source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_beh2scf431gd2h.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: 7.8 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@n68
7 Start Time: Sun Jan 9 18:46:04 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 4 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 3 coordinates
22 found 1 variable coordinates
23 found 0 constant coordinates
24 Reading file /home/cljanss/src/SC/lib/basis/4-31g.kv.
25 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
26
27 CLSCF::init: total charge = 0
28
29 Starting from core Hamiltonian guess
30
31 Using symmetric orthogonalization.
32 n(basis): 3 0 0 0 0 2 1 1
33 Maximum orthogonalization residual = 1.78036
34 Minimum orthogonalization residual = 0.220063
35 docc = [ 2 0 0 0 0 1 0 0 ]
36 nbasis = 7
37
38 CLSCF::init: total charge = 0
39
40 Projecting guess wavefunction into the present basis set
41
42 SCF::compute: energy accuracy = 1.0000000e-06
43
44 integral intermediate storage = 15938 bytes
45 integral cache = 31983614 bytes
46 nuclear repulsion energy = 3.4600050896
47
48 565 integrals
49 iter 1 energy = -15.5444771441 delta = 4.81608e-01
50 565 integrals
51 iter 2 energy = -15.5609921596 delta = 5.17665e-02
52 565 integrals
53 iter 3 energy = -15.5612747550 delta = 8.23412e-03
54 565 integrals
55 iter 4 energy = -15.5612780248 delta = 1.04461e-03
56 565 integrals
57 iter 5 energy = -15.5612780338 delta = 5.77150e-05
58
59 HOMO is 1 B1u = -0.427823
60 LUMO is 1 B2u = 0.211050
61
62 total scf energy = -15.5612780338
63
64 Projecting the guess density.
65
66 The number of electrons in the guess density = 6
67 Using symmetric orthogonalization.
68 n(basis): 5 0 0 0 0 4 2 2
69 Maximum orthogonalization residual = 3.13833
70 Minimum orthogonalization residual = 0.0216112
71 The number of electrons in the projected density = 5.99844
72
73 docc = [ 2 0 0 0 0 1 0 0 ]
74 nbasis = 13
75
76 Molecular formula H2Be
77
78 MPQC options:
79 matrixkit = <ReplSCMatrixKit>
80 filename = basis1_beh2scf431gd2h
81 restart_file = basis1_beh2scf431gd2h.ckpt
82 restart = no
83 checkpoint = no
84 savestate = no
85 do_energy = yes
86 do_gradient = yes
87 optimize = no
88 write_pdb = no
89 print_mole = yes
90 print_timings = yes
91
92
93 SCF::compute: energy accuracy = 1.0000000e-08
94
95 integral intermediate storage = 22252 bytes
96 integral cache = 31976292 bytes
97 nuclear repulsion energy = 3.4600050896
98
99 3990 integrals
100 iter 1 energy = -15.7411700920 delta = 2.33566e-01
101 3993 integrals
102 iter 2 energy = -15.7536682910 delta = 2.37303e-02
103 3991 integrals
104 iter 3 energy = -15.7539545127 delta = 5.16242e-03
105 3994 integrals
106 iter 4 energy = -15.7539599203 delta = 9.89478e-04
107 3994 integrals
108 iter 5 energy = -15.7539599725 delta = 8.03368e-05
109 3994 integrals
110 iter 6 energy = -15.7539599732 delta = 7.96845e-06
111 3994 integrals
112 iter 7 energy = -15.7539599732 delta = 6.31994e-07
113
114 HOMO is 1 B1u = -0.450062
115 LUMO is 1 B2u = 0.105630
116
117 total scf energy = -15.7539599732
118
119 SCF::compute: gradient accuracy = 1.0000000e-06
120
121 Total Gradient:
122 1 Be 0.0000000000 0.0000000000 0.0000000000
123 2 H 0.0000000000 0.0000000000 -0.0109056013
124 3 H 0.0000000000 0.0000000000 0.0109056013
125Value of the MolecularEnergy: -15.7539599732
126
127
128 Gradient of the MolecularEnergy:
129 1 -0.0154228492
130
131 Function Parameters:
132 value_accuracy = 7.021346e-09 (1.000000e-08) (computed)
133 gradient_accuracy = 7.021346e-07 (1.000000e-06) (computed)
134 hessian_accuracy = 0.000000e+00 (1.000000e-04)
135
136 Molecular Coordinates:
137 IntMolecularCoor Parameters:
138 update_bmat = no
139 scale_bonds = 1.0000000000
140 scale_bends = 1.0000000000
141 scale_tors = 1.0000000000
142 scale_outs = 1.0000000000
143 symmetry_tolerance = 1.000000e-05
144 simple_tolerance = 1.000000e-03
145 coordinate_tolerance = 1.000000e-07
146 have_fixed_values = 0
147 max_update_steps = 100
148 max_update_disp = 0.500000
149 have_fixed_values = 0
150
151 Molecular formula: H2Be
152 molecule<Molecule>: (
153 symmetry = d2h
154 unit = "angstrom"
155 { n atoms geometry }={
156 1 Be [ 0.0000000000 0.0000000000 0.0000000000]
157 2 H [ 0.0000000000 0.0000000000 1.3000000000]
158 3 H [ 0.0000000000 0.0000000000 -1.3000000000]
159 }
160 )
161 Atomic Masses:
162 9.01218 1.00783 1.00783
163
164 Bonds:
165 STRE s1 1.30000 1 2 Be-H
166 STRE s2 1.30000 1 3 Be-H
167 Bends:
168 LINIP b1 0.00000 2 1 3 H-Be-H
169 LINOP b2 0.00000 2 1 3 H-Be-H
170
171 SymmMolecularCoor Parameters:
172 change_coordinates = no
173 transform_hessian = yes
174 max_kappa2 = 10.000000
175
176 GaussianBasisSet:
177 nbasis = 13
178 nshell = 7
179 nprim = 16
180 name = "4-31G"
181 Natural Population Analysis:
182 n atom charge ne(S) ne(P)
183 1 Be 1.183856 2.687589 0.128555
184 2 H -0.591928 1.591928
185 3 H -0.591928 1.591928
186
187 SCF Parameters:
188 maxiter = 40
189 density_reset_frequency = 10
190 level_shift = 0.000000
191
192 CLSCF Parameters:
193 charge = 0.0000000000
194 ndocc = 3
195 docc = [ 2 0 0 0 0 1 0 0 ]
196
197 The following keywords in "basis1_beh2scf431gd2h.in" were ignored:
198 mpqc:mole:guess_wavefunction:multiplicity
199 mpqc:mole:multiplicity
200
201 CPU Wall
202mpqc: 0.17 0.17
203 NAO: 0.01 0.01
204 calc: 0.07 0.07
205 compute gradient: 0.02 0.02
206 nuc rep: 0.00 0.00
207 one electron gradient: 0.01 0.00
208 overlap gradient: 0.00 0.00
209 two electron gradient: 0.01 0.01
210 contribution: 0.01 0.01
211 start thread: 0.01 0.01
212 stop thread: 0.00 0.00
213 setup: 0.00 0.01
214 vector: 0.05 0.05
215 density: 0.00 0.00
216 evals: 0.00 0.00
217 extrap: 0.00 0.01
218 fock: 0.04 0.03
219 accum: 0.00 0.00
220 ao_gmat: 0.01 0.01
221 start thread: 0.01 0.01
222 stop thread: 0.00 0.00
223 init pmax: 0.00 0.00
224 local data: 0.00 0.00
225 setup: 0.00 0.01
226 sum: 0.00 0.00
227 symm: 0.01 0.01
228 input: 0.09 0.09
229 vector: 0.02 0.02
230 density: 0.00 0.00
231 evals: 0.00 0.00
232 extrap: 0.00 0.00
233 fock: 0.02 0.01
234 accum: 0.00 0.00
235 ao_gmat: 0.00 0.00
236 start thread: 0.00 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: 0.01 0.01
241 sum: 0.00 0.00
242 symm: 0.01 0.01
243
244 End Time: Sun Jan 9 18:46:05 2005
245
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