source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_mgh2scfsto3gd2h.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: 7.8 KB
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1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n119
7 Start Time: Sun Jan 9 18:48:07 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/sto-3g.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 Using symmetric orthogonalization.
41 n(basis): 4 0 0 0 0 3 2 2
42 Maximum orthogonalization residual = 1.70766
43 Minimum orthogonalization residual = 0.337786
44 Using guess wavefunction as starting vector
45
46 SCF::compute: energy accuracy = 1.0000000e-06
47
48 integral intermediate storage = 20487 bytes
49 integral cache = 31978457 bytes
50 nuclear repulsion energy = 7.9538911660
51
52 2795 integrals
53 iter 1 energy = -197.9007796220 delta = 6.05043e-01
54 2777 integrals
55 iter 2 energy = -198.2085991124 delta = 1.57483e-01
56 2797 integrals
57 iter 3 energy = -198.2133177411 delta = 1.53374e-02
58 2793 integrals
59 iter 4 energy = -198.2134185777 delta = 2.73008e-03
60 2797 integrals
61 iter 5 energy = -198.2134202110 delta = 3.34078e-04
62 2789 integrals
63 iter 6 energy = -198.2134202460 delta = 5.68044e-05
64 2797 integrals
65 iter 7 energy = -198.2134202425 delta = 6.96114e-06
66
67 HOMO is 2 B1u = -0.252279
68 LUMO is 4 Ag = 0.459164
69
70 total scf energy = -198.2134202425
71
72 docc = [ 3 0 0 0 0 2 1 1 ]
73 nbasis = 11
74
75 Molecular formula H2Mg
76
77 MPQC options:
78 matrixkit = <ReplSCMatrixKit>
79 filename = basis2_mgh2scfsto3gd2h
80 restart_file = basis2_mgh2scfsto3gd2h.ckpt
81 restart = no
82 checkpoint = no
83 savestate = no
84 do_energy = yes
85 do_gradient = yes
86 optimize = no
87 write_pdb = no
88 print_mole = yes
89 print_timings = yes
90
91
92 SCF::compute: energy accuracy = 1.0000000e-08
93
94 integral intermediate storage = 20487 bytes
95 integral cache = 31978457 bytes
96 nuclear repulsion energy = 7.9538911660
97
98 2791 integrals
99 iter 1 energy = -198.2133705470 delta = 6.06830e-01
100 2797 integrals
101 iter 2 energy = -198.2134202411 delta = 1.21003e-05
102 2793 integrals
103 iter 3 energy = -198.2134202388 delta = 5.84294e-06
104 2781 integrals
105 iter 4 energy = -198.2134202393 delta = 2.04711e-06
106 2797 integrals
107 iter 5 energy = -198.2134202424 delta = 1.15842e-06
108 2796 integrals
109 iter 6 energy = -198.2134202424 delta = 6.36377e-07
110 2797 integrals
111 iter 7 energy = -198.2134202425 delta = 2.45935e-06
112
113 HOMO is 2 B1u = -0.252279
114 LUMO is 4 Ag = 0.459164
115
116 total scf energy = -198.2134202425
117
118 SCF::compute: gradient accuracy = 1.0000000e-06
119
120 Total Gradient:
121 1 Mg 0.0000000000 0.0000000000 0.0000000000
122 2 H 0.0000000000 0.0000000000 0.0343155321
123 3 H 0.0000000000 0.0000000000 -0.0343155321
124Value of the MolecularEnergy: -198.2134202425
125
126
127 Gradient of the MolecularEnergy:
128 1 0.0485294910
129
130 Function Parameters:
131 value_accuracy = 6.923967e-10 (1.000000e-08) (computed)
132 gradient_accuracy = 6.923967e-08 (1.000000e-06) (computed)
133 hessian_accuracy = 0.000000e+00 (1.000000e-04)
134
135 Molecular Coordinates:
136 IntMolecularCoor Parameters:
137 update_bmat = no
138 scale_bonds = 1.0000000000
139 scale_bends = 1.0000000000
140 scale_tors = 1.0000000000
141 scale_outs = 1.0000000000
142 symmetry_tolerance = 1.000000e-05
143 simple_tolerance = 1.000000e-03
144 coordinate_tolerance = 1.000000e-07
145 have_fixed_values = 0
146 max_update_steps = 100
147 max_update_disp = 0.500000
148 have_fixed_values = 0
149
150 Molecular formula: H2Mg
151 molecule<Molecule>: (
152 symmetry = d2h
153 unit = "angstrom"
154 { n atoms geometry }={
155 1 Mg [ 0.0000000000 0.0000000000 0.0000000000]
156 2 H [ 0.0000000000 0.0000000000 1.6300000000]
157 3 H [ 0.0000000000 0.0000000000 -1.6300000000]
158 }
159 )
160 Atomic Masses:
161 23.98504 1.00783 1.00783
162
163 Bonds:
164 STRE s1 1.63000 1 2 Mg-H
165 STRE s2 1.63000 1 3 Mg-H
166 Bends:
167 LINIP b1 0.00000 2 1 3 H-Mg-H
168 LINOP b2 0.00000 2 1 3 H-Mg-H
169
170 SymmMolecularCoor Parameters:
171 change_coordinates = no
172 transform_hessian = yes
173 max_kappa2 = 10.000000
174
175 GaussianBasisSet:
176 nbasis = 11
177 nshell = 5
178 nprim = 15
179 name = "STO-3G"
180 Natural Population Analysis:
181 n atom charge ne(S) ne(P)
182 1 Mg 1.215349 4.665368 6.119282
183 2 H -0.607675 1.607675
184 3 H -0.607675 1.607675
185
186 SCF Parameters:
187 maxiter = 40
188 density_reset_frequency = 10
189 level_shift = 0.000000
190
191 CLSCF Parameters:
192 charge = 0.0000000000
193 ndocc = 7
194 docc = [ 3 0 0 0 0 2 1 1 ]
195
196 The following keywords in "basis2_mgh2scfsto3gd2h.in" were ignored:
197 mpqc:mole:guess_wavefunction:multiplicity
198 mpqc:mole:multiplicity
199
200 CPU Wall
201mpqc: 0.18 0.19
202 NAO: 0.00 0.01
203 calc: 0.08 0.07
204 compute gradient: 0.02 0.02
205 nuc rep: 0.00 0.00
206 one electron gradient: 0.00 0.00
207 overlap gradient: 0.01 0.00
208 two electron gradient: 0.01 0.01
209 contribution: 0.00 0.01
210 start thread: 0.00 0.01
211 stop thread: 0.00 0.00
212 setup: 0.01 0.01
213 vector: 0.05 0.05
214 density: 0.00 0.00
215 evals: 0.01 0.00
216 extrap: 0.01 0.01
217 fock: 0.02 0.03
218 accum: 0.00 0.00
219 ao_gmat: 0.01 0.01
220 start thread: 0.01 0.01
221 stop thread: 0.00 0.00
222 init pmax: 0.00 0.00
223 local data: 0.00 0.00
224 setup: 0.00 0.01
225 sum: 0.00 0.00
226 symm: 0.01 0.01
227 input: 0.10 0.11
228 vector: 0.04 0.04
229 density: 0.00 0.00
230 evals: 0.00 0.00
231 extrap: 0.00 0.01
232 fock: 0.04 0.03
233 accum: 0.00 0.00
234 ao_gmat: 0.01 0.01
235 start thread: 0.01 0.01
236 stop thread: 0.00 0.00
237 init pmax: 0.00 0.00
238 local data: 0.00 0.00
239 setup: 0.00 0.01
240 sum: 0.00 0.00
241 symm: 0.03 0.01
242
243 End Time: Sun Jan 9 18:48:07 2005
244
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