source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/uscf_ch2ubp86sto3gc2v.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: 9.3 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: Sun Apr 7 06:16:24 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 USCF::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 alpha = [ 3 0 1 1 ]
33 beta = [ 2 0 0 1 ]
34
35 USCF::init: total charge = 0
36
37 Using guess wavefunction as starting vector
38
39 SCF::compute: energy accuracy = 1.0000000e-06
40
41 nuclear repulsion energy = 6.0605491858
42
43 iter 1 energy = -38.1820699187 delta = 5.64824e-01
44 iter 2 energy = -38.4003011385 delta = 1.24674e-01
45 iter 3 energy = -38.4180544451 delta = 4.28738e-02
46 iter 4 energy = -38.4207818964 delta = 1.77645e-02
47 iter 5 energy = -38.4210039537 delta = 4.15403e-03
48 iter 6 energy = -38.4210309242 delta = 1.17802e-03
49 iter 7 energy = -38.4210325834 delta = 2.78023e-04
50 iter 8 energy = -38.4210326590 delta = 6.34829e-05
51 iter 9 energy = -38.4210326633 delta = 1.34588e-05
52 iter 10 energy = -38.4210326648 delta = 5.94892e-06
53 iter 11 energy = -38.4210326652 delta = 3.49557e-06
54
55 <S^2>exact = 2.000000
56 <S^2> = 2.004930
57
58 total scf energy = -38.4210326652
59
60 Using symmetric orthogonalization.
61 n(SO): 4 0 1 2
62 Maximum orthogonalization residual = 1.94235
63 Minimum orthogonalization residual = 0.275215
64 alpha = [ 3 0 1 1 ]
65 beta = [ 2 0 0 1 ]
66
67 Molecular formula CH2
68
69 MPQC options:
70 matrixkit = <ReplSCMatrixKit>
71 filename = uscf_ch2ubp86sto3gc2v
72 restart_file = uscf_ch2ubp86sto3gc2v.ckpt
73 restart = no
74 checkpoint = no
75 savestate = no
76 do_energy = yes
77 do_gradient = yes
78 optimize = no
79 write_pdb = no
80 print_mole = yes
81 print_timings = yes
82
83 SCF::compute: energy accuracy = 1.0000000e-08
84
85 Initializing ShellExtent
86 nshell = 4
87 ncell = 26912
88 ave nsh/cell = 1.4074
89 max nsh/cell = 4
90 nuclear repulsion energy = 6.0605491858
91
92 Total integration points = 4049
93 Integrated electron density error = -0.000112699391
94 iter 1 energy = -38.6271219909 delta = 5.73855e-01
95 Total integration points = 4049
96 Integrated electron density error = -0.000112461731
97 iter 2 energy = -38.6289769708 delta = 1.12003e-02
98 Total integration points = 11317
99 Integrated electron density error = -0.000001647778
100 iter 3 energy = -38.6293317334 delta = 4.20511e-03
101 Total integration points = 11317
102 Integrated electron density error = -0.000001651270
103 iter 4 energy = -38.6293866012 delta = 1.44826e-03
104 Total integration points = 24639
105 Integrated electron density error = -0.000000905359
106 iter 5 energy = -38.6294058352 delta = 7.69886e-04
107 Total integration points = 24639
108 Integrated electron density error = -0.000000902100
109 iter 6 energy = -38.6294072737 delta = 2.45759e-04
110 Total integration points = 46071
111 Integrated electron density error = -0.000000056532
112 iter 7 energy = -38.6294077273 delta = 8.60698e-05
113 Total integration points = 46071
114 Integrated electron density error = -0.000000056563
115 iter 8 energy = -38.6294077441 delta = 2.96063e-05
116 Total integration points = 46071
117 Integrated electron density error = -0.000000056511
118 iter 9 energy = -38.6294077454 delta = 9.14086e-06
119 Total integration points = 46071
120 Integrated electron density error = -0.000000056498
121 iter 10 energy = -38.6294077455 delta = 2.65864e-06
122 Total integration points = 46071
123 Integrated electron density error = -0.000000056497
124 iter 11 energy = -38.6294077455 delta = 8.69484e-07
125 Total integration points = 46071
126 Integrated electron density error = -0.000000056496
127 iter 12 energy = -38.6294077455 delta = 2.85388e-07
128 Total integration points = 46071
129 Integrated electron density error = -0.000000056496
130 iter 13 energy = -38.6294077455 delta = 9.69368e-08
131 Total integration points = 46071
132 Integrated electron density error = -0.000000056496
133 iter 14 energy = -38.6294077455 delta = 3.30735e-08
134 Total integration points = 46071
135 Integrated electron density error = -0.000000056496
136 iter 15 energy = -38.6294077455 delta = 1.05947e-08
137
138 <S^2>exact = 2.000000
139 <S^2> = 2.001196
140
141 total scf energy = -38.6294077455
142
143 SCF::compute: gradient accuracy = 1.0000000e-06
144
145 Initializing ShellExtent
146 nshell = 4
147 ncell = 26912
148 ave nsh/cell = 1.4074
149 max nsh/cell = 4
150 Total integration points = 46071
151 Integrated electron density error = -0.000000056597
152 Total Gradient:
153 1 C -0.0000000000 -0.0000000000 -0.0414191745
154 2 H 0.0000000000 -0.0273817159 0.0207095872
155 3 H 0.0000000000 0.0273817159 0.0207095872
156
157 Value of the MolecularEnergy: -38.6294077455
158
159
160 Gradient of the MolecularEnergy:
161 1 0.0244454053
162 2 -0.0661398580
163
164 Unrestricted Kohn-Sham (UKS) Parameters:
165 Function Parameters:
166 value_accuracy = 3.863126e-09 (1.000000e-08) (computed)
167 gradient_accuracy = 3.863126e-07 (1.000000e-06) (computed)
168 hessian_accuracy = 0.000000e+00 (1.000000e-04)
169
170 Molecular Coordinates:
171 IntMolecularCoor Parameters:
172 update_bmat = no
173 scale_bonds = 1.0000000000
174 scale_bends = 1.0000000000
175 scale_tors = 1.0000000000
176 scale_outs = 1.0000000000
177 symmetry_tolerance = 1.000000e-05
178 simple_tolerance = 1.000000e-03
179 coordinate_tolerance = 1.000000e-07
180 have_fixed_values = 0
181 max_update_steps = 100
182 max_update_disp = 0.500000
183 have_fixed_values = 0
184
185 Molecular formula: CH2
186 molecule<Molecule>: (
187 symmetry = c2v
188 unit = "angstrom"
189 { n atoms geometry }={
190 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
191 2 H [ -0.0000000000 0.8570000000 0.5960000000]
192 3 H [ -0.0000000000 -0.8570000000 0.5960000000]
193 }
194 )
195 Atomic Masses:
196 12.00000 1.00783 1.00783
197
198 Bonds:
199 STRE s1 1.10402 1 2 C-H
200 STRE s2 1.10402 1 3 C-H
201 Bends:
202 BEND b1 101.83746 2 1 3 H-C-H
203
204 SymmMolecularCoor Parameters:
205 change_coordinates = no
206 transform_hessian = yes
207 max_kappa2 = 10.000000
208
209 GaussianBasisSet:
210 nbasis = 7
211 nshell = 4
212 nprim = 12
213 name = "STO-3G"
214 Natural Population Analysis:
215 n atom charge ne(S) ne(P)
216 1 C 0.045089 3.265217 2.689694
217 2 H -0.022544 1.022544
218 3 H -0.022544 1.022544
219
220 SCF Parameters:
221 maxiter = 100
222 density_reset_frequency = 10
223 level_shift = 0.250000
224
225 UnrestrictedSCF Parameters:
226 charge = 0.0000000000
227 nalpha = 5
228 nbeta = 3
229 alpha = [ 3 0 1 1 ]
230 beta = [ 2 0 0 1 ]
231
232 Functional:
233 Standard Density Functional: BP86
234 Sum of Functionals:
235 +1.0000000000000000
236 Object of type SlaterXFunctional
237 +1.0000000000000000
238 Object of type Becke88XFunctional
239 +1.0000000000000000
240 Object of type P86CFunctional
241 +1.0000000000000000
242 Object of type PZ81LCFunctional
243 Integrator:
244 RadialAngularIntegrator:
245 Pruned fine grid employed
246 CPU Wall
247mpqc: 8.06 9.92
248 NAO: 0.01 0.01
249 calc: 7.82 9.66
250 compute gradient: 1.62 1.86
251 nuc rep: 0.00 0.00
252 one electron gradient: 0.00 0.01
253 overlap gradient: 0.01 0.00
254 two electron gradient: 1.61 1.85
255 grad: 1.61 1.85
256 integrate: 1.43 1.67
257 two-body: 0.02 0.03
258 vector: 6.20 7.80
259 density: 0.00 0.01
260 evals: 0.01 0.01
261 extrap: 0.01 0.03
262 fock: 6.02 7.58
263 integrate: 5.86 7.42
264 start thread: 0.00 0.00
265 stop thread: 0.00 0.00
266 input: 0.23 0.25
267 vector: 0.08 0.10
268 density: 0.00 0.01
269 evals: 0.01 0.01
270 extrap: 0.00 0.02
271 fock: 0.07 0.06
272 start thread: 0.00 0.00
273 stop thread: 0.00 0.00
274
275 End Time: Sun Apr 7 06:16:33 2002
276
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