source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/uscf_ch2ub3lypsto3gc2v.out

Candidate_v1.6.1
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: 9.2 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 06:11:24 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_ch2ub3lypsto3gc2v
72 restart_file = uscf_ch2ub3lypsto3gc2v.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 = -38.6331726040 delta = 5.73855e-01
95 Total integration points = 11317
96 Integrated electron density error = -0.000001630483
97 iter 2 energy = -38.6350126582 delta = 9.56989e-03
98 Total integration points = 11317
99 Integrated electron density error = -0.000001655997
100 iter 3 energy = -38.6353470780 delta = 3.48790e-03
101 Total integration points = 11317
102 Integrated electron density error = -0.000001657012
103 iter 4 energy = -38.6354372531 delta = 1.69362e-03
104 Total integration points = 11317
105 Integrated electron density error = -0.000001657835
106 iter 5 energy = -38.6354645150 delta = 1.12121e-03
107 Total integration points = 24639
108 Integrated electron density error = -0.000000904302
109 iter 6 energy = -38.6354685951 delta = 3.17962e-04
110 Total integration points = 46071
111 Integrated electron density error = -0.000000056638
112 iter 7 energy = -38.6354689159 delta = 9.27380e-05
113 Total integration points = 46071
114 Integrated electron density error = -0.000000056611
115 iter 8 energy = -38.6354689255 delta = 2.56855e-05
116 Total integration points = 46071
117 Integrated electron density error = -0.000000056563
118 iter 9 energy = -38.6354689262 delta = 6.73530e-06
119 Total integration points = 46071
120 Integrated electron density error = -0.000000056555
121 iter 10 energy = -38.6354689263 delta = 1.67695e-06
122 Total integration points = 46071
123 Integrated electron density error = -0.000000056553
124 iter 11 energy = -38.6354689263 delta = 4.99758e-07
125 Total integration points = 46071
126 Integrated electron density error = -0.000000056552
127 iter 12 energy = -38.6354689263 delta = 1.81519e-07
128 Total integration points = 46071
129 Integrated electron density error = -0.000000056553
130 iter 13 energy = -38.6354689263 delta = 6.32092e-08
131 Total integration points = 46071
132 Integrated electron density error = -0.000000056553
133 iter 14 energy = -38.6354689263 delta = 1.76162e-08
134
135 <S^2>exact = 2.000000
136 <S^2> = 2.001235
137
138 total scf energy = -38.6354689263
139
140 SCF::compute: gradient accuracy = 1.0000000e-06
141
142 Initializing ShellExtent
143 nshell = 4
144 ncell = 26912
145 ave nsh/cell = 1.4074
146 max nsh/cell = 4
147 Total integration points = 46071
148 Integrated electron density error = -0.000000056654
149 Total Gradient:
150 1 C -0.0000000000 -0.0000000000 -0.0488799171
151 2 H 0.0000000000 -0.0245335275 0.0244399586
152 3 H 0.0000000000 0.0245335276 0.0244399586
153
154 Value of the MolecularEnergy: -38.6354689263
155
156
157 Gradient of the MolecularEnergy:
158 1 0.0311864237
159 2 -0.0649307930
160
161 Unrestricted Kohn-Sham (UKS) Parameters:
162 Function Parameters:
163 value_accuracy = 4.418506e-09 (1.000000e-08) (computed)
164 gradient_accuracy = 4.418506e-07 (1.000000e-06) (computed)
165 hessian_accuracy = 0.000000e+00 (1.000000e-04)
166
167 Molecular Coordinates:
168 IntMolecularCoor Parameters:
169 update_bmat = no
170 scale_bonds = 1.0000000000
171 scale_bends = 1.0000000000
172 scale_tors = 1.0000000000
173 scale_outs = 1.0000000000
174 symmetry_tolerance = 1.000000e-05
175 simple_tolerance = 1.000000e-03
176 coordinate_tolerance = 1.000000e-07
177 have_fixed_values = 0
178 max_update_steps = 100
179 max_update_disp = 0.500000
180 have_fixed_values = 0
181
182 Molecular formula: CH2
183 molecule<Molecule>: (
184 symmetry = c2v
185 unit = "angstrom"
186 { n atoms geometry }={
187 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
188 2 H [ -0.0000000000 0.8570000000 0.5960000000]
189 3 H [ -0.0000000000 -0.8570000000 0.5960000000]
190 }
191 )
192 Atomic Masses:
193 12.00000 1.00783 1.00783
194
195 Bonds:
196 STRE s1 1.10402 1 2 C-H
197 STRE s2 1.10402 1 3 C-H
198 Bends:
199 BEND b1 101.83746 2 1 3 H-C-H
200
201 SymmMolecularCoor Parameters:
202 change_coordinates = no
203 transform_hessian = yes
204 max_kappa2 = 10.000000
205
206 GaussianBasisSet:
207 nbasis = 7
208 nshell = 4
209 nprim = 12
210 name = "STO-3G"
211 Natural Population Analysis:
212 n atom charge ne(S) ne(P)
213 1 C 0.048586 3.266140 2.685274
214 2 H -0.024293 1.024293
215 3 H -0.024293 1.024293
216
217 SCF Parameters:
218 maxiter = 100
219 density_reset_frequency = 10
220 level_shift = 0.250000
221
222 UnrestrictedSCF Parameters:
223 charge = 0.0000000000
224 nalpha = 5
225 nbeta = 3
226 alpha = [ 3 0 1 1 ]
227 beta = [ 2 0 0 1 ]
228
229 Functional:
230 Standard Density Functional: B3LYP
231 Sum of Functionals:
232 +0.8000000000000000
233 Object of type SlaterXFunctional
234 +0.7200000000000000
235 Object of type Becke88XFunctional
236 +0.1900000000000000
237 Object of type VWN1LCFunctional
238 +0.8100000000000001
239 Object of type LYPCFunctional
240 Integrator:
241 RadialAngularIntegrator:
242 Pruned fine grid employed
243 CPU Wall
244mpqc: 7.59 9.50
245 NAO: 0.01 0.01
246 calc: 7.35 9.24
247 compute gradient: 1.59 1.97
248 nuc rep: 0.00 0.00
249 one electron gradient: 0.00 0.01
250 overlap gradient: 0.01 0.00
251 two electron gradient: 1.58 1.96
252 grad: 1.58 1.96
253 integrate: 1.40 1.78
254 two-body: 0.02 0.03
255 vector: 5.75 7.26
256 density: 0.00 0.01
257 evals: 0.01 0.01
258 extrap: 0.02 0.03
259 fock: 5.56 7.05
260 integrate: 5.41 6.91
261 start thread: 0.00 0.00
262 stop thread: 0.00 0.00
263 input: 0.23 0.25
264 vector: 0.09 0.11
265 density: 0.01 0.01
266 evals: 0.03 0.01
267 extrap: 0.00 0.02
268 fock: 0.05 0.06
269 start thread: 0.00 0.00
270 stop thread: 0.00 0.00
271
272 End Time: Sun Apr 7 06:11:34 2002
273
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