source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/hsosscf_h2ohsoshfsto3gc2v.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: 6.5 KB
RevLine 
[0b990d]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 13:56:48 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 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 Using symmetric orthogonalization.
38 n(SO): 4 0 2 1
39 Maximum orthogonalization residual = 1.9104
40 Minimum orthogonalization residual = 0.344888
41 Using guess wavefunction as starting vector
42
43 SCF::compute: energy accuracy = 1.0000000e-06
44
45 nuclear repulsion energy = 9.1571164588
46
47 iter 1 energy = -74.6468200575 delta = 7.47315e-01
48 iter 2 energy = -74.9176265779 delta = 1.87087e-01
49 iter 3 energy = -74.9557846376 delta = 8.27062e-02
50 iter 4 energy = -74.9602947172 delta = 3.46353e-02
51 iter 5 energy = -74.9606660586 delta = 1.05354e-02
52 iter 6 energy = -74.9607011362 delta = 3.50014e-03
53 iter 7 energy = -74.9607024386 delta = 6.78915e-04
54 iter 8 energy = -74.9607024810 delta = 1.19965e-04
55 iter 9 energy = -74.9607024826 delta = 2.31818e-05
56 iter 10 energy = -74.9607024827 delta = 4.51906e-06
57
58 HOMO is 1 B2 = -0.386942
59 LUMO is 4 A1 = 0.592900
60
61 total scf energy = -74.9607024827
62
63 docc = [ 3 0 1 0 ]
64 socc = [ 1 0 0 1 ]
65
66 Molecular formula H2O
67
68 MPQC options:
69 matrixkit = <ReplSCMatrixKit>
70 filename = hsosscf_h2ohsoshfsto3gc2v
71 restart_file = hsosscf_h2ohsoshfsto3gc2v.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 = -74.5650587549 delta = 8.88949e-01
87 iter 2 energy = -74.5874788008 delta = 5.36015e-02
88 iter 3 energy = -74.5882802753 delta = 1.07700e-02
89 iter 4 energy = -74.5883157165 delta = 1.94669e-03
90 iter 5 energy = -74.5883215477 delta = 1.10462e-03
91 iter 6 energy = -74.5883216816 delta = 1.37857e-04
92 iter 7 energy = -74.5883216840 delta = 2.03866e-05
93 iter 8 energy = -74.5883216841 delta = 3.05701e-06
94 iter 9 energy = -74.5883216841 delta = 4.68675e-07
95 iter 10 energy = -74.5883216841 delta = 7.15875e-08
96 iter 11 energy = -74.5883216841 delta = 1.10006e-08
97
98 HOMO is 4 A1 = 0.357128
99 LUMO is 2 B1 = 0.676262
100
101 total scf energy = -74.5883216841
102
103 SCF::compute: gradient accuracy = 1.0000000e-06
104
105 Total Gradient:
106 1 O -0.0000000000 -0.0000000000 -0.2848978559
107 2 H -0.2744700055 0.0000000000 0.1424489280
108 3 H 0.2744700055 -0.0000000000 0.1424489280
109
110 Value of the MolecularEnergy: -74.5883216841
111
112
113 Gradient of the MolecularEnergy:
114 1 0.2815738928
115 2 -0.3380136172
116
117 Function Parameters:
118 value_accuracy = 1.728016e-09 (1.000000e-08) (computed)
119 gradient_accuracy = 1.728016e-07 (1.000000e-06) (computed)
120 hessian_accuracy = 0.000000e+00 (1.000000e-04)
121
122 Molecular Coordinates:
123 IntMolecularCoor Parameters:
124 update_bmat = no
125 scale_bonds = 1.0000000000
126 scale_bends = 1.0000000000
127 scale_tors = 1.0000000000
128 scale_outs = 1.0000000000
129 symmetry_tolerance = 1.000000e-05
130 simple_tolerance = 1.000000e-03
131 coordinate_tolerance = 1.000000e-07
132 have_fixed_values = 0
133 max_update_steps = 100
134 max_update_disp = 0.500000
135 have_fixed_values = 0
136
137 Molecular formula: H2O
138 molecule<Molecule>: (
139 symmetry = c2v
140 unit = "angstrom"
141 { n atoms geometry }={
142 1 O [ 0.0000000000 0.0000000000 0.3693729440]
143 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
144 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
145 }
146 )
147 Atomic Masses:
148 15.99491 1.00783 1.00783
149
150 Bonds:
151 STRE s1 0.96000 1 2 O-H
152 STRE s2 0.96000 1 3 O-H
153 Bends:
154 BEND b1 109.50000 2 1 3 H-O-H
155
156 SymmMolecularCoor Parameters:
157 change_coordinates = no
158 transform_hessian = yes
159 max_kappa2 = 10.000000
160
161 GaussianBasisSet:
162 nbasis = 7
163 nshell = 4
164 nprim = 12
165 name = "STO-3G"
166 SCF Parameters:
167 maxiter = 100
168 density_reset_frequency = 10
169 level_shift = 0.250000
170
171 HSOSSCF Parameters:
172 charge = 0.0000000000
173 ndocc = 4
174 nsocc = 2
175 docc = [ 3 0 1 0 ]
176 socc = [ 1 0 0 1 ]
177
178 CPU Wall
179mpqc: 0.35 0.37
180 calc: 0.13 0.14
181 compute gradient: 0.04 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: 0.03 0.03
186 vector: 0.09 0.10
187 density: 0.00 0.01
188 evals: 0.01 0.01
189 extrap: 0.01 0.01
190 fock: 0.06 0.06
191 start thread: 0.00 0.00
192 stop thread: 0.00 0.00
193 input: 0.22 0.23
194 vector: 0.08 0.09
195 density: 0.01 0.00
196 evals: 0.00 0.01
197 extrap: 0.02 0.01
198 fock: 0.05 0.05
199 start thread: 0.00 0.00
200 stop thread: 0.00 0.00
201
202 End Time: Sat Apr 6 13:56:48 2002
203
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