source: ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scf6311gssc1.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: 7.2 KB
RevLine 
[398fcd]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 13:34:15 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/6-311gSS.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 = 30
33
34 Molecular formula H2O
35
36 MPQC options:
37 matrixkit = <ReplSCMatrixKit>
38 filename = h2o_scf6311gssc1
39 restart_file = h2o_scf6311gssc1.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 = 260598 bytes
53 integral cache = 31731962 bytes
54 Projecting guess wavefunction into the present basis set
55
56 SCF::compute: energy accuracy = 1.0000000e-06
57
58 integral intermediate storage = 31876 bytes
59 integral cache = 31967676 bytes
60 Starting from core Hamiltonian guess
61
62 Using symmetric orthogonalization.
63 n(SO): 7
64 Maximum orthogonalization residual = 1.9104
65 Minimum orthogonalization residual = 0.344888
66 nuclear repulsion energy = 9.1571164588
67
68 733 integrals
69 iter 1 energy = -74.6468200575 delta = 7.47196e-01
70 733 integrals
71 iter 2 energy = -74.9403205745 delta = 2.23216e-01
72 733 integrals
73 iter 3 energy = -74.9595428818 delta = 6.69340e-02
74 733 integrals
75 iter 4 energy = -74.9606520926 delta = 2.02576e-02
76 733 integrals
77 iter 5 energy = -74.9607020706 delta = 4.09811e-03
78 733 integrals
79 iter 6 energy = -74.9607024821 delta = 3.66040e-04
80 733 integrals
81 iter 7 energy = -74.9607024827 delta = 1.47732e-05
82
83 HOMO is 5 A = -0.386942
84 LUMO is 6 A = 0.592900
85
86 total scf energy = -74.9607024827
87
88 Projecting the guess density.
89
90 The number of electrons in the guess density = 10
91 Using symmetric orthogonalization.
92 n(SO): 30
93 Maximum orthogonalization residual = 4.46641
94 Minimum orthogonalization residual = 0.0188915
95 The number of electrons in the projected density = 9.99139
96
97 nuclear repulsion energy = 9.1571164588
98
99 127194 integrals
100 iter 1 energy = -75.7283928106 delta = 9.87360e-02
101 127292 integrals
102 iter 2 energy = -76.0314750633 delta = 3.60005e-02
103 127291 integrals
104 iter 3 energy = -76.0437203673 delta = 6.49018e-03
105 127292 integrals
106 iter 4 energy = -76.0452918417 delta = 2.49056e-03
107 127291 integrals
108 iter 5 energy = -76.0456219144 delta = 9.38963e-04
109 127291 integrals
110 iter 6 energy = -76.0456765911 delta = 5.91379e-04
111 127292 integrals
112 iter 7 energy = -76.0456769437 delta = 3.76481e-05
113 127292 integrals
114 iter 8 energy = -76.0456769851 delta = 1.26111e-05
115 127291 integrals
116 iter 9 energy = -76.0456769889 delta = 3.98043e-06
117
118 HOMO is 5 A = -0.497602
119 LUMO is 6 A = 0.150997
120
121 total scf energy = -76.0456769889
122
123 Value of the MolecularEnergy: -76.0456769889
124
125 Function Parameters:
126 value_accuracy = 9.594482e-07 (1.000000e-06) (computed)
127 gradient_accuracy = 0.000000e+00 (1.000000e-06)
128 hessian_accuracy = 0.000000e+00 (1.000000e-04)
129
130 Molecular Coordinates:
131 IntMolecularCoor Parameters:
132 update_bmat = no
133 scale_bonds = 1
134 scale_bends = 1
135 scale_tors = 1
136 scale_outs = 1
137 symmetry_tolerance = 1.000000e-05
138 simple_tolerance = 1.000000e-03
139 coordinate_tolerance = 1.000000e-07
140 have_fixed_values = 0
141 max_update_steps = 100
142 max_update_disp = 0.500000
143 have_fixed_values = 0
144
145 Molecular formula: H2O
146 molecule<Molecule>: (
147 symmetry = c1
148 unit = "angstrom"
149 { n atoms geometry }={
150 1 O [ 0.0000000000 0.0000000000 0.3693729440]
151 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
152 3 H [ -0.7839758990 0.0000000000 -0.1846864720]
153 }
154 )
155 Atomic Masses:
156 15.99491 1.00783 1.00783
157
158 Bonds:
159 STRE s1 0.96000 1 2 O-H
160 STRE s2 0.96000 1 3 O-H
161 Bends:
162 BEND b1 109.50000 2 1 3 H-O-H
163
164 SymmMolecularCoor Parameters:
165 change_coordinates = no
166 transform_hessian = yes
167 max_kappa2 = 10.000000
168
169 GaussianBasisSet:
170 nbasis = 30
171 nshell = 13
172 nprim = 24
173 name = "6-311G**"
174 Natural Population Analysis:
175 n atom charge ne(S) ne(P) ne(D)
176 1 O -0.905149 3.736351 5.161301 0.007496
177 2 H 0.452574 0.544600 0.002825
178 3 H 0.452574 0.544600 0.002825
179
180 SCF Parameters:
181 maxiter = 40
182 density_reset_frequency = 10
183 level_shift = 0.000000
184
185 CLSCF Parameters:
186 charge = 0
187 ndocc = 5
188 docc = [ 5 ]
189
190 The following keywords in "h2o_scf6311gssc1.in" were ignored:
191 mpqc:mole:guess_wavefunction:multiplicity
192 mpqc:mole:multiplicity
193
194 CPU Wall
195mpqc: 0.43 0.45
196 NAO: 0.01 0.01
197 calc: 0.28 0.30
198 vector: 0.28 0.30
199 density: 0.02 0.00
200 evals: 0.02 0.02
201 extrap: 0.01 0.01
202 fock: 0.16 0.20
203 accum: 0.00 0.00
204 ao_gmat: 0.16 0.19
205 start thread: 0.16 0.17
206 stop thread: 0.00 0.02
207 init pmax: 0.00 0.00
208 local data: 0.00 0.00
209 setup: 0.00 0.00
210 sum: 0.00 0.00
211 symm: 0.00 0.00
212 vector: 0.03 0.02
213 density: 0.00 0.00
214 evals: 0.00 0.00
215 extrap: 0.01 0.00
216 fock: 0.01 0.01
217 accum: 0.00 0.00
218 ao_gmat: 0.01 0.01
219 start thread: 0.01 0.00
220 stop thread: 0.00 0.00
221 init pmax: 0.00 0.00
222 local data: 0.00 0.00
223 setup: 0.00 0.00
224 sum: 0.00 0.00
225 symm: 0.00 0.00
226 input: 0.14 0.14
227
228 End Time: Sat Apr 6 13:34:15 2002
229
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