source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_h2scfsto3gsd2h.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: 6.7 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n100
7 Start Time: Sun Jan 9 18:46:56 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/sto-3gS.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 Using symmetric orthogonalization.
45 n(basis): 1 0 0 0 0 1 0 0
46 Maximum orthogonalization residual = 1.65987
47 Minimum orthogonalization residual = 0.340127
48 Using guess wavefunction as starting vector
49
50 SCF::compute: energy accuracy = 1.0000000e-06
51
52 integral intermediate storage = 2107 bytes
53 integral cache = 31997845 bytes
54 nuclear repulsion energy = 0.7151043905
55
56 4 integrals
57 iter 1 energy = -1.1167593102 delta = 6.95656e-01
58 4 integrals
59 iter 2 energy = -1.1167593102 delta = 0.00000e+00
60
61 HOMO is 1 Ag = -0.578554
62 LUMO is 1 B1u = 0.671144
63
64 total scf energy = -1.1167593102
65
66 docc = [ 1 0 0 0 0 0 0 0 ]
67 nbasis = 2
68
69 Molecular formula H2
70
71 MPQC options:
72 matrixkit = <ReplSCMatrixKit>
73 filename = basis1_h2scfsto3gsd2h
74 restart_file = basis1_h2scfsto3gsd2h.ckpt
75 restart = no
76 checkpoint = no
77 savestate = no
78 do_energy = yes
79 do_gradient = yes
80 optimize = no
81 write_pdb = no
82 print_mole = yes
83 print_timings = yes
84
85
86 SCF::compute: energy accuracy = 1.0000000e-08
87
88 integral intermediate storage = 2107 bytes
89 integral cache = 31997845 bytes
90 nuclear repulsion energy = 0.7151043905
91
92 4 integrals
93 iter 1 energy = -1.1167593102 delta = 6.95656e-01
94 4 integrals
95 iter 2 energy = -1.1167593102 delta = 0.00000e+00
96
97 HOMO is 1 Ag = -0.578554
98 LUMO is 1 B1u = 0.671144
99
100 total scf energy = -1.1167593102
101
102 SCF::compute: gradient accuracy = 1.0000000e-06
103
104 Total Gradient:
105 1 H 0.0000000000 0.0000000000 0.0276795520
106 2 H 0.0000000000 0.0000000000 -0.0276795520
107Value of the MolecularEnergy: -1.1167593102
108
109
110 Gradient of the MolecularEnergy:
111 1 0.0276795520
112
113 Function Parameters:
114 value_accuracy = 0.000000e+00 (1.000000e-08) (computed)
115 gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
116 hessian_accuracy = 0.000000e+00 (1.000000e-04)
117
118 Molecular Coordinates:
119 IntMolecularCoor Parameters:
120 update_bmat = no
121 scale_bonds = 1.0000000000
122 scale_bends = 1.0000000000
123 scale_tors = 1.0000000000
124 scale_outs = 1.0000000000
125 symmetry_tolerance = 1.000000e-05
126 simple_tolerance = 1.000000e-03
127 coordinate_tolerance = 1.000000e-07
128 have_fixed_values = 0
129 max_update_steps = 100
130 max_update_disp = 0.500000
131 have_fixed_values = 0
132
133 Molecular formula: H2
134 molecule<Molecule>: (
135 symmetry = d2h
136 unit = "angstrom"
137 { n atoms geometry }={
138 1 H [ 0.0000000000 0.0000000000 0.3700000000]
139 2 H [ 0.0000000000 0.0000000000 -0.3700000000]
140 }
141 )
142 Atomic Masses:
143 1.00783 1.00783
144
145 Bonds:
146 STRE s1 0.74000 1 2 H-H
147
148 SymmMolecularCoor Parameters:
149 change_coordinates = no
150 transform_hessian = yes
151 max_kappa2 = 10.000000
152
153 GaussianBasisSet:
154 nbasis = 2
155 nshell = 2
156 nprim = 6
157 name = "STO-3G*"
158 Natural Population Analysis:
159 n atom charge ne(S)
160 1 H 0.000000 1.000000
161 2 H 0.000000 1.000000
162
163 SCF Parameters:
164 maxiter = 40
165 density_reset_frequency = 10
166 level_shift = 0.000000
167
168 CLSCF Parameters:
169 charge = 0.0000000000
170 ndocc = 1
171 docc = [ 1 0 0 0 0 0 0 0 ]
172
173 The following keywords in "basis1_h2scfsto3gsd2h.in" were ignored:
174 mpqc:mole:guess_wavefunction:multiplicity
175 mpqc:mole:multiplicity
176
177 CPU Wall
178mpqc: 0.05 0.07
179 NAO: 0.00 0.00
180 calc: 0.01 0.01
181 compute gradient: 0.01 0.00
182 nuc rep: 0.00 0.00
183 one electron gradient: 0.00 0.00
184 overlap gradient: 0.01 0.00
185 two electron gradient: 0.00 0.00
186 contribution: 0.00 0.00
187 start thread: 0.00 0.00
188 stop thread: 0.00 0.00
189 setup: 0.00 0.00
190 vector: 0.00 0.01
191 density: 0.00 0.00
192 evals: 0.00 0.00
193 extrap: 0.00 0.00
194 fock: 0.00 0.00
195 accum: 0.00 0.00
196 ao_gmat: 0.00 0.00
197 start thread: 0.00 0.00
198 stop thread: 0.00 0.00
199 init pmax: 0.00 0.00
200 local data: 0.00 0.00
201 setup: 0.00 0.00
202 sum: 0.00 0.00
203 symm: 0.00 0.00
204 input: 0.04 0.06
205 vector: 0.01 0.01
206 density: 0.00 0.00
207 evals: 0.00 0.00
208 extrap: 0.01 0.00
209 fock: 0.00 0.00
210 accum: 0.00 0.00
211 ao_gmat: 0.00 0.00
212 start thread: 0.00 0.00
213 stop thread: 0.00 0.00
214 init pmax: 0.00 0.00
215 local data: 0.00 0.00
216 setup: 0.00 0.00
217 sum: 0.00 0.00
218 symm: 0.00 0.00
219
220 End Time: Sun Jan 9 18:46:56 2005
221
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