source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/ckpt_1qnewtopt.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: 5.5 KB
RevLine 
[0b990d]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 18:50:31 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 Using symmetric orthogonalization.
18 n(basis): 4 0 2 1
19 Maximum orthogonalization residual = 1.88345
20 Minimum orthogonalization residual = 0.373661
21
22 Restored <Optimize> from ckpt_0qnewtopt.ckpt
23
24 Molecular formula H2O
25
26 MPQC options:
27 matrixkit = <ReplSCMatrixKit>
28 filename = ckpt_1qnewtopt
29 restart_file = ckpt_0qnewtopt.ckpt
30 restart = yes
31 checkpoint = yes
32 savestate = no
33 do_energy = yes
34 do_gradient = no
35 optimize = yes
36 write_pdb = no
37 print_mole = yes
38 print_timings = yes
39
40 SCF::compute: energy accuracy = 3.0070108e-06
41
42 integral intermediate storage = 15938 bytes
43 integral cache = 15983614 bytes
44 nuclear repulsion energy = 8.7625686460
45
46 565 integrals
47 iter 1 energy = -74.9600557449 delta = 7.67347e-01
48 565 integrals
49 iter 2 energy = -74.9645681481 delta = 3.09347e-02
50 565 integrals
51 iter 3 energy = -74.9652130525 delta = 1.26253e-02
52 565 integrals
53 iter 4 energy = -74.9652938464 delta = 5.66900e-03
54 565 integrals
55 iter 5 energy = -74.9652956217 delta = 7.28193e-04
56 565 integrals
57 iter 6 energy = -74.9652956526 delta = 9.96747e-05
58
59 HOMO is 1 B2 = -0.391460
60 LUMO is 4 A1 = 0.565640
61
62 total scf energy = -74.9652956526
63
64 SCF::compute: gradient accuracy = 3.0070108e-04
65
66 Total Gradient:
67 1 O 0.0000000000 0.0000000000 0.0189281475
68 2 H 0.0161925632 -0.0000000000 -0.0094640738
69 3 H -0.0161925632 -0.0000000000 -0.0094640738
70
71 Max Gradient : 0.0189281475 0.0001000000 no
72 Max Displacement : 0.0462248288 0.0001000000 no
73 Gradient*Displace: 0.0014817502 0.0001000000 no
74
75 taking step of size 0.058908
76
77 CLHF: changing atomic coordinates:
78 Molecular formula: H2O
79 molecule<Molecule>: (
80 symmetry = c2v
81 unit = "angstrom"
82 { n atoms geometry }={
83 1 O [ 0.0000000000 0.0000000000 0.4278812080]
84 2 H [ 0.7498520039 0.0000000000 -0.2139406040]
85 3 H [ -0.7498520039 -0.0000000000 -0.2139406040]
86 }
87 )
88 Atomic Masses:
89 15.99491 1.00783 1.00783
90 The optimization has NOT converged.
91
92 Function Parameters:
93 value_accuracy = 5.103982e-07 (3.007011e-06)
94 gradient_accuracy = 5.103982e-05 (3.007011e-04)
95 hessian_accuracy = 0.000000e+00 (1.000000e-04)
96
97 Molecular Coordinates:
98 IntMolecularCoor Parameters:
99 update_bmat = no
100 scale_bonds = 1
101 scale_bends = 1
102 scale_tors = 1
103 scale_outs = 1
104 symmetry_tolerance = 1.000000e-05
105 simple_tolerance = 1.000000e-03
106 coordinate_tolerance = 1.000000e-07
107 have_fixed_values = 0
108 max_update_steps = 100
109 max_update_disp = 0.500000
110 have_fixed_values = 0
111
112 Molecular formula: H2O
113 molecule<Molecule>: (
114 symmetry = c2v
115 unit = "angstrom"
116 { n atoms geometry }={
117 1 O [ 0.0000000000 0.0000000000 0.4278812080]
118 2 H [ 0.7498520039 0.0000000000 -0.2139406040]
119 3 H [ -0.7498520039 -0.0000000000 -0.2139406040]
120 }
121 )
122 Atomic Masses:
123 15.99491 1.00783 1.00783
124
125 Bonds:
126 STRE s1 0.98702 1 2 O-H
127 STRE s2 0.98702 1 3 O-H
128 Bends:
129 BEND b1 98.87749 2 1 3 H-O-H
130
131 SymmMolecularCoor Parameters:
132 change_coordinates = no
133 transform_hessian = yes
134 max_kappa2 = 10.000000
135
136 GaussianBasisSet:
137 nbasis = 7
138 nshell = 4
139 nprim = 12
140 name = "STO-3G"
141 SCF Parameters:
142 maxiter = 40
143 density_reset_frequency = 10
144 level_shift = 0.000000
145
146 CLSCF Parameters:
147 charge = 0
148 ndocc = 5
149 docc = [ 3 0 1 1 ]
150
151 CPU Wall
152mpqc: 0.06 0.08
153 calc: 0.03 0.05
154 compute gradient: 0.01 0.01
155 nuc rep: 0.00 0.00
156 one electron gradient: 0.00 0.00
157 overlap gradient: 0.00 0.00
158 two electron gradient: 0.01 0.01
159 contribution: 0.00 0.00
160 start thread: 0.00 0.00
161 stop thread: 0.00 0.00
162 setup: 0.01 0.00
163 vector: 0.02 0.04
164 density: 0.01 0.00
165 evals: 0.00 0.00
166 extrap: 0.00 0.00
167 fock: 0.00 0.01
168 accum: 0.00 0.00
169 ao_gmat: 0.00 0.00
170 start thread: 0.00 0.00
171 stop thread: 0.00 0.00
172 init pmax: 0.00 0.00
173 local data: 0.00 0.00
174 setup: 0.00 0.00
175 sum: 0.00 0.00
176 symm: 0.00 0.00
177 input: 0.03 0.03
178
179 End Time: Sun Jan 9 18:50:31 2005
180
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