source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/hsosscf_ch2hsospw91sto3gc2v.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: 8.8 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: Sat Apr 6 13:46:10 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 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 Using symmetric orthogonalization.
38 n(SO): 4 0 1 2
39 Maximum orthogonalization residual = 1.94235
40 Minimum orthogonalization residual = 0.275215
41 Using guess wavefunction as starting vector
42
43 SCF::compute: energy accuracy = 1.0000000e-06
44
45 nuclear repulsion energy = 6.0605491858
46
47 iter 1 energy = -38.1820699187 delta = 5.64824e-01
48 iter 2 energy = -38.4083575544 delta = 1.45984e-01
49 iter 3 energy = -38.4168336215 delta = 3.56591e-02
50 iter 4 energy = -38.4175716540 delta = 1.01929e-02
51 iter 5 energy = -38.4176486511 delta = 4.37691e-03
52 iter 6 energy = -38.4176552372 delta = 6.66000e-04
53 iter 7 energy = -38.4176560606 delta = 2.30956e-04
54 iter 8 energy = -38.4176560751 delta = 4.38489e-05
55 iter 9 energy = -38.4176560764 delta = 1.13693e-05
56 iter 10 energy = -38.4176560765 delta = 3.21030e-06
57
58 HOMO is 1 B1 = 0.003112
59 LUMO is 2 B2 = 0.704260
60
61 total scf energy = -38.4176560765
62
63 docc = [ 2 0 0 1 ]
64 socc = [ 1 0 1 0 ]
65
66 Molecular formula CH2
67
68 MPQC options:
69 matrixkit = <ReplSCMatrixKit>
70 filename = hsosscf_ch2hsospw91sto3gc2v
71 restart_file = hsosscf_ch2hsospw91sto3gc2v.ckpt
72 restart = no
73 checkpoint = no
74 savestate = no
75 do_energy = yes
76 do_gradient = yes
77 optimize = no
78 write_pdb = no
79 print_mole = yes
80 print_timings = yes
81
82 SCF::compute: energy accuracy = 1.0000000e-08
83
84 Initializing ShellExtent
85 nshell = 4
86 ncell = 26912
87 ave nsh/cell = 1.4074
88 max nsh/cell = 4
89 nuclear repulsion energy = 6.0605491858
90
91 Total integration points = 4049
92 Integrated electron density error = -0.000113103054
93 iter 1 energy = -38.6052707893 delta = 5.75406e-01
94 Total integration points = 11317
95 Integrated electron density error = -0.000001651967
96 iter 2 energy = -38.6065262725 delta = 1.25914e-02
97 Total integration points = 11317
98 Integrated electron density error = -0.000001653595
99 iter 3 energy = -38.6065821627 delta = 4.36788e-03
100 Total integration points = 46071
101 Integrated electron density error = -0.000000056537
102 iter 4 energy = -38.6065939590 delta = 7.24385e-04
103 Total integration points = 46071
104 Integrated electron density error = -0.000000056536
105 iter 5 energy = -38.6065942343 delta = 1.66470e-04
106 Total integration points = 46071
107 Integrated electron density error = -0.000000056513
108 iter 6 energy = -38.6065942488 delta = 3.90820e-05
109 Total integration points = 46071
110 Integrated electron density error = -0.000000056513
111 iter 7 energy = -38.6065942497 delta = 1.01984e-05
112 Total integration points = 46071
113 Integrated electron density error = -0.000000056508
114 iter 8 energy = -38.6065942498 delta = 2.59643e-06
115 Total integration points = 46071
116 Integrated electron density error = -0.000000056508
117 iter 9 energy = -38.6065942498 delta = 6.74711e-07
118 Total integration points = 46071
119 Integrated electron density error = -0.000000056509
120 iter 10 energy = -38.6065942498 delta = 1.73841e-07
121 Total integration points = 46071
122 Integrated electron density error = -0.000000056509
123 iter 11 energy = -38.6065942498 delta = 4.57141e-08
124 Total integration points = 46071
125 Integrated electron density error = -0.000000056509
126 iter 12 energy = -38.6065942498 delta = 1.19277e-08
127
128 HOMO is 1 B1 = -0.026677
129 LUMO is 2 B2 = 0.397002
130
131 total scf energy = -38.6065942498
132
133 SCF::compute: gradient accuracy = 1.0000000e-06
134
135 Initializing ShellExtent
136 nshell = 4
137 ncell = 26912
138 ave nsh/cell = 1.4074
139 max nsh/cell = 4
140 Total integration points = 46071
141 Integrated electron density error = -0.000000056571
142 Total Gradient:
143 1 C 0.0000000000 0.0000000003 -0.0422398389
144 2 H -0.0000000000 -0.0265884557 0.0211199198
145 3 H -0.0000000000 0.0265884555 0.0211199192
146
147 Value of the MolecularEnergy: -38.6065942498
148
149
150 Gradient of the MolecularEnergy:
151 1 0.0253311140
152 2 -0.0651973359
153
154 Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
155 Function Parameters:
156 value_accuracy = 3.160730e-09 (1.000000e-08) (computed)
157 gradient_accuracy = 3.160730e-07 (1.000000e-06) (computed)
158 hessian_accuracy = 0.000000e+00 (1.000000e-04)
159
160 Molecular Coordinates:
161 IntMolecularCoor Parameters:
162 update_bmat = no
163 scale_bonds = 1.0000000000
164 scale_bends = 1.0000000000
165 scale_tors = 1.0000000000
166 scale_outs = 1.0000000000
167 symmetry_tolerance = 1.000000e-05
168 simple_tolerance = 1.000000e-03
169 coordinate_tolerance = 1.000000e-07
170 have_fixed_values = 0
171 max_update_steps = 100
172 max_update_disp = 0.500000
173 have_fixed_values = 0
174
175 Molecular formula: CH2
176 molecule<Molecule>: (
177 symmetry = c2v
178 unit = "angstrom"
179 { n atoms geometry }={
180 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
181 2 H [ -0.0000000000 0.8570000000 0.5960000000]
182 3 H [ -0.0000000000 -0.8570000000 0.5960000000]
183 }
184 )
185 Atomic Masses:
186 12.00000 1.00783 1.00783
187
188 Bonds:
189 STRE s1 1.10402 1 2 C-H
190 STRE s2 1.10402 1 3 C-H
191 Bends:
192 BEND b1 101.83746 2 1 3 H-C-H
193
194 SymmMolecularCoor Parameters:
195 change_coordinates = no
196 transform_hessian = yes
197 max_kappa2 = 10.000000
198
199 GaussianBasisSet:
200 nbasis = 7
201 nshell = 4
202 nprim = 12
203 name = "STO-3G"
204 Natural Population Analysis:
205 n atom charge ne(S) ne(P)
206 1 C 0.040780 3.271444 2.687776
207 2 H -0.020390 1.020390
208 3 H -0.020390 1.020390
209
210 SCF Parameters:
211 maxiter = 100
212 density_reset_frequency = 10
213 level_shift = 0.250000
214
215 HSOSSCF Parameters:
216 charge = 0.0000000000
217 ndocc = 3
218 nsocc = 2
219 docc = [ 2 0 0 1 ]
220 socc = [ 1 0 1 0 ]
221
222 Functional:
223 Standard Density Functional: PW91
224 Sum of Functionals:
225 +1.0000000000000000
226 Object of type PW91XFunctional
227 +1.0000000000000000
228 Object of type PW91CFunctional
229 Integrator:
230 RadialAngularIntegrator:
231 Pruned fine grid employed
232 CPU Wall
233mpqc: 16.40 19.23
234 NAO: 0.01 0.01
235 calc: 16.16 18.99
236 compute gradient: 2.42 2.85
237 nuc rep: 0.00 0.00
238 one electron gradient: 0.01 0.01
239 overlap gradient: 0.00 0.00
240 two electron gradient: 2.41 2.84
241 grad: 2.41 2.84
242 integrate: 2.24 2.66
243 two-body: 0.02 0.03
244 vector: 13.74 16.13
245 density: 0.00 0.01
246 evals: 0.02 0.01
247 extrap: 0.01 0.02
248 fock: 13.55 15.93
249 integrate: 13.42 15.80
250 start thread: 0.00 0.00
251 stop thread: 0.00 0.00
252 input: 0.23 0.23
253 vector: 0.08 0.09
254 density: 0.01 0.00
255 evals: 0.00 0.01
256 extrap: 0.02 0.01
257 fock: 0.04 0.05
258 start thread: 0.00 0.00
259 stop thread: 0.00 0.00
260
261 End Time: Sat Apr 6 13:46:30 2002
262
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