source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_hfscfsto2gc2v.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: 7.4 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@n95
7 Start Time: Sun Jan 9 18:46:42 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): 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): 4 0 1 1
71 Maximum orthogonalization residual = 1.55557
72 Minimum orthogonalization residual = 0.472746
73 The number of electrons in the projected density = 9.96358
74
75 docc = [ 3 0 1 1 ]
76 nbasis = 6
77
78 Molecular formula HF
79
80 MPQC options:
81 matrixkit = <ReplSCMatrixKit>
82 filename = basis1_hfscfsto2gc2v
83 restart_file = basis1_hfscfsto2gc2v.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 = 9878 bytes
98 integral cache = 31989786 bytes
99 nuclear repulsion energy = 4.7625952410
100
101 510 integrals
102 iter 1 energy = -95.6031395357 delta = 9.66331e-01
103 510 integrals
104 iter 2 energy = -95.6066901441 delta = 2.60148e-02
105 510 integrals
106 iter 3 energy = -95.6067006368 delta = 1.53390e-03
107 510 integrals
108 iter 4 energy = -95.6067006427 delta = 3.84082e-05
109 510 integrals
110 iter 5 energy = -95.6067006427 delta = 1.19716e-06
111 510 integrals
112 iter 6 energy = -95.6067006427 delta = 7.70552e-08
113
114 HOMO is 1 B1 = -0.398737
115 LUMO is 4 A1 = 0.612309
116
117 total scf energy = -95.6067006427
118
119 SCF::compute: gradient accuracy = 1.0000000e-06
120
121 Total Gradient:
122 1 H 0.0000000000 0.0000000000 0.0466987759
123 2 F 0.0000000000 0.0000000000 -0.0466987759
124Value of the MolecularEnergy: -95.6067006427
125
126
127 Gradient of the MolecularEnergy:
128 1 0.0466987759
129
130 Function Parameters:
131 value_accuracy = 7.162751e-13 (1.000000e-08) (computed)
132 gradient_accuracy = 7.162751e-11 (1.000000e-06) (computed)
133 hessian_accuracy = 0.000000e+00 (1.000000e-04)
134
135 Molecular Coordinates:
136 IntMolecularCoor Parameters:
137 update_bmat = no
138 scale_bonds = 1.0000000000
139 scale_bends = 1.0000000000
140 scale_tors = 1.0000000000
141 scale_outs = 1.0000000000
142 symmetry_tolerance = 1.000000e-05
143 simple_tolerance = 1.000000e-03
144 coordinate_tolerance = 1.000000e-07
145 have_fixed_values = 0
146 max_update_steps = 100
147 max_update_disp = 0.500000
148 have_fixed_values = 0
149
150 Molecular formula: HF
151 molecule<Molecule>: (
152 symmetry = c2v
153 unit = "angstrom"
154 { n atoms geometry }={
155 1 H [ 0.0000000000 0.0000000000 0.5000000000]
156 2 F [ 0.0000000000 0.0000000000 -0.5000000000]
157 }
158 )
159 Atomic Masses:
160 1.00783 18.99840
161
162 Bonds:
163 STRE s1 1.00000 1 2 H-F
164
165 SymmMolecularCoor Parameters:
166 change_coordinates = no
167 transform_hessian = yes
168 max_kappa2 = 10.000000
169
170 GaussianBasisSet:
171 nbasis = 6
172 nshell = 3
173 nprim = 6
174 name = "STO-2G"
175 Natural Population Analysis:
176 n atom charge ne(S) ne(P)
177 1 H 0.123708 0.876292
178 2 F -0.123708 3.919216 5.204492
179
180 SCF Parameters:
181 maxiter = 40
182 density_reset_frequency = 10
183 level_shift = 0.000000
184
185 CLSCF Parameters:
186 charge = 0.0000000000
187 ndocc = 5
188 docc = [ 3 0 1 1 ]
189
190 The following keywords in "basis1_hfscfsto2gc2v.in" were ignored:
191 mpqc:mole:guess_wavefunction:multiplicity
192 mpqc:mole:multiplicity
193
194 CPU Wall
195mpqc: 0.08 0.10
196 NAO: 0.00 0.00
197 calc: 0.02 0.02
198 compute gradient: 0.01 0.00
199 nuc rep: 0.00 0.00
200 one electron gradient: 0.00 0.00
201 overlap gradient: 0.00 0.00
202 two electron gradient: 0.01 0.00
203 contribution: 0.00 0.00
204 start thread: 0.00 0.00
205 stop thread: 0.00 0.00
206 setup: 0.01 0.00
207 vector: 0.01 0.02
208 density: 0.00 0.00
209 evals: 0.00 0.00
210 extrap: 0.00 0.00
211 fock: 0.01 0.01
212 accum: 0.00 0.00
213 ao_gmat: 0.00 0.00
214 start thread: 0.00 0.00
215 stop thread: 0.00 0.00
216 init pmax: 0.00 0.00
217 local data: 0.00 0.00
218 setup: 0.01 0.00
219 sum: 0.00 0.00
220 symm: 0.00 0.00
221 input: 0.06 0.07
222 vector: 0.02 0.02
223 density: 0.01 0.00
224 evals: 0.00 0.00
225 extrap: 0.00 0.00
226 fock: 0.01 0.01
227 accum: 0.00 0.00
228 ao_gmat: 0.01 0.00
229 start thread: 0.01 0.00
230 stop thread: 0.00 0.00
231 init pmax: 0.00 0.00
232 local data: 0.00 0.00
233 setup: 0.00 0.00
234 sum: 0.00 0.00
235 symm: 0.00 0.00
236
237 End Time: Sun Jan 9 18:46:42 2005
238
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