source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/ckpt_0qnewtopt.out

Candidate_v1.6.1
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: 5.9 KB
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1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n65
7 Start Time: Sun Jan 9 18:49:17 2005
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 1).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 1
13
14 Using IntegralV3 by default for molecular integrals evaluation
15
16 Reading file /home/cljanss/src/SC/lib/atominfo.kv.
17
18 IntCoorGen: generated 3 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 3 coordinates
22 found 2 variable coordinates
23 found 0 constant coordinates
24 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
25
26 CLSCF::init: total charge = 0
27
28 Starting from core Hamiltonian guess
29
30 Using symmetric orthogonalization.
31 n(basis): 4 0 2 1
32 Maximum orthogonalization residual = 1.9104
33 Minimum orthogonalization residual = 0.344888
34 docc = [ 3 0 1 1 ]
35 nbasis = 7
36
37 Molecular formula H2O
38
39 MPQC options:
40 matrixkit = <ReplSCMatrixKit>
41 filename = ckpt_0qnewtopt
42 restart_file = ckpt_0qnewtopt.ckpt
43 restart = no
44 checkpoint = yes
45 savestate = no
46 do_energy = yes
47 do_gradient = no
48 optimize = yes
49 write_pdb = no
50 print_mole = yes
51 print_timings = yes
52
53 SCF::compute: energy accuracy = 1.0000000e-06
54
55 integral intermediate storage = 15938 bytes
56 integral cache = 15983614 bytes
57 nuclear repulsion energy = 9.1571164826
58
59 565 integrals
60 iter 1 energy = -74.6468200605 delta = 7.47315e-01
61 565 integrals
62 iter 2 energy = -74.9403205737 delta = 2.28186e-01
63 565 integrals
64 iter 3 energy = -74.9595588686 delta = 6.73664e-02
65 565 integrals
66 iter 4 energy = -74.9606496992 delta = 1.99313e-02
67 565 integrals
68 iter 5 energy = -74.9607021278 delta = 4.63824e-03
69 565 integrals
70 iter 6 energy = -74.9607024807 delta = 3.51696e-04
71 565 integrals
72 iter 7 energy = -74.9607024819 delta = 2.28520e-05
73
74 HOMO is 1 B2 = -0.386942
75 LUMO is 4 A1 = 0.592900
76
77 total scf energy = -74.9607024819
78
79 SCF::compute: gradient accuracy = 1.0000000e-04
80
81 Total Gradient:
82 1 O 0.0000000000 0.0000000000 -0.0729842562
83 2 H -0.0120904587 -0.0000000000 0.0364921281
84 3 H 0.0120904587 -0.0000000000 0.0364921281
85
86 Max Gradient : 0.0729842562 0.0001000000 no
87 Max Displacement : 0.1100275910 0.0001000000 no
88 Gradient*Displace: 0.0116038797 0.0001000000 no
89
90 taking step of size 0.195457
91
92 CLHF: changing atomic coordinates:
93 Molecular formula: H2O
94 molecule<Molecule>: (
95 symmetry = c2v
96 unit = "angstrom"
97 { n atoms geometry }={
98 1 O [ 0.0000000000 0.0000000000 0.4275970379]
99 2 H [ 0.7743131316 0.0000000000 -0.2137985190]
100 3 H [ -0.7743131316 -0.0000000000 -0.2137985190]
101 }
102 )
103 Atomic Masses:
104 15.99491 1.00783 1.00783
105 The optimization has NOT converged.
106
107 Function Parameters:
108 value_accuracy = 1.572212e-07 (1.000000e-06)
109 gradient_accuracy = 1.572212e-05 (1.000000e-04)
110 hessian_accuracy = 0.000000e+00 (1.000000e-04)
111
112 Molecular Coordinates:
113 IntMolecularCoor Parameters:
114 update_bmat = no
115 scale_bonds = 1
116 scale_bends = 1
117 scale_tors = 1
118 scale_outs = 1
119 symmetry_tolerance = 1.000000e-05
120 simple_tolerance = 1.000000e-03
121 coordinate_tolerance = 1.000000e-07
122 have_fixed_values = 0
123 max_update_steps = 100
124 max_update_disp = 0.500000
125 have_fixed_values = 0
126
127 Molecular formula: H2O
128 molecule<Molecule>: (
129 symmetry = c2v
130 unit = "angstrom"
131 { n atoms geometry }={
132 1 O [ 0.0000000000 0.0000000000 0.4275970379]
133 2 H [ 0.7743131316 0.0000000000 -0.2137985190]
134 3 H [ -0.7743131316 -0.0000000000 -0.2137985190]
135 }
136 )
137 Atomic Masses:
138 15.99491 1.00783 1.00783
139
140 Bonds:
141 STRE s1 1.00546 1 2 O-H
142 STRE s2 1.00546 1 3 O-H
143 Bends:
144 BEND b1 100.72729 2 1 3 H-O-H
145
146 SymmMolecularCoor Parameters:
147 change_coordinates = no
148 transform_hessian = yes
149 max_kappa2 = 10.000000
150
151 GaussianBasisSet:
152 nbasis = 7
153 nshell = 4
154 nprim = 12
155 name = "STO-3G"
156 SCF Parameters:
157 maxiter = 40
158 density_reset_frequency = 10
159 level_shift = 0.000000
160
161 CLSCF Parameters:
162 charge = 0
163 ndocc = 5
164 docc = [ 3 0 1 1 ]
165
166 CPU Wall
167mpqc: 0.08 0.35
168 calc: 0.03 0.30
169 compute gradient: 0.01 0.01
170 nuc rep: 0.00 0.00
171 one electron gradient: 0.00 0.00
172 overlap gradient: 0.00 0.00
173 two electron gradient: 0.01 0.01
174 contribution: 0.01 0.00
175 start thread: 0.01 0.00
176 stop thread: 0.00 0.00
177 setup: 0.00 0.00
178 vector: 0.02 0.27
179 density: 0.00 0.00
180 evals: 0.00 0.00
181 extrap: 0.01 0.00
182 fock: 0.00 0.01
183 accum: 0.00 0.00
184 ao_gmat: 0.00 0.00
185 start thread: 0.00 0.00
186 stop thread: 0.00 0.00
187 init pmax: 0.00 0.00
188 local data: 0.00 0.00
189 setup: 0.00 0.00
190 sum: 0.00 0.00
191 symm: 0.00 0.00
192 input: 0.05 0.05
193
194 End Time: Sun Jan 9 18:49:17 2005
195
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