source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/uscf_ch2upw91sto3gc2v.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: 9.2 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 06:23:13 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_ch2upw91sto3gc2v
72 restart_file = uscf_ch2upw91sto3gc2v.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 = -38.6053737739 delta = 5.73855e-01
95 Total integration points = 4049
96 Integrated electron density error = -0.000112444657
97 iter 2 energy = -38.6072557365 delta = 1.18996e-02
98 Total integration points = 11317
99 Integrated electron density error = -0.000001647196
100 iter 3 energy = -38.6076710428 delta = 4.35234e-03
101 Total integration points = 11317
102 Integrated electron density error = -0.000001651063
103 iter 4 energy = -38.6077208961 delta = 1.36898e-03
104 Total integration points = 24639
105 Integrated electron density error = -0.000000905047
106 iter 5 energy = -38.6077411168 delta = 6.95272e-04
107 Total integration points = 24639
108 Integrated electron density error = -0.000000901871
109 iter 6 energy = -38.6077425693 delta = 2.33198e-04
110 Total integration points = 46071
111 Integrated electron density error = -0.000000056523
112 iter 7 energy = -38.6077431709 delta = 8.54311e-05
113 Total integration points = 46071
114 Integrated electron density error = -0.000000056542
115 iter 8 energy = -38.6077431840 delta = 2.62588e-05
116 Total integration points = 46071
117 Integrated electron density error = -0.000000056496
118 iter 9 energy = -38.6077431852 delta = 8.47409e-06
119 Total integration points = 46071
120 Integrated electron density error = -0.000000056486
121 iter 10 energy = -38.6077431853 delta = 2.56431e-06
122 Total integration points = 46071
123 Integrated electron density error = -0.000000056484
124 iter 11 energy = -38.6077431853 delta = 9.55595e-07
125 Total integration points = 46071
126 Integrated electron density error = -0.000000056484
127 iter 12 energy = -38.6077431853 delta = 3.09873e-07
128 Total integration points = 46071
129 Integrated electron density error = -0.000000056484
130 iter 13 energy = -38.6077431853 delta = 1.07528e-07
131 Total integration points = 46071
132 Integrated electron density error = -0.000000056484
133 iter 14 energy = -38.6077431853 delta = 3.34746e-08
134 Total integration points = 46071
135 Integrated electron density error = -0.000000056484
136 iter 15 energy = -38.6077431853 delta = 1.06695e-08
137
138 <S^2>exact = 2.000000
139 <S^2> = 2.001321
140
141 total scf energy = -38.6077431853
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 = -0.000000056585
152 Total Gradient:
153 1 C 0.0000000000 0.0000000003 -0.0428554618
154 2 H -0.0000000000 -0.0264537183 0.0214277312
155 3 H -0.0000000000 0.0264537181 0.0214277306
156
157 Value of the MolecularEnergy: -38.6077431853
158
159
160 Gradient of the MolecularEnergy:
161 1 0.0258572181
162 2 -0.0652667070
163
164 Unrestricted Kohn-Sham (UKS) Parameters:
165 Function Parameters:
166 value_accuracy = 3.810239e-09 (1.000000e-08) (computed)
167 gradient_accuracy = 3.810239e-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 0.041372 3.265242 2.693385
217 2 H -0.020686 1.020686
218 3 H -0.020686 1.020686
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: PW91
234 Sum of Functionals:
235 +1.0000000000000000
236 Object of type PW91XFunctional
237 +1.0000000000000000
238 Object of type PW91CFunctional
239 Integrator:
240 RadialAngularIntegrator:
241 Pruned fine grid employed
242 CPU Wall
243mpqc: 18.56 22.26
244 NAO: 0.01 0.01
245 calc: 18.29 22.00
246 compute gradient: 2.56 3.10
247 nuc rep: 0.00 0.00
248 one electron gradient: 0.01 0.01
249 overlap gradient: 0.00 0.00
250 two electron gradient: 2.55 3.09
251 grad: 2.55 3.09
252 integrate: 2.26 2.79
253 two-body: 0.02 0.03
254 vector: 15.73 18.89
255 density: 0.00 0.01
256 evals: 0.01 0.01
257 extrap: 0.02 0.03
258 fock: 15.54 18.68
259 integrate: 15.37 18.52
260 start thread: 0.00 0.00
261 stop thread: 0.00 0.00
262 input: 0.26 0.25
263 vector: 0.11 0.10
264 density: 0.00 0.01
265 evals: 0.01 0.01
266 extrap: 0.01 0.02
267 fock: 0.09 0.06
268 start thread: 0.00 0.00
269 stop thread: 0.00 0.00
270
271 End Time: Sun Apr 7 06:23:35 2002
272
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