source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/ckpt_1mp2.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: 8.4 KB
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1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n65
7 Start Time: Sun Jan 9 18:50:30 2005
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 1).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 1
13
14 Using IntegralV3 by default for molecular integrals evaluation
15
16 Reading file /home/cljanss/src/SC/lib/atominfo.kv.
17
18 Restored <MBPT2> from ckpt_0mp2.wfn
19
20 Molecular formula H2O
21
22 MPQC options:
23 matrixkit = <ReplSCMatrixKit>
24 filename = ckpt_1mp2
25 restart_file = ckpt_0mp2.wfn
26 restart = yes
27 checkpoint = yes
28 savestate = yes
29 do_energy = yes
30 do_gradient = yes
31 optimize = no
32 write_pdb = no
33 print_mole = yes
34 print_timings = yes
35
36 Value of the MolecularEnergy: -74.9957459265
37
38
39 Entered memgrp based MP2 routine
40 nproc = 1
41 Memory available per node: 16000000 Bytes
42 Static memory used per node: 1736 Bytes
43 Total memory used per node: 20616 Bytes
44 Memory required for one pass: 20616 Bytes
45 Minimum memory required: 8968 Bytes
46 Batch size: 5
47 npass rest nbasis nshell nfuncmax
48 1 0 7 4 4
49 nocc nvir nfzc nfzv
50 5 2 0 0
51
52 Memory used for integral intermediates: 57422 Bytes
53 Memory used for integral storage: 15921962 Bytes
54 Size of global distributed array: 9800 Bytes
55 Beginning pass 1
56 Begin loop over shells (erep, 1.+2. q.t.)
57 working on shell pair ( 0 0), 0.000% complete (0 of 10)
58 working on shell pair ( 1 0), 10.000% complete (1 of 10)
59 working on shell pair ( 1 1), 20.000% complete (2 of 10)
60 working on shell pair ( 2 0), 30.000% complete (3 of 10)
61 working on shell pair ( 2 1), 40.000% complete (4 of 10)
62 working on shell pair ( 2 2), 50.000% complete (5 of 10)
63 working on shell pair ( 3 0), 60.000% complete (6 of 10)
64 working on shell pair ( 3 1), 70.000% complete (7 of 10)
65 working on shell pair ( 3 2), 80.000% complete (8 of 10)
66 working on shell pair ( 3 3), 90.000% complete (9 of 10)
67 End of loop over shells
68 Begin third q.t.
69 End of third q.t.
70 Begin fourth q.t.
71 End of fourth q.t.
72 Begin third and fourth q.b.t.
73 working on shell pair ( 0 0), 0.000% complete (0 of 10)
74 working on shell pair ( 1 0), 10.000% complete (1 of 10)
75 working on shell pair ( 1 1), 20.000% complete (2 of 10)
76 working on shell pair ( 2 0), 30.000% complete (3 of 10)
77 working on shell pair ( 2 1), 40.000% complete (4 of 10)
78 working on shell pair ( 2 2), 50.000% complete (5 of 10)
79 working on shell pair ( 3 0), 60.000% complete (6 of 10)
80 working on shell pair ( 3 1), 70.000% complete (7 of 10)
81 working on shell pair ( 3 2), 80.000% complete (8 of 10)
82 working on shell pair ( 3 3), 90.000% complete (9 of 10)
83 End of third and fourth q.b.t.
84 Done with pass 1
85
86 Largest first order coefficients (unique):
87 1 -0.05481866 1 B1 1 B1 -> 2 B1 2 B1 (+-+-)
88 2 -0.03186323 3 A1 3 A1 -> 4 A1 4 A1 (+-+-)
89 3 -0.03140095 3 A1 1 B1 -> 4 A1 2 B1 (+-+-)
90 4 -0.03056878 1 B1 1 B1 -> 4 A1 4 A1 (+-+-)
91 5 -0.02802046 3 A1 3 A1 -> 2 B1 2 B1 (+-+-)
92 6 -0.02720709 2 A1 2 A1 -> 4 A1 4 A1 (+-+-)
93 7 0.02397865 1 B1 2 A1 -> 2 B1 4 A1 (+-+-)
94 8 0.02153057 3 A1 2 A1 -> 4 A1 4 A1 (+-+-)
95 9 -0.01973867 1 B2 1 B2 -> 4 A1 4 A1 (+-+-)
96 10 -0.01868584 3 A1 1 B1 -> 2 B1 4 A1 (+-+-)
97
98 RHF energy [au]: -74.960702481928
99 MP2 correlation energy [au]: -0.035043444533
100 MP2 energy [au]: -74.995745926461
101
102 D1(MP2) = 0.00619445
103 S2 matrix 1-norm = 0.00705024
104 S2 matrix inf-norm = 0.00612560
105 S2 diagnostic = 0.00213415
106
107 Largest S2 values (unique determinants):
108 1 -0.00612560 3 A1 -> 4 A1
109 2 -0.00267857 1 B1 -> 2 B1
110 3 0.00092097 2 A1 -> 4 A1
111 4 -0.00000367 1 A1 -> 4 A1
112 5 0.00000000 3 A1 -> 2 B1
113 6 0.00000000 2 A1 -> 2 B1
114 7 -0.00000000 1 B1 -> 4 A1
115 8 0.00000000 1 A1 -> 2 B1
116 9 0.00000000 1 B2 -> 4 A1
117 10 0.00000000 1 B2 -> 2 B1
118
119 D2(MP1) = 0.07895280
120
121 CPHF: iter = 1 rms(P) = 0.0008615939 eps = 0.0000000100
122 CPHF: iter = 2 rms(P) = 0.0000462272 eps = 0.0000000100
123 CPHF: iter = 3 rms(P) = 0.0000001907 eps = 0.0000000100
124 CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100
125
126 Total MP2 gradient [au]:
127 1 O 0.0000000000 -0.0000000000 -0.1043510778
128 2 H -0.0273216655 -0.0000000000 0.0521755389
129 3 H 0.0273216655 0.0000000000 0.0521755389
130
131 Gradient of the MolecularEnergy:
132 1 0.0000000000
133 2 -0.0000000000
134 3 -0.1043510778
135 4 -0.0273216655
136 5 -0.0000000000
137 6 0.0521755389
138 7 0.0273216655
139 8 0.0000000000
140 9 0.0521755389
141
142 MBPT2:
143 Function Parameters:
144 value_accuracy = 1.868197e-07 (1.000000e-06) (computed)
145 gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
146 hessian_accuracy = 0.000000e+00 (1.000000e-04)
147
148 Molecule:
149 Molecular formula: H2O
150 molecule<Molecule>: (
151 symmetry = c2v
152 unit = "angstrom"
153 { n atoms geometry }={
154 1 O [ 0.0000000000 0.0000000000 0.3693729400]
155 2 H [ 0.7839759000 0.0000000000 -0.1846864700]
156 3 H [ -0.7839759000 -0.0000000000 -0.1846864700]
157 }
158 )
159 Atomic Masses:
160 15.99491 1.00783 1.00783
161
162 GaussianBasisSet:
163 nbasis = 7
164 nshell = 4
165 nprim = 12
166 name = "STO-3G"
167 Reference Wavefunction:
168 Function Parameters:
169 value_accuracy = 1.868197e-09 (1.000000e-08) (computed)
170 gradient_accuracy = 0.000000e+00 (1.000000e-06)
171 hessian_accuracy = 0.000000e+00 (1.000000e-04)
172
173 Molecule:
174 Molecular formula: H2O
175 molecule<Molecule>: (
176 symmetry = c2v
177 unit = "angstrom"
178 { n atoms geometry }={
179 1 O [ 0.0000000000 0.0000000000 0.3693729400]
180 2 H [ 0.7839759000 0.0000000000 -0.1846864700]
181 3 H [ -0.7839759000 -0.0000000000 -0.1846864700]
182 }
183 )
184 Atomic Masses:
185 15.99491 1.00783 1.00783
186
187 GaussianBasisSet:
188 nbasis = 7
189 nshell = 4
190 nprim = 12
191 name = "STO-3G"
192 SCF Parameters:
193 maxiter = 40
194 density_reset_frequency = 10
195 level_shift = 0.000000
196
197 CLSCF Parameters:
198 charge = 0.0000000000
199 ndocc = 5
200 docc = [ 3 0 1 1 ]
201
202
203 CPU Wall
204mpqc: 0.07 0.07
205 calc: 0.04 0.04
206 mp2-mem: 0.04 0.04
207 Laj: 0.00 0.00
208 make_gmat for Laj: 0.00 0.00
209 gmat: 0.00 0.00
210 Pab and Wab: 0.00 0.00
211 Pkj and Wkj: 0.00 0.00
212 make_gmat for Wkj: 0.00 0.00
213 gmat: 0.00 0.00
214 cphf: 0.01 0.01
215 gmat: 0.01 0.00
216 hcore contrib.: 0.00 0.00
217 mp2 passes: 0.01 0.01
218 1. q.b.t.: 0.00 0.00
219 2. q.b.t.: 0.00 0.00
220 3. q.t.: 0.00 0.00
221 3.qbt+4.qbt+non-sep contrib.: 0.00 0.00
222 4. q.t.: 0.00 0.00
223 Pab and Wab: 0.00 0.00
224 Pkj and Wkj: 0.00 0.00
225 Waj and Laj: 0.00 0.00
226 compute ecorr: 0.00 0.00
227 divide (ia|jb)'s: 0.00 0.00
228 erep+1.qt+2.qt: 0.01 0.00
229 overlap contrib.: 0.00 0.00
230 sep 2PDM contrib.: 0.01 0.00
231 input: 0.03 0.03
232
233 End Time: Sun Jan 9 18:50:30 2005
234
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