source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_h2oscfaugccpvqzc2v.out

Candidate_v1.6.1
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: 8.7 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@n89
7 Start Time: Sun Jan 9 18:46:23 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/aug-cc-pvqz.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): 61 27 49 35
73 Maximum orthogonalization residual = 7.77278
74 Minimum orthogonalization residual = 8.40755e-05
75 The number of electrons in the projected density = 9.99692
76
77 docc = [ 3 0 1 1 ]
78 nbasis = 172
79
80 Molecular formula H2O
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = basis1_h2oscfaugccpvqzc2v
85 restart_file = basis1_h2oscfaugccpvqzc2v.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 = 3587440 bytes
100 integral cache = 28174512 bytes
101 nuclear repulsion energy = 9.2104861547
102
103 61554649 integrals
104 iter 1 energy = -75.7234434420 delta = 2.35600e-02
105 61570142 integrals
106 iter 2 energy = -76.0477685560 delta = 8.33553e-03
107 61566560 integrals
108 iter 3 energy = -76.0625331812 delta = 1.37270e-03
109 61570371 integrals
110 iter 4 energy = -76.0652859225 delta = 5.14985e-04
111 61563803 integrals
112 iter 5 energy = -76.0655691504 delta = 8.77746e-05
113 61568120 integrals
114 iter 6 energy = -76.0658411517 delta = 1.80039e-04
115 61570388 integrals
116 iter 7 energy = -76.0658495283 delta = 2.24432e-05
117 61563762 integrals
118 iter 8 energy = -76.0658501285 delta = 7.03954e-06
119 61570389 integrals
120 iter 9 energy = -76.0658501446 delta = 1.25366e-06
121 61569439 integrals
122 iter 10 energy = -76.0658501466 delta = 4.90799e-07
123 61570389 integrals
124 iter 11 energy = -76.0658501466 delta = 6.81235e-08
125 61569232 integrals
126 iter 12 energy = -76.0658501466 delta = 1.33282e-08
127
128 HOMO is 1 B2 = -0.509208
129 LUMO is 4 A1 = 0.027241
130
131 total scf energy = -76.0658501466
132
133 SCF::compute: gradient accuracy = 1.0000000e-06
134
135 Total Gradient:
136 1 O -0.0000000000 0.0000000000 0.0106134821
137 2 H 0.0181927162 0.0000000000 -0.0053067410
138 3 H -0.0181927162 -0.0000000000 -0.0053067410
139Value of the MolecularEnergy: -76.0658501466
140
141
142 Gradient of the MolecularEnergy:
143 1 -0.0120285200
144 2 0.0249184277
145
146 Function Parameters:
147 value_accuracy = 3.447142e-09 (1.000000e-08) (computed)
148 gradient_accuracy = 3.447142e-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 = 172
192 nshell = 47
193 nprim = 61
194 name = "aug-cc-pVQZ"
195 Natural Population Analysis:
196 n atom charge ne(S) ne(P) ne(D) ne(F) ne(G)
197 1 O -0.940516 3.734270 5.186962 0.017556 0.001320 0.000408
198 2 H 0.470258 0.525895 0.002206 0.001272 0.000369
199 3 H 0.470258 0.525895 0.002206 0.001272 0.000369
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_h2oscfaugccpvqzc2v.in" were ignored:
212 mpqc:mole:guess_wavefunction:multiplicity
213 mpqc:mole:multiplicity
214
215 CPU Wall
216mpqc: 231.50 231.51
217 NAO: 0.46 0.45
218 calc: 230.69 230.69
219 compute gradient: 55.74 55.74
220 nuc rep: 0.00 0.00
221 one electron gradient: 0.65 0.66
222 overlap gradient: 0.19 0.19
223 two electron gradient: 54.90 54.90
224 contribution: 53.21 53.21
225 start thread: 53.20 53.20
226 stop thread: 0.00 0.00
227 setup: 1.69 1.69
228 vector: 174.95 174.94
229 density: 0.02 0.02
230 evals: 0.07 0.09
231 extrap: 0.08 0.07
232 fock: 174.60 174.58
233 accum: 0.00 0.00
234 ao_gmat: 173.46 173.45
235 start thread: 173.46 173.45
236 stop thread: 0.00 0.00
237 init pmax: 0.00 0.00
238 local data: 0.12 0.11
239 setup: 0.39 0.41
240 sum: 0.00 0.00
241 symm: 0.56 0.53
242 input: 0.35 0.36
243 vector: 0.02 0.02
244 density: 0.00 0.00
245 evals: 0.00 0.00
246 extrap: 0.01 0.00
247 fock: 0.01 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: 0.00 0.00
255 sum: 0.00 0.00
256 symm: 0.01 0.00
257
258 End Time: Sun Jan 9 18:50:14 2005
259
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