source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_lihscfsto3gsc2v.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: 7.0 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@n81
7 Start Time: Sun Jan 9 18:48:21 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-3gS.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 = 1.74886
34 Minimum orthogonalization residual = 0.295158
35 docc = [ 2 0 0 0 ]
36 nbasis = 6
37
38 CLSCF::init: total charge = 0
39
40 Using symmetric orthogonalization.
41 n(basis): 4 0 1 1
42 Maximum orthogonalization residual = 1.74886
43 Minimum orthogonalization residual = 0.295158
44 Using guess wavefunction as starting vector
45
46 SCF::compute: energy accuracy = 1.0000000e-06
47
48 integral intermediate storage = 12398 bytes
49 integral cache = 31987266 bytes
50 nuclear repulsion energy = 1.1339512479
51
52 510 integrals
53 iter 1 energy = -7.8080178810 delta = 4.76115e-01
54 510 integrals
55 iter 2 energy = -7.8570354013 delta = 6.55902e-02
56 510 integrals
57 iter 3 energy = -7.8598570510 delta = 2.25871e-02
58 510 integrals
59 iter 4 energy = -7.8604845032 delta = 1.39619e-02
60 510 integrals
61 iter 5 energy = -7.8605385713 delta = 5.55944e-03
62 510 integrals
63 iter 6 energy = -7.8605386543 delta = 2.20505e-04
64 510 integrals
65 iter 7 energy = -7.8605386556 delta = 2.32220e-05
66
67 HOMO is 2 A1 = -0.301199
68 LUMO is 3 A1 = 0.079500
69
70 total scf energy = -7.8605386556
71
72 docc = [ 2 0 0 0 ]
73 nbasis = 6
74
75 Molecular formula HLi
76
77 MPQC options:
78 matrixkit = <ReplSCMatrixKit>
79 filename = basis1_lihscfsto3gsc2v
80 restart_file = basis1_lihscfsto3gsc2v.ckpt
81 restart = no
82 checkpoint = no
83 savestate = no
84 do_energy = yes
85 do_gradient = yes
86 optimize = no
87 write_pdb = no
88 print_mole = yes
89 print_timings = yes
90
91
92 SCF::compute: energy accuracy = 1.0000000e-08
93
94 integral intermediate storage = 12398 bytes
95 integral cache = 31987266 bytes
96 nuclear repulsion energy = 1.1339512479
97
98 510 integrals
99 iter 1 energy = -7.8605386556 delta = 4.97781e-01
100 510 integrals
101 iter 2 energy = -7.8605386556 delta = 8.96278e-09
102
103 HOMO is 2 A1 = -0.301199
104 LUMO is 3 A1 = 0.079500
105
106 total scf energy = -7.8605386556
107
108 SCF::compute: gradient accuracy = 1.0000000e-06
109
110 Total Gradient:
111 1 Li 0.0000000000 0.0000000000 -0.0286913316
112 2 H 0.0000000000 0.0000000000 0.0286913316
113Value of the MolecularEnergy: -7.8605386556
114
115
116 Gradient of the MolecularEnergy:
117 1 -0.0286913316
118
119 Function Parameters:
120 value_accuracy = 2.764474e-09 (1.000000e-08) (computed)
121 gradient_accuracy = 2.764474e-07 (1.000000e-06) (computed)
122 hessian_accuracy = 0.000000e+00 (1.000000e-04)
123
124 Molecular Coordinates:
125 IntMolecularCoor Parameters:
126 update_bmat = no
127 scale_bonds = 1.0000000000
128 scale_bends = 1.0000000000
129 scale_tors = 1.0000000000
130 scale_outs = 1.0000000000
131 symmetry_tolerance = 1.000000e-05
132 simple_tolerance = 1.000000e-03
133 coordinate_tolerance = 1.000000e-07
134 have_fixed_values = 0
135 max_update_steps = 100
136 max_update_disp = 0.500000
137 have_fixed_values = 0
138
139 Molecular formula: HLi
140 molecule<Molecule>: (
141 symmetry = c2v
142 unit = "angstrom"
143 { n atoms geometry }={
144 1 Li [ 0.0000000000 0.0000000000 0.7000000000]
145 2 H [ 0.0000000000 0.0000000000 -0.7000000000]
146 }
147 )
148 Atomic Masses:
149 7.01600 1.00783
150
151 Bonds:
152 STRE s1 1.40000 1 2 Li-H
153
154 SymmMolecularCoor Parameters:
155 change_coordinates = no
156 transform_hessian = yes
157 max_kappa2 = 10.000000
158
159 GaussianBasisSet:
160 nbasis = 6
161 nshell = 3
162 nprim = 9
163 name = "STO-3G*"
164 Natural Population Analysis:
165 n atom charge ne(S) ne(P)
166 1 Li 0.481878 2.360618 0.157504
167 2 H -0.481878 1.481878
168
169 SCF Parameters:
170 maxiter = 40
171 density_reset_frequency = 10
172 level_shift = 0.000000
173
174 CLSCF Parameters:
175 charge = 0.0000000000
176 ndocc = 2
177 docc = [ 2 0 0 0 ]
178
179 The following keywords in "basis1_lihscfsto3gsc2v.in" were ignored:
180 mpqc:mole:guess_wavefunction:multiplicity
181 mpqc:mole:multiplicity
182
183 CPU Wall
184mpqc: 0.08 0.10
185 NAO: 0.01 0.00
186 calc: 0.01 0.02
187 compute gradient: 0.01 0.01
188 nuc rep: 0.00 0.00
189 one electron gradient: 0.01 0.00
190 overlap gradient: 0.00 0.00
191 two electron gradient: 0.00 0.00
192 contribution: 0.00 0.00
193 start thread: 0.00 0.00
194 stop thread: 0.00 0.00
195 setup: 0.00 0.00
196 vector: 0.00 0.01
197 density: 0.00 0.00
198 evals: 0.00 0.00
199 extrap: 0.00 0.00
200 fock: 0.00 0.00
201 accum: 0.00 0.00
202 ao_gmat: 0.00 0.00
203 start thread: 0.00 0.00
204 stop thread: 0.00 0.00
205 init pmax: 0.00 0.00
206 local data: 0.00 0.00
207 setup: 0.00 0.00
208 sum: 0.00 0.00
209 symm: 0.00 0.00
210 input: 0.06 0.08
211 vector: 0.01 0.02
212 density: 0.00 0.00
213 evals: 0.00 0.00
214 extrap: 0.00 0.00
215 fock: 0.01 0.01
216 accum: 0.00 0.00
217 ao_gmat: 0.01 0.00
218 start thread: 0.00 0.00
219 stop thread: 0.01 0.00
220 init pmax: 0.00 0.00
221 local data: 0.00 0.00
222 setup: 0.00 0.00
223 sum: 0.00 0.00
224 symm: 0.00 0.00
225
226 End Time: Sun Jan 9 18:48:21 2005
227
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