source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_h2oscf631gsc2v.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: 8.4 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@n73
7 Start Time: Sun Jan 9 18:46:22 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/6-31gS.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): 10 1 5 3
73 Maximum orthogonalization residual = 4.66486
74 Minimum orthogonalization residual = 0.0222403
75 The number of electrons in the projected density = 9.95773
76
77 docc = [ 3 0 1 1 ]
78 nbasis = 19
79
80 Molecular formula H2O
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = basis1_h2oscf631gsc2v
85 restart_file = basis1_h2oscf631gsc2v.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 = 118164 bytes
100 integral cache = 31878796 bytes
101 nuclear repulsion energy = 9.2104861547
102
103 19108 integrals
104 iter 1 energy = -75.8307216492 delta = 2.13028e-01
105 19108 integrals
106 iter 2 energy = -75.9880912678 delta = 5.78025e-02
107 19108 integrals
108 iter 3 energy = -76.0053691657 delta = 1.49677e-02
109 19108 integrals
110 iter 4 energy = -76.0097788236 delta = 6.90701e-03
111 19108 integrals
112 iter 5 energy = -76.0100911304 delta = 2.33133e-03
113 19108 integrals
114 iter 6 energy = -76.0101026532 delta = 5.18848e-04
115 19108 integrals
116 iter 7 energy = -76.0101028404 delta = 5.71653e-05
117 19108 integrals
118 iter 8 energy = -76.0101028565 delta = 1.88672e-05
119 19108 integrals
120 iter 9 energy = -76.0101028575 delta = 4.62341e-06
121 19108 integrals
122 iter 10 energy = -76.0101028576 delta = 1.26847e-06
123 19108 integrals
124 iter 11 energy = -76.0101028576 delta = 1.38133e-07
125 19108 integrals
126 iter 12 energy = -76.0101028576 delta = 2.86242e-08
127
128 HOMO is 1 B2 = -0.495944
129 LUMO is 4 A1 = 0.211882
130
131 total scf energy = -76.0101028576
132
133 SCF::compute: gradient accuracy = 1.0000000e-06
134
135 Total Gradient:
136 1 O 0.0000000000 0.0000000000 -0.0012972079
137 2 H 0.0125408861 -0.0000000000 0.0006486039
138 3 H -0.0125408861 -0.0000000000 0.0006486039
139Value of the MolecularEnergy: -76.0101028576
140
141
142 Gradient of the MolecularEnergy:
143 1 -0.0014950489
144 2 0.0197114635
145
146 Function Parameters:
147 value_accuracy = 3.781641e-09 (1.000000e-08) (computed)
148 gradient_accuracy = 3.781641e-07 (1.000000e-06) (computed)
149 hessian_accuracy = 0.000000e+00 (1.000000e-04)
150
151 Molecular Coordinates:
152 IntMolecularCoor Parameters:
153 update_bmat = no
154 scale_bonds = 1.0000000000
155 scale_bends = 1.0000000000
156 scale_tors = 1.0000000000
157 scale_outs = 1.0000000000
158 symmetry_tolerance = 1.000000e-05
159 simple_tolerance = 1.000000e-03
160 coordinate_tolerance = 1.000000e-07
161 have_fixed_values = 0
162 max_update_steps = 100
163 max_update_disp = 0.500000
164 have_fixed_values = 0
165
166 Molecular formula: H2O
167 molecule<Molecule>: (
168 symmetry = c2v
169 unit = "angstrom"
170 { n atoms geometry }={
171 1 O [ 0.0000000000 0.0000000000 0.3700000000]
172 2 H [ 0.7800000000 0.0000000000 -0.1800000000]
173 3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
174 }
175 )
176 Atomic Masses:
177 15.99491 1.00783 1.00783
178
179 Bonds:
180 STRE s1 0.95441 1 2 O-H
181 STRE s2 0.95441 1 3 O-H
182 Bends:
183 BEND b1 109.62251 2 1 3 H-O-H
184
185 SymmMolecularCoor Parameters:
186 change_coordinates = no
187 transform_hessian = yes
188 max_kappa2 = 10.000000
189
190 GaussianBasisSet:
191 nbasis = 19
192 nshell = 8
193 nprim = 19
194 name = "6-31G*"
195 Natural Population Analysis:
196 n atom charge ne(S) ne(P) ne(D)
197 1 O -0.965898 3.746939 5.208276 0.010683
198 2 H 0.482949 0.517051
199 3 H 0.482949 0.517051
200
201 SCF Parameters:
202 maxiter = 40
203 density_reset_frequency = 10
204 level_shift = 0.000000
205
206 CLSCF Parameters:
207 charge = 0.0000000000
208 ndocc = 5
209 docc = [ 3 0 1 1 ]
210
211 The following keywords in "basis1_h2oscf631gsc2v.in" were ignored:
212 mpqc:mole:guess_wavefunction:multiplicity
213 mpqc:mole:multiplicity
214
215 CPU Wall
216mpqc: 0.21 0.22
217 NAO: 0.01 0.01
218 calc: 0.11 0.11
219 compute gradient: 0.03 0.03
220 nuc rep: 0.00 0.00
221 one electron gradient: 0.00 0.01
222 overlap gradient: 0.00 0.00
223 two electron gradient: 0.03 0.03
224 contribution: 0.01 0.01
225 start thread: 0.01 0.01
226 stop thread: 0.00 0.00
227 setup: 0.02 0.01
228 vector: 0.08 0.08
229 density: 0.01 0.00
230 evals: 0.01 0.01
231 extrap: 0.00 0.01
232 fock: 0.06 0.05
233 accum: 0.00 0.00
234 ao_gmat: 0.02 0.02
235 start thread: 0.02 0.02
236 stop thread: 0.00 0.00
237 init pmax: 0.00 0.00
238 local data: 0.00 0.00
239 setup: 0.04 0.01
240 sum: 0.00 0.00
241 symm: 0.00 0.02
242 input: 0.09 0.10
243 vector: 0.02 0.02
244 density: 0.00 0.00
245 evals: 0.00 0.00
246 extrap: 0.00 0.00
247 fock: 0.02 0.01
248 accum: 0.00 0.00
249 ao_gmat: 0.00 0.00
250 start thread: 0.00 0.00
251 stop thread: 0.00 0.00
252 init pmax: 0.00 0.00
253 local data: 0.00 0.00
254 setup: 0.02 0.00
255 sum: 0.00 0.00
256 symm: 0.00 0.00
257
258 End Time: Sun Jan 9 18:46:23 2005
259
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