source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_mgh2scf631gsd2h.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: 8.2 KB
RevLine 
[0b990d]1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n88
7 Start Time: Sun Jan 9 18:47:39 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 4 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 3 coordinates
22 found 1 variable coordinates
23 found 0 constant coordinates
24 Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
25 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
26
27 CLSCF::init: total charge = 0
28
29 Starting from core Hamiltonian guess
30
31 Using symmetric orthogonalization.
32 n(basis): 4 0 0 0 0 3 2 2
33 Maximum orthogonalization residual = 1.70766
34 Minimum orthogonalization residual = 0.337786
35 docc = [ 3 0 0 0 0 2 1 1 ]
36 nbasis = 11
37
38 CLSCF::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 integral intermediate storage = 20487 bytes
45 integral cache = 31978457 bytes
46 nuclear repulsion energy = 7.9538911660
47
48 2795 integrals
49 iter 1 energy = -197.9007796220 delta = 6.05043e-01
50 2777 integrals
51 iter 2 energy = -198.2085991124 delta = 1.57483e-01
52 2797 integrals
53 iter 3 energy = -198.2133177411 delta = 1.53374e-02
54 2793 integrals
55 iter 4 energy = -198.2134185777 delta = 2.73008e-03
56 2797 integrals
57 iter 5 energy = -198.2134202110 delta = 3.34078e-04
58 2789 integrals
59 iter 6 energy = -198.2134202460 delta = 5.68044e-05
60 2797 integrals
61 iter 7 energy = -198.2134202425 delta = 6.96114e-06
62
63 HOMO is 2 B1u = -0.252279
64 LUMO is 4 Ag = 0.459164
65
66 total scf energy = -198.2134202425
67
68 Projecting the guess density.
69
70 The number of electrons in the guess density = 14
71 Using symmetric orthogonalization.
72 n(basis): 9 1 1 1 0 5 3 3
73 Maximum orthogonalization residual = 4.42207
74 Minimum orthogonalization residual = 0.0361957
75 The number of electrons in the projected density = 13.9476
76
77 docc = [ 3 0 0 0 0 2 1 1 ]
78 nbasis = 23
79
80 Molecular formula H2Mg
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = basis2_mgh2scf631gsd2h
85 restart_file = basis2_mgh2scf631gsd2h.ckpt
86 restart = no
87 checkpoint = no
88 savestate = no
89 do_energy = yes
90 do_gradient = yes
91 optimize = no
92 write_pdb = no
93 print_mole = yes
94 print_timings = yes
95
96
97 SCF::compute: energy accuracy = 1.0000000e-08
98
99 integral intermediate storage = 132965 bytes
100 integral cache = 31862619 bytes
101 nuclear repulsion energy = 7.9538911660
102
103 38652 integrals
104 iter 1 energy = -200.5236198415 delta = 3.23475e-01
105 38586 integrals
106 iter 2 energy = -200.7062851607 delta = 1.13165e-01
107 38821 integrals
108 iter 3 energy = -200.7122833047 delta = 1.97592e-02
109 38627 integrals
110 iter 4 energy = -200.7124387815 delta = 2.48711e-03
111 39011 integrals
112 iter 5 energy = -200.7124461771 delta = 5.33311e-04
113 39016 integrals
114 iter 6 energy = -200.7124462371 delta = 4.70548e-05
115 39023 integrals
116 iter 7 energy = -200.7124462377 delta = 3.32389e-06
117 38589 integrals
118 iter 8 energy = -200.7124462376 delta = 4.54953e-07
119 39023 integrals
120 iter 9 energy = -200.7124462377 delta = 6.86846e-08
121
122 HOMO is 2 B1u = -0.374605
123 LUMO is 2 B3u = 0.049725
124
125 total scf energy = -200.7124462377
126
127 SCF::compute: gradient accuracy = 1.0000000e-06
128
129 Total Gradient:
130 1 Mg 0.0000000000 0.0000000000 0.0000000000
131 2 H 0.0000000000 0.0000000000 -0.0197773548
132 3 H 0.0000000000 0.0000000000 0.0197773548
133Value of the MolecularEnergy: -200.7124462377
134
135
136 Gradient of the MolecularEnergy:
137 1 -0.0279694034
138
139 Function Parameters:
140 value_accuracy = 7.415544e-09 (1.000000e-08) (computed)
141 gradient_accuracy = 7.415544e-07 (1.000000e-06) (computed)
142 hessian_accuracy = 0.000000e+00 (1.000000e-04)
143
144 Molecular Coordinates:
145 IntMolecularCoor Parameters:
146 update_bmat = no
147 scale_bonds = 1.0000000000
148 scale_bends = 1.0000000000
149 scale_tors = 1.0000000000
150 scale_outs = 1.0000000000
151 symmetry_tolerance = 1.000000e-05
152 simple_tolerance = 1.000000e-03
153 coordinate_tolerance = 1.000000e-07
154 have_fixed_values = 0
155 max_update_steps = 100
156 max_update_disp = 0.500000
157 have_fixed_values = 0
158
159 Molecular formula: H2Mg
160 molecule<Molecule>: (
161 symmetry = d2h
162 unit = "angstrom"
163 { n atoms geometry }={
164 1 Mg [ 0.0000000000 0.0000000000 0.0000000000]
165 2 H [ 0.0000000000 0.0000000000 1.6300000000]
166 3 H [ 0.0000000000 0.0000000000 -1.6300000000]
167 }
168 )
169 Atomic Masses:
170 23.98504 1.00783 1.00783
171
172 Bonds:
173 STRE s1 1.63000 1 2 Mg-H
174 STRE s2 1.63000 1 3 Mg-H
175 Bends:
176 LINIP b1 0.00000 2 1 3 H-Mg-H
177 LINOP b2 0.00000 2 1 3 H-Mg-H
178
179 SymmMolecularCoor Parameters:
180 change_coordinates = no
181 transform_hessian = yes
182 max_kappa2 = 10.000000
183
184 GaussianBasisSet:
185 nbasis = 23
186 nshell = 9
187 nprim = 25
188 name = "6-31G*"
189 Natural Population Analysis:
190 n atom charge ne(S) ne(P) ne(D)
191 1 Mg 1.339444 4.604906 6.049104 0.006545
192 2 H -0.669722 1.669722
193 3 H -0.669722 1.669722
194
195 SCF Parameters:
196 maxiter = 40
197 density_reset_frequency = 10
198 level_shift = 0.000000
199
200 CLSCF Parameters:
201 charge = 0.0000000000
202 ndocc = 7
203 docc = [ 3 0 0 0 0 2 1 1 ]
204
205 The following keywords in "basis2_mgh2scf631gsd2h.in" were ignored:
206 mpqc:mole:guess_wavefunction:multiplicity
207 mpqc:mole:multiplicity
208
209 CPU Wall
210mpqc: 0.46 0.45
211 NAO: 0.02 0.02
212 calc: 0.31 0.31
213 compute gradient: 0.11 0.11
214 nuc rep: 0.00 0.00
215 one electron gradient: 0.01 0.01
216 overlap gradient: 0.01 0.01
217 two electron gradient: 0.09 0.09
218 contribution: 0.03 0.03
219 start thread: 0.03 0.03
220 stop thread: 0.00 0.00
221 setup: 0.06 0.06
222 vector: 0.20 0.20
223 density: 0.00 0.00
224 evals: 0.00 0.01
225 extrap: 0.02 0.01
226 fock: 0.17 0.16
227 accum: 0.00 0.00
228 ao_gmat: 0.11 0.10
229 start thread: 0.11 0.10
230 stop thread: 0.00 0.00
231 init pmax: 0.00 0.00
232 local data: 0.00 0.00
233 setup: 0.03 0.03
234 sum: 0.00 0.00
235 symm: 0.03 0.03
236 input: 0.13 0.13
237 vector: 0.04 0.04
238 density: 0.00 0.00
239 evals: 0.00 0.00
240 extrap: 0.01 0.01
241 fock: 0.02 0.03
242 accum: 0.00 0.00
243 ao_gmat: 0.01 0.01
244 start thread: 0.01 0.01
245 stop thread: 0.00 0.00
246 init pmax: 0.00 0.00
247 local data: 0.00 0.00
248 setup: 0.01 0.01
249 sum: 0.00 0.00
250 symm: 0.00 0.01
251
252 End Time: Sun Jan 9 18:47:39 2005
253
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