source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_h2scf631gsd2h.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: 7.0 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@n99
7 Start Time: Sun Jan 9 18:46:50 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/6-31gS.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): 2 0 0 0 0 2 0 0
67 Maximum orthogonalization residual = 2.83897
68 Minimum orthogonalization residual = 0.096229
69 The number of electrons in the projected density = 1.9994
70
71 docc = [ 1 0 0 0 0 0 0 0 ]
72 nbasis = 4
73
74 Molecular formula H2
75
76 MPQC options:
77 matrixkit = <ReplSCMatrixKit>
78 filename = basis1_h2scf631gsd2h
79 restart_file = basis1_h2scf631gsd2h.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 = 3698 bytes
94 integral cache = 31996142 bytes
95 nuclear repulsion energy = 0.7151043905
96
97 31 integrals
98 iter 1 energy = -1.1233355606 delta = 2.09095e-01
99 31 integrals
100 iter 2 energy = -1.1266776571 delta = 2.60730e-02
101 31 integrals
102 iter 3 energy = -1.1267553176 delta = 4.55836e-03
103 31 integrals
104 iter 4 energy = -1.1267553180 delta = 9.85737e-06
105
106 HOMO is 1 Ag = -0.595817
107 LUMO is 1 B1u = 0.238473
108
109 total scf energy = -1.1267553180
110
111 SCF::compute: gradient accuracy = 1.0000000e-06
112
113 Total Gradient:
114 1 H 0.0000000000 0.0000000000 0.0075613228
115 2 H 0.0000000000 0.0000000000 -0.0075613228
116Value of the MolecularEnergy: -1.1267553180
117
118
119 Gradient of the MolecularEnergy:
120 1 0.0075613228
121
122 Function Parameters:
123 value_accuracy = 7.763273e-10 (1.000000e-08) (computed)
124 gradient_accuracy = 7.763273e-08 (1.000000e-06) (computed)
125 hessian_accuracy = 0.000000e+00 (1.000000e-04)
126
127 Molecular Coordinates:
128 IntMolecularCoor Parameters:
129 update_bmat = no
130 scale_bonds = 1.0000000000
131 scale_bends = 1.0000000000
132 scale_tors = 1.0000000000
133 scale_outs = 1.0000000000
134 symmetry_tolerance = 1.000000e-05
135 simple_tolerance = 1.000000e-03
136 coordinate_tolerance = 1.000000e-07
137 have_fixed_values = 0
138 max_update_steps = 100
139 max_update_disp = 0.500000
140 have_fixed_values = 0
141
142 Molecular formula: H2
143 molecule<Molecule>: (
144 symmetry = d2h
145 unit = "angstrom"
146 { n atoms geometry }={
147 1 H [ 0.0000000000 0.0000000000 0.3700000000]
148 2 H [ 0.0000000000 0.0000000000 -0.3700000000]
149 }
150 )
151 Atomic Masses:
152 1.00783 1.00783
153
154 Bonds:
155 STRE s1 0.74000 1 2 H-H
156
157 SymmMolecularCoor Parameters:
158 change_coordinates = no
159 transform_hessian = yes
160 max_kappa2 = 10.000000
161
162 GaussianBasisSet:
163 nbasis = 4
164 nshell = 4
165 nprim = 8
166 name = "6-31G*"
167 Natural Population Analysis:
168 n atom charge ne(S)
169 1 H 0.000000 1.000000
170 2 H -0.000000 1.000000
171
172 SCF Parameters:
173 maxiter = 40
174 density_reset_frequency = 10
175 level_shift = 0.000000
176
177 CLSCF Parameters:
178 charge = 0.0000000000
179 ndocc = 1
180 docc = [ 1 0 0 0 0 0 0 0 ]
181
182 The following keywords in "basis1_h2scf631gsd2h.in" were ignored:
183 mpqc:mole:guess_wavefunction:multiplicity
184 mpqc:mole:multiplicity
185
186 CPU Wall
187mpqc: 0.08 0.09
188 NAO: 0.01 0.00
189 calc: 0.01 0.02
190 compute gradient: 0.00 0.00
191 nuc rep: 0.00 0.00
192 one electron gradient: 0.00 0.00
193 overlap gradient: 0.00 0.00
194 two electron gradient: 0.00 0.00
195 contribution: 0.00 0.00
196 start thread: 0.00 0.00
197 stop thread: 0.00 0.00
198 setup: 0.00 0.00
199 vector: 0.01 0.01
200 density: 0.01 0.00
201 evals: 0.00 0.00
202 extrap: 0.00 0.00
203 fock: 0.00 0.01
204 accum: 0.00 0.00
205 ao_gmat: 0.00 0.00
206 start thread: 0.00 0.00
207 stop thread: 0.00 0.00
208 init pmax: 0.00 0.00
209 local data: 0.00 0.00
210 setup: 0.00 0.00
211 sum: 0.00 0.00
212 symm: 0.00 0.00
213 input: 0.06 0.07
214 vector: 0.00 0.00
215 density: 0.00 0.00
216 evals: 0.00 0.00
217 extrap: 0.00 0.00
218 fock: 0.00 0.00
219 accum: 0.00 0.00
220 ao_gmat: 0.00 0.00
221 start thread: 0.00 0.00
222 stop thread: 0.00 0.00
223 init pmax: 0.00 0.00
224 local data: 0.00 0.00
225 setup: 0.00 0.00
226 sum: 0.00 0.00
227 symm: 0.00 0.00
228
229 End Time: Sun Jan 9 18:46:50 2005
230
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