source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/hsosscf_ch2hsosb3pw91sto3gc2v.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: 8.6 KB
RevLine 
[0b990d]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 13:38:43 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_ch2hsosb3pw91sto3gc2v
71 restart_file = hsosscf_ch2hsosb3pw91sto3gc2v.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 = -38.6251494777 delta = 5.75406e-01
94 Total integration points = 11317
95 Integrated electron density error = -0.000001650228
96 iter 2 energy = -38.6260213125 delta = 1.02248e-02
97 Total integration points = 11317
98 Integrated electron density error = -0.000001651405
99 iter 3 energy = -38.6260434700 delta = 2.44557e-03
100 Total integration points = 46071
101 Integrated electron density error = -0.000000056571
102 iter 4 energy = -38.6260475797 delta = 3.59982e-04
103 Total integration points = 46071
104 Integrated electron density error = -0.000000056574
105 iter 5 energy = -38.6260476418 delta = 9.66268e-05
106 Total integration points = 46071
107 Integrated electron density error = -0.000000056469
108 iter 6 energy = -38.6260476435 delta = 1.70849e-05
109 Total integration points = 46071
110 Integrated electron density error = -0.000000056469
111 iter 7 energy = -38.6260476436 delta = 3.01710e-06
112 Total integration points = 46071
113 Integrated electron density error = -0.000000056468
114 iter 8 energy = -38.6260476436 delta = 6.30090e-07
115 Total integration points = 46071
116 Integrated electron density error = -0.000000056468
117 iter 9 energy = -38.6260476436 delta = 1.11577e-07
118 Total integration points = 46071
119 Integrated electron density error = -0.000000056468
120 iter 10 energy = -38.6260476436 delta = 2.30836e-08
121
122 HOMO is 1 B1 = -0.030196
123 LUMO is 2 B2 = 0.449494
124
125 total scf energy = -38.6260476436
126
127 SCF::compute: gradient accuracy = 1.0000000e-06
128
129 Initializing ShellExtent
130 nshell = 4
131 ncell = 26912
132 ave nsh/cell = 1.4074
133 max nsh/cell = 4
134 Total integration points = 46071
135 Integrated electron density error = -0.000000056532
136 Total Gradient:
137 1 C -0.0000000004 0.0000000036 -0.0496860878
138 2 H -0.0000000022 -0.0231132701 0.0248430457
139 3 H 0.0000000026 0.0231132665 0.0248430420
140
141 Value of the MolecularEnergy: -38.6260476436
142
143
144 Gradient of the MolecularEnergy:
145 1 0.0322490893
146 2 -0.0629237688
147
148 Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
149 Function Parameters:
150 value_accuracy = 4.645688e-09 (1.000000e-08) (computed)
151 gradient_accuracy = 4.645688e-07 (1.000000e-06) (computed)
152 hessian_accuracy = 0.000000e+00 (1.000000e-04)
153
154 Molecular Coordinates:
155 IntMolecularCoor Parameters:
156 update_bmat = no
157 scale_bonds = 1.0000000000
158 scale_bends = 1.0000000000
159 scale_tors = 1.0000000000
160 scale_outs = 1.0000000000
161 symmetry_tolerance = 1.000000e-05
162 simple_tolerance = 1.000000e-03
163 coordinate_tolerance = 1.000000e-07
164 have_fixed_values = 0
165 max_update_steps = 100
166 max_update_disp = 0.500000
167 have_fixed_values = 0
168
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 Bonds:
183 STRE s1 1.10402 1 2 C-H
184 STRE s2 1.10402 1 3 C-H
185 Bends:
186 BEND b1 101.83746 2 1 3 H-C-H
187
188 SymmMolecularCoor Parameters:
189 change_coordinates = no
190 transform_hessian = yes
191 max_kappa2 = 10.000000
192
193 GaussianBasisSet:
194 nbasis = 7
195 nshell = 4
196 nprim = 12
197 name = "STO-3G"
198 Natural Population Analysis:
199 n atom charge ne(S) ne(P)
200 1 C 0.044550 3.265465 2.689986
201 2 H -0.022275 1.022275
202 3 H -0.022275 1.022275
203
204 SCF Parameters:
205 maxiter = 100
206 density_reset_frequency = 10
207 level_shift = 0.250000
208
209 HSOSSCF Parameters:
210 charge = 0.0000000000
211 ndocc = 3
212 nsocc = 2
213 docc = [ 2 0 0 1 ]
214 socc = [ 1 0 1 0 ]
215
216 Functional:
217 Standard Density Functional: B3PW91
218 Sum of Functionals:
219 +0.8000000000000000
220 Object of type SlaterXFunctional
221 +0.7200000000000000
222 Object of type Becke88XFunctional
223 +0.8100000000000001
224 Object of type PW91CFunctional
225 +0.1900000000000000
226 Object of type PW92LCFunctional
227 Integrator:
228 RadialAngularIntegrator:
229 Pruned fine grid employed
230 CPU Wall
231mpqc: 10.84 12.95
232 NAO: 0.01 0.01
233 calc: 10.59 12.71
234 compute gradient: 2.12 2.53
235 nuc rep: 0.00 0.00
236 one electron gradient: 0.00 0.01
237 overlap gradient: 0.01 0.00
238 two electron gradient: 2.11 2.52
239 grad: 2.11 2.52
240 integrate: 1.93 2.33
241 two-body: 0.03 0.03
242 vector: 8.47 10.19
243 density: 0.00 0.00
244 evals: 0.01 0.01
245 extrap: 0.02 0.02
246 fock: 8.28 9.99
247 integrate: 8.16 9.88
248 start thread: 0.01 0.00
249 stop thread: 0.00 0.00
250 input: 0.24 0.23
251 vector: 0.11 0.09
252 density: 0.01 0.00
253 evals: 0.00 0.01
254 extrap: 0.01 0.01
255 fock: 0.06 0.06
256 start thread: 0.00 0.00
257 stop thread: 0.00 0.00
258
259 End Time: Sat Apr 6 13:38:56 2002
260
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