source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_h2oscfaugccpvtzc2v.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: 8.6 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@n85
7 Start Time: Sun Jan 9 18:48:41 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-pvtz.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): 35 12 27 18
73 Maximum orthogonalization residual = 6.81946
74 Minimum orthogonalization residual = 0.000372136
75 The number of electrons in the projected density = 9.99308
76
77 docc = [ 3 0 1 1 ]
78 nbasis = 92
79
80 Molecular formula H2O
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = basis1_h2oscfaugccpvtzc2v
85 restart_file = basis1_h2oscfaugccpvtzc2v.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 = 796952 bytes
100 integral cache = 31134600 bytes
101 nuclear repulsion energy = 9.2104861547
102
103 5313287 integrals
104 iter 1 energy = -75.7942318265 delta = 4.02897e-02
105 5313287 integrals
106 iter 2 energy = -76.0423097766 delta = 1.44245e-02
107 5313287 integrals
108 iter 3 energy = -76.0574747307 delta = 3.69877e-03
109 5313287 integrals
110 iter 4 energy = -76.0598669203 delta = 1.01599e-03
111 5313287 integrals
112 iter 5 energy = -76.0602806878 delta = 3.20315e-04
113 5313287 integrals
114 iter 6 energy = -76.0604501592 delta = 3.18366e-04
115 5313287 integrals
116 iter 7 energy = -76.0604534122 delta = 3.42885e-05
117 5313287 integrals
118 iter 8 energy = -76.0604544665 delta = 2.02671e-05
119 5313287 integrals
120 iter 9 energy = -76.0604544759 delta = 2.24005e-06
121 5313287 integrals
122 iter 10 energy = -76.0604544781 delta = 9.92717e-07
123 5313287 integrals
124 iter 11 energy = -76.0604544782 delta = 1.25159e-07
125 5313287 integrals
126 iter 12 energy = -76.0604544782 delta = 3.06159e-08
127
128 HOMO is 1 B2 = -0.509082
129 LUMO is 4 A1 = 0.029786
130
131 total scf energy = -76.0604544782
132
133 SCF::compute: gradient accuracy = 1.0000000e-06
134
135 Total Gradient:
136 1 O 0.0000000000 0.0000000000 0.0091263229
137 2 H 0.0170802582 0.0000000000 -0.0045631615
138 3 H -0.0170802582 -0.0000000000 -0.0045631615
139Value of the MolecularEnergy: -76.0604544782
140
141
142 Gradient of the MolecularEnergy:
143 1 -0.0106316249
144 2 0.0236413109
145
146 Function Parameters:
147 value_accuracy = 6.599615e-09 (1.000000e-08) (computed)
148 gradient_accuracy = 6.599615e-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 = 92
192 nshell = 31
193 nprim = 44
194 name = "aug-cc-pVTZ"
195 Natural Population Analysis:
196 n atom charge ne(S) ne(P) ne(D) ne(F)
197 1 O -0.939727 3.733391 5.185435 0.019526 0.001376
198 2 H 0.469864 0.527688 0.001739 0.000709
199 3 H 0.469864 0.527688 0.001739 0.000709
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_h2oscfaugccpvtzc2v.in" were ignored:
212 mpqc:mole:guess_wavefunction:multiplicity
213 mpqc:mole:multiplicity
214
215 CPU Wall
216mpqc: 14.91 14.93
217 NAO: 0.13 0.13
218 calc: 14.63 14.64
219 compute gradient: 3.78 3.78
220 nuc rep: 0.00 0.00
221 one electron gradient: 0.10 0.10
222 overlap gradient: 0.04 0.04
223 two electron gradient: 3.64 3.64
224 contribution: 3.41 3.42
225 start thread: 3.41 3.41
226 stop thread: 0.00 0.00
227 setup: 0.23 0.22
228 vector: 10.85 10.85
229 density: 0.00 0.01
230 evals: 0.01 0.02
231 extrap: 0.07 0.03
232 fock: 10.71 10.75
233 accum: 0.00 0.00
234 ao_gmat: 10.45 10.46
235 start thread: 10.45 10.45
236 stop thread: 0.00 0.00
237 init pmax: 0.01 0.00
238 local data: 0.01 0.03
239 setup: 0.12 0.10
240 sum: 0.00 0.00
241 symm: 0.12 0.14
242 input: 0.15 0.16
243 vector: 0.02 0.02
244 density: 0.00 0.00
245 evals: 0.01 0.00
246 extrap: 0.00 0.00
247 fock: 0.01 0.01
248 accum: 0.00 0.00
249 ao_gmat: 0.01 0.00
250 start thread: 0.01 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: 0.00 0.00
257
258 End Time: Sun Jan 9 18:48:56 2005
259
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