source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_hfscfpc3augc2v.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: 8.1 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@n100
7 Start Time: Sun Jan 9 18:47:09 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/pc-3-aug.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): 56 17 33 33
71 Maximum orthogonalization residual = 6.28542
72 Minimum orthogonalization residual = 5.41794e-05
73 The number of electrons in the projected density = 9.99713
74
75 docc = [ 3 0 1 1 ]
76 nbasis = 139
77
78 Molecular formula HF
79
80 MPQC options:
81 matrixkit = <ReplSCMatrixKit>
82 filename = basis1_hfscfpc3augc2v
83 restart_file = basis1_hfscfpc3augc2v.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 = 3353636 bytes
98 integral cache = 28490684 bytes
99 nuclear repulsion energy = 4.7625952410
100
101 49824919 integrals
102 iter 1 energy = -99.5643549727 delta = 2.13851e-02
103 50047794 integrals
104 iter 2 energy = -100.0406755296 delta = 9.77445e-03
105 49922731 integrals
106 iter 3 energy = -100.0565747352 delta = 1.51396e-03
107 50309065 integrals
108 iter 4 energy = -100.0592597149 delta = 4.75670e-04
109 50115195 integrals
110 iter 5 energy = -100.0597167951 delta = 1.62579e-04
111 50083647 integrals
112 iter 6 energy = -100.0598474088 delta = 9.16760e-05
113 50331576 integrals
114 iter 7 energy = -100.0598615167 delta = 3.34069e-05
115 50109239 integrals
116 iter 8 energy = -100.0598619248 delta = 6.75310e-06
117 50337018 integrals
118 iter 9 energy = -100.0598619293 delta = 9.90763e-07
119 50059305 integrals
120 iter 10 energy = -100.0598619294 delta = 1.01054e-07
121 50337198 integrals
122 iter 11 energy = -100.0598619294 delta = 2.39892e-08
123
124 HOMO is 1 B2 = -0.642296
125 LUMO is 4 A1 = 0.017058
126
127 total scf energy = -100.0598619294
128
129 SCF::compute: gradient accuracy = 1.0000000e-06
130
131 Total Gradient:
132 1 H 0.0000000000 0.0000000000 0.0987845488
133 2 F 0.0000000000 0.0000000000 -0.0987845488
134Value of the MolecularEnergy: -100.0598619294
135
136
137 Gradient of the MolecularEnergy:
138 1 0.0987845488
139
140 Function Parameters:
141 value_accuracy = 2.606678e-09 (1.000000e-08) (computed)
142 gradient_accuracy = 2.606678e-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: HF
161 molecule<Molecule>: (
162 symmetry = c2v
163 unit = "angstrom"
164 { n atoms geometry }={
165 1 H [ 0.0000000000 0.0000000000 0.5000000000]
166 2 F [ 0.0000000000 0.0000000000 -0.5000000000]
167 }
168 )
169 Atomic Masses:
170 1.00783 18.99840
171
172 Bonds:
173 STRE s1 1.00000 1 2 H-F
174
175 SymmMolecularCoor Parameters:
176 change_coordinates = no
177 transform_hessian = yes
178 max_kappa2 = 10.000000
179
180 GaussianBasisSet:
181 nbasis = 139
182 nshell = 39
183 nprim = 61
184 name = "pc-3-aug"
185 Natural Population Analysis:
186 n atom charge ne(S) ne(P) ne(D) ne(F) ne(G)
187 1 H 0.568573 0.428027 0.002714 0.000564 0.000121
188 2 F -0.568573 3.926151 5.633352 0.008472 0.000558 0.000040
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 = 5
198 docc = [ 3 0 1 1 ]
199
200 The following keywords in "basis1_hfscfpc3augc2v.in" were ignored:
201 mpqc:mole:guess_wavefunction:multiplicity
202 mpqc:mole:multiplicity
203
204 CPU Wall
205mpqc: 177.71 177.71
206 NAO: 0.30 0.29
207 calc: 177.08 177.08
208 compute gradient: 38.27 38.28
209 nuc rep: 0.00 0.00
210 one electron gradient: 0.30 0.30
211 overlap gradient: 0.11 0.11
212 two electron gradient: 37.86 37.87
213 contribution: 36.56 36.56
214 start thread: 36.55 36.55
215 stop thread: 0.00 0.00
216 setup: 1.30 1.30
217 vector: 138.81 138.80
218 density: 0.01 0.01
219 evals: 0.06 0.06
220 extrap: 0.04 0.05
221 fock: 138.53 138.52
222 accum: 0.00 0.00
223 ao_gmat: 137.65 137.63
224 start thread: 137.65 137.63
225 stop thread: 0.00 0.00
226 init pmax: 0.00 0.00
227 local data: 0.05 0.06
228 setup: 0.35 0.34
229 sum: 0.00 0.00
230 symm: 0.42 0.41
231 input: 0.33 0.34
232 vector: 0.01 0.02
233 density: 0.00 0.00
234 evals: 0.00 0.00
235 extrap: 0.01 0.00
236 fock: 0.00 0.01
237 accum: 0.00 0.00
238 ao_gmat: 0.00 0.00
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: 0.00 0.00
244 sum: 0.00 0.00
245 symm: 0.00 0.00
246
247 End Time: Sun Jan 9 18:50:07 2005
248
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