source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/hsosscf_ch2hsosblypsto3gc2v.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: 8.7 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 13:39:43 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
15 IntCoorGen: generated 3 coordinates.
16 Forming optimization coordinates:
17 SymmMolecularCoor::form_variable_coordinates()
18 expected 3 coordinates
19 found 2 variable coordinates
20 found 0 constant coordinates
21 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
23
24 HSOSSCF::init: total charge = 0
25
26 Starting from core Hamiltonian guess
27
28 Using symmetric orthogonalization.
29 n(SO): 4 0 1 2
30 Maximum orthogonalization residual = 1.94235
31 Minimum orthogonalization residual = 0.275215
32 docc = [ 2 0 0 1 ]
33 socc = [ 1 0 1 0 ]
34
35 HSOSSCF::init: total charge = 0
36
37 Using symmetric orthogonalization.
38 n(SO): 4 0 1 2
39 Maximum orthogonalization residual = 1.94235
40 Minimum orthogonalization residual = 0.275215
41 Using guess wavefunction as starting vector
42
43 SCF::compute: energy accuracy = 1.0000000e-06
44
45 nuclear repulsion energy = 6.0605491858
46
47 iter 1 energy = -38.1820699187 delta = 5.64824e-01
48 iter 2 energy = -38.4083575544 delta = 1.45984e-01
49 iter 3 energy = -38.4168336215 delta = 3.56591e-02
50 iter 4 energy = -38.4175716540 delta = 1.01929e-02
51 iter 5 energy = -38.4176486511 delta = 4.37691e-03
52 iter 6 energy = -38.4176552372 delta = 6.66000e-04
53 iter 7 energy = -38.4176560606 delta = 2.30956e-04
54 iter 8 energy = -38.4176560751 delta = 4.38489e-05
55 iter 9 energy = -38.4176560764 delta = 1.13693e-05
56 iter 10 energy = -38.4176560765 delta = 3.21030e-06
57
58 HOMO is 1 B1 = 0.003112
59 LUMO is 2 B2 = 0.704260
60
61 total scf energy = -38.4176560765
62
63 docc = [ 2 0 0 1 ]
64 socc = [ 1 0 1 0 ]
65
66 Molecular formula CH2
67
68 MPQC options:
69 matrixkit = <ReplSCMatrixKit>
70 filename = hsosscf_ch2hsosblypsto3gc2v
71 restart_file = hsosscf_ch2hsosblypsto3gc2v.ckpt
72 restart = no
73 checkpoint = no
74 savestate = no
75 do_energy = yes
76 do_gradient = yes
77 optimize = no
78 write_pdb = no
79 print_mole = yes
80 print_timings = yes
81
82 SCF::compute: energy accuracy = 1.0000000e-08
83
84 Initializing ShellExtent
85 nshell = 4
86 ncell = 26912
87 ave nsh/cell = 1.4074
88 max nsh/cell = 4
89 nuclear repulsion energy = 6.0605491858
90
91 Total integration points = 4049
92 Integrated electron density error = -0.000113103054
93 iter 1 energy = -38.6017232223 delta = 5.75406e-01
94 Total integration points = 11317
95 Integrated electron density error = -0.000001662633
96 iter 2 energy = -38.6029909688 delta = 1.15325e-02
97 Total integration points = 11317
98 Integrated electron density error = -0.000001664093
99 iter 3 energy = -38.6030351282 delta = 3.98802e-03
100 Total integration points = 46071
101 Integrated electron density error = -0.000000056658
102 iter 4 energy = -38.6030430691 delta = 7.22556e-04
103 Total integration points = 46071
104 Integrated electron density error = -0.000000056658
105 iter 5 energy = -38.6030432530 delta = 1.36163e-04
106 Total integration points = 46071
107 Integrated electron density error = -0.000000056634
108 iter 6 energy = -38.6030432618 delta = 3.02492e-05
109 Total integration points = 46071
110 Integrated electron density error = -0.000000056634
111 iter 7 energy = -38.6030432623 delta = 7.25016e-06
112 Total integration points = 46071
113 Integrated electron density error = -0.000000056631
114 iter 8 energy = -38.6030432623 delta = 1.73759e-06
115 Total integration points = 46071
116 Integrated electron density error = -0.000000056631
117 iter 9 energy = -38.6030432623 delta = 4.32913e-07
118 Total integration points = 46071
119 Integrated electron density error = -0.000000056631
120 iter 10 energy = -38.6030432623 delta = 1.06429e-07
121 Total integration points = 46071
122 Integrated electron density error = -0.000000056631
123 iter 11 energy = -38.6030432623 delta = 2.70477e-08
124
125 HOMO is 1 B1 = -0.024956
126 LUMO is 2 B2 = 0.398374
127
128 total scf energy = -38.6030432623
129
130 SCF::compute: gradient accuracy = 1.0000000e-06
131
132 Initializing ShellExtent
133 nshell = 4
134 ncell = 26912
135 ave nsh/cell = 1.4074
136 max nsh/cell = 4
137 Total integration points = 46071
138 Integrated electron density error = -0.000000056693
139 Total Gradient:
140 1 C -0.0000000000 -0.0000000000 -0.0390026224
141 2 H 0.0000000000 -0.0290827986 0.0195013112
142 3 H 0.0000000000 0.0290827986 0.0195013112
143
144 Value of the MolecularEnergy: -38.6030432623
145
146
147 Gradient of the MolecularEnergy:
148 1 0.0220280487
149 2 -0.0678446033
150
151 Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
152 Function Parameters:
153 value_accuracy = 6.741952e-09 (1.000000e-08) (computed)
154 gradient_accuracy = 6.741952e-07 (1.000000e-06) (computed)
155 hessian_accuracy = 0.000000e+00 (1.000000e-04)
156
157 Molecular Coordinates:
158 IntMolecularCoor Parameters:
159 update_bmat = no
160 scale_bonds = 1.0000000000
161 scale_bends = 1.0000000000
162 scale_tors = 1.0000000000
163 scale_outs = 1.0000000000
164 symmetry_tolerance = 1.000000e-05
165 simple_tolerance = 1.000000e-03
166 coordinate_tolerance = 1.000000e-07
167 have_fixed_values = 0
168 max_update_steps = 100
169 max_update_disp = 0.500000
170 have_fixed_values = 0
171
172 Molecular formula: CH2
173 molecule<Molecule>: (
174 symmetry = c2v
175 unit = "angstrom"
176 { n atoms geometry }={
177 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
178 2 H [ -0.0000000000 0.8570000000 0.5960000000]
179 3 H [ -0.0000000000 -0.8570000000 0.5960000000]
180 }
181 )
182 Atomic Masses:
183 12.00000 1.00783 1.00783
184
185 Bonds:
186 STRE s1 1.10402 1 2 C-H
187 STRE s2 1.10402 1 3 C-H
188 Bends:
189 BEND b1 101.83746 2 1 3 H-C-H
190
191 SymmMolecularCoor Parameters:
192 change_coordinates = no
193 transform_hessian = yes
194 max_kappa2 = 10.000000
195
196 GaussianBasisSet:
197 nbasis = 7
198 nshell = 4
199 nprim = 12
200 name = "STO-3G"
201 Natural Population Analysis:
202 n atom charge ne(S) ne(P)
203 1 C 0.050093 3.276723 2.673184
204 2 H -0.025047 1.025047
205 3 H -0.025047 1.025047
206
207 SCF Parameters:
208 maxiter = 100
209 density_reset_frequency = 10
210 level_shift = 0.250000
211
212 HSOSSCF Parameters:
213 charge = 0.0000000000
214 ndocc = 3
215 nsocc = 2
216 docc = [ 2 0 0 1 ]
217 socc = [ 1 0 1 0 ]
218
219 Functional:
220 Standard Density Functional: BLYP
221 Sum of Functionals:
222 +1.0000000000000000
223 Object of type SlaterXFunctional
224 +1.0000000000000000
225 Object of type Becke88XFunctional
226 +1.0000000000000000
227 Object of type LYPCFunctional
228 Integrator:
229 RadialAngularIntegrator:
230 Pruned fine grid employed
231 CPU Wall
232mpqc: 5.85 7.21
233 NAO: 0.00 0.01
234 calc: 5.60 6.96
235 compute gradient: 1.47 1.75
236 nuc rep: 0.00 0.00
237 one electron gradient: 0.00 0.01
238 overlap gradient: 0.01 0.00
239 two electron gradient: 1.46 1.74
240 grad: 1.46 1.74
241 integrate: 1.28 1.56
242 two-body: 0.03 0.03
243 vector: 4.13 5.21
244 density: 0.00 0.01
245 evals: 0.00 0.01
246 extrap: 0.02 0.02
247 fock: 3.95 5.01
248 integrate: 3.84 4.89
249 start thread: 0.00 0.00
250 stop thread: 0.00 0.00
251 input: 0.24 0.23
252 vector: 0.10 0.09
253 density: 0.01 0.00
254 evals: 0.00 0.01
255 extrap: 0.01 0.01
256 fock: 0.07 0.06
257 start thread: 0.01 0.00
258 stop thread: 0.00 0.00
259
260 End Time: Sat Apr 6 13:39:50 2002
261
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