source: ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scfsto3gc1.out

Candidate_v1.6.1
Last change on this file was 398fcd, checked in by Frederik Heber <heber@…>, 8 years ago

Converted validate subfolder into autotest suite.

  • so long only for target check0.
  • Property mode set to 100644
File size: 6.3 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.1.0-alpha-gcc3
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@aros.ca.sandia.gov
7 Start Time: Sat Apr 6 13:34:24 2002
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 2).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 2
13 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
14
15 IntCoorGen: generated 3 coordinates.
16 Forming optimization coordinates:
17 SymmMolecularCoor::form_variable_coordinates()
18 expected 3 coordinates
19 found 2 variable coordinates
20 found 0 constant coordinates
21 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
23
24 CLSCF::init: total charge = 0
25
26 docc = [ 5 ]
27 nbasis = 7
28
29 CLSCF::init: total charge = 0
30
31 docc = [ 5 ]
32 nbasis = 7
33
34 Molecular formula H2O
35
36 MPQC options:
37 matrixkit = <ReplSCMatrixKit>
38 filename = h2o_scfsto3gc1
39 restart_file = h2o_scfsto3gc1.ckpt
40 restart = no
41 checkpoint = no
42 savestate = no
43 do_energy = yes
44 do_gradient = no
45 optimize = no
46 write_pdb = no
47 print_mole = yes
48 print_timings = yes
49
50 SCF::compute: energy accuracy = 1.0000000e-06
51
52 integral intermediate storage = 31876 bytes
53 integral cache = 31967676 bytes
54 Using symmetric orthogonalization.
55 n(SO): 7
56 Maximum orthogonalization residual = 1.9104
57 Minimum orthogonalization residual = 0.344888
58 Using symmetric orthogonalization.
59 n(SO): 7
60 Maximum orthogonalization residual = 1.9104
61 Minimum orthogonalization residual = 0.344888
62 Using guess wavefunction as starting vector
63
64 SCF::compute: energy accuracy = 1.0000000e-06
65
66 integral intermediate storage = 31876 bytes
67 integral cache = 31967676 bytes
68 Starting from core Hamiltonian guess
69
70 nuclear repulsion energy = 9.1571164588
71
72 733 integrals
73 iter 1 energy = -74.6468200575 delta = 7.47196e-01
74 733 integrals
75 iter 2 energy = -74.9403205745 delta = 2.23216e-01
76 733 integrals
77 iter 3 energy = -74.9595428818 delta = 6.69340e-02
78 733 integrals
79 iter 4 energy = -74.9606520926 delta = 2.02576e-02
80 733 integrals
81 iter 5 energy = -74.9607020706 delta = 4.09811e-03
82 733 integrals
83 iter 6 energy = -74.9607024821 delta = 3.66040e-04
84 733 integrals
85 iter 7 energy = -74.9607024827 delta = 1.47732e-05
86
87 HOMO is 5 A = -0.386942
88 LUMO is 6 A = 0.592900
89
90 total scf energy = -74.9607024827
91
92 nuclear repulsion energy = 9.1571164588
93
94 733 integrals
95 iter 1 energy = -74.9607024827 delta = 7.72168e-01
96 733 integrals
97 iter 2 energy = -74.9607024827 delta = 6.14966e-10
98
99 HOMO is 5 A = -0.386942
100 LUMO is 6 A = 0.592900
101
102 total scf energy = -74.9607024827
103
104 Value of the MolecularEnergy: -74.9607024827
105
106 Function Parameters:
107 value_accuracy = 9.286122e-11 (1.000000e-06) (computed)
108 gradient_accuracy = 0.000000e+00 (1.000000e-06)
109 hessian_accuracy = 0.000000e+00 (1.000000e-04)
110
111 Molecular Coordinates:
112 IntMolecularCoor Parameters:
113 update_bmat = no
114 scale_bonds = 1
115 scale_bends = 1
116 scale_tors = 1
117 scale_outs = 1
118 symmetry_tolerance = 1.000000e-05
119 simple_tolerance = 1.000000e-03
120 coordinate_tolerance = 1.000000e-07
121 have_fixed_values = 0
122 max_update_steps = 100
123 max_update_disp = 0.500000
124 have_fixed_values = 0
125
126 Molecular formula: H2O
127 molecule<Molecule>: (
128 symmetry = c1
129 unit = "angstrom"
130 { n atoms geometry }={
131 1 O [ 0.0000000000 0.0000000000 0.3693729440]
132 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
133 3 H [ -0.7839758990 0.0000000000 -0.1846864720]
134 }
135 )
136 Atomic Masses:
137 15.99491 1.00783 1.00783
138
139 Bonds:
140 STRE s1 0.96000 1 2 O-H
141 STRE s2 0.96000 1 3 O-H
142 Bends:
143 BEND b1 109.50000 2 1 3 H-O-H
144
145 SymmMolecularCoor Parameters:
146 change_coordinates = no
147 transform_hessian = yes
148 max_kappa2 = 10.000000
149
150 GaussianBasisSet:
151 nbasis = 7
152 nshell = 4
153 nprim = 12
154 name = "STO-3G"
155 Natural Population Analysis:
156 n atom charge ne(S) ne(P)
157 1 O -0.404502 3.732558 4.671944
158 2 H 0.202251 0.797749
159 3 H 0.202251 0.797749
160
161 SCF Parameters:
162 maxiter = 40
163 density_reset_frequency = 10
164 level_shift = 0.000000
165
166 CLSCF Parameters:
167 charge = 0
168 ndocc = 5
169 docc = [ 5 ]
170
171 The following keywords in "h2o_scfsto3gc1.in" were ignored:
172 mpqc:mole:guess_wavefunction:multiplicity
173 mpqc:mole:multiplicity
174
175 CPU Wall
176mpqc: 0.16 0.17
177 NAO: 0.00 0.00
178 calc: 0.03 0.04
179 vector: 0.03 0.04
180 density: 0.00 0.00
181 evals: 0.00 0.00
182 extrap: 0.00 0.00
183 fock: 0.00 0.00
184 accum: 0.00 0.00
185 ao_gmat: 0.00 0.00
186 start thread: 0.00 0.00
187 stop thread: 0.00 0.00
188 init pmax: 0.00 0.00
189 local data: 0.00 0.00
190 setup: 0.00 0.00
191 sum: 0.00 0.00
192 symm: 0.00 0.00
193 vector: 0.02 0.02
194 density: 0.00 0.00
195 evals: 0.00 0.00
196 extrap: 0.01 0.00
197 fock: 0.00 0.01
198 accum: 0.00 0.00
199 ao_gmat: 0.00 0.01
200 start thread: 0.00 0.00
201 stop thread: 0.00 0.00
202 init pmax: 0.00 0.00
203 local data: 0.00 0.00
204 setup: 0.00 0.00
205 sum: 0.00 0.00
206 symm: 0.00 0.00
207 input: 0.12 0.13
208
209 End Time: Sat Apr 6 13:34:25 2002
210
Note: See TracBrowser for help on using the repository browser.