source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_bhscfsto2gc2v.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
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@n73
7 Start Time: Sun Jan 9 18:46:11 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 docc = [ 3 0 0 0 ]
30 nbasis = 6
31
32 CLSCF::init: total charge = 0
33
34 docc = [ 3 0 0 0 ]
35 nbasis = 6
36
37 Molecular formula HB
38
39 MPQC options:
40 matrixkit = <ReplSCMatrixKit>
41 filename = basis1_bhscfsto2gc2v
42 restart_file = basis1_bhscfsto2gc2v.ckpt
43 restart = no
44 checkpoint = no
45 savestate = no
46 do_energy = yes
47 do_gradient = yes
48 optimize = no
49 write_pdb = no
50 print_mole = yes
51 print_timings = yes
52
53
54 SCF::compute: energy accuracy = 1.0000000e-08
55
56 integral intermediate storage = 9878 bytes
57 integral cache = 31989786 bytes
58 Projecting guess wavefunction into the present basis set
59
60 SCF::compute: energy accuracy = 1.0000000e-06
61
62 integral intermediate storage = 12398 bytes
63 integral cache = 31987266 bytes
64 Starting from core Hamiltonian guess
65
66 Using symmetric orthogonalization.
67 n(basis): 4 0 1 1
68 Maximum orthogonalization residual = 1.70493
69 Minimum orthogonalization residual = 0.329033
70 nuclear repulsion energy = 2.1511270285
71
72 510 integrals
73 iter 1 energy = -24.6609662633 delta = 6.84780e-01
74 510 integrals
75 iter 2 energy = -24.7471567876 delta = 1.73042e-01
76 510 integrals
77 iter 3 energy = -24.7526977429 delta = 5.60758e-02
78 510 integrals
79 iter 4 energy = -24.7528249228 delta = 7.71668e-03
80 510 integrals
81 iter 5 energy = -24.7528265558 delta = 9.69742e-04
82 510 integrals
83 iter 6 energy = -24.7528265559 delta = 1.02427e-05
84
85 HOMO is 3 A1 = -0.246498
86 LUMO is 1 B1 = 0.269965
87
88 total scf energy = -24.7528265559
89
90 Projecting the guess density.
91
92 The number of electrons in the guess density = 6
93 Using symmetric orthogonalization.
94 n(basis): 4 0 1 1
95 Maximum orthogonalization residual = 1.71193
96 Minimum orthogonalization residual = 0.323802
97 The number of electrons in the projected density = 5.98133
98
99 nuclear repulsion energy = 2.1511270285
100
101 510 integrals
102 iter 1 energy = -23.9986417109 delta = 7.20910e-01
103 510 integrals
104 iter 2 energy = -23.9990540866 delta = 6.89721e-03
105 510 integrals
106 iter 3 energy = -23.9990570007 delta = 8.68454e-04
107 510 integrals
108 iter 4 energy = -23.9990570353 delta = 1.47900e-04
109 510 integrals
110 iter 5 energy = -23.9990570354 delta = 9.11841e-06
111 510 integrals
112 iter 6 energy = -23.9990570354 delta = 1.23862e-07
113
114 HOMO is 3 A1 = -0.227694
115 LUMO is 1 B1 = 0.283758
116
117 total scf energy = -23.9990570354
118
119 SCF::compute: gradient accuracy = 1.0000000e-06
120
121 Total Gradient:
122 1 B 0.0000000000 0.0000000000 -0.0114946769
123 2 H 0.0000000000 0.0000000000 0.0114946769
124Value of the MolecularEnergy: -23.9990570354
125
126
127 Gradient of the MolecularEnergy:
128 1 0.0114946769
129
130 Function Parameters:
131 value_accuracy = 1.503298e-11 (1.000000e-08) (computed)
132 gradient_accuracy = 1.503298e-09 (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: HB
151 molecule<Molecule>: (
152 symmetry = c2v
153 unit = "angstrom"
154 { n atoms geometry }={
155 1 B [ 0.0000000000 0.0000000000 0.0000000000]
156 2 H [ 0.0000000000 0.0000000000 1.2300000000]
157 }
158 )
159 Atomic Masses:
160 11.00931 1.00783
161
162 Bonds:
163 STRE s1 1.23000 1 2 B-H
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 B 0.380424 3.815565 0.804011
178 2 H -0.380424 1.380424
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 = 3
188 docc = [ 3 0 0 0 ]
189
190 The following keywords in "basis1_bhscfsto2gc2v.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: 0.05 0.05
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: 0.01 0.00
204 start thread: 0.01 0.00
205 stop thread: 0.00 0.00
206 setup: 0.00 0.00
207 vector: 0.04 0.04
208 density: 0.00 0.00
209 evals: 0.00 0.00
210 extrap: 0.00 0.00
211 fock: 0.00 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: 0.00 0.00
219 sum: 0.00 0.00
220 symm: 0.00 0.00
221 vector: 0.02 0.02
222 density: 0.00 0.00
223 evals: 0.00 0.00
224 extrap: 0.00 0.00
225 fock: 0.01 0.01
226 accum: 0.00 0.00
227 ao_gmat: 0.00 0.00
228 start thread: 0.00 0.00
229 stop thread: 0.00 0.00
230 init pmax: 0.00 0.00
231 local data: 0.00 0.00
232 setup: 0.01 0.00
233 sum: 0.00 0.00
234 symm: 0.00 0.00
235 input: 0.03 0.04
236
237 End Time: Sun Jan 9 18:46:12 2005
238
Note: See TracBrowser for help on using the repository browser.