source: ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp200sto3gc2vopt.out

Candidate_v1.6.1
Last change on this file 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: 32.2 KB
RevLine 
[398fcd]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: Mon Apr 8 08:26:22 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/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 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 Using symmetric orthogonalization.
38 n(SO): 4 0 2 1
39 Maximum orthogonalization residual = 1.9104
40 Minimum orthogonalization residual = 0.344888
41 Using guess wavefunction as starting vector
42
43 SCF::compute: energy accuracy = 1.0000000e-06
44
45 integral intermediate storage = 31876 bytes
46 integral cache = 31967676 bytes
47 nuclear repulsion energy = 9.1571164588
48
49 565 integrals
50 iter 1 energy = -74.6468200575 delta = 7.47315e-01
51 565 integrals
52 iter 2 energy = -74.9403205745 delta = 2.28186e-01
53 565 integrals
54 iter 3 energy = -74.9595588694 delta = 6.73664e-02
55 565 integrals
56 iter 4 energy = -74.9606496999 delta = 1.99313e-02
57 565 integrals
58 iter 5 energy = -74.9607021286 delta = 4.63824e-03
59 565 integrals
60 iter 6 energy = -74.9607024815 delta = 3.51696e-04
61 565 integrals
62 iter 7 energy = -74.9607024827 delta = 2.28520e-05
63
64 HOMO is 1 B2 = -0.386942
65 LUMO is 4 A1 = 0.592900
66
67 total scf energy = -74.9607024827
68
69 docc = [ 3 0 1 1 ]
70 nbasis = 7
71
72 Molecular formula H2O
73
74 MPQC options:
75 matrixkit = <ReplSCMatrixKit>
76 filename = h2o_mp200sto3gc2vopt
77 restart_file = h2o_mp200sto3gc2vopt.ckpt
78 restart = no
79 checkpoint = no
80 savestate = no
81 do_energy = yes
82 do_gradient = no
83 optimize = yes
84 write_pdb = no
85 print_mole = yes
86 print_timings = yes
87
88 Entered memgrp based MP2 routine
89 nproc = 1
90 Memory available per node: 32000000 Bytes
91 Static memory used per node: 1736 Bytes
92 Total memory used per node: 25096 Bytes
93 Memory required for one pass: 25096 Bytes
94 Minimum memory required: 9864 Bytes
95 Batch size: 5
96 npass rest nbasis nshell nfuncmax
97 1 0 7 4 4
98 nocc nvir nfzc nfzv
99 5 2 0 0
100
101 SCF::compute: energy accuracy = 1.0000000e-08
102
103 integral intermediate storage = 31876 bytes
104 integral cache = 31967676 bytes
105 nuclear repulsion energy = 9.1571164588
106
107 565 integrals
108 iter 1 energy = -74.9607024827 delta = 7.73012e-01
109 565 integrals
110 iter 2 energy = -74.9607024827 delta = 1.42037e-09
111
112 HOMO is 1 B2 = -0.386942
113 LUMO is 4 A1 = 0.592900
114
115 total scf energy = -74.9607024827
116
117 Memory used for integral intermediates: 114844 Bytes
118 Memory used for integral storage: 15931766 Bytes
119 Size of global distributed array: 9800 Bytes
120 Beginning pass 1
121 Begin loop over shells (erep, 1.+2. q.t.)
122 working on shell pair ( 0 0), 20.0% complete
123 working on shell pair ( 1 1), 40.0% complete
124 working on shell pair ( 2 1), 60.0% complete
125 working on shell pair ( 3 0), 80.0% complete
126 working on shell pair ( 3 2), 100.0% complete
127 End of loop over shells
128 Begin third q.t.
129 End of third q.t.
130 Begin fourth q.t.
131 End of fourth q.t.
132 Begin third and fourth q.b.t.
133 working on shell pair ( 0 0), 20.0% complete
134 working on shell pair ( 1 1), 40.0% complete
135 working on shell pair ( 2 1), 60.0% complete
136 working on shell pair ( 3 0), 80.0% complete
137 working on shell pair ( 3 2), 100.0% complete
138 End of third and fourth q.b.t.
139 Done with pass 1
140
141 Largest first order coefficients (unique):
142 1 -0.05481866 1 B1 1 B1 -> 2 B1 2 B1 (+-+-)
143 2 -0.03186323 3 A1 3 A1 -> 4 A1 4 A1 (+-+-)
144 3 -0.03140095 3 A1 1 B1 -> 4 A1 2 B1 (+-+-)
145 4 -0.03056878 1 B1 1 B1 -> 4 A1 4 A1 (+-+-)
146 5 -0.02802046 3 A1 3 A1 -> 2 B1 2 B1 (+-+-)
147 6 -0.02720709 2 A1 2 A1 -> 4 A1 4 A1 (+-+-)
148 7 0.02397865 1 B1 2 A1 -> 2 B1 4 A1 (+-+-)
149 8 0.02153057 3 A1 2 A1 -> 4 A1 4 A1 (+-+-)
150 9 -0.01973867 1 B2 1 B2 -> 4 A1 4 A1 (+-+-)
151 10 -0.01868584 3 A1 1 B1 -> 2 B1 4 A1 (+-+-)
152
153 RHF energy [au]: -74.960702482710
154 MP2 correlation energy [au]: -0.035043444838
155 MP2 energy [au]: -74.995745927548
156
157 D1(MP2) = 0.00619445
158 S2 matrix 1-norm = 0.00705024
159 S2 matrix inf-norm = 0.00612560
160 S2 diagnostic = 0.00213415
161
162 Largest S2 values (unique determinants):
163 1 -0.00612560 3 A1 -> 4 A1
164 2 -0.00267857 1 B1 -> 2 B1
165 3 0.00092097 2 A1 -> 4 A1
166 4 -0.00000367 1 A1 -> 4 A1
167 5 0.00000000 3 A1 -> 2 B1
168 6 -0.00000000 1 B1 -> 4 A1
169 7 0.00000000 2 A1 -> 2 B1
170 8 -0.00000000 1 A1 -> 2 B1
171 9 0.00000000 1 B2 -> 4 A1
172 10 0.00000000 1 B2 -> 2 B1
173
174 D2(MP1) = 0.07895280
175
176 CPHF: iter = 1 rms(P) = 0.0027245993 eps = 0.0000000100
177 CPHF: iter = 2 rms(P) = 0.0001461834 eps = 0.0000000100
178 CPHF: iter = 3 rms(P) = 0.0000006031 eps = 0.0000000100
179 CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100
180
181 Total MP2 gradient [au]:
182 1 O -0.0000000000 -0.0000000000 -0.1043510726
183 2 H -0.0273216636 -0.0000000000 0.0521755363
184 3 H 0.0273216636 0.0000000000 0.0521755363
185
186 Max Gradient : 0.1043510726 0.0001000000 no
187 Max Displacement : 0.1488884724 0.0001000000 no
188 Gradient*Displace: 0.0238906107 0.0001000000 no
189
190 taking step of size 0.273518
191
192 MBPT2: changing atomic coordinates:
193 Molecular formula: H2O
194 molecule<Molecule>: (
195 symmetry = c2v
196 unit = "angstrom"
197 { n atoms geometry }={
198 1 O [ -0.0000000000 0.0000000000 0.4481613363]
199 2 H [ 0.7896469989 0.0000000000 -0.2240806681]
200 3 H [ -0.7896469989 -0.0000000000 -0.2240806681]
201 }
202 )
203 Atomic Masses:
204 15.99491 1.00783 1.00783
205 Using symmetric orthogonalization.
206 n(SO): 4 0 2 1
207 Maximum orthogonalization residual = 1.85038
208 Minimum orthogonalization residual = 0.3942
209
210 Entered memgrp based MP2 routine
211 nproc = 1
212 Memory available per node: 32000000 Bytes
213 Static memory used per node: 1736 Bytes
214 Total memory used per node: 25096 Bytes
215 Memory required for one pass: 25096 Bytes
216 Minimum memory required: 9864 Bytes
217 Batch size: 5
218 npass rest nbasis nshell nfuncmax
219 1 0 7 4 4
220 nocc nvir nfzc nfzv
221 5 2 0 0
222
223 SCF::compute: energy accuracy = 1.0000000e-08
224
225 integral intermediate storage = 31876 bytes
226 integral cache = 31967676 bytes
227 nuclear repulsion energy = 8.4994987002
228
229 Using symmetric orthogonalization.
230 n(SO): 4 0 2 1
231 Maximum orthogonalization residual = 1.85038
232 Minimum orthogonalization residual = 0.3942
233 565 integrals
234 iter 1 energy = -74.9508187755 delta = 7.65136e-01
235 565 integrals
236 iter 2 energy = -74.9599802803 delta = 4.29469e-02
237 565 integrals
238 iter 3 energy = -74.9611553557 delta = 1.61259e-02
239 565 integrals
240 iter 4 energy = -74.9613245098 delta = 7.93119e-03
241 565 integrals
242 iter 5 energy = -74.9613299431 delta = 1.24077e-03
243 565 integrals
244 iter 6 energy = -74.9613301112 delta = 2.44179e-04
245 565 integrals
246 iter 7 energy = -74.9613301112 delta = 1.49221e-06
247
248 HOMO is 1 B2 = -0.391482
249 LUMO is 4 A1 = 0.539403
250
251 total scf energy = -74.9613301112
252
253 Memory used for integral intermediates: 114844 Bytes
254 Memory used for integral storage: 15931766 Bytes
255 Size of global distributed array: 9800 Bytes
256 Beginning pass 1
257 Begin loop over shells (erep, 1.+2. q.t.)
258 working on shell pair ( 0 0), 20.0% complete
259 working on shell pair ( 1 1), 40.0% complete
260 working on shell pair ( 2 1), 60.0% complete
261 working on shell pair ( 3 0), 80.0% complete
262 working on shell pair ( 3 2), 100.0% complete
263 End of loop over shells
264 Begin third q.t.
265 End of third q.t.
266 Begin fourth q.t.
267 End of fourth q.t.
268 Begin third and fourth q.b.t.
269 working on shell pair ( 0 0), 20.0% complete
270 working on shell pair ( 1 1), 40.0% complete
271 working on shell pair ( 2 1), 60.0% complete
272 working on shell pair ( 3 0), 80.0% complete
273 working on shell pair ( 3 2), 100.0% complete
274 End of third and fourth q.b.t.
275 Done with pass 1
276
277 Largest first order coefficients (unique):
278 1 -0.06536758 1 B1 1 B1 -> 2 B1 2 B1 (+-+-)
279 2 -0.04381986 3 A1 3 A1 -> 4 A1 4 A1 (+-+-)
280 3 -0.04247479 3 A1 1 B1 -> 4 A1 2 B1 (+-+-)
281 4 -0.03283815 3 A1 3 A1 -> 2 B1 2 B1 (+-+-)
282 5 -0.03148362 1 B1 1 B1 -> 4 A1 4 A1 (+-+-)
283 6 -0.02786036 2 A1 2 A1 -> 4 A1 4 A1 (+-+-)
284 7 0.02406719 1 B1 2 A1 -> 2 B1 4 A1 (+-+-)
285 8 -0.02235936 3 A1 1 B1 -> 2 B1 4 A1 (+-+-)
286 9 0.02150448 3 A1 2 A1 -> 4 A1 4 A1 (+-+-)
287 10 0.02011542 3 A1 1 B1 -> 2 B1 4 A1 (++++)
288
289 RHF energy [au]: -74.961330111231
290 MP2 correlation energy [au]: -0.043544241430
291 MP2 energy [au]: -75.004874352662
292
293 D1(MP2) = 0.00745342
294 S2 matrix 1-norm = 0.00784567
295 S2 matrix inf-norm = 0.00744272
296 S2 diagnostic = 0.00258124
297
298 Largest S2 values (unique determinants):
299 1 -0.00744272 3 A1 -> 4 A1
300 2 -0.00332784 1 B1 -> 2 B1
301 3 -0.00039919 2 A1 -> 4 A1
302 4 -0.00000376 1 A1 -> 4 A1
303 5 0.00000000 3 A1 -> 2 B1
304 6 -0.00000000 2 A1 -> 2 B1
305 7 -0.00000000 1 B1 -> 4 A1
306 8 -0.00000000 1 A1 -> 2 B1
307 9 0.00000000 1 B2 -> 4 A1
308 10 0.00000000 1 B2 -> 2 B1
309
310 D2(MP1) = 0.09410996
311
312 CPHF: iter = 1 rms(P) = 0.0037342977 eps = 0.0000000100
313 CPHF: iter = 2 rms(P) = 0.0004164707 eps = 0.0000000100
314 CPHF: iter = 3 rms(P) = 0.0000000711 eps = 0.0000000100
315 CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100
316
317 Total MP2 gradient [au]:
318 1 O 0.0000000000 0.0000000000 0.0198561224
319 2 H 0.0216675571 -0.0000000000 -0.0099280612
320 3 H -0.0216675571 -0.0000000000 -0.0099280612
321
322 Max Gradient : 0.0216675571 0.0001000000 no
323 Max Displacement : 0.0663291256 0.0001000000 no
324 Gradient*Displace: 0.0026380642 0.0001000000 no
325
326 taking step of size 0.080566
327
328 MBPT2: changing atomic coordinates:
329 Molecular formula: H2O
330 molecule<Molecule>: (
331 symmetry = c2v
332 unit = "angstrom"
333 { n atoms geometry }={
334 1 O [ 0.0000000000 -0.0000000000 0.4523599771]
335 2 H [ 0.7545471347 0.0000000000 -0.2261799886]
336 3 H [ -0.7545471347 -0.0000000000 -0.2261799886]
337 }
338 )
339 Atomic Masses:
340 15.99491 1.00783 1.00783
341 Using symmetric orthogonalization.
342 n(SO): 4 0 2 1
343 Maximum orthogonalization residual = 1.88917
344 Minimum orthogonalization residual = 0.380095
345
346 Entered memgrp based MP2 routine
347 nproc = 1
348 Memory available per node: 32000000 Bytes
349 Static memory used per node: 1736 Bytes
350 Total memory used per node: 25096 Bytes
351 Memory required for one pass: 25096 Bytes
352 Minimum memory required: 9864 Bytes
353 Batch size: 5
354 npass rest nbasis nshell nfuncmax
355 1 0 7 4 4
356 nocc nvir nfzc nfzv
357 5 2 0 0
358
359 SCF::compute: energy accuracy = 1.0000000e-08
360
361 integral intermediate storage = 31876 bytes
362 integral cache = 31967676 bytes
363 nuclear repulsion energy = 8.6942610115
364
365 Using symmetric orthogonalization.
366 n(SO): 4 0 2 1
367 Maximum orthogonalization residual = 1.88917
368 Minimum orthogonalization residual = 0.380095
369 565 integrals
370 iter 1 energy = -74.9637391968 delta = 7.81590e-01
371 565 integrals
372 iter 2 energy = -74.9640405302 delta = 6.52790e-03
373 565 integrals
374 iter 3 energy = -74.9640586294 delta = 1.40686e-03
375 565 integrals
376 iter 4 energy = -74.9640601200 delta = 5.30546e-04
377 565 integrals
378 iter 5 energy = -74.9640602221 delta = 1.63375e-04
379 565 integrals
380 iter 6 energy = -74.9640602311 delta = 6.47068e-05
381 565 integrals
382 iter 7 energy = -74.9640602311 delta = 1.82214e-08
383
384 HOMO is 1 B2 = -0.393978
385 LUMO is 4 A1 = 0.563648
386
387 total scf energy = -74.9640602311
388
389 Memory used for integral intermediates: 114844 Bytes
390 Memory used for integral storage: 15931766 Bytes
391 Size of global distributed array: 9800 Bytes
392 Beginning pass 1
393 Begin loop over shells (erep, 1.+2. q.t.)
394 working on shell pair ( 0 0), 20.0% complete
395 working on shell pair ( 1 1), 40.0% complete
396 working on shell pair ( 2 1), 60.0% complete
397 working on shell pair ( 3 0), 80.0% complete
398 working on shell pair ( 3 2), 100.0% complete
399 End of loop over shells
400 Begin third q.t.
401 End of third q.t.
402 Begin fourth q.t.
403 End of fourth q.t.
404 Begin third and fourth q.b.t.
405 working on shell pair ( 0 0), 20.0% complete
406 working on shell pair ( 1 1), 40.0% complete
407 working on shell pair ( 2 1), 60.0% complete
408 working on shell pair ( 3 0), 80.0% complete
409 working on shell pair ( 3 2), 100.0% complete
410 End of third and fourth q.b.t.
411 Done with pass 1
412
413 Largest first order coefficients (unique):
414 1 -0.06422900 1 B1 1 B1 -> 2 B1 2 B1 (+-+-)
415 2 -0.04146946 3 A1 3 A1 -> 4 A1 4 A1 (+-+-)
416 3 -0.04079456 3 A1 1 B1 -> 4 A1 2 B1 (+-+-)
417 4 -0.03244808 3 A1 3 A1 -> 2 B1 2 B1 (+-+-)
418 5 -0.02939765 1 B1 1 B1 -> 4 A1 4 A1 (+-+-)
419 6 -0.02775642 2 A1 2 A1 -> 4 A1 4 A1 (+-+-)
420 7 0.02386669 1 B1 2 A1 -> 2 B1 4 A1 (+-+-)
421 8 -0.02087254 3 A1 1 B1 -> 2 B1 4 A1 (+-+-)
422 9 0.02067151 3 A1 2 A1 -> 4 A1 4 A1 (+-+-)
423 10 0.01992201 3 A1 1 B1 -> 2 B1 4 A1 (++++)
424
425 RHF energy [au]: -74.964060231057
426 MP2 correlation energy [au]: -0.042013329983
427 MP2 energy [au]: -75.006073561040
428
429 D1(MP2) = 0.00682638
430 S2 matrix 1-norm = 0.00721903
431 S2 matrix inf-norm = 0.00681468
432 S2 diagnostic = 0.00241892
433
434 Largest S2 values (unique determinants):
435 1 -0.00681468 3 A1 -> 4 A1
436 2 -0.00345145 1 B1 -> 2 B1
437 3 -0.00039943 2 A1 -> 4 A1
438 4 -0.00000492 1 A1 -> 4 A1
439 5 -0.00000000 3 A1 -> 2 B1
440 6 -0.00000000 1 B1 -> 4 A1
441 7 -0.00000000 2 A1 -> 2 B1
442 8 0.00000000 1 A1 -> 2 B1
443 9 0.00000000 1 B2 -> 4 A1
444 10 0.00000000 1 B2 -> 2 B1
445
446 D2(MP1) = 0.09184844
447
448 CPHF: iter = 1 rms(P) = 0.0033350279 eps = 0.0000000100
449 CPHF: iter = 2 rms(P) = 0.0003843243 eps = 0.0000000100
450 CPHF: iter = 3 rms(P) = 0.0000000415 eps = 0.0000000100
451 CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100
452
453 Total MP2 gradient [au]:
454 1 O -0.0000000000 0.0000000000 0.0051437290
455 2 H -0.0017318901 -0.0000000000 -0.0025718645
456 3 H 0.0017318901 0.0000000000 -0.0025718645
457
458 Max Gradient : 0.0051437290 0.0001000000 no
459 Max Displacement : 0.0120367590 0.0001000000 no
460 Gradient*Displace: 0.0001341252 0.0001000000 no
461
462 taking step of size 0.022750
463
464 MBPT2: changing atomic coordinates:
465 Molecular formula: H2O
466 molecule<Molecule>: (
467 symmetry = c2v
468 unit = "angstrom"
469 { n atoms geometry }={
470 1 O [ -0.0000000000 0.0000000000 0.4460204515]
471 2 H [ 0.7609167137 0.0000000000 -0.2230102257]
472 3 H [ -0.7609167137 -0.0000000000 -0.2230102257]
473 }
474 )
475 Atomic Masses:
476 15.99491 1.00783 1.00783
477 Using symmetric orthogonalization.
478 n(SO): 4 0 2 1
479 Maximum orthogonalization residual = 1.88624
480 Minimum orthogonalization residual = 0.378909
481
482 Entered memgrp based MP2 routine
483 nproc = 1
484 Memory available per node: 32000000 Bytes
485 Static memory used per node: 1736 Bytes
486 Total memory used per node: 25096 Bytes
487 Memory required for one pass: 25096 Bytes
488 Minimum memory required: 9864 Bytes
489 Batch size: 5
490 npass rest nbasis nshell nfuncmax
491 1 0 7 4 4
492 nocc nvir nfzc nfzv
493 5 2 0 0
494
495 SCF::compute: energy accuracy = 1.0000000e-08
496
497 integral intermediate storage = 31876 bytes
498 integral cache = 31967676 bytes
499 nuclear repulsion energy = 8.7041635390
500
501 Using symmetric orthogonalization.
502 n(SO): 4 0 2 1
503 Maximum orthogonalization residual = 1.88624
504 Minimum orthogonalization residual = 0.378909
505 565 integrals
506 iter 1 energy = -74.9644790370 delta = 7.80018e-01
507 565 integrals
508 iter 2 energy = -74.9645130048 delta = 2.60208e-03
509 565 integrals
510 iter 3 energy = -74.9645209994 delta = 1.70492e-03
511 565 integrals
512 iter 4 energy = -74.9645211824 delta = 2.62450e-04
513 565 integrals
514 iter 5 energy = -74.9645211847 delta = 2.39471e-05
515 564 integrals
516 iter 6 energy = -74.9645211849 delta = 2.55684e-06
517 565 integrals
518 iter 7 energy = -74.9645211847 delta = 2.76153e-09
519
520 HOMO is 1 B2 = -0.393301
521 LUMO is 4 A1 = 0.563442
522
523 total scf energy = -74.9645211847
524
525 Memory used for integral intermediates: 114844 Bytes
526 Memory used for integral storage: 15931766 Bytes
527 Size of global distributed array: 9800 Bytes
528 Beginning pass 1
529 Begin loop over shells (erep, 1.+2. q.t.)
530 working on shell pair ( 0 0), 20.0% complete
531 working on shell pair ( 1 1), 40.0% complete
532 working on shell pair ( 2 1), 60.0% complete
533 working on shell pair ( 3 0), 80.0% complete
534 working on shell pair ( 3 2), 100.0% complete
535 End of loop over shells
536 Begin third q.t.
537 End of third q.t.
538 Begin fourth q.t.
539 End of fourth q.t.
540 Begin third and fourth q.b.t.
541 working on shell pair ( 0 0), 20.0% complete
542 working on shell pair ( 1 1), 40.0% complete
543 working on shell pair ( 2 1), 60.0% complete
544 working on shell pair ( 3 0), 80.0% complete
545 working on shell pair ( 3 2), 100.0% complete
546 End of third and fourth q.b.t.
547 Done with pass 1
548
549 Largest first order coefficients (unique):
550 1 -0.06361788 1 B1 1 B1 -> 2 B1 2 B1 (+-+-)
551 2 -0.04097219 3 A1 3 A1 -> 4 A1 4 A1 (+-+-)
552 3 -0.04027476 3 A1 1 B1 -> 4 A1 2 B1 (+-+-)
553 4 -0.03218469 3 A1 3 A1 -> 2 B1 2 B1 (+-+-)
554 5 -0.02971002 1 B1 1 B1 -> 4 A1 4 A1 (+-+-)
555 6 -0.02772181 2 A1 2 A1 -> 4 A1 4 A1 (+-+-)
556 7 0.02390237 1 B1 2 A1 -> 2 B1 4 A1 (+-+-)
557 8 -0.02089459 3 A1 1 B1 -> 2 B1 4 A1 (+-+-)
558 9 0.02085036 3 A1 2 A1 -> 4 A1 4 A1 (+-+-)
559 10 0.01938017 3 A1 1 B1 -> 2 B1 4 A1 (++++)
560
561 RHF energy [au]: -74.964521184694
562 MP2 correlation energy [au]: -0.041614799018
563 MP2 energy [au]: -75.006135983712
564
565 D1(MP2) = 0.00684648
566 S2 matrix 1-norm = 0.00713651
567 S2 matrix inf-norm = 0.00684027
568 S2 diagnostic = 0.00240986
569
570 Largest S2 values (unique determinants):
571 1 -0.00684027 3 A1 -> 4 A1
572 2 -0.00334662 1 B1 -> 2 B1
573 3 -0.00029155 2 A1 -> 4 A1
574 4 -0.00000469 1 A1 -> 4 A1
575 5 -0.00000000 2 A1 -> 2 B1
576 6 0.00000000 1 B1 -> 4 A1
577 7 -0.00000000 3 A1 -> 2 B1
578 8 0.00000000 1 A1 -> 2 B1
579 9 0.00000000 1 B2 -> 4 A1
580 10 0.00000000 1 B2 -> 2 B1
581
582 D2(MP1) = 0.09111578
583
584 CPHF: iter = 1 rms(P) = 0.0033314085 eps = 0.0000000100
585 CPHF: iter = 2 rms(P) = 0.0003659506 eps = 0.0000000100
586 CPHF: iter = 3 rms(P) = 0.0000000267 eps = 0.0000000100
587 CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100
588
589 Total MP2 gradient [au]:
590 1 O -0.0000000000 0.0000000000 -0.0005227566
591 2 H -0.0000161327 -0.0000000000 0.0002613783
592 3 H 0.0000161327 0.0000000000 0.0002613783
593
594 Max Gradient : 0.0005227566 0.0001000000 no
595 Max Displacement : 0.0008612777 0.0001000000 no
596 Gradient*Displace: 0.0000006595 0.0001000000 yes
597
598 taking step of size 0.001516
599
600 MBPT2: changing atomic coordinates:
601 Molecular formula: H2O
602 molecule<Molecule>: (
603 symmetry = c2v
604 unit = "angstrom"
605 { n atoms geometry }={
606 1 O [ 0.0000000000 -0.0000000000 0.4464762200]
607 2 H [ 0.7606568324 0.0000000000 -0.2232381100]
608 3 H [ -0.7606568324 -0.0000000000 -0.2232381100]
609 }
610 )
611 Atomic Masses:
612 15.99491 1.00783 1.00783
613 Using symmetric orthogonalization.
614 n(SO): 4 0 2 1
615 Maximum orthogonalization residual = 1.88621
616 Minimum orthogonalization residual = 0.379085
617
618 Entered memgrp based MP2 routine
619 nproc = 1
620 Memory available per node: 32000000 Bytes
621 Static memory used per node: 1736 Bytes
622 Total memory used per node: 25096 Bytes
623 Memory required for one pass: 25096 Bytes
624 Minimum memory required: 9864 Bytes
625 Batch size: 5
626 npass rest nbasis nshell nfuncmax
627 1 0 7 4 4
628 nocc nvir nfzc nfzv
629 5 2 0 0
630
631 SCF::compute: energy accuracy = 1.0000000e-08
632
633 integral intermediate storage = 31876 bytes
634 integral cache = 31967676 bytes
635 nuclear repulsion energy = 8.7021675370
636
637 Using symmetric orthogonalization.
638 n(SO): 4 0 2 1
639 Maximum orthogonalization residual = 1.88621
640 Minimum orthogonalization residual = 0.379085
641 565 integrals
642 iter 1 energy = -74.9644822329 delta = 7.79167e-01
643 565 integrals
644 iter 2 energy = -74.9644824367 delta = 2.08205e-04
645 565 integrals
646 iter 3 energy = -74.9644824747 delta = 1.01751e-04
647 565 integrals
648 iter 4 energy = -74.9644824781 delta = 3.67676e-05
649 565 integrals
650 iter 5 energy = -74.9644824782 delta = 4.10000e-06
651 564 integrals
652 iter 6 energy = -74.9644824778 delta = 5.04557e-07
653
654 HOMO is 1 B2 = -0.393337
655 LUMO is 4 A1 = 0.563311
656
657 total scf energy = -74.9644824778
658
659 Memory used for integral intermediates: 114844 Bytes
660 Memory used for integral storage: 15931766 Bytes
661 Size of global distributed array: 9800 Bytes
662 Beginning pass 1
663 Begin loop over shells (erep, 1.+2. q.t.)
664 working on shell pair ( 0 0), 20.0% complete
665 working on shell pair ( 1 1), 40.0% complete
666 working on shell pair ( 2 1), 60.0% complete
667 working on shell pair ( 3 0), 80.0% complete
668 working on shell pair ( 3 2), 100.0% complete
669 End of loop over shells
670 Begin third q.t.
671 End of third q.t.
672 Begin fourth q.t.
673 End of fourth q.t.
674 Begin third and fourth q.b.t.
675 working on shell pair ( 0 0), 20.0% complete
676 working on shell pair ( 1 1), 40.0% complete
677 working on shell pair ( 2 1), 60.0% complete
678 working on shell pair ( 3 0), 80.0% complete
679 working on shell pair ( 3 2), 100.0% complete
680 End of third and fourth q.b.t.
681 Done with pass 1
682
683 Largest first order coefficients (unique):
684 1 -0.06367087 1 B1 1 B1 -> 2 B1 2 B1 (+-+-)
685 2 -0.04102349 3 A1 3 A1 -> 4 A1 4 A1 (+-+-)
686 3 -0.04032414 3 A1 1 B1 -> 4 A1 2 B1 (+-+-)
687 4 -0.03220711 3 A1 3 A1 -> 2 B1 2 B1 (+-+-)
688 5 -0.02969912 1 B1 1 B1 -> 4 A1 4 A1 (+-+-)
689 6 -0.02772497 2 A1 2 A1 -> 4 A1 4 A1 (+-+-)
690 7 0.02390095 1 B1 2 A1 -> 2 B1 4 A1 (+-+-)
691 8 -0.02090227 3 A1 1 B1 -> 2 B1 4 A1 (+-+-)
692 9 0.02084208 3 A1 2 A1 -> 4 A1 4 A1 (+-+-)
693 10 0.01942186 3 A1 1 B1 -> 2 B1 4 A1 (++++)
694
695 RHF energy [au]: -74.964482477843
696 MP2 correlation energy [au]: -0.041653832431
697 MP2 energy [au]: -75.006136310275
698
699 D1(MP2) = 0.00684862
700 S2 matrix 1-norm = 0.00714639
701 S2 matrix inf-norm = 0.00684206
702 S2 diagnostic = 0.00241141
703
704 Largest S2 values (unique determinants):
705 1 -0.00684206 3 A1 -> 4 A1
706 2 -0.00335344 1 B1 -> 2 B1
707 3 -0.00029963 2 A1 -> 4 A1
708 4 -0.00000470 1 A1 -> 4 A1
709 5 -0.00000000 1 B1 -> 4 A1
710 6 0.00000000 3 A1 -> 2 B1
711 7 0.00000000 2 A1 -> 2 B1
712 8 0.00000000 1 A1 -> 2 B1
713 9 0.00000000 1 B2 -> 4 A1
714 10 0.00000000 1 B2 -> 2 B1
715
716 D2(MP1) = 0.09118486
717
718 CPHF: iter = 1 rms(P) = 0.0033340799 eps = 0.0000000100
719 CPHF: iter = 2 rms(P) = 0.0003675127 eps = 0.0000000100
720 CPHF: iter = 3 rms(P) = 0.0000000215 eps = 0.0000000100
721 CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100
722
723 Total MP2 gradient [au]:
724 1 O 0.0000000000 0.0000000000 0.0000140351
725 2 H 0.0000126351 -0.0000000000 -0.0000070176
726 3 H -0.0000126351 0.0000000000 -0.0000070176
727
728 Max Gradient : 0.0000140351 0.0001000000 yes
729 Max Displacement : 0.0000301391 0.0001000000 yes
730 Gradient*Displace: 0.0000000009 0.0001000000 yes
731
732 All convergence criteria have been met.
733 The optimization has converged.
734
735 Value of the MolecularEnergy: -75.0061363103
736
737 MBPT2:
738 Function Parameters:
739 value_accuracy = 2.890744e-09 (1.000000e-06) (computed)
740 gradient_accuracy = 0.000000e+00 (4.289606e-07) (computed)
741 hessian_accuracy = 0.000000e+00 (1.000000e-04)
742
743 Molecular Coordinates:
744 IntMolecularCoor Parameters:
745 update_bmat = no
746 scale_bonds = 1
747 scale_bends = 1
748 scale_tors = 1
749 scale_outs = 1
750 symmetry_tolerance = 1.000000e-05
751 simple_tolerance = 1.000000e-03
752 coordinate_tolerance = 1.000000e-07
753 have_fixed_values = 0
754 max_update_steps = 100
755 max_update_disp = 0.500000
756 have_fixed_values = 0
757
758 Molecular formula: H2O
759 molecule<Molecule>: (
760 symmetry = c2v
761 unit = "angstrom"
762 { n atoms geometry }={
763 1 O [ 0.0000000000 -0.0000000000 0.4464762200]
764 2 H [ 0.7606568324 0.0000000000 -0.2232381100]
765 3 H [ -0.7606568324 -0.0000000000 -0.2232381100]
766 }
767 )
768 Atomic Masses:
769 15.99491 1.00783 1.00783
770
771 Bonds:
772 STRE s1 1.01347 1 2 O-H
773 STRE s2 1.01347 1 3 O-H
774 Bends:
775 BEND b1 97.27590 2 1 3 H-O-H
776
777 SymmMolecularCoor Parameters:
778 change_coordinates = no
779 transform_hessian = yes
780 max_kappa2 = 10.000000
781
782 GaussianBasisSet:
783 nbasis = 7
784 nshell = 4
785 nprim = 12
786 name = "STO-3G"
787 Reference Wavefunction:
788 Function Parameters:
789 value_accuracy = 2.890744e-11 (1.000000e-08) (computed)
790 gradient_accuracy = 0.000000e+00 (1.000000e-06)
791 hessian_accuracy = 0.000000e+00 (1.000000e-04)
792
793 Molecule:
794 Molecular formula: H2O
795 molecule<Molecule>: (
796 symmetry = c2v
797 unit = "angstrom"
798 { n atoms geometry }={
799 1 O [ 0.0000000000 -0.0000000000 0.4464762200]
800 2 H [ 0.7606568324 0.0000000000 -0.2232381100]
801 3 H [ -0.7606568324 -0.0000000000 -0.2232381100]
802 }
803 )
804 Atomic Masses:
805 15.99491 1.00783 1.00783
806
807 GaussianBasisSet:
808 nbasis = 7
809 nshell = 4
810 nprim = 12
811 name = "STO-3G"
812 SCF Parameters:
813 maxiter = 40
814 density_reset_frequency = 10
815 level_shift = 0.000000
816
817 CLSCF Parameters:
818 charge = 0
819 ndocc = 5
820 docc = [ 3 0 1 1 ]
821
822
823 The following keywords in "h2o_mp200sto3gc2vopt.in" were ignored:
824 mpqc:mole:reference:guess_wavefunction:multiplicity
825 mpqc:mole:reference:multiplicity
826
827 CPU Wall
828mpqc: 0.81 0.86
829 calc: 0.62 0.67
830 mp2-mem: 0.60 0.64
831 Laj: 0.03 0.04
832 make_gmat for Laj: 0.02 0.03
833 gmat: 0.02 0.03
834 Pab and Wab: 0.00 0.00
835 Pkj and Wkj: 0.01 0.02
836 make_gmat for Wkj: 0.00 0.01
837 gmat: 0.00 0.01
838 cphf: 0.07 0.06
839 gmat: 0.06 0.05
840 hcore contrib.: 0.01 0.02
841 mp2 passes: 0.06 0.08
842 1. q.b.t.: 0.00 0.00
843 2. q.b.t.: 0.00 0.00
844 3. q.t.: 0.00 0.00
845 3.qbt+4.qbt+non-sep contrib.: 0.02 0.04
846 4. q.t.: 0.00 0.00
847 Pab and Wab: 0.00 0.00
848 Pkj and Wkj: 0.00 0.00
849 Waj and Laj: 0.00 0.00
850 compute ecorr: 0.00 0.00
851 divide (ia|jb)'s: 0.00 0.00
852 erep+1.qt+2.qt: 0.04 0.04
853 overlap contrib.: 0.01 0.01
854 sep 2PDM contrib.: 0.04 0.03
855 vector: 0.20 0.21
856 density: 0.00 0.01
857 evals: 0.02 0.01
858 extrap: 0.03 0.03
859 fock: 0.08 0.10
860 accum: 0.00 0.00
861 ao_gmat: 0.02 0.03
862 start thread: 0.01 0.01
863 stop thread: 0.00 0.01
864 init pmax: 0.00 0.00
865 local data: 0.00 0.00
866 setup: 0.03 0.03
867 sum: 0.00 0.00
868 symm: 0.01 0.04
869 input: 0.18 0.18
870 vector: 0.04 0.04
871 density: 0.01 0.00
872 evals: 0.00 0.00
873 extrap: 0.00 0.01
874 fock: 0.03 0.02
875 accum: 0.00 0.00
876 ao_gmat: 0.01 0.01
877 start thread: 0.01 0.00
878 stop thread: 0.00 0.00
879 init pmax: 0.00 0.00
880 local data: 0.00 0.00
881 setup: 0.01 0.01
882 sum: 0.00 0.00
883 symm: 0.00 0.01
884
885 End Time: Mon Apr 8 08:26:23 2002
886
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