source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_beh2scf321ppgd2h.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
RevLine 
[0b990d]1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n66
7 Start Time: Sun Jan 9 18:47:17 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/3-21PPg.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): 7 0 0 0 0 6 3 3
69 Maximum orthogonalization residual = 4.7227
70 Minimum orthogonalization residual = 0.00785975
71 The number of electrons in the projected density = 5.99509
72
73 docc = [ 2 0 0 0 0 1 0 0 ]
74 nbasis = 19
75
76 Molecular formula H2Be
77
78 MPQC options:
79 matrixkit = <ReplSCMatrixKit>
80 filename = basis1_beh2scf321ppgd2h
81 restart_file = basis1_beh2scf321ppgd2h.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 = 20567 bytes
96 integral cache = 31976393 bytes
97 nuclear repulsion energy = 3.4600050896
98
99 14810 integrals
100 iter 1 energy = -15.6593096623 delta = 1.61790e-01
101 14901 integrals
102 iter 2 energy = -15.6736251517 delta = 1.75707e-02
103 14868 integrals
104 iter 3 energy = -15.6740196637 delta = 4.72281e-03
105 14901 integrals
106 iter 4 energy = -15.6740350106 delta = 1.54494e-03
107 14901 integrals
108 iter 5 energy = -15.6740350939 delta = 1.10872e-04
109 14902 integrals
110 iter 6 energy = -15.6740350941 delta = 2.26194e-06
111 14887 integrals
112 iter 7 energy = -15.6740350942 delta = 4.42474e-07
113 14902 integrals
114 iter 8 energy = -15.6740350942 delta = 4.50764e-08
115 14874 integrals
116 iter 9 energy = -15.6740350942 delta = 1.02925e-08
117
118 HOMO is 1 B1u = -0.453620
119 LUMO is 1 B2u = 0.033958
120
121 total scf energy = -15.6740350942
122
123 SCF::compute: gradient accuracy = 1.0000000e-06
124
125 Total Gradient:
126 1 Be 0.0000000000 0.0000000000 -0.0000000000
127 2 H 0.0000000000 0.0000000000 -0.0130540686
128 3 H 0.0000000000 0.0000000000 0.0130540686
129Value of the MolecularEnergy: -15.6740350942
130
131
132 Gradient of the MolecularEnergy:
133 1 -0.0184612408
134
135 Function Parameters:
136 value_accuracy = 1.894810e-10 (1.000000e-08) (computed)
137 gradient_accuracy = 1.894810e-08 (1.000000e-06) (computed)
138 hessian_accuracy = 0.000000e+00 (1.000000e-04)
139
140 Molecular Coordinates:
141 IntMolecularCoor Parameters:
142 update_bmat = no
143 scale_bonds = 1.0000000000
144 scale_bends = 1.0000000000
145 scale_tors = 1.0000000000
146 scale_outs = 1.0000000000
147 symmetry_tolerance = 1.000000e-05
148 simple_tolerance = 1.000000e-03
149 coordinate_tolerance = 1.000000e-07
150 have_fixed_values = 0
151 max_update_steps = 100
152 max_update_disp = 0.500000
153 have_fixed_values = 0
154
155 Molecular formula: H2Be
156 molecule<Molecule>: (
157 symmetry = d2h
158 unit = "angstrom"
159 { n atoms geometry }={
160 1 Be [ 0.0000000000 0.0000000000 0.0000000000]
161 2 H [ 0.0000000000 0.0000000000 1.3000000000]
162 3 H [ 0.0000000000 0.0000000000 -1.3000000000]
163 }
164 )
165 Atomic Masses:
166 9.01218 1.00783 1.00783
167
168 Bonds:
169 STRE s1 1.30000 1 2 Be-H
170 STRE s2 1.30000 1 3 Be-H
171 Bends:
172 LINIP b1 0.00000 2 1 3 H-Be-H
173 LINOP b2 0.00000 2 1 3 H-Be-H
174
175 SymmMolecularCoor Parameters:
176 change_coordinates = no
177 transform_hessian = yes
178 max_kappa2 = 10.000000
179
180 GaussianBasisSet:
181 nbasis = 19
182 nshell = 10
183 nprim = 15
184 name = "3-21++G"
185 Natural Population Analysis:
186 n atom charge ne(S) ne(P)
187 1 Be 1.211443 2.670200 0.118357
188 2 H -0.605722 1.605722
189 3 H -0.605722 1.605722
190
191 SCF Parameters:
192 maxiter = 40
193 density_reset_frequency = 10
194 level_shift = 0.000000
195
196 CLSCF Parameters:
197 charge = 0.0000000000
198 ndocc = 3
199 docc = [ 2 0 0 0 0 1 0 0 ]
200
201 The following keywords in "basis1_beh2scf321ppgd2h.in" were ignored:
202 mpqc:mole:guess_wavefunction:multiplicity
203 mpqc:mole:multiplicity
204
205 CPU Wall
206mpqc: 0.21 0.21
207 NAO: 0.01 0.01
208 calc: 0.11 0.11
209 compute gradient: 0.03 0.02
210 nuc rep: 0.00 0.00
211 one electron gradient: 0.00 0.01
212 overlap gradient: 0.01 0.00
213 two electron gradient: 0.02 0.01
214 contribution: 0.01 0.01
215 start thread: 0.01 0.01
216 stop thread: 0.00 0.00
217 setup: 0.01 0.00
218 vector: 0.08 0.08
219 density: 0.00 0.00
220 evals: 0.00 0.00
221 extrap: 0.01 0.01
222 fock: 0.07 0.06
223 accum: 0.00 0.00
224 ao_gmat: 0.02 0.02
225 start thread: 0.02 0.01
226 stop thread: 0.00 0.00
227 init pmax: 0.00 0.00
228 local data: 0.00 0.00
229 setup: 0.03 0.02
230 sum: 0.00 0.00
231 symm: 0.02 0.02
232 input: 0.09 0.09
233 vector: 0.02 0.02
234 density: 0.00 0.00
235 evals: 0.01 0.00
236 extrap: 0.00 0.00
237 fock: 0.01 0.01
238 accum: 0.00 0.00
239 ao_gmat: 0.00 0.00
240 start thread: 0.00 0.00
241 stop thread: 0.00 0.00
242 init pmax: 0.00 0.00
243 local data: 0.00 0.00
244 setup: 0.00 0.01
245 sum: 0.00 0.00
246 symm: 0.01 0.01
247
248 End Time: Sun Jan 9 18:47:17 2005
249
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