source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_mgh2scf6311gssd2h.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: 8.4 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 18:48:05 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/6-311gSS.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): 12 1 2 2 0 9 6 6
73 Maximum orthogonalization residual = 4.07074
74 Minimum orthogonalization residual = 0.0177271
75 The number of electrons in the projected density = 13.9669
76
77 docc = [ 3 0 0 0 0 2 1 1 ]
78 nbasis = 38
79
80 Molecular formula H2Mg
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = basis2_mgh2scf6311gssd2h
85 restart_file = basis2_mgh2scf6311gssd2h.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 = 149506 bytes
100 integral cache = 31838638 bytes
101 nuclear repulsion energy = 7.9538911660
102
103 164579 integrals
104 iter 1 energy = -200.4540392303 delta = 1.12587e-01
105 178130 integrals
106 iter 2 energy = -200.7205797907 delta = 2.86801e-02
107 172449 integrals
108 iter 3 energy = -200.7273718131 delta = 6.90694e-03
109 184893 integrals
110 iter 4 energy = -200.7277497296 delta = 1.60349e-03
111 176850 integrals
112 iter 5 energy = -200.7277861653 delta = 6.26069e-04
113 186884 integrals
114 iter 6 energy = -200.7277874472 delta = 1.30479e-04
115 188268 integrals
116 iter 7 energy = -200.7277874649 delta = 1.29571e-05
117 174048 integrals
118 iter 8 energy = -200.7277874652 delta = 1.58079e-06
119 188879 integrals
120 iter 9 energy = -200.7277874653 delta = 2.26892e-07
121 167936 integrals
122 iter 10 energy = -200.7277874653 delta = 2.27681e-08
123
124 HOMO is 2 B1u = -0.375103
125 LUMO is 2 B2u = 0.041677
126
127 total scf energy = -200.7277874653
128
129 SCF::compute: gradient accuracy = 1.0000000e-06
130
131 Total Gradient:
132 1 Mg 0.0000000000 0.0000000000 -0.0000000000
133 2 H 0.0000000000 0.0000000000 -0.0178782536
134 3 H 0.0000000000 0.0000000000 0.0178782536
135Value of the MolecularEnergy: -200.7277874653
136
137
138 Gradient of the MolecularEnergy:
139 1 -0.0252836686
140
141 Function Parameters:
142 value_accuracy = 4.781607e-09 (1.000000e-08) (computed)
143 gradient_accuracy = 4.781607e-07 (1.000000e-06) (computed)
144 hessian_accuracy = 0.000000e+00 (1.000000e-04)
145
146 Molecular Coordinates:
147 IntMolecularCoor Parameters:
148 update_bmat = no
149 scale_bonds = 1.0000000000
150 scale_bends = 1.0000000000
151 scale_tors = 1.0000000000
152 scale_outs = 1.0000000000
153 symmetry_tolerance = 1.000000e-05
154 simple_tolerance = 1.000000e-03
155 coordinate_tolerance = 1.000000e-07
156 have_fixed_values = 0
157 max_update_steps = 100
158 max_update_disp = 0.500000
159 have_fixed_values = 0
160
161 Molecular formula: H2Mg
162 molecule<Molecule>: (
163 symmetry = d2h
164 unit = "angstrom"
165 { n atoms geometry }={
166 1 Mg [ 0.0000000000 0.0000000000 0.0000000000]
167 2 H [ 0.0000000000 0.0000000000 1.6300000000]
168 3 H [ 0.0000000000 0.0000000000 -1.6300000000]
169 }
170 )
171 Atomic Masses:
172 23.98504 1.00783 1.00783
173
174 Bonds:
175 STRE s1 1.63000 1 2 Mg-H
176 STRE s2 1.63000 1 3 Mg-H
177 Bends:
178 LINIP b1 0.00000 2 1 3 H-Mg-H
179 LINOP b2 0.00000 2 1 3 H-Mg-H
180
181 SymmMolecularCoor Parameters:
182 change_coordinates = no
183 transform_hessian = yes
184 max_kappa2 = 10.000000
185
186 GaussianBasisSet:
187 nbasis = 38
188 nshell = 20
189 nprim = 35
190 name = "6-311G**"
191 Natural Population Analysis:
192 n atom charge ne(S) ne(P) ne(D)
193 1 Mg 1.435825 4.515247 6.046981 0.001947
194 2 H -0.717912 1.712966 0.004947
195 3 H -0.717912 1.712966 0.004947
196
197 SCF Parameters:
198 maxiter = 40
199 density_reset_frequency = 10
200 level_shift = 0.000000
201
202 CLSCF Parameters:
203 charge = 0.0000000000
204 ndocc = 7
205 docc = [ 3 0 0 0 0 2 1 1 ]
206
207 The following keywords in "basis2_mgh2scf6311gssd2h.in" were ignored:
208 mpqc:mole:guess_wavefunction:multiplicity
209 mpqc:mole:multiplicity
210
211 CPU Wall
212mpqc: 0.83 0.83
213 NAO: 0.05 0.04
214 calc: 0.64 0.65
215 compute gradient: 0.19 0.19
216 nuc rep: 0.00 0.00
217 one electron gradient: 0.02 0.02
218 overlap gradient: 0.01 0.01
219 two electron gradient: 0.16 0.16
220 contribution: 0.13 0.13
221 start thread: 0.13 0.13
222 stop thread: 0.00 0.00
223 setup: 0.03 0.03
224 vector: 0.45 0.45
225 density: 0.00 0.00
226 evals: 0.01 0.01
227 extrap: 0.00 0.01
228 fock: 0.41 0.41
229 accum: 0.00 0.00
230 ao_gmat: 0.27 0.28
231 start thread: 0.27 0.28
232 stop thread: 0.00 0.00
233 init pmax: 0.00 0.00
234 local data: 0.00 0.00
235 setup: 0.07 0.05
236 sum: 0.00 0.00
237 symm: 0.07 0.06
238 input: 0.14 0.14
239 vector: 0.05 0.04
240 density: 0.01 0.00
241 evals: 0.00 0.00
242 extrap: 0.01 0.01
243 fock: 0.03 0.03
244 accum: 0.00 0.00
245 ao_gmat: 0.00 0.01
246 start thread: 0.00 0.01
247 stop thread: 0.00 0.00
248 init pmax: 0.00 0.00
249 local data: 0.00 0.00
250 setup: 0.03 0.01
251 sum: 0.00 0.00
252 symm: 0.00 0.01
253
254 End Time: Sun Jan 9 18:48:06 2005
255
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