source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/hsosscf_h2ohsoshf6311gssc2v.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: 6.9 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 13:54:07 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 HSOSSCF::init: total charge = 0
25
26 Starting from core Hamiltonian guess
27
28 Using symmetric orthogonalization.
29 n(SO): 4 0 2 1
30 Maximum orthogonalization residual = 1.9104
31 Minimum orthogonalization residual = 0.344888
32 docc = [ 3 0 1 1 ]
33 socc = [ 0 0 0 0 ]
34
35 HSOSSCF::init: total charge = 0
36
37 Projecting guess wavefunction into the present basis set
38
39 SCF::compute: energy accuracy = 1.0000000e-06
40
41 nuclear repulsion energy = 9.1571164588
42
43 iter 1 energy = -74.6468200575 delta = 7.47315e-01
44 iter 2 energy = -74.9176265779 delta = 1.87087e-01
45 iter 3 energy = -74.9557846376 delta = 8.27062e-02
46 iter 4 energy = -74.9602947172 delta = 3.46353e-02
47 iter 5 energy = -74.9606660586 delta = 1.05354e-02
48 iter 6 energy = -74.9607011362 delta = 3.50014e-03
49 iter 7 energy = -74.9607024386 delta = 6.78915e-04
50 iter 8 energy = -74.9607024810 delta = 1.19965e-04
51 iter 9 energy = -74.9607024826 delta = 2.31818e-05
52 iter 10 energy = -74.9607024827 delta = 4.51906e-06
53
54 HOMO is 1 B2 = -0.386942
55 LUMO is 4 A1 = 0.592900
56
57 total scf energy = -74.9607024827
58
59 Projecting the guess density.
60
61 The number of electrons in the guess density = 10
62 Using symmetric orthogonalization.
63 n(SO): 14 2 9 5
64 Maximum orthogonalization residual = 4.46641
65 Minimum orthogonalization residual = 0.0188915
66 The number of electrons in the projected density = 9.99139
67
68 docc = [ 3 0 1 0 ]
69 socc = [ 1 0 0 1 ]
70
71 Molecular formula H2O
72
73 MPQC options:
74 matrixkit = <ReplSCMatrixKit>
75 filename = hsosscf_h2ohsoshf6311gssc2v
76 restart_file = hsosscf_h2ohsoshf6311gssc2v.ckpt
77 restart = no
78 checkpoint = no
79 savestate = no
80 do_energy = yes
81 do_gradient = yes
82 optimize = no
83 write_pdb = no
84 print_mole = yes
85 print_timings = yes
86
87 SCF::compute: energy accuracy = 1.0000000e-08
88
89 nuclear repulsion energy = 9.1571164588
90
91 iter 1 energy = -73.2253543646 delta = 7.26023e-01
92 iter 2 energy = -75.7706304525 delta = 6.92448e-01
93 iter 3 energy = -75.8002283987 delta = 1.88643e-02
94 iter 4 energy = -75.8045247665 delta = 6.02316e-03
95 iter 5 energy = -75.8053270210 delta = 3.39967e-03
96 iter 6 energy = -75.8054612250 delta = 2.32136e-03
97 iter 7 energy = -75.8054636653 delta = 1.63475e-04
98 iter 8 energy = -75.8054640673 delta = 6.97649e-05
99 iter 9 energy = -75.8054640867 delta = 9.26421e-06
100 iter 10 energy = -75.8054640879 delta = 4.05053e-06
101 iter 11 energy = -75.8054640880 delta = 6.44868e-07
102 iter 12 energy = -75.8054640880 delta = 3.96101e-07
103 iter 13 energy = -75.8054640880 delta = 1.34222e-07
104 iter 14 energy = -75.8054640880 delta = 3.65531e-08
105
106 HOMO is 4 A1 = -0.008051
107 LUMO is 2 B1 = 0.168891
108
109 total scf energy = -75.8054640880
110
111 SCF::compute: gradient accuracy = 1.0000000e-06
112
113 Total Gradient:
114 1 O 0.0000000000 0.0000000000 -0.0926170669
115 2 H -0.0591306916 0.0000000000 0.0463085334
116 3 H 0.0591306916 -0.0000000000 0.0463085334
117
118 Value of the MolecularEnergy: -75.8054640880
119
120
121 Gradient of the MolecularEnergy:
122 1 0.0853372985
123 2 -0.0633795518
124
125 Function Parameters:
126 value_accuracy = 7.090341e-09 (1.000000e-08) (computed)
127 gradient_accuracy = 7.090341e-07 (1.000000e-06) (computed)
128 hessian_accuracy = 0.000000e+00 (1.000000e-04)
129
130 Molecular Coordinates:
131 IntMolecularCoor Parameters:
132 update_bmat = no
133 scale_bonds = 1.0000000000
134 scale_bends = 1.0000000000
135 scale_tors = 1.0000000000
136 scale_outs = 1.0000000000
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 = c2v
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 SCF Parameters:
175 maxiter = 100
176 density_reset_frequency = 10
177 level_shift = 0.250000
178
179 HSOSSCF Parameters:
180 charge = 0.0000000000
181 ndocc = 4
182 nsocc = 2
183 docc = [ 3 0 1 0 ]
184 socc = [ 1 0 0 1 ]
185
186 CPU Wall
187mpqc: 0.97 1.02
188 calc: 0.71 0.75
189 compute gradient: 0.22 0.25
190 nuc rep: 0.00 0.00
191 one electron gradient: 0.03 0.03
192 overlap gradient: 0.01 0.01
193 two electron gradient: 0.18 0.21
194 vector: 0.49 0.50
195 density: 0.01 0.01
196 evals: 0.01 0.02
197 extrap: 0.03 0.03
198 fock: 0.41 0.41
199 start thread: 0.16 0.15
200 stop thread: 0.00 0.02
201 input: 0.26 0.26
202 vector: 0.08 0.09
203 density: 0.00 0.00
204 evals: 0.01 0.01
205 extrap: 0.01 0.01
206 fock: 0.06 0.05
207 start thread: 0.00 0.00
208 stop thread: 0.00 0.00
209
210 End Time: Sat Apr 6 13:54:08 2002
211
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