source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_nahscfsto2gc2v.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: 7.9 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@n98
7 Start Time: Sun Jan 9 18:48:58 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-2g.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 = 1.67303
34 Minimum orthogonalization residual = 0.397436
35 docc = [ 4 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 = 3.2338609661
47
48 2662 integrals
49 iter 1 energy = -159.8261151657 delta = 5.83684e-01
50 2661 integrals
51 iter 2 energy = -160.2975789536 delta = 1.66187e-01
52 2662 integrals
53 iter 3 energy = -160.3090372439 delta = 2.83656e-02
54 2661 integrals
55 iter 4 energy = -160.3098783645 delta = 8.07536e-03
56 2662 integrals
57 iter 5 energy = -160.3099528514 delta = 2.64234e-03
58 2661 integrals
59 iter 6 energy = -160.3099560937 delta = 7.03002e-04
60 2662 integrals
61 iter 7 energy = -160.3099560473 delta = 1.63236e-05
62 2662 integrals
63 iter 8 energy = -160.3099560473 delta = 1.46274e-06
64
65 HOMO is 4 A1 = -0.092369
66 LUMO is 5 A1 = 0.456627
67
68 total scf energy = -160.3099560473
69
70 Projecting the guess density.
71
72 The number of electrons in the guess density = 12
73 Using symmetric orthogonalization.
74 n(basis): 6 0 2 2
75 Maximum orthogonalization residual = 1.6721
76 Minimum orthogonalization residual = 0.379856
77 The number of electrons in the projected density = 11.8914
78
79 docc = [ 4 0 1 1 ]
80 nbasis = 10
81
82 Molecular formula HNa
83
84 MPQC options:
85 matrixkit = <ReplSCMatrixKit>
86 filename = basis2_nahscfsto2gc2v
87 restart_file = basis2_nahscfsto2gc2v.ckpt
88 restart = no
89 checkpoint = no
90 savestate = no
91 do_energy = yes
92 do_gradient = yes
93 optimize = no
94 write_pdb = no
95 print_mole = yes
96 print_timings = yes
97
98
99 SCF::compute: energy accuracy = 1.0000000e-08
100
101 integral intermediate storage = 11458 bytes
102 integral cache = 31987662 bytes
103 nuclear repulsion energy = 3.2338609661
104
105 2662 integrals
106 iter 1 energy = -155.5860597895 delta = 6.32993e-01
107 2662 integrals
108 iter 2 energy = -155.6644376078 delta = 9.91954e-02
109 2653 integrals
110 iter 3 energy = -155.6650923675 delta = 1.04594e-02
111 2662 integrals
112 iter 4 energy = -155.6651174104 delta = 9.82445e-04
113 2661 integrals
114 iter 5 energy = -155.6651191355 delta = 3.93419e-04
115 2661 integrals
116 iter 6 energy = -155.6651192210 delta = 1.05200e-04
117 2662 integrals
118 iter 7 energy = -155.6651192307 delta = 6.10965e-06
119 2662 integrals
120 iter 8 energy = -155.6651192307 delta = 2.92747e-07
121 2657 integrals
122 iter 9 energy = -155.6651192307 delta = 3.55019e-08
123
124 HOMO is 4 A1 = -0.232464
125 LUMO is 5 A1 = 0.165657
126
127 total scf energy = -155.6651192307
128
129 SCF::compute: gradient accuracy = 1.0000000e-06
130
131 Total Gradient:
132 1 Na 0.0000000000 0.0000000000 0.0096094817
133 2 H 0.0000000000 0.0000000000 -0.0096094817
134Value of the MolecularEnergy: -155.6651192307
135
136
137 Gradient of the MolecularEnergy:
138 1 0.0096094817
139
140 Function Parameters:
141 value_accuracy = 3.499853e-09 (1.000000e-08) (computed)
142 gradient_accuracy = 3.499853e-07 (1.000000e-06) (computed)
143 hessian_accuracy = 0.000000e+00 (1.000000e-04)
144
145 Molecular Coordinates:
146 IntMolecularCoor Parameters:
147 update_bmat = no
148 scale_bonds = 1.0000000000
149 scale_bends = 1.0000000000
150 scale_tors = 1.0000000000
151 scale_outs = 1.0000000000
152 symmetry_tolerance = 1.000000e-05
153 simple_tolerance = 1.000000e-03
154 coordinate_tolerance = 1.000000e-07
155 have_fixed_values = 0
156 max_update_steps = 100
157 max_update_disp = 0.500000
158 have_fixed_values = 0
159
160 Molecular formula: HNa
161 molecule<Molecule>: (
162 symmetry = c2v
163 unit = "angstrom"
164 { n atoms geometry }={
165 1 Na [ 0.0000000000 0.0000000000 0.9000000000]
166 2 H [ 0.0000000000 0.0000000000 -0.9000000000]
167 }
168 )
169 Atomic Masses:
170 22.98977 1.00783
171
172 Bonds:
173 STRE s1 1.80000 1 2 Na-H
174
175 SymmMolecularCoor Parameters:
176 change_coordinates = no
177 transform_hessian = yes
178 max_kappa2 = 10.000000
179
180 GaussianBasisSet:
181 nbasis = 10
182 nshell = 4
183 nprim = 8
184 name = "STO-2G"
185 Natural Population Analysis:
186 n atom charge ne(S) ne(P)
187 1 Na 0.276528 4.673066 6.050406
188 2 H -0.276528 1.276528
189
190 SCF Parameters:
191 maxiter = 40
192 density_reset_frequency = 10
193 level_shift = 0.000000
194
195 CLSCF Parameters:
196 charge = 0.0000000000
197 ndocc = 6
198 docc = [ 4 0 1 1 ]
199
200 The following keywords in "basis2_nahscfsto2gc2v.in" were ignored:
201 mpqc:mole:guess_wavefunction:multiplicity
202 mpqc:mole:multiplicity
203
204 CPU Wall
205mpqc: 0.13 0.13
206 NAO: 0.01 0.00
207 calc: 0.03 0.04
208 compute gradient: 0.01 0.01
209 nuc rep: 0.00 0.00
210 one electron gradient: 0.00 0.00
211 overlap gradient: 0.01 0.00
212 two electron gradient: 0.00 0.00
213 contribution: 0.00 0.00
214 start thread: 0.00 0.00
215 stop thread: 0.00 0.00
216 setup: 0.00 0.00
217 vector: 0.02 0.03
218 density: 0.01 0.00
219 evals: 0.00 0.00
220 extrap: 0.01 0.01
221 fock: 0.00 0.02
222 accum: 0.00 0.00
223 ao_gmat: 0.00 0.00
224 start thread: 0.00 0.00
225 stop thread: 0.00 0.00
226 init pmax: 0.00 0.00
227 local data: 0.00 0.00
228 setup: 0.00 0.01
229 sum: 0.00 0.00
230 symm: 0.00 0.01
231 input: 0.09 0.09
232 vector: 0.03 0.03
233 density: 0.00 0.00
234 evals: 0.00 0.00
235 extrap: 0.01 0.01
236 fock: 0.02 0.02
237 accum: 0.00 0.00
238 ao_gmat: 0.00 0.01
239 start thread: 0.00 0.00
240 stop thread: 0.00 0.00
241 init pmax: 0.00 0.00
242 local data: 0.00 0.00
243 setup: 0.01 0.01
244 sum: 0.00 0.00
245 symm: 0.01 0.01
246
247 End Time: Sun Jan 9 18:48:58 2005
248
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