source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/uscf_h2ouhfsto3gc2v.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: 6.3 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: Sun Apr 7 06:36:08 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 USCF::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 alpha = [ 3 0 1 1 ]
33 beta = [ 3 0 1 1 ]
34
35 USCF::init: total charge = 0
36
37 Using guess wavefunction as starting vector
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 <S^2>exact = 0.000000
55 <S^2> = 0.000000
56
57 total scf energy = -74.9607024827
58
59 Using symmetric orthogonalization.
60 n(SO): 4 0 2 1
61 Maximum orthogonalization residual = 1.9104
62 Minimum orthogonalization residual = 0.344888
63 alpha = [ 3 0 1 1 ]
64 beta = [ 3 0 1 1 ]
65
66 Molecular formula H2O
67
68 MPQC options:
69 matrixkit = <ReplSCMatrixKit>
70 filename = uscf_h2ouhfsto3gc2v
71 restart_file = uscf_h2ouhfsto3gc2v.ckpt
72 restart = no
73 checkpoint = no
74 savestate = no
75 do_energy = yes
76 do_gradient = yes
77 optimize = no
78 write_pdb = no
79 print_mole = yes
80 print_timings = yes
81
82 SCF::compute: energy accuracy = 1.0000000e-08
83
84 nuclear repulsion energy = 9.1571164588
85
86 iter 1 energy = -74.9607024827 delta = 7.73012e-01
87 iter 2 energy = -74.9607024827 delta = 1.07402e-07
88 iter 3 energy = -74.9607024827 delta = 6.52020e-08
89 iter 4 energy = -74.9607024827 delta = 3.45992e-08
90
91 <S^2>exact = 0.000000
92 <S^2> = 0.000000
93
94 total scf energy = -74.9607024827
95
96 SCF::compute: gradient accuracy = 1.0000000e-06
97
98 Total Gradient:
99 1 O -0.0000000000 0.0000000000 -0.0729842477
100 2 H -0.0120904562 -0.0000000000 0.0364921239
101 3 H 0.0120904562 -0.0000000000 0.0364921239
102
103 Value of the MolecularEnergy: -74.9607024827
104
105
106 Gradient of the MolecularEnergy:
107 1 0.0601402085
108 2 0.0033737908
109
110 Function Parameters:
111 value_accuracy = 6.997387e-09 (1.000000e-08) (computed)
112 gradient_accuracy = 6.997387e-07 (1.000000e-06) (computed)
113 hessian_accuracy = 0.000000e+00 (1.000000e-04)
114
115 Molecular Coordinates:
116 IntMolecularCoor Parameters:
117 update_bmat = no
118 scale_bonds = 1.0000000000
119 scale_bends = 1.0000000000
120 scale_tors = 1.0000000000
121 scale_outs = 1.0000000000
122 symmetry_tolerance = 1.000000e-05
123 simple_tolerance = 1.000000e-03
124 coordinate_tolerance = 1.000000e-07
125 have_fixed_values = 0
126 max_update_steps = 100
127 max_update_disp = 0.500000
128 have_fixed_values = 0
129
130 Molecular formula: H2O
131 molecule<Molecule>: (
132 symmetry = c2v
133 unit = "angstrom"
134 { n atoms geometry }={
135 1 O [ 0.0000000000 0.0000000000 0.3693729440]
136 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
137 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
138 }
139 )
140 Atomic Masses:
141 15.99491 1.00783 1.00783
142
143 Bonds:
144 STRE s1 0.96000 1 2 O-H
145 STRE s2 0.96000 1 3 O-H
146 Bends:
147 BEND b1 109.50000 2 1 3 H-O-H
148
149 SymmMolecularCoor Parameters:
150 change_coordinates = no
151 transform_hessian = yes
152 max_kappa2 = 10.000000
153
154 GaussianBasisSet:
155 nbasis = 7
156 nshell = 4
157 nprim = 12
158 name = "STO-3G"
159 Natural Population Analysis:
160 n atom charge ne(S) ne(P)
161 1 O -0.404502 3.732558 4.671944
162 2 H 0.202251 0.797749
163 3 H 0.202251 0.797749
164
165 SCF Parameters:
166 maxiter = 100
167 density_reset_frequency = 10
168 level_shift = 0.250000
169
170 UnrestrictedSCF Parameters:
171 charge = 0.0000000000
172 nalpha = 5
173 nbeta = 5
174 alpha = [ 3 0 1 1 ]
175 beta = [ 3 0 1 1 ]
176
177 CPU Wall
178mpqc: 0.30 0.33
179 NAO: 0.01 0.01
180 calc: 0.07 0.09
181 compute gradient: 0.03 0.04
182 nuc rep: 0.00 0.00
183 one electron gradient: 0.00 0.01
184 overlap gradient: 0.01 0.00
185 two electron gradient: 0.02 0.03
186 vector: 0.04 0.05
187 density: 0.00 0.00
188 evals: 0.00 0.00
189 extrap: 0.00 0.01
190 fock: 0.03 0.03
191 start thread: 0.00 0.00
192 stop thread: 0.00 0.00
193 input: 0.22 0.24
194 vector: 0.08 0.10
195 density: 0.00 0.01
196 evals: 0.02 0.01
197 extrap: 0.02 0.02
198 fock: 0.03 0.06
199 start thread: 0.00 0.00
200 stop thread: 0.00 0.00
201
202 End Time: Sun Apr 7 06:36:08 2002
203
Note: See TracBrowser for help on using the repository browser.