source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_lihscfsto6gc2v.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: 7.6 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@n101
7 Start Time: Sun Jan 9 18:47:06 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-6g.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 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 = 1.1339512479
47
48 510 integrals
49 iter 1 energy = -7.8080178810 delta = 4.76115e-01
50 510 integrals
51 iter 2 energy = -7.8570354013 delta = 6.55902e-02
52 510 integrals
53 iter 3 energy = -7.8598570510 delta = 2.25871e-02
54 510 integrals
55 iter 4 energy = -7.8604845032 delta = 1.39619e-02
56 510 integrals
57 iter 5 energy = -7.8605385713 delta = 5.55944e-03
58 510 integrals
59 iter 6 energy = -7.8605386543 delta = 2.20505e-04
60 510 integrals
61 iter 7 energy = -7.8605386556 delta = 2.32220e-05
62
63 HOMO is 2 A1 = -0.301199
64 LUMO is 3 A1 = 0.079500
65
66 total scf energy = -7.8605386556
67
68 Projecting the guess density.
69
70 The number of electrons in the guess density = 4
71 Using symmetric orthogonalization.
72 n(basis): 4 0 1 1
73 Maximum orthogonalization residual = 1.74899
74 Minimum orthogonalization residual = 0.295287
75 The number of electrons in the projected density = 3.99891
76
77 docc = [ 2 0 0 0 ]
78 nbasis = 6
79
80 Molecular formula HLi
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = basis1_lihscfsto6gc2v
85 restart_file = basis1_lihscfsto6gc2v.ckpt
86 restart = no
87 checkpoint = no
88 savestate = no
89 do_energy = yes
90 do_gradient = yes
91 optimize = no
92 write_pdb = no
93 print_mole = yes
94 print_timings = yes
95
96
97 SCF::compute: energy accuracy = 1.0000000e-08
98
99 integral intermediate storage = 26006 bytes
100 integral cache = 31973658 bytes
101 nuclear repulsion energy = 1.1339512479
102
103 510 integrals
104 iter 1 energy = -7.9507645929 delta = 4.98094e-01
105 510 integrals
106 iter 2 energy = -7.9508337260 delta = 3.27181e-03
107 510 integrals
108 iter 3 energy = -7.9508353468 delta = 4.88938e-04
109 510 integrals
110 iter 4 energy = -7.9508355391 delta = 2.20459e-04
111 510 integrals
112 iter 5 energy = -7.9508355651 delta = 1.17765e-04
113 510 integrals
114 iter 6 energy = -7.9508355651 delta = 2.39500e-07
115 510 integrals
116 iter 7 energy = -7.9508355651 delta = 6.25688e-08
117
118 HOMO is 2 A1 = -0.301882
119 LUMO is 3 A1 = 0.080127
120
121 total scf energy = -7.9508355651
122
123 SCF::compute: gradient accuracy = 1.0000000e-06
124
125 Total Gradient:
126 1 Li 0.0000000000 0.0000000000 -0.0276047860
127 2 H 0.0000000000 0.0000000000 0.0276047860
128Value of the MolecularEnergy: -7.9508355651
129
130
131 Gradient of the MolecularEnergy:
132 1 -0.0276047860
133
134 Function Parameters:
135 value_accuracy = 1.413197e-11 (1.000000e-08) (computed)
136 gradient_accuracy = 1.413197e-09 (1.000000e-06) (computed)
137 hessian_accuracy = 0.000000e+00 (1.000000e-04)
138
139 Molecular Coordinates:
140 IntMolecularCoor Parameters:
141 update_bmat = no
142 scale_bonds = 1.0000000000
143 scale_bends = 1.0000000000
144 scale_tors = 1.0000000000
145 scale_outs = 1.0000000000
146 symmetry_tolerance = 1.000000e-05
147 simple_tolerance = 1.000000e-03
148 coordinate_tolerance = 1.000000e-07
149 have_fixed_values = 0
150 max_update_steps = 100
151 max_update_disp = 0.500000
152 have_fixed_values = 0
153
154 Molecular formula: HLi
155 molecule<Molecule>: (
156 symmetry = c2v
157 unit = "angstrom"
158 { n atoms geometry }={
159 1 Li [ 0.0000000000 0.0000000000 0.7000000000]
160 2 H [ 0.0000000000 0.0000000000 -0.7000000000]
161 }
162 )
163 Atomic Masses:
164 7.01600 1.00783
165
166 Bonds:
167 STRE s1 1.40000 1 2 Li-H
168
169 SymmMolecularCoor Parameters:
170 change_coordinates = no
171 transform_hessian = yes
172 max_kappa2 = 10.000000
173
174 GaussianBasisSet:
175 nbasis = 6
176 nshell = 3
177 nprim = 18
178 name = "STO-6G"
179 Natural Population Analysis:
180 n atom charge ne(S) ne(P)
181 1 Li 0.496758 2.346625 0.156617
182 2 H -0.496758 1.496758
183
184 SCF Parameters:
185 maxiter = 40
186 density_reset_frequency = 10
187 level_shift = 0.000000
188
189 CLSCF Parameters:
190 charge = 0.0000000000
191 ndocc = 2
192 docc = [ 2 0 0 0 ]
193
194 The following keywords in "basis1_lihscfsto6gc2v.in" were ignored:
195 mpqc:mole:guess_wavefunction:multiplicity
196 mpqc:mole:multiplicity
197
198 CPU Wall
199mpqc: 0.22 0.24
200 NAO: 0.01 0.00
201 calc: 0.11 0.12
202 compute gradient: 0.06 0.06
203 nuc rep: 0.00 0.00
204 one electron gradient: 0.01 0.00
205 overlap gradient: 0.00 0.00
206 two electron gradient: 0.05 0.06
207 contribution: 0.01 0.02
208 start thread: 0.01 0.02
209 stop thread: 0.00 0.00
210 setup: 0.04 0.04
211 vector: 0.05 0.06
212 density: 0.01 0.00
213 evals: 0.01 0.00
214 extrap: 0.01 0.00
215 fock: 0.02 0.04
216 accum: 0.00 0.00
217 ao_gmat: 0.02 0.03
218 start thread: 0.02 0.03
219 stop thread: 0.00 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 input: 0.10 0.11
226 vector: 0.02 0.02
227 density: 0.01 0.00
228 evals: 0.01 0.00
229 extrap: 0.00 0.00
230 fock: 0.00 0.01
231 accum: 0.00 0.00
232 ao_gmat: 0.00 0.00
233 start thread: 0.00 0.00
234 stop thread: 0.00 0.00
235 init pmax: 0.00 0.00
236 local data: 0.00 0.00
237 setup: 0.00 0.00
238 sum: 0.00 0.00
239 symm: 0.00 0.00
240
241 End Time: Sun Jan 9 18:47:06 2005
242
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