source: ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsosks_b88.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
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 14:04:53 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 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_b88
69 restart_file = methods_hsosks_b88.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 = -38.8225844660 delta = 7.18094e-02
92 Total integration points = 11317
93 Integrated electron density error = -0.000001776397
94 iter 2 energy = -38.9030052032 delta = 2.16604e-02
95 Total integration points = 11317
96 Integrated electron density error = -0.000001427328
97 iter 3 energy = -38.9058894505 delta = 5.19535e-03
98 Total integration points = 24639
99 Integrated electron density error = -0.000000443288
100 iter 4 energy = -38.9070852115 delta = 1.89601e-03
101 Total integration points = 24639
102 Integrated electron density error = -0.000000450095
103 iter 5 energy = -38.9071197088 delta = 4.51246e-04
104 Total integration points = 46071
105 Integrated electron density error = 0.000000002163
106 iter 6 energy = -38.9071244195 delta = 1.47057e-04
107 Total integration points = 46071
108 Integrated electron density error = 0.000000002111
109 iter 7 energy = -38.9071246347 delta = 3.15280e-05
110 Total integration points = 46071
111 Integrated electron density error = 0.000000002192
112 iter 8 energy = -38.9071246665 delta = 1.10970e-05
113 Total integration points = 46071
114 Integrated electron density error = 0.000000002188
115 iter 9 energy = -38.9071246702 delta = 3.77044e-06
116 Total integration points = 46071
117 Integrated electron density error = 0.000000002185
118 iter 10 energy = -38.9071246704 delta = 9.68199e-07
119 Total integration points = 46071
120 Integrated electron density error = 0.000000002184
121 iter 11 energy = -38.9071246704 delta = 2.95617e-07
122 Total integration points = 46071
123 Integrated electron density error = 0.000000002184
124 iter 12 energy = -38.9071246704 delta = 8.60657e-08
125 Total integration points = 46071
126 Integrated electron density error = 0.000000002184
127 iter 13 energy = -38.9071246704 delta = 2.89979e-08
128
129 HOMO is 1 B1 = -0.104518
130 LUMO is 4 A1 = 0.070164
131
132 total scf energy = -38.9071246704
133
134 SCF::compute: gradient accuracy = 1.0000000e-06
135
136 Initializing ShellExtent
137 nshell = 13
138 ncell = 54760
139 ave nsh/cell = 1.85464
140 max nsh/cell = 13
141 Total integration points = 46071
142 Integrated electron density error = 0.000000002590
143 Total Gradient:
144 1 C 0.0000000000 -0.0000000000 -0.0407665978
145 2 H -0.0000000000 -0.0235070237 0.0203832989
146 3 H -0.0000000000 0.0235070237 0.0203832989
147
148 Value of the MolecularEnergy: -38.9071246704
149
150
151 Gradient of the MolecularEnergy:
152 1 0.0000000000
153 2 -0.0000000000
154 3 -0.0407665978
155 4 -0.0000000000
156 5 -0.0235070237
157 6 0.0203832989
158 7 -0.0000000000
159 8 0.0235070237
160 9 0.0203832989
161
162 Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
163 Function Parameters:
164 value_accuracy = 9.052459e-09 (1.000000e-08) (computed)
165 gradient_accuracy = 9.052459e-07 (1.000000e-06) (computed)
166 hessian_accuracy = 0.000000e+00 (1.000000e-04)
167
168 Molecule:
169 Molecular formula: CH2
170 molecule<Molecule>: (
171 symmetry = c2v
172 unit = "angstrom"
173 { n atoms geometry }={
174 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
175 2 H [ -0.0000000000 0.8570000000 0.5960000000]
176 3 H [ -0.0000000000 -0.8570000000 0.5960000000]
177 }
178 )
179 Atomic Masses:
180 12.00000 1.00783 1.00783
181
182 GaussianBasisSet:
183 nbasis = 30
184 nshell = 13
185 nprim = 24
186 name = "6-311G**"
187 SCF Parameters:
188 maxiter = 100
189 density_reset_frequency = 10
190 level_shift = 0.250000
191
192 HSOSSCF Parameters:
193 charge = 0.0000000000
194 ndocc = 3
195 nsocc = 2
196 docc = [ 2 0 0 1 ]
197 socc = [ 1 0 1 0 ]
198
199 Functional:
200 Sum of Functionals:
201 +1.0000000000000000
202 Object of type SlaterXFunctional
203 +1.0000000000000000
204 Object of type Becke88XFunctional
205 Integrator:
206 RadialAngularIntegrator:
207 Pruned fine grid employed
208 CPU Wall
209mpqc: 32.27 45.29
210 calc: 32.01 45.03
211 compute gradient: 11.73 14.48
212 nuc rep: 0.00 0.00
213 one electron gradient: 0.03 0.03
214 overlap gradient: 0.01 0.01
215 two electron gradient: 11.69 14.44
216 grad: 11.69 14.44
217 integrate: 11.22 13.95
218 two-body: 0.19 0.21
219 vector: 20.27 30.55
220 density: 0.00 0.01
221 evals: 0.02 0.02
222 extrap: 0.04 0.04
223 fock: 19.91 30.19
224 integrate: 19.30 29.57
225 start thread: 0.13 0.14
226 stop thread: 0.00 0.02
227 input: 0.26 0.26
228 vector: 0.08 0.09
229 density: 0.01 0.00
230 evals: 0.00 0.01
231 extrap: 0.02 0.01
232 fock: 0.05 0.05
233 start thread: 0.00 0.00
234 stop thread: 0.00 0.00
235
236 End Time: Sat Apr 6 14:05:39 2002
237
Note: See TracBrowser for help on using the repository browser.