source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_nahscf6311gc2v.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: 8.1 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 18:48:09 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 1 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 0 coordinates
22 found 1 variable coordinates
23 found 0 constant coordinates
24 Reading file /home/cljanss/src/SC/lib/basis/6-311g.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): 6 0 2 2
33 Maximum orthogonalization residual = 1.67303
34 Minimum orthogonalization residual = 0.397436
35 docc = [ 4 0 1 1 ]
36 nbasis = 10
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 = 15938 bytes
45 integral cache = 31983182 bytes
46 nuclear repulsion energy = 3.2338609661
47
48 2662 integrals
49 iter 1 energy = -159.8261151657 delta = 5.83684e-01
50 2661 integrals
51 iter 2 energy = -160.2975789536 delta = 1.66187e-01
52 2662 integrals
53 iter 3 energy = -160.3090372439 delta = 2.83656e-02
54 2661 integrals
55 iter 4 energy = -160.3098783645 delta = 8.07536e-03
56 2662 integrals
57 iter 5 energy = -160.3099528514 delta = 2.64234e-03
58 2661 integrals
59 iter 6 energy = -160.3099560937 delta = 7.03002e-04
60 2662 integrals
61 iter 7 energy = -160.3099560473 delta = 1.63236e-05
62 2662 integrals
63 iter 8 energy = -160.3099560473 delta = 1.46274e-06
64
65 HOMO is 4 A1 = -0.092369
66 LUMO is 5 A1 = 0.456627
67
68 total scf energy = -160.3099560473
69
70 Projecting the guess density.
71
72 The number of electrons in the guess density = 12
73 Using symmetric orthogonalization.
74 n(basis): 14 0 5 5
75 Maximum orthogonalization residual = 3.61859
76 Minimum orthogonalization residual = 0.0425376
77 The number of electrons in the projected density = 11.9614
78
79 docc = [ 4 0 1 1 ]
80 nbasis = 24
81
82 Molecular formula HNa
83
84 MPQC options:
85 matrixkit = <ReplSCMatrixKit>
86 filename = basis2_nahscf6311gc2v
87 restart_file = basis2_nahscf6311gc2v.ckpt
88 restart = no
89 checkpoint = no
90 savestate = no
91 do_energy = yes
92 do_gradient = yes
93 optimize = no
94 write_pdb = no
95 print_mole = yes
96 print_timings = yes
97
98
99 SCF::compute: energy accuracy = 1.0000000e-08
100
101 integral intermediate storage = 45841 bytes
102 integral cache = 31949359 bytes
103 nuclear repulsion energy = 3.2338609661
104
105 45506 integrals
106 iter 1 energy = -162.1052314965 delta = 1.67903e-01
107 48574 integrals
108 iter 2 energy = -162.3689683968 delta = 4.32024e-02
109 47121 integrals
110 iter 3 energy = -162.3748622100 delta = 1.10620e-02
111 49591 integrals
112 iter 4 energy = -162.3754183989 delta = 2.98695e-03
113 46921 integrals
114 iter 5 energy = -162.3755129356 delta = 1.96209e-03
115 45208 integrals
116 iter 6 energy = -162.3755203403 delta = 5.44534e-04
117 50231 integrals
118 iter 7 energy = -162.3755205926 delta = 9.33356e-05
119 46351 integrals
120 iter 8 energy = -162.3755206119 delta = 1.68058e-05
121 50433 integrals
122 iter 9 energy = -162.3755206150 delta = 2.65267e-06
123 46212 integrals
124 iter 10 energy = -162.3755206150 delta = 3.03692e-07
125 50444 integrals
126 iter 11 energy = -162.3755206150 delta = 5.58585e-08
127
128 HOMO is 4 A1 = -0.277408
129 LUMO is 5 A1 = -0.001865
130
131 total scf energy = -162.3755206150
132
133 SCF::compute: gradient accuracy = 1.0000000e-06
134
135 Total Gradient:
136 1 Na 0.0000000000 0.0000000000 -0.0137018491
137 2 H 0.0000000000 0.0000000000 0.0137018491
138Value of the MolecularEnergy: -162.3755206150
139
140
141 Gradient of the MolecularEnergy:
142 1 -0.0137018491
143
144 Function Parameters:
145 value_accuracy = 3.811952e-09 (1.000000e-08) (computed)
146 gradient_accuracy = 3.811952e-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: HNa
165 molecule<Molecule>: (
166 symmetry = c2v
167 unit = "angstrom"
168 { n atoms geometry }={
169 1 Na [ 0.0000000000 0.0000000000 0.9000000000]
170 2 H [ 0.0000000000 0.0000000000 -0.9000000000]
171 }
172 )
173 Atomic Masses:
174 22.98977 1.00783
175
176 Bonds:
177 STRE s1 1.80000 1 2 Na-H
178
179 SymmMolecularCoor Parameters:
180 change_coordinates = no
181 transform_hessian = yes
182 max_kappa2 = 10.000000
183
184 GaussianBasisSet:
185 nbasis = 24
186 nshell = 14
187 nprim = 27
188 name = "6-311G"
189 Natural Population Analysis:
190 n atom charge ne(S) ne(P)
191 1 Na 0.772360 4.219960 6.007680
192 2 H -0.772360 1.772360
193
194 SCF Parameters:
195 maxiter = 40
196 density_reset_frequency = 10
197 level_shift = 0.000000
198
199 CLSCF Parameters:
200 charge = 0.0000000000
201 ndocc = 6
202 docc = [ 4 0 1 1 ]
203
204 The following keywords in "basis2_nahscf6311gc2v.in" were ignored:
205 mpqc:mole:guess_wavefunction:multiplicity
206 mpqc:mole:multiplicity
207
208 CPU Wall
209mpqc: 0.35 0.35
210 NAO: 0.02 0.02
211 calc: 0.23 0.22
212 compute gradient: 0.06 0.06
213 nuc rep: 0.00 0.00
214 one electron gradient: 0.01 0.01
215 overlap gradient: 0.00 0.00
216 two electron gradient: 0.05 0.05
217 contribution: 0.04 0.03
218 start thread: 0.04 0.03
219 stop thread: 0.00 0.00
220 setup: 0.01 0.02
221 vector: 0.17 0.16
222 density: 0.00 0.00
223 evals: 0.01 0.00
224 extrap: 0.01 0.01
225 fock: 0.14 0.14
226 accum: 0.00 0.00
227 ao_gmat: 0.08 0.10
228 start thread: 0.08 0.10
229 stop thread: 0.00 0.00
230 init pmax: 0.00 0.00
231 local data: 0.00 0.00
232 setup: 0.03 0.02
233 sum: 0.00 0.00
234 symm: 0.03 0.02
235 input: 0.10 0.11
236 vector: 0.03 0.03
237 density: 0.00 0.00
238 evals: 0.01 0.00
239 extrap: 0.00 0.01
240 fock: 0.02 0.02
241 accum: 0.00 0.00
242 ao_gmat: 0.01 0.00
243 start thread: 0.01 0.00
244 stop thread: 0.00 0.00
245 init pmax: 0.00 0.00
246 local data: 0.01 0.00
247 setup: 0.00 0.00
248 sum: 0.00 0.00
249 symm: 0.00 0.01
250
251 End Time: Sun Jan 9 18:48:09 2005
252
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