source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/orthog_ch2hfs6311ppgssc2vt1sym.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: 10.4 KB
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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 14:12:55 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/6-311PPgSS.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 = 1.93747
31 Minimum orthogonalization residual = 0.278081
32 alpha = [ 3 0 1 1 ]
33 beta = [ 2 0 0 1 ]
34
35 USCF::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 = 6.0343091106
42
43 iter 1 energy = -38.1792911553 delta = 5.65162e-01
44 iter 2 energy = -38.3995944200 delta = 1.25321e-01
45 iter 3 energy = -38.4175548951 delta = 4.29817e-02
46 iter 4 energy = -38.4203411897 delta = 1.79145e-02
47 iter 5 energy = -38.4205694338 delta = 4.21252e-03
48 iter 6 energy = -38.4205972150 delta = 1.20101e-03
49 iter 7 energy = -38.4205989104 delta = 2.82164e-04
50 iter 8 energy = -38.4205989882 delta = 6.47668e-05
51 iter 9 energy = -38.4205989925 delta = 1.36933e-05
52 iter 10 energy = -38.4205989941 delta = 5.99772e-06
53 iter 11 energy = -38.4205989946 delta = 3.65931e-06
54
55 <S^2>exact = 2.000000
56 <S^2> = 2.004953
57
58 total scf energy = -38.4205989946
59
60 Projecting the guess density.
61
62 The number of electrons in the guess density = 5
63 WARNING: 12 basis functions ignored in symmetric orthogonalization.
64 Using symmetric orthogonalization.
65 n(SO): 17 2 6 11
66 Maximum orthogonalization residual = 6.22505
67 Minimum orthogonalization residual = 0.324953
68 The number of electrons in the projected density = 4.97875
69
70 Projecting the guess density.
71
72 The number of electrons in the guess density = 3
73 The number of electrons in the projected density = 2.99095
74
75 alpha = [ 3 0 1 1 ]
76 beta = [ 2 0 0 1 ]
77
78 Molecular formula CH2
79
80 MPQC options:
81 matrixkit = <ReplSCMatrixKit>
82 filename = orthog_ch2hfs6311ppgssc2vt1sym
83 restart_file = orthog_ch2hfs6311ppgssc2vt1sym.ckpt
84 restart = no
85 checkpoint = no
86 savestate = no
87 do_energy = yes
88 do_gradient = yes
89 optimize = no
90 write_pdb = no
91 print_mole = yes
92 print_timings = yes
93
94 SCF::compute: energy accuracy = 1.0000000e-08
95
96 Initializing ShellExtent
97 nshell = 16
98 ncell = 241865
99 ave nsh/cell = 1.90005
100 max nsh/cell = 16
101 nuclear repulsion energy = 6.0343091106
102
103 Total integration points = 4049
104 Integrated electron density error = -0.000027930401
105 iter 1 energy = -38.1267066685 delta = 5.39543e-02
106 Total integration points = 11317
107 Integrated electron density error = -0.000000872016
108 iter 2 energy = -38.1886330053 delta = 8.39412e-03
109 Total integration points = 11317
110 Integrated electron density error = -0.000001735032
111 iter 3 energy = -38.1934203281 delta = 2.25920e-03
112 Total integration points = 24639
113 Integrated electron density error = 0.000002418743
114 iter 4 energy = -38.1941615547 delta = 9.49805e-04
115 Total integration points = 24639
116 Integrated electron density error = 0.000002788872
117 iter 5 energy = -38.1943046645 delta = 3.54553e-04
118 Total integration points = 24639
119 Integrated electron density error = 0.000002982762
120 iter 6 energy = -38.1943283745 delta = 1.50789e-04
121 Total integration points = 46071
122 Integrated electron density error = 0.000000222237
123 iter 7 energy = -38.1943331978 delta = 6.77382e-05
124 Total integration points = 46071
125 Integrated electron density error = 0.000000226781
126 iter 8 energy = -38.1943340919 delta = 3.05560e-05
127 Total integration points = 46071
128 Integrated electron density error = 0.000000230030
129 iter 9 energy = -38.1943343219 delta = 1.32855e-05
130 Total integration points = 46071
131 Integrated electron density error = 0.000000231134
132 iter 10 energy = -38.1943343450 delta = 5.68819e-06
133 Total integration points = 46071
134 Integrated electron density error = 0.000000232060
135 iter 11 energy = -38.1943088987 delta = 2.58738e-06
136 Total integration points = 46071
137 Integrated electron density error = 0.000000232509
138 iter 12 energy = -38.1943088932 delta = 1.20192e-06
139 Total integration points = 46071
140 Integrated electron density error = 0.000000232722
141 iter 13 energy = -38.1943088935 delta = 4.43456e-07
142 Total integration points = 46071
143 Integrated electron density error = 0.000000232763
144 iter 14 energy = -38.1943088932 delta = 1.96397e-07
145 Total integration points = 46071
146 Integrated electron density error = 0.000000232796
147 iter 15 energy = -38.1943088932 delta = 1.28435e-07
148 Total integration points = 46071
149 Integrated electron density error = 0.000000232685
150 iter 16 energy = -38.1943088927 delta = 8.23858e-07
151 Total integration points = 46071
152 Integrated electron density error = 0.000000232778
153 iter 17 energy = -38.1943088923 delta = 2.55108e-07
154 Total integration points = 46071
155 Integrated electron density error = 0.000000232828
156 iter 18 energy = -38.1943088921 delta = 9.59941e-08
157 Total integration points = 46071
158 Integrated electron density error = 0.000000232842
159 iter 19 energy = -38.1943088920 delta = 4.10631e-08
160 Total integration points = 46071
161 Integrated electron density error = 0.000000232844
162 iter 20 energy = -38.1943088920 delta = 1.84126e-08
163
164 <S^2>exact = 2.000000
165 <S^2> = 2.002463
166
167 total scf energy = -38.1943088920
168
169 SCF::compute: gradient accuracy = 1.0000000e-06
170
171 Initializing ShellExtent
172 nshell = 16
173 ncell = 241865
174 ave nsh/cell = 1.90005
175 max nsh/cell = 16
176 Total integration points = 46071
177 Integrated electron density error = 0.000000221385
178 Total Gradient:
179 1 C 0.0000000000 -0.0000000000 -0.0744785321
180 2 H -0.0000000000 -0.0010989654 0.0372392661
181 3 H 0.0000000000 0.0010989654 0.0372392661
182
183 Value of the MolecularEnergy: -38.1943088920
184
185
186 Gradient of the MolecularEnergy:
187 1 0.0584094665
188 2 -0.0381527837
189
190 Unrestricted Kohn-Sham (UKS) Parameters:
191 Function Parameters:
192 value_accuracy = 8.459306e-09 (1.000000e-08) (computed)
193 gradient_accuracy = 8.459306e-07 (1.000000e-06) (computed)
194 hessian_accuracy = 0.000000e+00 (1.000000e-04)
195
196 Molecular Coordinates:
197 IntMolecularCoor Parameters:
198 update_bmat = no
199 scale_bonds = 1.0000000000
200 scale_bends = 1.0000000000
201 scale_tors = 1.0000000000
202 scale_outs = 1.0000000000
203 symmetry_tolerance = 1.000000e-05
204 simple_tolerance = 1.000000e-03
205 coordinate_tolerance = 1.000000e-07
206 have_fixed_values = 0
207 max_update_steps = 100
208 max_update_disp = 0.500000
209 have_fixed_values = 0
210
211 Molecular formula: CH2
212 molecule<Molecule>: (
213 symmetry = c2v
214 unit = "angstrom"
215 { n atoms geometry }={
216 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
217 2 H [ -0.0000000000 0.8600000000 0.6000000000]
218 3 H [ -0.0000000000 -0.8600000000 0.6000000000]
219 }
220 )
221 Atomic Masses:
222 12.00000 1.00783 1.00783
223
224 Bonds:
225 STRE s1 1.10887 1 2 C-H
226 STRE s2 1.10887 1 3 C-H
227 Bends:
228 BEND b1 101.71203 2 1 3 H-C-H
229
230 SymmMolecularCoor Parameters:
231 change_coordinates = no
232 transform_hessian = yes
233 max_kappa2 = 10.000000
234
235 GaussianBasisSet:
236 nbasis = 36
237 nshell = 16
238 nprim = 27
239 name = "6-311++G**"
240 Natural Population Analysis:
241 n atom charge ne(S) ne(P) ne(D)
242 1 C -0.209813 3.208270 2.997583 0.003960
243 2 H 0.104906 0.891990 0.003103
244 3 H 0.104906 0.891990 0.003103
245
246 SCF Parameters:
247 maxiter = 100
248 density_reset_frequency = 10
249 level_shift = 0.250000
250
251 UnrestrictedSCF Parameters:
252 charge = 0.0000000000
253 nalpha = 5
254 nbeta = 3
255 alpha = [ 3 0 1 1 ]
256 beta = [ 2 0 0 1 ]
257
258 Functional:
259 Standard Density Functional: HFS
260 Sum of Functionals:
261 +1.0000000000000000
262 Object of type SlaterXFunctional
263 Integrator:
264 RadialAngularIntegrator:
265 Pruned fine grid employed
266 CPU Wall
267mpqc: 21.57 23.02
268 NAO: 0.05 0.04
269 calc: 21.26 22.70
270 compute gradient: 4.11 4.56
271 nuc rep: 0.00 0.00
272 one electron gradient: 0.04 0.04
273 overlap gradient: 0.01 0.01
274 two electron gradient: 4.06 4.51
275 grad: 4.06 4.51
276 integrate: 2.56 2.98
277 two-body: 0.28 0.31
278 vector: 17.15 18.14
279 density: 0.02 0.02
280 evals: 0.07 0.04
281 extrap: 0.05 0.07
282 fock: 15.80 16.81
283 integrate: 14.56 15.52
284 start thread: 0.39 0.40
285 stop thread: 0.00 0.02
286 input: 0.26 0.27
287 vector: 0.08 0.10
288 density: 0.01 0.01
289 evals: 0.00 0.01
290 extrap: 0.02 0.02
291 fock: 0.05 0.06
292 start thread: 0.00 0.00
293 stop thread: 0.00 0.00
294
295 End Time: Sat Apr 6 14:13:18 2002
296
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