source: ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsosks_kmlyp.out@ 007aa9

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Last change on this file since 007aa9 was 398fcd, checked in by Frederik Heber <heber@…>, 8 years ago

Converted validate subfolder into autotest suite.

  • so long only for target check0.
  • Property mode set to 100644
File size: 8.9 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.1-beta
4
5 Machine: x86_64-unknown-linux-gnu
6 User: mlleinin@pulsar
7 Start Time: Tue Feb 21 01:14:10 2006
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/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/atominfo.kv.
17 Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/6-311gSS.kv.
18 Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.
19
20 HSOSSCF::init: total charge = 0
21
22 Starting from core Hamiltonian guess
23
24 Using symmetric orthogonalization.
25 n(basis): 4 0 1 2
26 Maximum orthogonalization residual = 1.94235
27 Minimum orthogonalization residual = 0.275215
28 docc = [ 2 0 0 1 ]
29 socc = [ 1 0 1 0 ]
30
31 HSOSSCF::init: total charge = 0
32
33 Projecting guess wavefunction into the present basis set
34
35 SCF::compute: energy accuracy = 1.0000000e-06
36
37 nuclear repulsion energy = 6.0605491858
38
39 Beginning iterations. Basis is STO-3G.
40 565 integrals
41 iter 1 energy = -38.1820699187 delta = 5.64824e-01
42 565 integrals
43 iter 2 energy = -38.4083575544 delta = 1.45984e-01
44 565 integrals
45 iter 3 energy = -38.4168336215 delta = 3.56591e-02
46 565 integrals
47 iter 4 energy = -38.4175716540 delta = 1.01929e-02
48 565 integrals
49 iter 5 energy = -38.4176486511 delta = 4.37691e-03
50 565 integrals
51 iter 6 energy = -38.4176552372 delta = 6.66000e-04
52 565 integrals
53 iter 7 energy = -38.4176560606 delta = 2.30956e-04
54 565 integrals
55 iter 8 energy = -38.4176560751 delta = 4.38489e-05
56 565 integrals
57 iter 9 energy = -38.4176560764 delta = 1.13693e-05
58 565 integrals
59 iter 10 energy = -38.4176560765 delta = 3.21030e-06
60
61 HOMO is 1 B1 = 0.003112
62 LUMO is 2 B2 = 0.704260
63
64 total scf energy = -38.4176560765
65
66 Projecting the guess density.
67
68 The number of electrons in the guess density = 8
69 Using symmetric orthogonalization.
70 n(basis): 14 2 5 9
71 Maximum orthogonalization residual = 4.53967
72 Minimum orthogonalization residual = 0.0225907
73 The number of electrons in the projected density = 7.9958
74
75 docc = [ 2 0 0 1 ]
76 socc = [ 1 0 1 0 ]
77
78 Molecular formula CH2
79
80 MPQC options:
81 matrixkit = <ReplSCMatrixKit>
82 filename = ./methods_hsosks_kmlyp
83 restart_file = ./methods_hsosks_kmlyp.ckpt
84 restart = yes
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 SCF::compute: energy accuracy = 1.0000000e-08
95
96 nuclear repulsion energy = 6.0605491858
97
98 Beginning iterations. Basis is 6-311G**.
99 76050 integrals
100 Total integration points = 4009
101 Integrated electron density error = -0.000036058446
102 iter 1 energy = -38.9820519986 delta = 7.18094e-02
103 76171 integrals
104 Total integration points = 11317
105 Integrated electron density error = -0.000001028864
106 iter 2 energy = -39.0570410421 delta = 1.80270e-02
107 76162 integrals
108 Total integration points = 11317
109 Integrated electron density error = -0.000001029700
110 iter 3 energy = -39.0613931308 delta = 3.73008e-03
111 76172 integrals
112 Total integration points = 24503
113 Integrated electron density error = -0.000001134462
114 iter 4 energy = -39.0618701538 delta = 1.25038e-03
115 76162 integrals
116 Total integration points = 24503
117 Integrated electron density error = -0.000001150508
118 iter 5 energy = -39.0619524698 delta = 5.50894e-04
119 76142 integrals
120 Total integration points = 24503
121 Integrated electron density error = -0.000001154485
122 iter 6 energy = -39.0619574141 delta = 1.51898e-04
123 76172 integrals
124 Total integration points = 46071
125 Integrated electron density error = -0.000000000289
126 iter 7 energy = -39.0619582942 delta = 4.21777e-05
127 76111 integrals
128 Total integration points = 46071
129 Integrated electron density error = -0.000000000299
130 iter 8 energy = -39.0619583104 delta = 1.12195e-05
131 76172 integrals
132 Total integration points = 46071
133 Integrated electron density error = -0.000000000279
134 iter 9 energy = -39.0619583113 delta = 2.91216e-06
135 76121 integrals
136 Total integration points = 46071
137 Integrated electron density error = -0.000000000280
138 iter 10 energy = -39.0619583113 delta = 9.13857e-07
139 76172 integrals
140 Total integration points = 46071
141 Integrated electron density error = -0.000000000282
142 iter 11 energy = -39.0619583113 delta = 2.81621e-07
143 76157 integrals
144 Total integration points = 46071
145 Integrated electron density error = -0.000000000282
146 iter 12 energy = -39.0619583113 delta = 8.29360e-08
147 76172 integrals
148 Total integration points = 46071
149 Integrated electron density error = -0.000000000282
150 iter 13 energy = -39.0619583113 delta = 1.87160e-08
151
152 HOMO is 1 B1 = -0.161231
153 LUMO is 4 A1 = 0.097994
154
155 total scf energy = -39.0619583113
156
157 SCF::compute: gradient accuracy = 1.0000000e-06
158
159 Total integration points = 46071
160 Integrated electron density error = -0.000000000029
161 Total Gradient:
162 1 C 0.0000000000 0.0000000000 -0.0665300028
163 2 H -0.0000000000 -0.0114419380 0.0332650014
164 3 H 0.0000000000 0.0114419380 0.0332650014
165
166 Value of the MolecularEnergy: -39.0619583113
167
168
169 Gradient of the MolecularEnergy:
170 1 0.0000000000
171 2 0.0000000000
172 3 -0.0665300028
173 4 -0.0000000000
174 5 -0.0114419380
175 6 0.0332650014
176 7 0.0000000000
177 8 0.0114419380
178 9 0.0332650014
179
180 Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
181 Function Parameters:
182 value_accuracy = 5.520011e-09 (1.000000e-08) (computed)
183 gradient_accuracy = 5.520011e-07 (1.000000e-06) (computed)
184 hessian_accuracy = 0.000000e+00 (1.000000e-04)
185
186 Molecule:
187 Molecular formula: CH2
188 molecule<Molecule>: (
189 symmetry = c2v
190 unit = "angstrom"
191 { n atoms geometry }={
192 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
193 2 H [ -0.0000000000 0.8570000000 0.5960000000]
194 3 H [ -0.0000000000 -0.8570000000 0.5960000000]
195 }
196 )
197 Atomic Masses:
198 12.00000 1.00783 1.00783
199
200 Electronic basis:
201 GaussianBasisSet:
202 nbasis = 30
203 nshell = 13
204 nprim = 24
205 name = "6-311G**"
206 SCF Parameters:
207 maxiter = 100
208 density_reset_frequency = 10
209 level_shift = 0.250000
210
211 HSOSSCF Parameters:
212 charge = 0.0000000000
213 ndocc = 3
214 nsocc = 2
215 docc = [ 2 0 0 1 ]
216 socc = [ 1 0 1 0 ]
217
218 Functional:
219 Standard Density Functional: KMLYP
220 Sum of Functionals:
221 +0.5570000000000001 Hartree-Fock Exchange
222 +0.4430000000000000
223 Object of type SlaterXFunctional
224 +0.5520000000000000
225 Object of type VWN1LCFunctional
226 +0.4480000000000000
227 Object of type LYPCFunctional
228 Integrator:
229 RadialAngularIntegrator:
230 Pruned fine grid employed
231 CPU Wall
232mpqc: 16.37 16.42
233 calc: 16.29 16.34
234 compute gradient: 6.70 6.73
235 nuc rep: 0.00 0.00
236 one electron gradient: 0.01 0.01
237 overlap gradient: 0.00 0.00
238 two electron gradient: 6.69 6.72
239 grad: 6.69 6.72
240 integrate: 6.56 6.58
241 two-body: 0.08 0.08
242 vector: 9.58 9.61
243 density: 0.01 0.00
244 evals: 0.00 0.01
245 extrap: 0.02 0.01
246 fock: 9.48 9.52
247 integrate: 9.26 9.29
248 start thread: 0.11 0.11
249 stop thread: 0.00 0.00
250 input: 0.08 0.08
251 vector: 0.02 0.02
252 density: 0.00 0.00
253 evals: 0.00 0.00
254 extrap: 0.00 0.00
255 fock: 0.01 0.01
256 start thread: 0.00 0.00
257 stop thread: 0.00 0.00
258
259 End Time: Tue Feb 21 01:14:26 2006
260
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