source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_alhscfsto6gc2v.out

Candidate_v1.6.1
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: 7.5 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@n93
7 Start Time: Sun Jan 9 18:47:40 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/sto-6g.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): 6 0 2 2
33 Maximum orthogonalization residual = 1.6345
34 Minimum orthogonalization residual = 0.420528
35 docc = [ 5 0 1 1 ]
36 nbasis = 10
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 = 31983182 bytes
46 nuclear repulsion energy = 4.1692752952
47
48 2662 integrals
49 iter 1 energy = -239.2358205773 delta = 7.21225e-01
50 2657 integrals
51 iter 2 energy = -239.4917286154 delta = 1.77776e-01
52 2662 integrals
53 iter 3 energy = -239.4957148813 delta = 2.36302e-02
54 2662 integrals
55 iter 4 energy = -239.4957563010 delta = 2.34027e-03
56 2653 integrals
57 iter 5 energy = -239.4957570653 delta = 2.54080e-04
58 2662 integrals
59 iter 6 energy = -239.4957568385 delta = 2.26459e-05
60
61 HOMO is 5 A1 = -0.133109
62 LUMO is 2 B1 = 0.366404
63
64 total scf energy = -239.4957568385
65
66 Projecting the guess density.
67
68 The number of electrons in the guess density = 14
69 Using symmetric orthogonalization.
70 n(basis): 6 0 2 2
71 Maximum orthogonalization residual = 1.63502
72 Minimum orthogonalization residual = 0.421177
73 The number of electrons in the projected density = 13.9949
74
75 docc = [ 5 0 1 1 ]
76 nbasis = 10
77
78 Molecular formula HAl
79
80 MPQC options:
81 matrixkit = <ReplSCMatrixKit>
82 filename = basis2_alhscfsto6gc2v
83 restart_file = basis2_alhscfsto6gc2v.ckpt
84 restart = no
85 checkpoint = no
86 savestate = no
87 do_energy = yes
88 do_gradient = yes
89 optimize = no
90 write_pdb = no
91 print_mole = yes
92 print_timings = yes
93
94
95 SCF::compute: energy accuracy = 1.0000000e-08
96
97 integral intermediate storage = 40130 bytes
98 integral cache = 31958990 bytes
99 nuclear repulsion energy = 4.1692752952
100
101 2662 integrals
102 iter 1 energy = -241.4567012394 delta = 7.35871e-01
103 2662 integrals
104 iter 2 energy = -241.4569495305 delta = 2.46403e-03
105 2657 integrals
106 iter 3 energy = -241.4569516668 delta = 4.19933e-04
107 2662 integrals
108 iter 4 energy = -241.4569519277 delta = 9.57360e-05
109 2657 integrals
110 iter 5 energy = -241.4569519219 delta = 1.14424e-05
111 2662 integrals
112 iter 6 energy = -241.4569519284 delta = 4.56864e-07
113 2662 integrals
114 iter 7 energy = -241.4569519284 delta = 1.56541e-08
115
116 HOMO is 5 A1 = -0.131784
117 LUMO is 2 B2 = 0.368730
118
119 total scf energy = -241.4569519284
120
121 SCF::compute: gradient accuracy = 1.0000000e-06
122
123 Total Gradient:
124 1 Al 0.0000000000 0.0000000000 -0.0333001111
125 2 H 0.0000000000 0.0000000000 0.0333001111
126Value of the MolecularEnergy: -241.4569519284
127
128
129 Gradient of the MolecularEnergy:
130 1 0.0333001111
131
132 Function Parameters:
133 value_accuracy = 2.926121e-10 (1.000000e-08) (computed)
134 gradient_accuracy = 2.926121e-08 (1.000000e-06) (computed)
135 hessian_accuracy = 0.000000e+00 (1.000000e-04)
136
137 Molecular Coordinates:
138 IntMolecularCoor Parameters:
139 update_bmat = no
140 scale_bonds = 1.0000000000
141 scale_bends = 1.0000000000
142 scale_tors = 1.0000000000
143 scale_outs = 1.0000000000
144 symmetry_tolerance = 1.000000e-05
145 simple_tolerance = 1.000000e-03
146 coordinate_tolerance = 1.000000e-07
147 have_fixed_values = 0
148 max_update_steps = 100
149 max_update_disp = 0.500000
150 have_fixed_values = 0
151
152 Molecular formula: HAl
153 molecule<Molecule>: (
154 symmetry = c2v
155 unit = "angstrom"
156 { n atoms geometry }={
157 1 Al [ 0.0000000000 0.0000000000 0.0000000000]
158 2 H [ 0.0000000000 0.0000000000 1.6500000000]
159 }
160 )
161 Atomic Masses:
162 26.98154 1.00783
163
164 Bonds:
165 STRE s1 1.65000 1 2 Al-H
166
167 SymmMolecularCoor Parameters:
168 change_coordinates = no
169 transform_hessian = yes
170 max_kappa2 = 10.000000
171
172 GaussianBasisSet:
173 nbasis = 10
174 nshell = 4
175 nprim = 24
176 name = "STO-6G"
177 Natural Population Analysis:
178 n atom charge ne(S) ne(P)
179 1 Al 0.604800 5.890412 6.504788
180 2 H -0.604800 1.604800
181
182 SCF Parameters:
183 maxiter = 40
184 density_reset_frequency = 10
185 level_shift = 0.000000
186
187 CLSCF Parameters:
188 charge = 0.0000000000
189 ndocc = 7
190 docc = [ 5 0 1 1 ]
191
192 The following keywords in "basis2_alhscfsto6gc2v.in" were ignored:
193 mpqc:mole:guess_wavefunction:multiplicity
194 mpqc:mole:multiplicity
195
196 CPU Wall
197mpqc: 0.44 0.44
198 NAO: 0.00 0.00
199 calc: 0.34 0.34
200 compute gradient: 0.15 0.15
201 nuc rep: 0.00 0.00
202 one electron gradient: 0.00 0.00
203 overlap gradient: 0.00 0.00
204 two electron gradient: 0.15 0.15
205 contribution: 0.05 0.04
206 start thread: 0.05 0.04
207 stop thread: 0.00 0.00
208 setup: 0.10 0.10
209 vector: 0.19 0.18
210 density: 0.00 0.00
211 evals: 0.00 0.00
212 extrap: 0.00 0.00
213 fock: 0.16 0.16
214 accum: 0.00 0.00
215 ao_gmat: 0.13 0.15
216 start thread: 0.13 0.15
217 stop thread: 0.00 0.00
218 init pmax: 0.00 0.00
219 local data: 0.00 0.00
220 setup: 0.01 0.00
221 sum: 0.00 0.00
222 symm: 0.02 0.01
223 input: 0.10 0.10
224 vector: 0.02 0.02
225 density: 0.00 0.00
226 evals: 0.01 0.00
227 extrap: 0.00 0.00
228 fock: 0.01 0.01
229 accum: 0.00 0.00
230 ao_gmat: 0.00 0.00
231 start thread: 0.00 0.00
232 stop thread: 0.00 0.00
233 init pmax: 0.00 0.00
234 local data: 0.00 0.00
235 setup: 0.00 0.00
236 sum: 0.00 0.00
237 symm: 0.01 0.00
238
239 End Time: Sun Jan 9 18:47:41 2005
240
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