source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/hsosscf_ch2hsosb3lyp6311gssc2v.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
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: Sat Apr 6 13:36:00 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/6-311gSS.kv.
22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
23
24 HSOSSCF::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 docc = [ 2 0 0 1 ]
33 socc = [ 1 0 1 0 ]
34
35 HSOSSCF::init: total charge = 0
36
37 Projecting guess wavefunction into the present basis set
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 = -38.4083575544 delta = 1.45984e-01
45 iter 3 energy = -38.4168336215 delta = 3.56591e-02
46 iter 4 energy = -38.4175716540 delta = 1.01929e-02
47 iter 5 energy = -38.4176486511 delta = 4.37691e-03
48 iter 6 energy = -38.4176552372 delta = 6.66000e-04
49 iter 7 energy = -38.4176560606 delta = 2.30956e-04
50 iter 8 energy = -38.4176560751 delta = 4.38489e-05
51 iter 9 energy = -38.4176560764 delta = 1.13693e-05
52 iter 10 energy = -38.4176560765 delta = 3.21030e-06
53
54 HOMO is 1 B1 = 0.003112
55 LUMO is 2 B2 = 0.704260
56
57 total scf energy = -38.4176560765
58
59 Projecting the guess density.
60
61 The number of electrons in the guess density = 8
62 Using symmetric orthogonalization.
63 n(SO): 14 2 5 9
64 Maximum orthogonalization residual = 4.53967
65 Minimum orthogonalization residual = 0.0225907
66 The number of electrons in the projected density = 7.9958
67
68 docc = [ 2 0 0 1 ]
69 socc = [ 1 0 1 0 ]
70
71 Molecular formula CH2
72
73 MPQC options:
74 matrixkit = <ReplSCMatrixKit>
75 filename = hsosscf_ch2hsosb3lyp6311gssc2v
76 restart_file = hsosscf_ch2hsosb3lyp6311gssc2v.ckpt
77 restart = no
78 checkpoint = no
79 savestate = no
80 do_energy = yes
81 do_gradient = yes
82 optimize = no
83 write_pdb = no
84 print_mole = yes
85 print_timings = yes
86
87 SCF::compute: energy accuracy = 1.0000000e-08
88
89 Initializing ShellExtent
90 nshell = 13
91 ncell = 54760
92 ave nsh/cell = 1.85464
93 max nsh/cell = 13
94 nuclear repulsion energy = 6.0605491858
95
96 Total integration points = 4049
97 Integrated electron density error = -0.000034618336
98 iter 1 energy = -39.0631587024 delta = 7.18094e-02
99 Total integration points = 11317
100 Integrated electron density error = -0.000001393676
101 iter 2 energy = -39.1415719680 delta = 1.97505e-02
102 Total integration points = 11317
103 Integrated electron density error = -0.000001308948
104 iter 3 energy = -39.1448321862 delta = 3.95425e-03
105 Total integration points = 24639
106 Integrated electron density error = -0.000000460742
107 iter 4 energy = -39.1453712002 delta = 1.39495e-03
108 Total integration points = 24639
109 Integrated electron density error = -0.000000471600
110 iter 5 energy = -39.1454133816 delta = 4.17299e-04
111 Total integration points = 46071
112 Integrated electron density error = 0.000000000922
113 iter 6 energy = -39.1454173109 delta = 1.28521e-04
114 Total integration points = 46071
115 Integrated electron density error = 0.000000000871
116 iter 7 energy = -39.1454175597 delta = 3.41803e-05
117 Total integration points = 46071
118 Integrated electron density error = 0.000000000931
119 iter 8 energy = -39.1454175879 delta = 1.24915e-05
120 Total integration points = 46071
121 Integrated electron density error = 0.000000000927
122 iter 9 energy = -39.1454175887 delta = 2.25229e-06
123 Total integration points = 46071
124 Integrated electron density error = 0.000000000930
125 iter 10 energy = -39.1454175888 delta = 5.87497e-07
126 Total integration points = 46071
127 Integrated electron density error = 0.000000000929
128 iter 11 energy = -39.1454175888 delta = 1.51640e-07
129 Total integration points = 46071
130 Integrated electron density error = 0.000000000929
131 iter 12 energy = -39.1454175888 delta = 3.99428e-08
132
133 HOMO is 1 B1 = -0.149349
134 LUMO is 4 A1 = 0.064749
135
136 total scf energy = -39.1454175888
137
138 SCF::compute: gradient accuracy = 1.0000000e-06
139
140 Initializing ShellExtent
141 nshell = 13
142 ncell = 54760
143 ave nsh/cell = 1.85464
144 max nsh/cell = 13
145 Total integration points = 46071
146 Integrated electron density error = 0.000000001216
147 Total Gradient:
148 1 C 0.0000000000 -0.0000000000 -0.0570361988
149 2 H -0.0000000000 -0.0160437063 0.0285180994
150 3 H 0.0000000000 0.0160437063 0.0285180994
151
152 Value of the MolecularEnergy: -39.1454175888
153
154
155 Gradient of the MolecularEnergy:
156 1 0.0401712059
157 2 -0.0545414808
158
159 Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
160 Function Parameters:
161 value_accuracy = 8.807088e-09 (1.000000e-08) (computed)
162 gradient_accuracy = 8.807088e-07 (1.000000e-06) (computed)
163 hessian_accuracy = 0.000000e+00 (1.000000e-04)
164
165 Molecular Coordinates:
166 IntMolecularCoor Parameters:
167 update_bmat = no
168 scale_bonds = 1.0000000000
169 scale_bends = 1.0000000000
170 scale_tors = 1.0000000000
171 scale_outs = 1.0000000000
172 symmetry_tolerance = 1.000000e-05
173 simple_tolerance = 1.000000e-03
174 coordinate_tolerance = 1.000000e-07
175 have_fixed_values = 0
176 max_update_steps = 100
177 max_update_disp = 0.500000
178 have_fixed_values = 0
179
180 Molecular formula: CH2
181 molecule<Molecule>: (
182 symmetry = c2v
183 unit = "angstrom"
184 { n atoms geometry }={
185 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
186 2 H [ -0.0000000000 0.8570000000 0.5960000000]
187 3 H [ -0.0000000000 -0.8570000000 0.5960000000]
188 }
189 )
190 Atomic Masses:
191 12.00000 1.00783 1.00783
192
193 Bonds:
194 STRE s1 1.10402 1 2 C-H
195 STRE s2 1.10402 1 3 C-H
196 Bends:
197 BEND b1 101.83746 2 1 3 H-C-H
198
199 SymmMolecularCoor Parameters:
200 change_coordinates = no
201 transform_hessian = yes
202 max_kappa2 = 10.000000
203
204 GaussianBasisSet:
205 nbasis = 30
206 nshell = 13
207 nprim = 24
208 name = "6-311G**"
209 Natural Population Analysis:
210 n atom charge ne(S) ne(P) ne(D)
211 1 C -0.180871 3.322938 2.853767 0.004166
212 2 H 0.090435 0.908530 0.001035
213 3 H 0.090435 0.908530 0.001035
214
215 SCF Parameters:
216 maxiter = 100
217 density_reset_frequency = 10
218 level_shift = 0.250000
219
220 HSOSSCF Parameters:
221 charge = 0.0000000000
222 ndocc = 3
223 nsocc = 2
224 docc = [ 2 0 0 1 ]
225 socc = [ 1 0 1 0 ]
226
227 Functional:
228 Standard Density Functional: B3LYP
229 Sum of Functionals:
230 +0.8000000000000000
231 Object of type SlaterXFunctional
232 +0.7200000000000000
233 Object of type Becke88XFunctional
234 +0.1900000000000000
235 Object of type VWN1LCFunctional
236 +0.8100000000000001
237 Object of type LYPCFunctional
238 Integrator:
239 RadialAngularIntegrator:
240 Pruned fine grid employed
241 CPU Wall
242mpqc: 32.60 44.70
243 NAO: 0.03 0.03
244 calc: 32.30 44.40
245 compute gradient: 11.96 14.64
246 nuc rep: 0.00 0.00
247 one electron gradient: 0.03 0.03
248 overlap gradient: 0.01 0.01
249 two electron gradient: 11.92 14.60
250 grad: 11.92 14.60
251 integrate: 11.45 14.12
252 two-body: 0.19 0.21
253 vector: 20.34 29.76
254 density: 0.02 0.01
255 evals: 0.04 0.02
256 extrap: 0.05 0.03
257 fock: 19.94 29.40
258 integrate: 19.43 28.83
259 start thread: 0.11 0.13
260 stop thread: 0.00 0.01
261 input: 0.27 0.27
262 vector: 0.09 0.09
263 density: 0.01 0.00
264 evals: 0.00 0.01
265 extrap: 0.01 0.01
266 fock: 0.06 0.05
267 start thread: 0.00 0.00
268 stop thread: 0.00 0.00
269
270 End Time: Sat Apr 6 13:36:44 2002
271
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