source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/uscf_ch2uhfssto3gc2v.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: 9.4 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: Sun Apr 7 06:20:37 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_ch2uhfssto3gc2v
72 restart_file = uscf_ch2uhfssto3gc2v.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 = -37.7555167404 delta = 5.73855e-01
95 Total integration points = 4049
96 Integrated electron density error = -0.000112966725
97 iter 2 energy = -37.7571794543 delta = 1.22316e-02
98 Total integration points = 11317
99 Integrated electron density error = -0.000001652350
100 iter 3 energy = -37.7573054633 delta = 4.09456e-03
101 Total integration points = 24639
102 Integrated electron density error = -0.000000890003
103 iter 4 energy = -37.7573201954 delta = 8.72388e-04
104 Total integration points = 24639
105 Integrated electron density error = -0.000000886401
106 iter 5 energy = -37.7573227483 delta = 3.04313e-04
107 Total integration points = 24639
108 Integrated electron density error = -0.000000886358
109 iter 6 energy = -37.7573230295 delta = 1.09384e-04
110 Total integration points = 46071
111 Integrated electron density error = -0.000000056420
112 iter 7 energy = -37.7573234590 delta = 3.51731e-05
113 Total integration points = 46071
114 Integrated electron density error = -0.000000056330
115 iter 8 energy = -37.7573234607 delta = 9.44846e-06
116 Total integration points = 46071
117 Integrated electron density error = -0.000000056318
118 iter 9 energy = -37.7573234608 delta = 2.76094e-06
119 Total integration points = 46071
120 Integrated electron density error = -0.000000056316
121 iter 10 energy = -37.7573234609 delta = 9.40685e-07
122 Total integration points = 46071
123 Integrated electron density error = -0.000000056315
124 iter 11 energy = -37.7573239340 delta = 3.22793e-07
125 Total integration points = 46071
126 Integrated electron density error = -0.000000056315
127 iter 12 energy = -37.7573239317 delta = 1.07406e-07
128 Total integration points = 46071
129 Integrated electron density error = -0.000000056315
130 iter 13 energy = -37.7573239317 delta = 3.50750e-08
131 Total integration points = 46071
132 Integrated electron density error = -0.000000056316
133 iter 14 energy = -37.7573239317 delta = 6.19688e-07
134 Total integration points = 46071
135 Integrated electron density error = -0.000000056315
136 iter 15 energy = -37.7573239317 delta = 1.50494e-07
137 Total integration points = 46071
138 Integrated electron density error = -0.000000056315
139 iter 16 energy = -37.7573239317 delta = 4.93496e-08
140 Total integration points = 46071
141 Integrated electron density error = -0.000000056315
142 iter 17 energy = -37.7573239317 delta = 1.62556e-08
143
144 <S^2>exact = 2.000000
145 <S^2> = 2.002356
146
147 total scf energy = -37.7573239317
148
149 SCF::compute: gradient accuracy = 1.0000000e-06
150
151 Initializing ShellExtent
152 nshell = 4
153 ncell = 26912
154 ave nsh/cell = 1.4074
155 max nsh/cell = 4
156 Total integration points = 46071
157 Integrated electron density error = -0.000000056435
158 Total Gradient:
159 1 C -0.0000000000 -0.0000000000 -0.0366290378
160 2 H 0.0000000000 -0.0299403224 0.0183145189
161 3 H 0.0000000000 0.0299403224 0.0183145189
162
163 Value of the MolecularEnergy: -37.7573239317
164
165
166 Gradient of the MolecularEnergy:
167 1 0.0198980443
168 2 -0.0681472752
169
170 Unrestricted Kohn-Sham (UKS) Parameters:
171 Function Parameters:
172 value_accuracy = 4.544403e-09 (1.000000e-08) (computed)
173 gradient_accuracy = 4.544403e-07 (1.000000e-06) (computed)
174 hessian_accuracy = 0.000000e+00 (1.000000e-04)
175
176 Molecular Coordinates:
177 IntMolecularCoor Parameters:
178 update_bmat = no
179 scale_bonds = 1.0000000000
180 scale_bends = 1.0000000000
181 scale_tors = 1.0000000000
182 scale_outs = 1.0000000000
183 symmetry_tolerance = 1.000000e-05
184 simple_tolerance = 1.000000e-03
185 coordinate_tolerance = 1.000000e-07
186 have_fixed_values = 0
187 max_update_steps = 100
188 max_update_disp = 0.500000
189 have_fixed_values = 0
190
191 Molecular formula: CH2
192 molecule<Molecule>: (
193 symmetry = c2v
194 unit = "angstrom"
195 { n atoms geometry }={
196 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
197 2 H [ -0.0000000000 0.8570000000 0.5960000000]
198 3 H [ -0.0000000000 -0.8570000000 0.5960000000]
199 }
200 )
201 Atomic Masses:
202 12.00000 1.00783 1.00783
203
204 Bonds:
205 STRE s1 1.10402 1 2 C-H
206 STRE s2 1.10402 1 3 C-H
207 Bends:
208 BEND b1 101.83746 2 1 3 H-C-H
209
210 SymmMolecularCoor Parameters:
211 change_coordinates = no
212 transform_hessian = yes
213 max_kappa2 = 10.000000
214
215 GaussianBasisSet:
216 nbasis = 7
217 nshell = 4
218 nprim = 12
219 name = "STO-3G"
220 Natural Population Analysis:
221 n atom charge ne(S) ne(P)
222 1 C 0.037717 3.238355 2.723928
223 2 H -0.018859 1.018859
224 3 H -0.018859 1.018859
225
226 SCF Parameters:
227 maxiter = 100
228 density_reset_frequency = 10
229 level_shift = 0.250000
230
231 UnrestrictedSCF Parameters:
232 charge = 0.0000000000
233 nalpha = 5
234 nbeta = 3
235 alpha = [ 3 0 1 1 ]
236 beta = [ 2 0 0 1 ]
237
238 Functional:
239 Standard Density Functional: HFS
240 Sum of Functionals:
241 +1.0000000000000000
242 Object of type SlaterXFunctional
243 Integrator:
244 RadialAngularIntegrator:
245 Pruned fine grid employed
246 CPU Wall
247mpqc: 4.01 4.47
248 NAO: 0.00 0.01
249 calc: 3.77 4.22
250 compute gradient: 0.75 0.89
251 nuc rep: 0.00 0.00
252 one electron gradient: 0.01 0.01
253 overlap gradient: 0.00 0.00
254 two electron gradient: 0.74 0.89
255 grad: 0.74 0.88
256 integrate: 0.56 0.70
257 two-body: 0.02 0.03
258 vector: 3.02 3.32
259 density: 0.02 0.01
260 evals: 0.01 0.02
261 extrap: 0.02 0.03
262 fock: 2.80 3.09
263 integrate: 2.59 2.92
264 start thread: 0.01 0.00
265 stop thread: 0.00 0.00
266 input: 0.23 0.25
267 vector: 0.09 0.10
268 density: 0.00 0.01
269 evals: 0.03 0.01
270 extrap: 0.00 0.02
271 fock: 0.04 0.06
272 start thread: 0.00 0.00
273 stop thread: 0.00 0.00
274
275 End Time: Sun Apr 7 06:20:42 2002
276
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