source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_hfscf631gsc2v.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: 7.8 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n85
7 Start Time: Sun Jan 9 18:49:03 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/6-31gS.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): 4 0 1 1
33 Maximum orthogonalization residual = 1.5583
34 Minimum orthogonalization residual = 0.46927
35 docc = [ 3 0 1 1 ]
36 nbasis = 6
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 = 12398 bytes
45 integral cache = 31987266 bytes
46 nuclear repulsion energy = 4.7625952410
47
48 510 integrals
49 iter 1 energy = -98.3085820448 delta = 9.40176e-01
50 510 integrals
51 iter 2 energy = -98.5527588605 delta = 2.16372e-01
52 510 integrals
53 iter 3 energy = -98.5702034832 delta = 6.76557e-02
54 510 integrals
55 iter 4 energy = -98.5704880239 delta = 7.76117e-03
56 510 integrals
57 iter 5 energy = -98.5704897454 delta = 4.86598e-04
58 510 integrals
59 iter 6 energy = -98.5704897463 delta = 1.64698e-05
60
61 HOMO is 1 B1 = -0.462377
62 LUMO is 4 A1 = 0.546982
63
64 total scf energy = -98.5704897463
65
66 Projecting the guess density.
67
68 The number of electrons in the guess density = 10
69 Using symmetric orthogonalization.
70 n(basis): 10 1 3 3
71 Maximum orthogonalization residual = 3.83802
72 Minimum orthogonalization residual = 0.0132853
73 The number of electrons in the projected density = 9.9382
74
75 docc = [ 3 0 1 1 ]
76 nbasis = 17
77
78 Molecular formula HF
79
80 MPQC options:
81 matrixkit = <ReplSCMatrixKit>
82 filename = basis1_hfscf631gsc2v
83 restart_file = basis1_hfscf631gsc2v.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 = 110517 bytes
98 integral cache = 31887035 bytes
99 nuclear repulsion energy = 4.7625952410
100
101 17913 integrals
102 iter 1 energy = -99.7951157026 delta = 2.51002e-01
103 17913 integrals
104 iter 2 energy = -99.9614795116 delta = 8.09973e-02
105 17913 integrals
106 iter 3 energy = -99.9880533036 delta = 2.08726e-02
107 17913 integrals
108 iter 4 energy = -99.9945770793 delta = 9.46445e-03
109 17913 integrals
110 iter 5 energy = -99.9949151144 delta = 2.19066e-03
111 17913 integrals
112 iter 6 energy = -99.9949429014 delta = 8.20223e-04
113 17913 integrals
114 iter 7 energy = -99.9949429592 delta = 3.52850e-05
115 17913 integrals
116 iter 8 energy = -99.9949429606 delta = 5.29558e-06
117 17913 integrals
118 iter 9 energy = -99.9949429607 delta = 2.88401e-07
119 17913 integrals
120 iter 10 energy = -99.9949429607 delta = 6.32159e-08
121
122 HOMO is 1 B2 = -0.620645
123 LUMO is 4 A1 = 0.192104
124
125 total scf energy = -99.9949429607
126
127 SCF::compute: gradient accuracy = 1.0000000e-06
128
129 Total Gradient:
130 1 H 0.0000000000 0.0000000000 0.0855138500
131 2 F 0.0000000000 0.0000000000 -0.0855138500
132Value of the MolecularEnergy: -99.9949429607
133
134
135 Gradient of the MolecularEnergy:
136 1 0.0855138500
137
138 Function Parameters:
139 value_accuracy = 7.466276e-09 (1.000000e-08) (computed)
140 gradient_accuracy = 7.466276e-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: HF
159 molecule<Molecule>: (
160 symmetry = c2v
161 unit = "angstrom"
162 { n atoms geometry }={
163 1 H [ 0.0000000000 0.0000000000 0.5000000000]
164 2 F [ 0.0000000000 0.0000000000 -0.5000000000]
165 }
166 )
167 Atomic Masses:
168 1.00783 18.99840
169
170 Bonds:
171 STRE s1 1.00000 1 2 H-F
172
173 SymmMolecularCoor Parameters:
174 change_coordinates = no
175 transform_hessian = yes
176 max_kappa2 = 10.000000
177
178 GaussianBasisSet:
179 nbasis = 17
180 nshell = 6
181 nprim = 15
182 name = "6-31G*"
183 Natural Population Analysis:
184 n atom charge ne(S) ne(P) ne(D)
185 1 H 0.565369 0.434631
186 2 F -0.565369 3.930000 5.629083 0.006287
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 = 5
196 docc = [ 3 0 1 1 ]
197
198 The following keywords in "basis1_hfscf631gsc2v.in" were ignored:
199 mpqc:mole:guess_wavefunction:multiplicity
200 mpqc:mole:multiplicity
201
202 CPU Wall
203mpqc: 0.18 0.18
204 NAO: 0.01 0.01
205 calc: 0.08 0.08
206 compute gradient: 0.02 0.02
207 nuc rep: 0.00 0.00
208 one electron gradient: 0.01 0.00
209 overlap gradient: 0.00 0.00
210 two electron gradient: 0.01 0.02
211 contribution: 0.00 0.01
212 start thread: 0.00 0.01
213 stop thread: 0.00 0.00
214 setup: 0.01 0.01
215 vector: 0.06 0.06
216 density: 0.01 0.00
217 evals: 0.01 0.00
218 extrap: 0.01 0.01
219 fock: 0.03 0.04
220 accum: 0.00 0.00
221 ao_gmat: 0.00 0.01
222 start thread: 0.00 0.01
223 stop thread: 0.00 0.00
224 init pmax: 0.00 0.00
225 local data: 0.00 0.00
226 setup: 0.01 0.01
227 sum: 0.00 0.00
228 symm: 0.01 0.01
229 input: 0.09 0.09
230 vector: 0.01 0.02
231 density: 0.00 0.00
232 evals: 0.00 0.00
233 extrap: 0.00 0.00
234 fock: 0.01 0.01
235 accum: 0.00 0.00
236 ao_gmat: 0.00 0.00
237 start thread: 0.00 0.00
238 stop thread: 0.00 0.00
239 init pmax: 0.00 0.00
240 local data: 0.00 0.00
241 setup: 0.01 0.00
242 sum: 0.00 0.00
243 symm: 0.00 0.00
244
245 End Time: Sun Jan 9 18:49:03 2005
246
Note: See TracBrowser for help on using the repository browser.