source: ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uks_b3lyp.out

Candidate_v1.6.1
Last change on this file 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
RevLine 
[398fcd]1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.1.0-alpha-gcc3
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@aros.ca.sandia.gov
7 Start Time: Sat Apr 6 14:06:53 2002
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 2).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 2
13 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
14 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
15 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
16
17 USCF::init: total charge = 0
18
19 Starting from core Hamiltonian guess
20
21 Using symmetric orthogonalization.
22 n(SO): 4 0 1 2
23 Maximum orthogonalization residual = 1.94235
24 Minimum orthogonalization residual = 0.275215
25 alpha = [ 3 0 1 1 ]
26 beta = [ 2 0 0 1 ]
27
28 USCF::init: total charge = 0
29
30 Projecting guess wavefunction into the present basis set
31
32 SCF::compute: energy accuracy = 1.0000000e-06
33
34 nuclear repulsion energy = 6.0605491858
35
36 iter 1 energy = -38.1820699187 delta = 5.64824e-01
37 iter 2 energy = -38.4003011385 delta = 1.24674e-01
38 iter 3 energy = -38.4180544451 delta = 4.28738e-02
39 iter 4 energy = -38.4207818964 delta = 1.77645e-02
40 iter 5 energy = -38.4210039537 delta = 4.15403e-03
41 iter 6 energy = -38.4210309242 delta = 1.17802e-03
42 iter 7 energy = -38.4210325834 delta = 2.78023e-04
43 iter 8 energy = -38.4210326590 delta = 6.34829e-05
44 iter 9 energy = -38.4210326633 delta = 1.34588e-05
45 iter 10 energy = -38.4210326648 delta = 5.94892e-06
46 iter 11 energy = -38.4210326652 delta = 3.49557e-06
47
48 <S^2>exact = 2.000000
49 <S^2> = 2.004930
50
51 total scf energy = -38.4210326652
52
53 Projecting the guess density.
54
55 The number of electrons in the guess density = 5
56 Using symmetric orthogonalization.
57 n(SO): 14 2 5 9
58 Maximum orthogonalization residual = 4.53967
59 Minimum orthogonalization residual = 0.0225907
60 The number of electrons in the projected density = 4.99687
61
62 Projecting the guess density.
63
64 The number of electrons in the guess density = 3
65 The number of electrons in the projected density = 2.99893
66
67 alpha = [ 3 0 1 1 ]
68 beta = [ 2 0 0 1 ]
69
70 Molecular formula CH2
71
72 MPQC options:
73 matrixkit = <ReplSCMatrixKit>
74 filename = methods_uks_b3lyp
75 restart_file = methods_uks_b3lyp.ckpt
76 restart = yes
77 checkpoint = no
78 savestate = no
79 do_energy = yes
80 do_gradient = yes
81 optimize = no
82 write_pdb = no
83 print_mole = yes
84 print_timings = yes
85
86 SCF::compute: energy accuracy = 1.0000000e-08
87
88 Initializing ShellExtent
89 nshell = 13
90 ncell = 54760
91 ave nsh/cell = 1.85464
92 max nsh/cell = 13
93 nuclear repulsion energy = 6.0605491858
94
95 Total integration points = 4049
96 Integrated electron density error = -0.000032523730
97 iter 1 energy = -39.0342825082 delta = 7.15245e-02
98 Total integration points = 4049
99 Integrated electron density error = -0.000033254736
100 iter 2 energy = -39.1116872526 delta = 1.74804e-02
101 Total integration points = 11317
102 Integrated electron density error = -0.000001143189
103 iter 3 energy = -39.1172769176 delta = 4.27224e-03
104 Total integration points = 11317
105 Integrated electron density error = -0.000001326305
106 iter 4 energy = -39.1180736912 delta = 1.53180e-03
107 Total integration points = 24639
108 Integrated electron density error = -0.000000462955
109 iter 5 energy = -39.1182333849 delta = 5.51401e-04
110 Total integration points = 24639
111 Integrated electron density error = -0.000000469189
112 iter 6 energy = -39.1182665298 delta = 2.33806e-04
113 Total integration points = 46071
114 Integrated electron density error = 0.000000000939
115 iter 7 energy = -39.1182714475 delta = 8.45940e-05
116 Total integration points = 46071
117 Integrated electron density error = 0.000000000933
118 iter 8 energy = -39.1182724313 delta = 3.56077e-05
119 Total integration points = 46071
120 Integrated electron density error = 0.000000000964
121 iter 9 energy = -39.1182725641 delta = 1.27330e-05
122 Total integration points = 46071
123 Integrated electron density error = 0.000000001007
124 iter 10 energy = -39.1182725809 delta = 4.63048e-06
125 Total integration points = 46071
126 Integrated electron density error = 0.000000001029
127 iter 11 energy = -39.1182727299 delta = 1.70753e-06
128 Total integration points = 46071
129 Integrated electron density error = 0.000000001040
130 iter 12 energy = -39.1182727301 delta = 5.37339e-07
131 Total integration points = 46071
132 Integrated electron density error = 0.000000001037
133 iter 13 energy = -39.1182727301 delta = 1.50194e-07
134 Total integration points = 46071
135 Integrated electron density error = 0.000000001037
136 iter 14 energy = -39.1182727301 delta = 5.43267e-08
137 Total integration points = 46071
138 Integrated electron density error = 0.000000001037
139 iter 15 energy = -39.1182727301 delta = 6.15921e-08
140 Total integration points = 46071
141 Integrated electron density error = 0.000000001037
142 iter 16 energy = -39.1182727301 delta = 5.82489e-08
143 Total integration points = 46071
144 Integrated electron density error = 0.000000001037
145 iter 17 energy = -39.1182727301 delta = 1.37023e-08
146
147 <S^2>exact = 2.000000
148 <S^2> = 2.002032
149
150 total scf energy = -39.1182727301
151
152 SCF::compute: gradient accuracy = 1.0000000e-06
153
154 Initializing ShellExtent
155 nshell = 13
156 ncell = 54760
157 ave nsh/cell = 1.85464
158 max nsh/cell = 13
159 Total integration points = 46071
160 Integrated electron density error = 0.000000001072
161 Total Gradient:
162 1 C 0.0000000000 -0.0000000000 -0.0570502382
163 2 H -0.0000000000 -0.0163523387 0.0285251191
164 3 H -0.0000000000 0.0163523387 0.0285251191
165
166 Value of the MolecularEnergy: -39.1182727301
167
168
169 Gradient of the MolecularEnergy:
170 1 0.0000000000
171 2 -0.0000000000
172 3 -0.0570502382
173 4 -0.0000000000
174 5 -0.0163523387
175 6 0.0285251191
176 7 -0.0000000000
177 8 0.0163523387
178 9 0.0285251191
179
180 Unrestricted Kohn-Sham (UKS) Parameters:
181 Function Parameters:
182 value_accuracy = 7.354270e-09 (1.000000e-08) (computed)
183 gradient_accuracy = 7.354270e-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 GaussianBasisSet:
201 nbasis = 30
202 nshell = 13
203 nprim = 24
204 name = "6-311G**"
205 SCF Parameters:
206 maxiter = 100
207 density_reset_frequency = 10
208 level_shift = 0.250000
209
210 UnrestrictedSCF Parameters:
211 charge = 0.0000000000
212 nalpha = 5
213 nbeta = 3
214 alpha = [ 3 0 1 1 ]
215 beta = [ 2 0 0 1 ]
216
217 Functional:
218 Sum of Functionals:
219 +0.8000000000000000
220 Object of type SlaterXFunctional
221 +0.7200000000000000
222 Object of type Becke88XFunctional
223 +0.1900000000000000
224 Object of type VWN3LCFunctional
225 +0.8100000000000001
226 Object of type LYPCFunctional
227 Integrator:
228 RadialAngularIntegrator:
229 Pruned fine grid employed
230 CPU Wall
231mpqc: 43.17 59.97
232 calc: 42.87 59.68
233 compute gradient: 12.06 14.79
234 nuc rep: 0.00 0.00
235 one electron gradient: 0.04 0.03
236 overlap gradient: 0.01 0.01
237 two electron gradient: 12.01 14.75
238 grad: 12.01 14.75
239 integrate: 11.55 14.27
240 two-body: 0.19 0.21
241 vector: 30.81 44.88
242 density: 0.03 0.01
243 evals: 0.02 0.03
244 extrap: 0.04 0.05
245 fock: 30.40 44.48
246 integrate: 29.67 43.71
247 start thread: 0.20 0.18
248 stop thread: 0.00 0.02
249 input: 0.29 0.29
250 vector: 0.10 0.10
251 density: 0.01 0.01
252 evals: 0.00 0.01
253 extrap: 0.03 0.02
254 fock: 0.04 0.06
255 start thread: 0.00 0.00
256 stop thread: 0.00 0.00
257
258 End Time: Sat Apr 6 14:07:53 2002
259
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