source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_h2scfaugccpvqzd2h.out

Candidate_v1.6.1
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: 7.4 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@n84
7 Start Time: Sun Jan 9 18:46:55 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 WARNING: two unbound groups of atoms
18 consider using extra_bonds input
19
20 adding bond between 1 and 2
21
22 IntCoorGen: generated 1 coordinates.
23 Forming optimization coordinates:
24 SymmMolecularCoor::form_variable_coordinates()
25 expected 0 coordinates
26 found 1 variable coordinates
27 found 0 constant coordinates
28 Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvqz.kv.
29 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
30
31 CLSCF::init: total charge = 0
32
33 Starting from core Hamiltonian guess
34
35 Using symmetric orthogonalization.
36 n(basis): 1 0 0 0 0 1 0 0
37 Maximum orthogonalization residual = 1.65987
38 Minimum orthogonalization residual = 0.340127
39 docc = [ 1 0 0 0 0 0 0 0 ]
40 nbasis = 2
41
42 CLSCF::init: total charge = 0
43
44 Projecting guess wavefunction into the present basis set
45
46 SCF::compute: energy accuracy = 1.0000000e-06
47
48 integral intermediate storage = 2107 bytes
49 integral cache = 31997845 bytes
50 nuclear repulsion energy = 0.7151043905
51
52 4 integrals
53 iter 1 energy = -1.1167593102 delta = 6.95656e-01
54 4 integrals
55 iter 2 energy = -1.1167593102 delta = 0.00000e+00
56
57 HOMO is 1 Ag = -0.578554
58 LUMO is 1 B1u = 0.671144
59
60 total scf energy = -1.1167593102
61
62 Projecting the guess density.
63
64 The number of electrons in the guess density = 2
65 Using symmetric orthogonalization.
66 n(basis): 19 5 11 11 5 19 11 11
67 Maximum orthogonalization residual = 5.72018
68 Minimum orthogonalization residual = 3.25942e-05
69 The number of electrons in the projected density = 1.99963
70
71 docc = [ 1 0 0 0 0 0 0 0 ]
72 nbasis = 92
73
74 Molecular formula H2
75
76 MPQC options:
77 matrixkit = <ReplSCMatrixKit>
78 filename = basis1_h2scfaugccpvqzd2h
79 restart_file = basis1_h2scfaugccpvqzd2h.ckpt
80 restart = no
81 checkpoint = no
82 savestate = no
83 do_energy = yes
84 do_gradient = yes
85 optimize = no
86 write_pdb = no
87 print_mole = yes
88 print_timings = yes
89
90
91 SCF::compute: energy accuracy = 1.0000000e-08
92
93 integral intermediate storage = 673630 bytes
94 integral cache = 31257922 bytes
95 nuclear repulsion energy = 0.7151043905
96
97 5002477 integrals
98 iter 1 energy = -1.1252989583 delta = 7.07292e-03
99 5002477 integrals
100 iter 2 energy = -1.1331907267 delta = 1.38671e-03
101 5002477 integrals
102 iter 3 energy = -1.1334740731 delta = 2.69906e-04
103 5002477 integrals
104 iter 4 energy = -1.1334808499 delta = 5.19849e-05
105 5002477 integrals
106 iter 5 energy = -1.1334809473 delta = 8.64224e-06
107 5002477 integrals
108 iter 6 energy = -1.1334809475 delta = 4.83505e-07
109 5002477 integrals
110 iter 7 energy = -1.1334809475 delta = 7.95498e-08
111
112 HOMO is 1 Ag = -0.594877
113 LUMO is 2 Ag = 0.047213
114
115 total scf energy = -1.1334809475
116
117 SCF::compute: gradient accuracy = 1.0000000e-06
118
119 Total Gradient:
120 1 H 0.0000000000 0.0000000000 0.0046373911
121 2 H 0.0000000000 0.0000000000 -0.0046373911
122Value of the MolecularEnergy: -1.1334809475
123
124
125 Gradient of the MolecularEnergy:
126 1 0.0046373911
127
128 Function Parameters:
129 value_accuracy = 1.057104e-09 (1.000000e-08) (computed)
130 gradient_accuracy = 1.057104e-07 (1.000000e-06) (computed)
131 hessian_accuracy = 0.000000e+00 (1.000000e-04)
132
133 Molecular Coordinates:
134 IntMolecularCoor Parameters:
135 update_bmat = no
136 scale_bonds = 1.0000000000
137 scale_bends = 1.0000000000
138 scale_tors = 1.0000000000
139 scale_outs = 1.0000000000
140 symmetry_tolerance = 1.000000e-05
141 simple_tolerance = 1.000000e-03
142 coordinate_tolerance = 1.000000e-07
143 have_fixed_values = 0
144 max_update_steps = 100
145 max_update_disp = 0.500000
146 have_fixed_values = 0
147
148 Molecular formula: H2
149 molecule<Molecule>: (
150 symmetry = d2h
151 unit = "angstrom"
152 { n atoms geometry }={
153 1 H [ 0.0000000000 0.0000000000 0.3700000000]
154 2 H [ 0.0000000000 0.0000000000 -0.3700000000]
155 }
156 )
157 Atomic Masses:
158 1.00783 1.00783
159
160 Bonds:
161 STRE s1 0.74000 1 2 H-H
162
163 SymmMolecularCoor Parameters:
164 change_coordinates = no
165 transform_hessian = yes
166 max_kappa2 = 10.000000
167
168 GaussianBasisSet:
169 nbasis = 92
170 nshell = 28
171 nprim = 32
172 name = "aug-cc-pVQZ"
173 Natural Population Analysis:
174 n atom charge ne(S) ne(P) ne(D) ne(F)
175 1 H -0.000000 0.997583 0.001682 0.000473 0.000261
176 2 H -0.000000 0.997583 0.001682 0.000473 0.000261
177
178 SCF Parameters:
179 maxiter = 40
180 density_reset_frequency = 10
181 level_shift = 0.000000
182
183 CLSCF Parameters:
184 charge = 0.0000000000
185 ndocc = 1
186 docc = [ 1 0 0 0 0 0 0 0 ]
187
188 The following keywords in "basis1_h2scfaugccpvqzd2h.in" were ignored:
189 mpqc:mole:guess_wavefunction:multiplicity
190 mpqc:mole:multiplicity
191
192 CPU Wall
193mpqc: 9.33 9.33
194 NAO: 0.13 0.13
195 calc: 9.04 9.03
196 compute gradient: 3.10 3.10
197 nuc rep: 0.00 0.00
198 one electron gradient: 0.11 0.11
199 overlap gradient: 0.04 0.05
200 two electron gradient: 2.95 2.95
201 contribution: 2.68 2.67
202 start thread: 2.67 2.67
203 stop thread: 0.00 0.00
204 setup: 0.27 0.27
205 vector: 5.94 5.93
206 density: 0.01 0.00
207 evals: 0.00 0.01
208 extrap: 0.03 0.01
209 fock: 5.87 5.87
210 accum: 0.00 0.00
211 ao_gmat: 5.56 5.57
212 start thread: 5.56 5.56
213 stop thread: 0.00 0.00
214 init pmax: 0.00 0.00
215 local data: 0.02 0.02
216 setup: 0.12 0.12
217 sum: 0.00 0.00
218 symm: 0.15 0.14
219 input: 0.16 0.17
220 vector: 0.00 0.00
221 density: 0.00 0.00
222 evals: 0.00 0.00
223 extrap: 0.00 0.00
224 fock: 0.00 0.00
225 accum: 0.00 0.00
226 ao_gmat: 0.00 0.00
227 start thread: 0.00 0.00
228 stop thread: 0.00 0.00
229 init pmax: 0.00 0.00
230 local data: 0.00 0.00
231 setup: 0.00 0.00
232 sum: 0.00 0.00
233 symm: 0.00 0.00
234
235 End Time: Sun Jan 9 18:47:05 2005
236
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