = -76.0097919777 delta = 7.72974e-07
646 19108 integrals
647 iter 8 energy = -76.0097919777 delta = 1.62678e-07
648 19108 integrals
649 iter 9 energy = -76.0097919777 delta = 4.76440e-08
650
651 HOMO is 1 B2 = -0.497347
652 LUMO is 4 A1 = 0.208163
653
654 total scf energy = -76.0097919777
655
656 Memory used for integral intermediates: 823288 Bytes
657 Memory used for integral storage: 15518560 Bytes
658 Size of global distributed array: 72200 Bytes
659 Beginning pass 1
660 Begin loop over shells (erep, 1.+2. q.t.)
661 working on shell pair ( 0 0), 5.6% complete
662 working on shell pair ( 1 1), 11.1% complete
663 working on shell pair ( 2 1), 16.7% complete
664 working on shell pair ( 3 0), 22.2% complete
665 working on shell pair ( 3 2), 27.8% complete
666 working on shell pair ( 4 0), 33.3% complete
667 working on shell pair ( 4 2), 38.9% complete
668 working on shell pair ( 4 4), 44.4% complete
669 working on shell pair ( 5 1), 50.0% complete
670 working on shell pair ( 5 3), 55.6% complete
671 working on shell pair ( 5 5), 61.1% complete
672 working on shell pair ( 6 1), 66.7% complete
673 working on shell pair ( 6 3), 72.2% complete
674 working on shell pair ( 6 5), 77.8% complete
675 working on shell pair ( 7 0), 83.3% complete
676 working on shell pair ( 7 2), 88.9% complete
677 working on shell pair ( 7 4), 94.4% complete
678 working on shell pair ( 7 6), 100.0% complete
679 End of loop over shells
680 Begin third q.t.
681 End of third q.t.
682 Begin fourth q.t.
683 End of fourth q.t.
684 Begin third and fourth q.b.t.
685 working on shell pair ( 0 0), 5.6% complete
686 working on shell pair ( 1 1), 11.1% complete
687 working on shell pair ( 2 1), 16.7% complete
688 working on shell pair ( 3 0), 22.2% complete
689 working on shell pair ( 3 2), 27.8% complete
690 working on shell pair ( 4 0), 33.3% complete
691 working on shell pair ( 4 2), 38.9% complete
692 working on shell pair ( 4 4), 44.4% complete
693 working on shell pair ( 5 1), 50.0% complete
694 working on shell pair ( 5 3), 55.6% complete
695 working on shell pair ( 5 5), 61.1% complete
696 working on shell pair ( 6 1), 66.7% complete
697 working on shell pair ( 6 3), 72.2% complete
698 working on shell pair ( 6 5), 77.8% complete
699 working on shell pair ( 7 0), 83.3% complete
700 working on shell pair ( 7 2), 88.9% complete
701 working on shell pair ( 7 4), 94.4% complete
702 working on shell pair ( 7 6), 100.0% complete
703 End of third and fourth q.b.t.
704 Done with pass 1
705
706 Largest first order coefficients (unique):
707 1 -0.04777064 1 B2 1 B2 -> 2 B2 2 B2 (+-+-)
708 2 -0.03445295 1 B1 1 B1 -> 2 B1 2 B1 (+-+-)
709 3 -0.03160512 3 A1 3 A1 -> 6 A1 6 A1 (+-+-)
710 4 -0.02825792 1 B2 3 A1 -> 2 B2 6 A1 (+-+-)
711 5 -0.02679792 1 B2 1 B1 -> 2 B2 4 B1 (+-+-)
712 6 -0.02656401 1 B1 1 B1 -> 4 B1 4 B1 (+-+-)
713 7 -0.02593526 1 B2 1 B1 -> 2 B2 2 B1 (+-+-)
714 8 -0.02534163 1 B2 3 A1 -> 2 B2 6 A1 (++++)
715 9 -0.02402789 1 B1 1 B1 -> 3 B1 3 B1 (+-+-)
716 10 -0.02334375 1 B2 1 B1 -> 2 B2 2 B1 (++++)
717
718 RHF energy [au]: -76.009791977676
719 MP2 correlation energy [au]: -0.189452115890
720 MP2 energy [au]: -76.199244093566
721
722 D1(MP2) = 0.00762581
723 S2 matrix 1-norm = 0.00786310
724 S2 matrix inf-norm = 0.01405521
725 S2 diagnostic = 0.00409823
726
727 Largest S2 values (unique determinants):
728 1 -0.00604327 3 A1 -> 4 A1
729 2 0.00572383 1 B2 -> 2 B2
730 3 -0.00561216 1 B1 -> 4 B1
731 4 0.00398445 1 B1 -> 2 B1
732 5 0.00294963 2 A1 -> 6 A1
733 6 -0.00287785 1 B1 -> 5 B1
734 7 0.00246353 3 A1 -> 5 A1
735 8 0.00241441 2 A1 -> 10 A1
736 9 -0.00232048 3 A1 -> 9 A1
737 10 0.00216006 2 A1 -> 5 A1
738
739 D2(MP1) = 0.10726150
740
741 CPHF: iter = 1 rms(P) = 0.0036963145 eps = 0.0000000100
742 CPHF: iter = 2 rms(P) = 0.0015329036 eps = 0.0000000100
743 CPHF: iter = 3 rms(P) = 0.0002178635 eps = 0.0000000100
744 CPHF: iter = 4 rms(P) = 0.0000323429 eps = 0.0000000100
745 CPHF: iter = 5 rms(P) = 0.0000061630 eps = 0.0000000100
746 CPHF: iter = 6 rms(P) = 0.0000006830 eps = 0.0000000100
747 CPHF: iter = 7 rms(P) = 0.0000000410 eps = 0.0000000100
748 CPHF: iter = 8 rms(P) = 0.0000000030 eps = 0.0000000100
749
750 Total MP2 gradient [au]:
751 1 O -0.0000000000 -0.0000000000 0.0002335756
752 2 H 0.0001526899 -0.0000000000 -0.0001167878
753 3 H -0.0001526899 0.0000000000 -0.0001167878
754
755 Max Gradient : 0.0002335756 0.0001000000 no
756 Max Displacement : 0.0002408264 0.0001000000 no
757 Gradient*Displace: 0.0000001506 0.0001000000 yes
758
759 taking step of size 0.000580
760
761 MBPT2: changing atomic coordinates:
762 Molecular formula: H2O
763 molecule<Molecule>: (
764 symmetry = c2v
765 unit = "angstrom"
766 { n atoms geometry }={
767 1 O [ -0.0000000000 0.0000000000 0.3975239876]
768 2 H [ 0.7632501911 0.0000000000 -0.1987619938]
769 3 H [ -0.7632501911 -0.0000000000 -0.1987619938]
770 }
771 )
772 Atomic Masses:
773 15.99491 1.00783 1.00783
774 Using symmetric orthogonalization.
775 n(SO): 10 1 5 3
776 Maximum orthogonalization residual = 4.65162
777 Minimum orthogonalization residual = 0.0227022
778
779 Entered memgrp based MP2 routine
780 nproc = 1
781 Memory available per node: 32000000 Bytes
782 Static memory used per node: 9736 Bytes
783 Total memory used per node: 159064 Bytes
784 Memory required for one pass: 159064 Bytes
785 Minimum memory required: 56920 Bytes
786 Batch size: 5
787 npass rest nbasis nshell nfuncmax
788 1 0 19 8 6
789 nocc nvir nfzc nfzv
790 5 14 0 0
791
792 SCF::compute: energy accuracy = 1.0000000e-08
793
794 integral intermediate storage = 236328 bytes
795 integral cache = 31760632 bytes
796 nuclear repulsion energy = 9.0883376499
797
798 Using symmetric orthogonalization.
799 n(SO): 10 1 5 3
800 Maximum orthogonalization residual = 4.65162
801 Minimum orthogonalization residual = 0.0227022
802 19108 integrals
803 iter 1 energy = -76.0098096348 delta = 2.09995e-01
804 19108 integrals
805 iter 2 energy = -76.0098097259 delta = 4.80995e-05
806 19108 integrals
807 iter 3 energy = -76.0098097324 delta = 1.12204e-05
808 19108 integrals
809 iter 4 energy = -76.0098097341 delta = 4.58431e-06
810 19108 integrals
811 iter 5 energy = -76.0098097342 delta = 1.62539e-06
812 19108 integrals
813 iter 6 energy = -76.0098097343 delta = 8.50801e-07
814 19108 integrals
815 iter 7 energy = -76.0098097343 delta = 7.99899e-08
816 19108 integrals
817 iter 8 energy = -76.0098097343 delta = 1.47516e-08
818
819 HOMO is 1 B2 = -0.497357
820 LUMO is 4 A1 = 0.208210
821
822 total scf energy = -76.0098097343
823
824 Memory used for integral intermediates: 823288 Bytes
825 Memory used for integral storage: 15518560 Bytes
826 Size of global distributed array: 72200 Bytes
827 Beginning pass 1
828 Begin loop over shells (erep, 1.+2. q.t.)
829 working on shell pair ( 0 0), 5.6% complete
830 working on shell pair ( 1 1), 11.1% complete
831 working on shell pair ( 2 1), 16.7% complete
832 working on shell pair ( 3 0), 22.2% complete
833 working on shell pair ( 3 2), 27.8% complete
834 working on shell pair ( 4 0), 33.3% complete
835 working on shell pair ( 4 2), 38.9% complete
836 working on shell pair ( 4 4), 44.4% complete
837 working on shell pair ( 5 1), 50.0% complete
838 working on shell pair ( 5 3), 55.6% complete
839 working on shell pair ( 5 5), 61.1% complete
840 working on shell pair ( 6 1), 66.7% complete
841 working on shell pair ( 6 3), 72.2% complete
842 working on shell pair ( 6 5), 77.8% complete
843 working on shell pair ( 7 0), 83.3% complete
844 working on shell pair ( 7 2), 88.9% complete
845 working on shell pair ( 7 4), 94.4% complete
846 working on shell pair ( 7 6), 100.0% complete
847 End of loop over shells
848 Begin third q.t.
849 End of third q.t.
850 Begin fourth q.t.
851 End of fourth q.t.
852 Begin third and fourth q.b.t.
853 working on shell pair ( 0 0), 5.6% complete
854 working on shell pair ( 1 1), 11.1% complete
855 working on shell pair ( 2 1), 16.7% complete
856 working on shell pair ( 3 0), 22.2% complete
857 working on shell pair ( 3 2), 27.8% complete
858 working on shell pair ( 4 0), 33.3% complete
859 working on shell pair ( 4 2), 38.9% complete
860 working on shell pair ( 4 4), 44.4% complete
861 working on shell pair ( 5 1), 50.0% complete
862 working on shell pair ( 5 3), 55.6% complete
863 working on shell pair ( 5 5), 61.1% complete
864 working on shell pair ( 6 1), 66.7% complete
865 working on shell pair ( 6 3), 72.2% complete
866 working on shell pair ( 6 5), 77.8% complete
867 working on shell pair ( 7 0), 83.3% complete
868 working on shell pair ( 7 2), 88.9% complete
869 working on shell pair ( 7 4), 94.4% complete
870 working on shell pair ( 7 6), 100.0% complete
871 End of third and fourth q.b.t.
872 Done with pass 1
873
874 Largest first order coefficients (unique):
875 1 -0.04777045 1 B2 1 B2 -> 2 B2 2 B2 (+-+-)
876 2 -0.03443121 1 B1 1 B1 -> 2 B1 2 B1 (+-+-)
877 3 -0.03152315 3 A1 3 A1 -> 6 A1 6 A1 (+-+-)
878 4 -0.02820914 1 B2 3 A1 -> 2 B2 6 A1 (+-+-)
879 5 0.02679860 1 B2 1 B1 -> 2 B2 4 B1 (+-+-)
880 6 -0.02656754 1 B1 1 B1 -> 4 B1 4 B1 (+-+-)
881 7 0.02592927 1 B2 1 B1 -> 2 B2 2 B1 (+-+-)
882 8 -0.02530620 1 B2 3 A1 -> 2 B2 6 A1 (++++)
883 9 -0.02402419 1 B1 1 B1 -> 3 B1 3 B1 (+-+-)
884 10 0.02333789 1 B2 1 B1 -> 2 B2 2 B1 (++++)
885
886 RHF energy [au]: -76.009809734271
887 MP2 correlation energy [au]: -0.189434431303
888 MP2 energy [au]: -76.199244165574
889
890 D1(MP2) = 0.00762276
891 S2 matrix 1-norm = 0.00786207
892 S2 matrix inf-norm = 0.01405054
893 S2 diagnostic = 0.00409663
894
895 Largest S2 values (unique determinants):
896 1 -0.00603932 3 A1 -> 4 A1
897 2 0.00572280 1 B2 -> 2 B2
898 3 0.00560803 1 B1 -> 4 B1
899 4 -0.00398595 1 B1 -> 2 B1
900 5 0.00294154 2 A1 -> 6 A1
901 6 -0.00287569 1 B1 -> 5 B1
902 7 0.00246474 3 A1 -> 5 A1
903 8 0.00241412 2 A1 -> 10 A1
904 9 -0.00231853 3 A1 -> 9 A1
905 10 0.00216821 2 A1 -> 5 A1
906
907 D2(MP1) = 0.10723984
908
909 CPHF: iter = 1 rms(P) = 0.0036968002 eps = 0.0000000100
910 CPHF: iter = 2 rms(P) = 0.0015329761 eps = 0.0000000100
911 CPHF: iter = 3 rms(P) = 0.0002176728 eps = 0.0000000100
912 CPHF: iter = 4 rms(P) = 0.0000323176 eps = 0.0000000100
913 CPHF: iter = 5 rms(P) = 0.0000061603 eps = 0.0000000100
914 CPHF: iter = 6 rms(P) = 0.0000006820 eps = 0.0000000100
915 CPHF: iter = 7 rms(P) = 0.0000000410 eps = 0.0000000100
916 CPHF: iter = 8 rms(P) = 0.0000000030 eps = 0.0000000100
917
918 Total MP2 gradient [au]:
919 1 O 0.0000000000 -0.0000000000 -0.0000160780
920 2 H -0.0000027193 -0.0000000000 0.0000080390
921 3 H 0.0000027193 0.0000000000 0.0000080390
922
923 Max Gradient : 0.0000160780 0.0001000000 yes
924 Max Displacement : 0.0000333342 0.0001000000 yes
925 Gradient*Displace: 0.0000000007 0.0001000000 yes
926
927 All convergence criteria have been met.
928 The optimization has converged.
929
930 Value of the MolecularEnergy: -76.1992441656
931
932 MBPT2:
933 Function Parameters:
934 value_accuracy = 1.709729e-07 (1.000000e-06) (computed)
935 gradient_accuracy = 0.000000e+00 (2.052487e-07) (computed)
936 hessian_accuracy = 0.000000e+00 (1.000000e-04)
937
938 Molecular Coordinates:
939 IntMolecularCoor Parameters:
940 update_bmat = no
941 scale_bonds = 1
942 scale_bends = 1
943 scale_tors = 1
944 scale_outs = 1
945 symmetry_tolerance = 1.000000e-05
946 simple_tolerance = 1.000000e-03
947 coordinate_tolerance = 1.000000e-07
948 have_fixed_values = 0
949 max_update_steps = 100
950 max_update_disp = 0.500000
951 have_fixed_values = 0
952
953 Molecular formula: H2O
954 molecule<Molecule>: (
955 symmetry = c2v
956 unit = "angstrom"
957 { n atoms geometry }={
958 1 O [ -0.0000000000 0.0000000000 0.3975239876]
959 2 H [ 0.7632501911 0.0000000000 -0.1987619938]
960 3 H [ -0.7632501911 -0.0000000000 -0.1987619938]
961 }
962 )
963 Atomic Masses:
964 15.99491 1.00783 1.00783
965
966 Bonds:
967 STRE s1 0.96856 1 2 O-H
968 STRE s2 0.96856 1 3 O-H
969 Bends:
970 BEND b1 104.00284 2 1 3 H-O-H
971
972 SymmMolecularCoor Parameters:
973 change_coordinates = no
974 transform_hessian = yes
975 max_kappa2 = 10.000000
976
977 GaussianBasisSet:
978 nbasis = 19
979 nshell = 8
980 nprim = 19
981 name = "6-31G*"
982 Reference Wavefunction:
983 Function Parameters:
984 value_accuracy = 1.709729e-09 (1.000000e-08) (computed)
985 gradient_accuracy = 0.000000e+00 (1.000000e-06)
986 hessian_accuracy = 0.000000e+00 (1.000000e-04)
987
988 Molecule:
989 Molecular formula: H2O
990 molecule<Molecule>: (
991 symmetry = c2v
992 unit = "angstrom"
993 { n atoms geometry }={
994 1 O [ -0.0000000000 0.0000000000 0.3975239876]
995 2 H [ 0.7632501911 0.0000000000 -0.1987619938]
996 3 H [ -0.7632501911 -0.0000000000 -0.1987619938]
997 }
998 )
999 Atomic Masses:
1000 15.99491 1.00783 1.00783
1001
1002 GaussianBasisSet:
1003 nbasis = 19
1004 nshell = 8
1005 nprim = 19
1006 name = "6-31G*"
1007 SCF Parameters:
1008 maxiter = 40
1009 density_reset_frequency = 10
1010 level_shift = 0.000000
1011
1012 CLSCF Parameters:
1013 charge = 0
1014 ndocc = 5
1015 docc = [ 3 0 1 1 ]
1016
1017
1018 The following keywords in "h2omp2_mp200631gsc2vopt.in" were ignored:
1019 mpqc:mole:reference:guess_wavefunction:multiplicity
1020 mpqc:mole:reference:multiplicity
1021
1022 CPU Wall
1023mpqc: 2.67 2.78
1024 calc: 2.49 2.59
1025 mp2-mem: 2.45 2.54
1026 Laj: 0.12 0.14
1027 make_gmat for Laj: 0.08 0.11
1028 gmat: 0.08 0.11
1029 Pab and Wab: 0.00 0.00
1030 Pkj and Wkj: 0.05 0.05
1031 make_gmat for Wkj: 0.01 0.04
1032 gmat: 0.01 0.04
1033 cphf: 0.34 0.33
1034 gmat: 0.29 0.28
1035 hcore contrib.: 0.05 0.05
1036 mp2 passes: 0.57 0.59
1037 1. q.b.t.: 0.00 0.01
1038 2. q.b.t.: 0.01 0.01
1039 3. q.t.: 0.01 0.01
1040 3.qbt+4.qbt+non-sep contrib.: 0.25 0.28
1041 4. q.t.: 0.00 0.01
1042 Pab and Wab: 0.03 0.01
1043 Pkj and Wkj: 0.00 0.01
1044 Waj and Laj: 0.01 0.01
1045 compute ecorr: 0.00 0.00
1046 divide (ia|jb)'s: 0.00 0.00
1047 erep+1.qt+2.qt: 0.26 0.25
1048 overlap contrib.: 0.00 0.01
1049 sep 2PDM contrib.: 0.18 0.22
1050 vector: 0.66 0.68
1051 density: 0.01 0.02
1052 evals: 0.02 0.04
1053 extrap: 0.01 0.06
1054 fock: 0.50 0.44
1055 accum: 0.00 0.00
1056 ao_gmat: 0.20 0.15
1057 start thread: 0.15 0.13
1058 stop thread: 0.01 0.01
1059 init pmax: 0.00 0.00
1060 local data: 0.01 0.01
1061 setup: 0.09 0.12
1062 sum: 0.00 0.00
1063 symm: 0.16 0.14
1064 input: 0.18 0.19
1065 vector: 0.04 0.04
1066 density: 0.01 0.00
1067 evals: 0.00 0.00
1068 extrap: 0.00 0.01
1069 fock: 0.02 0.02
1070 accum: 0.00 0.00
1071 ao_gmat: 0.00 0.01
1072 start thread: 0.00 0.00
1073 stop thread: 0.00 0.00
1074 init pmax: 0.00 0.00
1075 local data: 0.00 0.00
1076 setup: 0.02 0.01
1077 sum: 0.00 0.00
1078 symm: 0.00 0.01
1079
1080 End Time: Sat Apr 6 13:35:50 2002
1081
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