source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_alhscfsto3gsc2v.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
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@n106
7 Start Time: Sun Jan 9 18:47:32 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): 6 0 2 2
33 Maximum orthogonalization residual = 1.6345
34 Minimum orthogonalization residual = 0.420528
35 docc = [ 5 0 1 1 ]
36 nbasis = 10
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 = 15938 bytes
45 integral cache = 31983182 bytes
46 nuclear repulsion energy = 4.1692752952
47
48 2662 integrals
49 iter 1 energy = -239.2358205773 delta = 7.21225e-01
50 2657 integrals
51 iter 2 energy = -239.4917286154 delta = 1.77776e-01
52 2662 integrals
53 iter 3 energy = -239.4957148813 delta = 2.36302e-02
54 2662 integrals
55 iter 4 energy = -239.4957563010 delta = 2.34027e-03
56 2653 integrals
57 iter 5 energy = -239.4957570653 delta = 2.54080e-04
58 2662 integrals
59 iter 6 energy = -239.4957568385 delta = 2.26459e-05
60
61 HOMO is 5 A1 = -0.133109
62 LUMO is 2 B1 = 0.366404
63
64 total scf energy = -239.4957568385
65
66 Projecting the guess density.
67
68 The number of electrons in the guess density = 14
69 Using symmetric orthogonalization.
70 n(basis): 8 1 3 3
71 Maximum orthogonalization residual = 1.67784
72 Minimum orthogonalization residual = 0.370254
73 The number of electrons in the projected density = 14
74
75 docc = [ 5 0 1 1 ]
76 nbasis = 15
77
78 Molecular formula HAl
79
80 MPQC options:
81 matrixkit = <ReplSCMatrixKit>
82 filename = basis2_alhscfsto3gsc2v
83 restart_file = basis2_alhscfsto3gsc2v.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 = 107367 bytes
98 integral cache = 31890713 bytes
99 nuclear repulsion energy = 4.1692752952
100
101 9067 integrals
102 iter 1 energy = -239.4957568385 delta = 4.96861e-01
103 11237 integrals
104 iter 2 energy = -239.5113652238 delta = 1.47996e-02
105 11166 integrals
106 iter 3 energy = -239.5121237619 delta = 4.41127e-03
107 11237 integrals
108 iter 4 energy = -239.5121335659 delta = 6.82516e-04
109 10782 integrals
110 iter 5 energy = -239.5121335291 delta = 7.63211e-05
111 11237 integrals
112 iter 6 energy = -239.5121336557 delta = 4.62255e-06
113 11237 integrals
114 iter 7 energy = -239.5121336557 delta = 4.44208e-07
115 11058 integrals
116 iter 8 energy = -239.5121336556 delta = 6.55996e-08
117
118 HOMO is 5 A1 = -0.142181
119 LUMO is 2 B1 = 0.370857
120
121 total scf energy = -239.5121336556
122
123 SCF::compute: gradient accuracy = 1.0000000e-06
124
125 Total Gradient:
126 1 Al 0.0000000000 0.0000000000 -0.0330762083
127 2 H 0.0000000000 0.0000000000 0.0330762083
128Value of the MolecularEnergy: -239.5121336556
129
130
131 Gradient of the MolecularEnergy:
132 1 0.0330762083
133
134 Function Parameters:
135 value_accuracy = 3.942210e-09 (1.000000e-08) (computed)
136 gradient_accuracy = 3.942210e-07 (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: HAl
155 molecule<Molecule>: (
156 symmetry = c2v
157 unit = "angstrom"
158 { n atoms geometry }={
159 1 Al [ 0.0000000000 0.0000000000 0.0000000000]
160 2 H [ 0.0000000000 0.0000000000 1.6500000000]
161 }
162 )
163 Atomic Masses:
164 26.98154 1.00783
165
166 Bonds:
167 STRE s1 1.65000 1 2 Al-H
168
169 SymmMolecularCoor Parameters:
170 change_coordinates = no
171 transform_hessian = yes
172 max_kappa2 = 10.000000
173
174 GaussianBasisSet:
175 nbasis = 15
176 nshell = 5
177 nprim = 13
178 name = "STO-3G*"
179 Natural Population Analysis:
180 n atom charge ne(S) ne(P) ne(D)
181 1 Al 0.618947 5.889243 6.475058 0.016752
182 2 H -0.618947 1.618947
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 = 7
192 docc = [ 5 0 1 1 ]
193
194 The following keywords in "basis2_alhscfsto3gsc2v.in" were ignored:
195 mpqc:mole:guess_wavefunction:multiplicity
196 mpqc:mole:multiplicity
197
198 CPU Wall
199mpqc: 0.16 0.18
200 NAO: 0.01 0.01
201 calc: 0.07 0.07
202 compute gradient: 0.02 0.02
203 nuc rep: 0.00 0.00
204 one electron gradient: 0.00 0.00
205 overlap gradient: 0.00 0.00
206 two electron gradient: 0.02 0.02
207 contribution: 0.00 0.01
208 start thread: 0.00 0.01
209 stop thread: 0.00 0.00
210 setup: 0.02 0.01
211 vector: 0.05 0.05
212 density: 0.01 0.00
213 evals: 0.00 0.00
214 extrap: 0.00 0.01
215 fock: 0.04 0.03
216 accum: 0.00 0.00
217 ao_gmat: 0.01 0.01
218 start thread: 0.01 0.01
219 stop thread: 0.00 0.00
220 init pmax: 0.00 0.00
221 local data: 0.00 0.00
222 setup: 0.03 0.01
223 sum: 0.00 0.00
224 symm: 0.00 0.01
225 input: 0.08 0.10
226 vector: 0.02 0.02
227 density: 0.00 0.00
228 evals: 0.01 0.00
229 extrap: 0.00 0.00
230 fock: 0.01 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: 0.01 0.00
240
241 End Time: Sun Jan 9 18:47:32 2005
242
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