source: ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsosks_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: 8.0 KB
Line 
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 14:04:08 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 HSOSSCF::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 docc = [ 2 0 0 1 ]
26 socc = [ 1 0 1 0 ]
27
28 HSOSSCF::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 = -38.4083575544 delta = 1.45984e-01
38 iter 3 energy = -38.4168336215 delta = 3.56591e-02
39 iter 4 energy = -38.4175716540 delta = 1.01929e-02
40 iter 5 energy = -38.4176486511 delta = 4.37691e-03
41 iter 6 energy = -38.4176552372 delta = 6.66000e-04
42 iter 7 energy = -38.4176560606 delta = 2.30956e-04
43 iter 8 energy = -38.4176560751 delta = 4.38489e-05
44 iter 9 energy = -38.4176560764 delta = 1.13693e-05
45 iter 10 energy = -38.4176560765 delta = 3.21030e-06
46
47 HOMO is 1 B1 = 0.003112
48 LUMO is 2 B2 = 0.704260
49
50 total scf energy = -38.4176560765
51
52 Projecting the guess density.
53
54 The number of electrons in the guess density = 8
55 Using symmetric orthogonalization.
56 n(SO): 14 2 5 9
57 Maximum orthogonalization residual = 4.53967
58 Minimum orthogonalization residual = 0.0225907
59 The number of electrons in the projected density = 7.9958
60
61 docc = [ 2 0 0 1 ]
62 socc = [ 1 0 1 0 ]
63
64 Molecular formula CH2
65
66 MPQC options:
67 matrixkit = <ReplSCMatrixKit>
68 filename = methods_hsosks_b3lyp
69 restart_file = methods_hsosks_b3lyp.ckpt
70 restart = yes
71 checkpoint = no
72 savestate = no
73 do_energy = yes
74 do_gradient = yes
75 optimize = no
76 write_pdb = no
77 print_mole = yes
78 print_timings = yes
79
80 SCF::compute: energy accuracy = 1.0000000e-08
81
82 Initializing ShellExtent
83 nshell = 13
84 ncell = 54760
85 ave nsh/cell = 1.85464
86 max nsh/cell = 13
87 nuclear repulsion energy = 6.0605491858
88
89 Total integration points = 4049
90 Integrated electron density error = -0.000034618336
91 iter 1 energy = -39.0344495731 delta = 7.18094e-02
92 Total integration points = 11317
93 Integrated electron density error = -0.000001398584
94 iter 2 energy = -39.1130044198 delta = 1.97837e-02
95 Total integration points = 11317
96 Integrated electron density error = -0.000001313464
97 iter 3 energy = -39.1162650159 delta = 3.95994e-03
98 Total integration points = 24639
99 Integrated electron density error = -0.000000460722
100 iter 4 energy = -39.1168066063 delta = 1.39742e-03
101 Total integration points = 24639
102 Integrated electron density error = -0.000000471585
103 iter 5 energy = -39.1168485575 delta = 4.16873e-04
104 Total integration points = 46071
105 Integrated electron density error = 0.000000000937
106 iter 6 energy = -39.1168524648 delta = 1.28363e-04
107 Total integration points = 46071
108 Integrated electron density error = 0.000000000885
109 iter 7 energy = -39.1168527116 delta = 3.40375e-05
110 Total integration points = 46071
111 Integrated electron density error = 0.000000000943
112 iter 8 energy = -39.1168527398 delta = 1.24790e-05
113 Total integration points = 46071
114 Integrated electron density error = 0.000000000939
115 iter 9 energy = -39.1168527406 delta = 2.24845e-06
116 Total integration points = 46071
117 Integrated electron density error = 0.000000000942
118 iter 10 energy = -39.1168527406 delta = 5.78982e-07
119 Total integration points = 46071
120 Integrated electron density error = 0.000000000942
121 iter 11 energy = -39.1168527406 delta = 1.53313e-07
122 Total integration points = 46071
123 Integrated electron density error = 0.000000000942
124 iter 12 energy = -39.1168527406 delta = 4.03511e-08
125
126 HOMO is 1 B1 = -0.146145
127 LUMO is 4 A1 = 0.067533
128
129 total scf energy = -39.1168527406
130
131 SCF::compute: gradient accuracy = 1.0000000e-06
132
133 Initializing ShellExtent
134 nshell = 13
135 ncell = 54760
136 ave nsh/cell = 1.85464
137 max nsh/cell = 13
138 Total integration points = 46071
139 Integrated electron density error = 0.000000001232
140 Total Gradient:
141 1 C 0.0000000000 -0.0000000000 -0.0567550421
142 2 H -0.0000000000 -0.0162476021 0.0283775211
143 3 H 0.0000000000 0.0162476021 0.0283775211
144
145 Value of the MolecularEnergy: -39.1168527406
146
147
148 Gradient of the MolecularEnergy:
149 1 0.0000000000
150 2 -0.0000000000
151 3 -0.0567550421
152 4 -0.0000000000
153 5 -0.0162476021
154 6 0.0283775211
155 7 0.0000000000
156 8 0.0162476021
157 9 0.0283775211
158
159 Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
160 Function Parameters:
161 value_accuracy = 8.771831e-09 (1.000000e-08) (computed)
162 gradient_accuracy = 8.771831e-07 (1.000000e-06) (computed)
163 hessian_accuracy = 0.000000e+00 (1.000000e-04)
164
165 Molecule:
166 Molecular formula: CH2
167 molecule<Molecule>: (
168 symmetry = c2v
169 unit = "angstrom"
170 { n atoms geometry }={
171 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
172 2 H [ -0.0000000000 0.8570000000 0.5960000000]
173 3 H [ -0.0000000000 -0.8570000000 0.5960000000]
174 }
175 )
176 Atomic Masses:
177 12.00000 1.00783 1.00783
178
179 GaussianBasisSet:
180 nbasis = 30
181 nshell = 13
182 nprim = 24
183 name = "6-311G**"
184 SCF Parameters:
185 maxiter = 100
186 density_reset_frequency = 10
187 level_shift = 0.250000
188
189 HSOSSCF Parameters:
190 charge = 0.0000000000
191 ndocc = 3
192 nsocc = 2
193 docc = [ 2 0 0 1 ]
194 socc = [ 1 0 1 0 ]
195
196 Functional:
197 Sum of Functionals:
198 +0.8000000000000000
199 Object of type SlaterXFunctional
200 +0.7200000000000000
201 Object of type Becke88XFunctional
202 +0.1900000000000000
203 Object of type VWN3LCFunctional
204 +0.8100000000000001
205 Object of type LYPCFunctional
206 Integrator:
207 RadialAngularIntegrator:
208 Pruned fine grid employed
209 CPU Wall
210mpqc: 33.32 45.64
211 calc: 33.05 45.37
212 compute gradient: 12.04 14.74
213 nuc rep: 0.00 0.00
214 one electron gradient: 0.02 0.03
215 overlap gradient: 0.02 0.01
216 two electron gradient: 12.00 14.70
217 grad: 12.00 14.70
218 integrate: 11.54 14.21
219 two-body: 0.19 0.21
220 vector: 21.01 30.63
221 density: 0.03 0.01
222 evals: 0.01 0.02
223 extrap: 0.04 0.03
224 fock: 20.65 30.27
225 integrate: 20.13 29.70
226 start thread: 0.14 0.13
227 stop thread: 0.00 0.01
228 input: 0.27 0.26
229 vector: 0.10 0.09
230 density: 0.00 0.00
231 evals: 0.00 0.01
232 extrap: 0.02 0.01
233 fock: 0.06 0.05
234 start thread: 0.02 0.00
235 stop thread: 0.00 0.00
236
237 End Time: Sat Apr 6 14:04:53 2002
238
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