source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_sih2scfaugccpv5zc2v.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: 8.7 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n109
7 Start Time: Sun Jan 9 18:48:25 2005
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/cljanss/src/SC/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/cljanss/src/SC/lib/basis/aug-cc-pv5z.kv.
25 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
26
27 CLSCF::init: total charge = 0
28
29 docc = [ 5 0 1 2 ]
30 nbasis = 11
31
32 CLSCF::init: total charge = 0
33
34 docc = [ 5 0 1 2 ]
35 nbasis = 291
36
37 Molecular formula H2Si
38
39 MPQC options:
40 matrixkit = <ReplSCMatrixKit>
41 filename = basis2_sih2scfaugccpv5zc2v
42 restart_file = basis2_sih2scfaugccpv5zc2v.ckpt
43 restart = no
44 checkpoint = no
45 savestate = no
46 do_energy = yes
47 do_gradient = yes
48 optimize = no
49 write_pdb = no
50 print_mole = yes
51 print_timings = yes
52
53
54 SCF::compute: energy accuracy = 1.0000000e-08
55
56 integral intermediate storage = 14926403 bytes
57 integral cache = 16393821 bytes
58 Projecting guess wavefunction into the present basis set
59
60 SCF::compute: energy accuracy = 1.0000000e-06
61
62 integral intermediate storage = 20487 bytes
63 integral cache = 31978457 bytes
64 Starting from core Hamiltonian guess
65
66 Using symmetric orthogonalization.
67 n(basis): 6 0 2 3
68 Maximum orthogonalization residual = 1.80389
69 Minimum orthogonalization residual = 0.330238
70 nuclear repulsion energy = 10.0729498809
71
72 2796 integrals
73 iter 1 energy = -286.3674397399 delta = 6.84097e-01
74 2787 integrals
75 iter 2 energy = -286.6597972932 delta = 1.78080e-01
76 2797 integrals
77 iter 3 energy = -286.6643664327 delta = 2.27757e-02
78 2795 integrals
79 iter 4 energy = -286.6644994187 delta = 4.95268e-03
80 2797 integrals
81 iter 5 energy = -286.6645049747 delta = 9.45339e-04
82 2771 integrals
83 iter 6 energy = -286.6645050715 delta = 1.07830e-04
84 2797 integrals
85 iter 7 energy = -286.6645050354 delta = 6.79645e-06
86
87 HOMO is 5 A1 = -0.228843
88 LUMO is 2 B1 = 0.220710
89
90 total scf energy = -286.6645050354
91
92 Projecting the guess density.
93
94 The number of electrons in the guess density = 16
95 Using symmetric orthogonalization.
96 n(basis): 98 49 62 82
97 Maximum orthogonalization residual = 8.41877
98 Minimum orthogonalization residual = 3.69748e-05
99 The number of electrons in the projected density = 15.989
100
101 nuclear repulsion energy = 10.0729498809
102
103 468766011 integrals
104 iter 1 energy = -289.6454211226 delta = 1.37704e-01
105 468764577 integrals
106 iter 2 energy = -290.0280271793 delta = 1.33551e-01
107 477043778 integrals
108 iter 3 energy = -290.0346899220 delta = 2.60040e-03
109 471103932 integrals
110 iter 4 energy = -290.0352293495 delta = 5.25961e-04
111 482922132 integrals
112 iter 5 energy = -290.0352575415 delta = 8.04439e-05
113 475073918 integrals
114 iter 6 energy = -290.0352720227 delta = 6.77174e-05
115 486159991 integrals
116 iter 7 energy = -290.0352721208 delta = 5.47373e-06
117 473757747 integrals
118 iter 8 energy = -290.0352721534 delta = 3.11359e-06
119 488343548 integrals
120 iter 9 energy = -290.0352721540 delta = 3.59886e-07
121 473219457 integrals
122 iter 10 energy = -290.0352721541 delta = 1.55541e-07
123 489392843 integrals
124 iter 11 energy = -290.0352721541 delta = 2.78844e-08
125
126 HOMO is 5 A1 = -0.336219
127 LUMO is 2 B1 = -0.002855
128
129 total scf energy = -290.0352721541
130
131 SCF::compute: gradient accuracy = 1.0000000e-06
132
133 Total Gradient:
134 1 Si -0.0000000000 0.0000000000 -0.0006497574
135 2 H 0.0000000000 0.0002819461 0.0003248787
136 3 H 0.0000000000 -0.0002819461 0.0003248787
137Value of the MolecularEnergy: -290.0352721541
138
139
140 Gradient of the MolecularEnergy:
141 1 -0.0006152286
142 2 -0.0000603048
143
144 Function Parameters:
145 value_accuracy = 3.373118e-09 (1.000000e-08) (computed)
146 gradient_accuracy = 3.373118e-07 (1.000000e-06) (computed)
147 hessian_accuracy = 0.000000e+00 (1.000000e-04)
148
149 Molecular Coordinates:
150 IntMolecularCoor Parameters:
151 update_bmat = no
152 scale_bonds = 1.0000000000
153 scale_bends = 1.0000000000
154 scale_tors = 1.0000000000
155 scale_outs = 1.0000000000
156 symmetry_tolerance = 1.000000e-05
157 simple_tolerance = 1.000000e-03
158 coordinate_tolerance = 1.000000e-07
159 have_fixed_values = 0
160 max_update_steps = 100
161 max_update_disp = 0.500000
162 have_fixed_values = 0
163
164 Molecular formula: H2Si
165 molecule<Molecule>: (
166 symmetry = c2v
167 unit = "angstrom"
168 { n atoms geometry }={
169 1 Si [ 0.0000000000 0.0000000000 0.0200000000]
170 2 H [ 0.0000000000 -1.1000000000 -1.0100000000]
171 3 H [ 0.0000000000 1.1000000000 -1.0100000000]
172 }
173 )
174 Atomic Masses:
175 27.97693 1.00783 1.00783
176
177 Bonds:
178 STRE s1 1.50695 1 2 Si-H
179 STRE s2 1.50695 1 3 Si-H
180 Bends:
181 BEND b1 93.76456 2 1 3 H-Si-H
182
183 SymmMolecularCoor Parameters:
184 change_coordinates = no
185 transform_hessian = yes
186 max_kappa2 = 10.000000
187
188 GaussianBasisSet:
189 nbasis = 291
190 nshell = 66
191 nprim = 94
192 name = "aug-cc-pV5Z"
193 Natural Population Analysis:
194 n atom charge ne(S) ne(P) ne(D) ne(F) ne(G) ne(H)
195 1 Si 0.692619 5.670789 7.615508 0.019346 0.001104 0.000421 0.000213
196 2 H -0.346310 1.333209 0.011351 0.001195 0.000491 0.000064
197 3 H -0.346310 1.333209 0.011351 0.001195 0.000491 0.000064
198
199 SCF Parameters:
200 maxiter = 40
201 density_reset_frequency = 10
202 level_shift = 0.000000
203
204 CLSCF Parameters:
205 charge = 0.0000000000
206 ndocc = 8
207 docc = [ 5 0 1 2 ]
208
209 The following keywords in "basis2_sih2scfaugccpv5zc2v.in" were ignored:
210 mpqc:mole:guess_wavefunction:multiplicity
211 mpqc:mole:multiplicity
212
213 CPU Wall
214mpqc: 2867.20 2867.11
215 NAO: 1.71 1.71
216 calc: 2865.37 2865.27
217 compute gradient: 779.25 779.22
218 nuc rep: 0.00 0.00
219 one electron gradient: 4.62 4.63
220 overlap gradient: 1.00 0.99
221 two electron gradient: 773.63 773.60
222 contribution: 758.73 758.71
223 start thread: 758.71 758.68
224 stop thread: 0.00 0.00
225 setup: 14.90 14.89
226 vector: 2086.12 2086.05
227 density: 0.06 0.06
228 evals: 0.33 0.33
229 extrap: 0.22 0.23
230 fock: 2082.59 2082.52
231 accum: 0.00 0.00
232 ao_gmat: 2077.77 2077.70
233 start thread: 2077.77 2077.70
234 stop thread: 0.00 0.00
235 init pmax: 0.01 0.01
236 local data: 0.29 0.28
237 setup: 1.86 1.87
238 sum: 0.00 0.00
239 symm: 2.23 2.24
240 vector: 0.03 0.03
241 density: 0.00 0.00
242 evals: 0.00 0.00
243 extrap: 0.00 0.00
244 fock: 0.02 0.02
245 accum: 0.00 0.00
246 ao_gmat: 0.00 0.01
247 start thread: 0.00 0.01
248 stop thread: 0.00 0.00
249 init pmax: 0.00 0.00
250 local data: 0.00 0.00
251 setup: 0.01 0.00
252 sum: 0.00 0.00
253 symm: 0.01 0.01
254 input: 0.12 0.12
255
256 End Time: Sun Jan 9 19:36:13 2005
257
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