source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/hsosscf_ch2hsoskmlyp6311gssc2v.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: 10.1 KB
RevLine 
[0b990d]1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.1-beta
4
5 Machine: x86_64-unknown-linux-gnu
6 User: mlleinin@pulsar
7 Start Time: Tue Feb 21 01:12:22 2006
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 1).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 1
13
14 Using IntegralV3 by default for molecular integrals evaluation
15
16 Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/atominfo.kv.
17
18 IntCoorGen: generated 3 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 3 coordinates
22 found 2 variable coordinates
23 found 0 constant coordinates
24 Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/6-311gSS.kv.
25 Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.
26
27 HSOSSCF::init: total charge = 0
28
29 Starting from core Hamiltonian guess
30
31 Using symmetric orthogonalization.
32 n(basis): 4 0 1 2
33 Maximum orthogonalization residual = 1.94235
34 Minimum orthogonalization residual = 0.275215
35 docc = [ 2 0 0 1 ]
36 socc = [ 1 0 1 0 ]
37
38 HSOSSCF::init: total charge = 0
39
40 Projecting guess wavefunction into the present basis set
41
42 SCF::compute: energy accuracy = 1.0000000e-06
43
44 nuclear repulsion energy = 6.0605491858
45
46 Beginning iterations. Basis is STO-3G.
47 565 integrals
48 iter 1 energy = -38.1820699187 delta = 5.64824e-01
49 565 integrals
50 iter 2 energy = -38.4083575544 delta = 1.45984e-01
51 565 integrals
52 iter 3 energy = -38.4168336215 delta = 3.56591e-02
53 565 integrals
54 iter 4 energy = -38.4175716540 delta = 1.01929e-02
55 565 integrals
56 iter 5 energy = -38.4176486511 delta = 4.37691e-03
57 565 integrals
58 iter 6 energy = -38.4176552372 delta = 6.66000e-04
59 565 integrals
60 iter 7 energy = -38.4176560606 delta = 2.30956e-04
61 565 integrals
62 iter 8 energy = -38.4176560751 delta = 4.38489e-05
63 565 integrals
64 iter 9 energy = -38.4176560764 delta = 1.13693e-05
65 565 integrals
66 iter 10 energy = -38.4176560765 delta = 3.21030e-06
67
68 HOMO is 1 B1 = 0.003112
69 LUMO is 2 B2 = 0.704260
70
71 total scf energy = -38.4176560765
72
73 Projecting the guess density.
74
75 The number of electrons in the guess density = 8
76 Using symmetric orthogonalization.
77 n(basis): 14 2 5 9
78 Maximum orthogonalization residual = 4.53967
79 Minimum orthogonalization residual = 0.0225907
80 The number of electrons in the projected density = 7.9958
81
82 docc = [ 2 0 0 1 ]
83 socc = [ 1 0 1 0 ]
84
85 Molecular formula CH2
86
87 MPQC options:
88 matrixkit = <ReplSCMatrixKit>
89 filename = ./hsosscf_ch2hsoskmlyp6311gssc2v
90 restart_file = ./hsosscf_ch2hsoskmlyp6311gssc2v.ckpt
91 restart = no
92 checkpoint = no
93 savestate = no
94 do_energy = yes
95 do_gradient = yes
96 optimize = no
97 write_pdb = no
98 print_mole = yes
99 print_timings = yes
100
101 SCF::compute: energy accuracy = 1.0000000e-08
102
103 nuclear repulsion energy = 6.0605491858
104
105 Beginning iterations. Basis is 6-311G**.
106 76050 integrals
107 Total integration points = 4009
108 Integrated electron density error = -0.000036058446
109 iter 1 energy = -38.9820519986 delta = 7.18094e-02
110 76171 integrals
111 Total integration points = 11317
112 Integrated electron density error = -0.000001028864
113 iter 2 energy = -39.0570410421 delta = 1.80270e-02
114 76162 integrals
115 Total integration points = 11317
116 Integrated electron density error = -0.000001029700
117 iter 3 energy = -39.0613931308 delta = 3.73008e-03
118 76172 integrals
119 Total integration points = 24503
120 Integrated electron density error = -0.000001134462
121 iter 4 energy = -39.0618701538 delta = 1.25038e-03
122 76162 integrals
123 Total integration points = 24503
124 Integrated electron density error = -0.000001150508
125 iter 5 energy = -39.0619524698 delta = 5.50894e-04
126 76142 integrals
127 Total integration points = 24503
128 Integrated electron density error = -0.000001154485
129 iter 6 energy = -39.0619574141 delta = 1.51898e-04
130 76172 integrals
131 Total integration points = 46071
132 Integrated electron density error = -0.000000000289
133 iter 7 energy = -39.0619582942 delta = 4.21777e-05
134 76111 integrals
135 Total integration points = 46071
136 Integrated electron density error = -0.000000000299
137 iter 8 energy = -39.0619583104 delta = 1.12195e-05
138 76172 integrals
139 Total integration points = 46071
140 Integrated electron density error = -0.000000000279
141 iter 9 energy = -39.0619583113 delta = 2.91216e-06
142 76121 integrals
143 Total integration points = 46071
144 Integrated electron density error = -0.000000000280
145 iter 10 energy = -39.0619583113 delta = 9.13857e-07
146 76172 integrals
147 Total integration points = 46071
148 Integrated electron density error = -0.000000000282
149 iter 11 energy = -39.0619583113 delta = 2.81621e-07
150 76157 integrals
151 Total integration points = 46071
152 Integrated electron density error = -0.000000000282
153 iter 12 energy = -39.0619583113 delta = 8.29360e-08
154 76172 integrals
155 Total integration points = 46071
156 Integrated electron density error = -0.000000000282
157 iter 13 energy = -39.0619583113 delta = 1.87160e-08
158
159 HOMO is 1 B1 = -0.161231
160 LUMO is 4 A1 = 0.097994
161
162 total scf energy = -39.0619583113
163
164 SCF::compute: gradient accuracy = 1.0000000e-06
165
166 Total integration points = 46071
167 Integrated electron density error = -0.000000000029
168 Total Gradient:
169 1 C 0.0000000000 0.0000000000 -0.0665300028
170 2 H -0.0000000000 -0.0114419380 0.0332650014
171 3 H 0.0000000000 0.0114419380 0.0332650014
172
173 Value of the MolecularEnergy: -39.0619583113
174
175
176 Gradient of the MolecularEnergy:
177 1 0.0490428462
178 2 -0.0513543505
179
180 Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
181 Function Parameters:
182 value_accuracy = 5.520011e-09 (1.000000e-08) (computed)
183 gradient_accuracy = 5.520011e-07 (1.000000e-06) (computed)
184 hessian_accuracy = 0.000000e+00 (1.000000e-04)
185
186 Molecular Coordinates:
187 IntMolecularCoor Parameters:
188 update_bmat = no
189 scale_bonds = 1.0000000000
190 scale_bends = 1.0000000000
191 scale_tors = 1.0000000000
192 scale_outs = 1.0000000000
193 symmetry_tolerance = 1.000000e-05
194 simple_tolerance = 1.000000e-03
195 coordinate_tolerance = 1.000000e-07
196 have_fixed_values = 0
197 max_update_steps = 100
198 max_update_disp = 0.500000
199 have_fixed_values = 0
200
201 Molecular formula: CH2
202 molecule<Molecule>: (
203 symmetry = c2v
204 unit = "angstrom"
205 { n atoms geometry }={
206 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
207 2 H [ -0.0000000000 0.8570000000 0.5960000000]
208 3 H [ -0.0000000000 -0.8570000000 0.5960000000]
209 }
210 )
211 Atomic Masses:
212 12.00000 1.00783 1.00783
213
214 Bonds:
215 STRE s1 1.10402 1 2 C-H
216 STRE s2 1.10402 1 3 C-H
217 Bends:
218 BEND b1 101.83746 2 1 3 H-C-H
219
220 SymmMolecularCoor Parameters:
221 change_coordinates = no
222 transform_hessian = yes
223 max_kappa2 = 10.000000
224
225 Electronic basis:
226 GaussianBasisSet:
227 nbasis = 30
228 nshell = 13
229 nprim = 24
230 name = "6-311G**"
231 Natural Population Analysis:
232 n atom charge ne(S) ne(P) ne(D)
233 1 C -0.189939 3.316964 2.868030 0.004946
234 2 H 0.094970 0.903904 0.001127
235 3 H 0.094970 0.903904 0.001127
236
237 SCF Parameters:
238 maxiter = 100
239 density_reset_frequency = 10
240 level_shift = 0.250000
241
242 HSOSSCF Parameters:
243 charge = 0.0000000000
244 ndocc = 3
245 nsocc = 2
246 docc = [ 2 0 0 1 ]
247 socc = [ 1 0 1 0 ]
248
249 Functional:
250 Standard Density Functional: KMLYP
251 Sum of Functionals:
252 +0.5570000000000001 Hartree-Fock Exchange
253 +0.4430000000000000
254 Object of type SlaterXFunctional
255 +0.5520000000000000
256 Object of type VWN1LCFunctional
257 +0.4480000000000000
258 Object of type LYPCFunctional
259 Integrator:
260 RadialAngularIntegrator:
261 Pruned fine grid employed
262 CPU Wall
263mpqc: 16.04 16.96
264 NAO: 0.01 0.01
265 calc: 15.94 16.87
266 compute gradient: 6.45 7.36
267 nuc rep: 0.00 0.00
268 one electron gradient: 0.01 0.01
269 overlap gradient: 0.00 0.00
270 two electron gradient: 6.44 7.35
271 grad: 6.44 7.35
272 integrate: 6.30 7.21
273 two-body: 0.08 0.08
274 vector: 9.49 9.51
275 density: 0.00 0.00
276 evals: 0.01 0.01
277 extrap: 0.01 0.01
278 fock: 9.40 9.41
279 integrate: 9.18 9.19
280 start thread: 0.10 0.11
281 stop thread: 0.00 0.00
282 input: 0.08 0.08
283 vector: 0.02 0.02
284 density: 0.01 0.00
285 evals: 0.00 0.00
286 extrap: 0.00 0.00
287 fock: 0.01 0.01
288 start thread: 0.00 0.00
289 stop thread: 0.00 0.00
290
291 End Time: Tue Feb 21 01:12:38 2006
292
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