source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_bhscfccpvqzc2v.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: 8.0 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@n70
7 Start Time: Sun Jan 9 18:47:34 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 IntCoorGen: generated 1 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 0 coordinates
22 found 1 variable coordinates
23 found 0 constant coordinates
24 Reading file /home/cljanss/src/SC/lib/basis/cc-pvqz.kv.
25 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
26
27 CLSCF::init: total charge = 0
28
29 docc = [ 3 0 0 0 ]
30 nbasis = 6
31
32 CLSCF::init: total charge = 0
33
34 docc = [ 3 0 0 0 ]
35 nbasis = 85
36
37 Molecular formula HB
38
39 MPQC options:
40 matrixkit = <ReplSCMatrixKit>
41 filename = basis1_bhscfccpvqzc2v
42 restart_file = basis1_bhscfccpvqzc2v.ckpt
43 restart = no
44 checkpoint = no
45 savestate = no
46 do_energy = yes
47 do_gradient = yes
48 optimize = no
49 write_pdb = no
50 print_mole = yes
51 print_timings = yes
52
53
54 SCF::compute: energy accuracy = 1.0000000e-08
55
56 integral intermediate storage = 3450628 bytes
57 integral cache = 28490892 bytes
58 Projecting guess wavefunction into the present basis set
59
60 SCF::compute: energy accuracy = 1.0000000e-06
61
62 integral intermediate storage = 12398 bytes
63 integral cache = 31987266 bytes
64 Starting from core Hamiltonian guess
65
66 Using symmetric orthogonalization.
67 n(basis): 4 0 1 1
68 Maximum orthogonalization residual = 1.70493
69 Minimum orthogonalization residual = 0.329033
70 nuclear repulsion energy = 2.1511270285
71
72 510 integrals
73 iter 1 energy = -24.6609662633 delta = 6.84780e-01
74 510 integrals
75 iter 2 energy = -24.7471567876 delta = 1.73042e-01
76 510 integrals
77 iter 3 energy = -24.7526977429 delta = 5.60758e-02
78 510 integrals
79 iter 4 energy = -24.7528249228 delta = 7.71668e-03
80 510 integrals
81 iter 5 energy = -24.7528265558 delta = 9.69742e-04
82 510 integrals
83 iter 6 energy = -24.7528265559 delta = 1.02427e-05
84
85 HOMO is 3 A1 = -0.246498
86 LUMO is 1 B1 = 0.269965
87
88 total scf energy = -24.7528265559
89
90 Projecting the guess density.
91
92 The number of electrons in the guess density = 6
93 Using symmetric orthogonalization.
94 n(basis): 35 10 20 20
95 Maximum orthogonalization residual = 4.95754
96 Minimum orthogonalization residual = 0.000500462
97 The number of electrons in the projected density = 5.99842
98
99 nuclear repulsion energy = 2.1511270285
100
101 7369090 integrals
102 iter 1 energy = -25.0386398905 delta = 3.85190e-02
103 7369090 integrals
104 iter 2 energy = -25.1272477740 delta = 1.03787e-02
105 7369090 integrals
106 iter 3 energy = -25.1308404035 delta = 2.78524e-03
107 7369090 integrals
108 iter 4 energy = -25.1312685058 delta = 1.03713e-03
109 7369090 integrals
110 iter 5 energy = -25.1313140693 delta = 3.96018e-04
111 7369090 integrals
112 iter 6 energy = -25.1313150232 delta = 5.11971e-05
113 7369090 integrals
114 iter 7 energy = -25.1313150546 delta = 1.06650e-05
115 7369090 integrals
116 iter 8 energy = -25.1313150560 delta = 2.41495e-06
117 7369090 integrals
118 iter 9 energy = -25.1313150560 delta = 3.42148e-07
119 7369090 integrals
120 iter 10 energy = -25.1313150560 delta = 2.36812e-08
121
122 HOMO is 3 A1 = -0.347993
123 LUMO is 1 B1 = 0.043740
124
125 total scf energy = -25.1313150560
126
127 SCF::compute: gradient accuracy = 1.0000000e-06
128
129 Total Gradient:
130 1 B 0.0000000000 0.0000000000 -0.0038677814
131 2 H 0.0000000000 0.0000000000 0.0038677814
132Value of the MolecularEnergy: -25.1313150560
133
134
135 Gradient of the MolecularEnergy:
136 1 0.0038677814
137
138 Function Parameters:
139 value_accuracy = 9.801868e-09 (1.000000e-08) (computed)
140 gradient_accuracy = 9.801868e-07 (1.000000e-06) (computed)
141 hessian_accuracy = 0.000000e+00 (1.000000e-04)
142
143 Molecular Coordinates:
144 IntMolecularCoor Parameters:
145 update_bmat = no
146 scale_bonds = 1.0000000000
147 scale_bends = 1.0000000000
148 scale_tors = 1.0000000000
149 scale_outs = 1.0000000000
150 symmetry_tolerance = 1.000000e-05
151 simple_tolerance = 1.000000e-03
152 coordinate_tolerance = 1.000000e-07
153 have_fixed_values = 0
154 max_update_steps = 100
155 max_update_disp = 0.500000
156 have_fixed_values = 0
157
158 Molecular formula: HB
159 molecule<Molecule>: (
160 symmetry = c2v
161 unit = "angstrom"
162 { n atoms geometry }={
163 1 B [ 0.0000000000 0.0000000000 0.0000000000]
164 2 H [ 0.0000000000 0.0000000000 1.2300000000]
165 }
166 )
167 Atomic Masses:
168 11.00931 1.00783
169
170 Bonds:
171 STRE s1 1.23000 1 2 B-H
172
173 SymmMolecularCoor Parameters:
174 change_coordinates = no
175 transform_hessian = yes
176 max_kappa2 = 10.000000
177
178 GaussianBasisSet:
179 nbasis = 85
180 nshell = 24
181 nprim = 36
182 name = "cc-pVQZ"
183 Natural Population Analysis:
184 n atom charge ne(S) ne(P) ne(D) ne(F) ne(G)
185 1 B 0.379047 3.813035 0.803467 0.004289 0.000106 0.000057
186 2 H -0.379047 1.372521 0.005770 0.000696 0.000060
187
188 SCF Parameters:
189 maxiter = 40
190 density_reset_frequency = 10
191 level_shift = 0.000000
192
193 CLSCF Parameters:
194 charge = 0.0000000000
195 ndocc = 3
196 docc = [ 3 0 0 0 ]
197
198 The following keywords in "basis1_bhscfccpvqzc2v.in" were ignored:
199 mpqc:mole:guess_wavefunction:multiplicity
200 mpqc:mole:multiplicity
201
202 CPU Wall
203mpqc: 20.97 21.03
204 NAO: 0.11 0.11
205 calc: 20.79 20.82
206 compute gradient: 5.29 5.29
207 nuc rep: 0.00 0.00
208 one electron gradient: 0.11 0.11
209 overlap gradient: 0.04 0.05
210 two electron gradient: 5.14 5.14
211 contribution: 4.68 4.68
212 start thread: 4.68 4.68
213 stop thread: 0.00 0.00
214 setup: 0.46 0.46
215 vector: 15.50 15.52
216 density: 0.01 0.01
217 evals: 0.01 0.02
218 extrap: 0.02 0.02
219 fock: 15.25 15.30
220 accum: 0.00 0.00
221 ao_gmat: 14.89 14.91
222 start thread: 14.89 14.90
223 stop thread: 0.00 0.00
224 init pmax: 0.00 0.00
225 local data: 0.03 0.02
226 setup: 0.16 0.15
227 sum: 0.00 0.00
228 symm: 0.15 0.17
229 vector: 0.02 0.02
230 density: 0.01 0.00
231 evals: 0.00 0.00
232 extrap: 0.00 0.00
233 fock: 0.01 0.01
234 accum: 0.00 0.00
235 ao_gmat: 0.01 0.00
236 start thread: 0.01 0.00
237 stop thread: 0.00 0.00
238 init pmax: 0.00 0.00
239 local data: 0.00 0.00
240 setup: 0.00 0.00
241 sum: 0.00 0.00
242 symm: 0.00 0.00
243 input: 0.07 0.10
244
245 End Time: Sun Jan 9 18:47:55 2005
246
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