source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_h2oscfsto2gc2v.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: 7.9 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@n94
7 Start Time: Sun Jan 9 18:46:52 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 3 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 3 coordinates
22 found 2 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 2 1
33 Maximum orthogonalization residual = 1.91709
34 Minimum orthogonalization residual = 0.341238
35 docc = [ 3 0 1 1 ]
36 nbasis = 7
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 = 31983614 bytes
46 nuclear repulsion energy = 9.2104861547
47
48 565 integrals
49 iter 1 energy = -74.6502873692 delta = 7.46840e-01
50 565 integrals
51 iter 2 energy = -74.9396377448 delta = 2.26644e-01
52 565 integrals
53 iter 3 energy = -74.9587707069 delta = 6.77230e-02
54 565 integrals
55 iter 4 energy = -74.9598296477 delta = 1.97077e-02
56 565 integrals
57 iter 5 energy = -74.9598805126 delta = 4.60729e-03
58 565 integrals
59 iter 6 energy = -74.9598807963 delta = 3.15131e-04
60 565 integrals
61 iter 7 energy = -74.9598807973 delta = 2.01451e-05
62
63 HOMO is 1 B2 = -0.387218
64 LUMO is 4 A1 = 0.598273
65
66 total scf energy = -74.9598807973
67
68 Projecting the guess density.
69
70 The number of electrons in the guess density = 10
71 Using symmetric orthogonalization.
72 n(basis): 4 0 2 1
73 Maximum orthogonalization residual = 1.91102
74 Minimum orthogonalization residual = 0.340124
75 The number of electrons in the projected density = 9.96677
76
77 docc = [ 3 0 1 1 ]
78 nbasis = 7
79
80 Molecular formula H2O
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = basis1_h2oscfsto2gc2v
85 restart_file = basis1_h2oscfsto2gc2v.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 = 11458 bytes
100 integral cache = 31988094 bytes
101 nuclear repulsion energy = 9.2104861547
102
103 565 integrals
104 iter 1 energy = -72.7301881037 delta = 7.75340e-01
105 565 integrals
106 iter 2 energy = -72.7344500272 delta = 2.56800e-02
107 565 integrals
108 iter 3 energy = -72.7344834325 delta = 2.39741e-03
109 565 integrals
110 iter 4 energy = -72.7344874528 delta = 1.08535e-03
111 565 integrals
112 iter 5 energy = -72.7344879032 delta = 4.72685e-04
113 565 integrals
114 iter 6 energy = -72.7344879042 delta = 1.69262e-05
115 565 integrals
116 iter 7 energy = -72.7344879042 delta = 2.31203e-07
117
118 HOMO is 1 B2 = -0.349841
119 LUMO is 4 A1 = 0.633229
120
121 total scf energy = -72.7344879042
122
123 SCF::compute: gradient accuracy = 1.0000000e-06
124
125 Total Gradient:
126 1 O -0.0000000000 0.0000000000 -0.1110498711
127 2 H -0.0267652424 -0.0000000000 0.0555249355
128 3 H 0.0267652424 -0.0000000000 0.0555249355
129Value of the MolecularEnergy: -72.7344879042
130
131
132 Gradient of the MolecularEnergy:
133 1 0.0930017040
134 2 -0.0085806010
135
136 Function Parameters:
137 value_accuracy = 8.196569e-12 (1.000000e-08) (computed)
138 gradient_accuracy = 8.196569e-10 (1.000000e-06) (computed)
139 hessian_accuracy = 0.000000e+00 (1.000000e-04)
140
141 Molecular Coordinates:
142 IntMolecularCoor Parameters:
143 update_bmat = no
144 scale_bonds = 1.0000000000
145 scale_bends = 1.0000000000
146 scale_tors = 1.0000000000
147 scale_outs = 1.0000000000
148 symmetry_tolerance = 1.000000e-05
149 simple_tolerance = 1.000000e-03
150 coordinate_tolerance = 1.000000e-07
151 have_fixed_values = 0
152 max_update_steps = 100
153 max_update_disp = 0.500000
154 have_fixed_values = 0
155
156 Molecular formula: H2O
157 molecule<Molecule>: (
158 symmetry = c2v
159 unit = "angstrom"
160 { n atoms geometry }={
161 1 O [ 0.0000000000 0.0000000000 0.3700000000]
162 2 H [ 0.7800000000 0.0000000000 -0.1800000000]
163 3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
164 }
165 )
166 Atomic Masses:
167 15.99491 1.00783 1.00783
168
169 Bonds:
170 STRE s1 0.95441 1 2 O-H
171 STRE s2 0.95441 1 3 O-H
172 Bends:
173 BEND b1 109.62251 2 1 3 H-O-H
174
175 SymmMolecularCoor Parameters:
176 change_coordinates = no
177 transform_hessian = yes
178 max_kappa2 = 10.000000
179
180 GaussianBasisSet:
181 nbasis = 7
182 nshell = 4
183 nprim = 8
184 name = "STO-2G"
185 Natural Population Analysis:
186 n atom charge ne(S) ne(P)
187 1 O -0.296295 3.715939 4.580356
188 2 H 0.148147 0.851853
189 3 H 0.148147 0.851853
190
191 SCF Parameters:
192 maxiter = 40
193 density_reset_frequency = 10
194 level_shift = 0.000000
195
196 CLSCF Parameters:
197 charge = 0.0000000000
198 ndocc = 5
199 docc = [ 3 0 1 1 ]
200
201 The following keywords in "basis1_h2oscfsto2gc2v.in" were ignored:
202 mpqc:mole:guess_wavefunction:multiplicity
203 mpqc:mole:multiplicity
204
205 CPU Wall
206mpqc: 0.10 0.11
207 NAO: 0.00 0.00
208 calc: 0.02 0.02
209 compute gradient: 0.01 0.01
210 nuc rep: 0.00 0.00
211 one electron gradient: 0.00 0.00
212 overlap gradient: 0.01 0.00
213 two electron gradient: 0.00 0.00
214 contribution: 0.00 0.00
215 start thread: 0.00 0.00
216 stop thread: 0.00 0.00
217 setup: 0.00 0.00
218 vector: 0.01 0.02
219 density: 0.00 0.00
220 evals: 0.00 0.00
221 extrap: 0.00 0.00
222 fock: 0.01 0.01
223 accum: 0.00 0.00
224 ao_gmat: 0.00 0.00
225 start thread: 0.00 0.00
226 stop thread: 0.00 0.00
227 init pmax: 0.00 0.00
228 local data: 0.00 0.00
229 setup: 0.00 0.00
230 sum: 0.00 0.00
231 symm: 0.01 0.00
232 input: 0.08 0.08
233 vector: 0.02 0.02
234 density: 0.00 0.00
235 evals: 0.00 0.00
236 extrap: 0.02 0.00
237 fock: 0.00 0.01
238 accum: 0.00 0.00
239 ao_gmat: 0.00 0.00
240 start thread: 0.00 0.00
241 stop thread: 0.00 0.00
242 init pmax: 0.00 0.00
243 local data: 0.00 0.00
244 setup: 0.00 0.00
245 sum: 0.00 0.00
246 symm: 0.00 0.00
247
248 End Time: Sun Jan 9 18:46:52 2005
249
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