source: ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/hsoshf.out@ a844d8

Candidate_v1.6.1
Last change on this file since a844d8 was 398fcd, checked in by Frederik Heber <heber@…>, 8 years ago

Converted validate subfolder into autotest suite.

  • so long only for target check0.
  • Property mode set to 100644
File size: 6.0 KB
RevLine 
[398fcd]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 14:04:07 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 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
15 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
16
17 HSOSSCF::init: total charge = 0
18
19 Starting from core Hamiltonian guess
20
21 Using symmetric orthogonalization.
22 n(SO): 4 0 1 2
23 Maximum orthogonalization residual = 1.94235
24 Minimum orthogonalization residual = 0.275215
25 docc = [ 2 0 0 1 ]
26 socc = [ 1 0 1 0 ]
27
28 HSOSSCF::init: total charge = 0
29
30 Projecting guess wavefunction into the present basis set
31
32 SCF::compute: energy accuracy = 1.0000000e-06
33
34 nuclear repulsion energy = 6.0605491858
35
36 iter 1 energy = -38.1820699187 delta = 5.64824e-01
37 iter 2 energy = -38.4083575544 delta = 1.45984e-01
38 iter 3 energy = -38.4168336215 delta = 3.56591e-02
39 iter 4 energy = -38.4175716540 delta = 1.01929e-02
40 iter 5 energy = -38.4176486511 delta = 4.37691e-03
41 iter 6 energy = -38.4176552372 delta = 6.66000e-04
42 iter 7 energy = -38.4176560606 delta = 2.30956e-04
43 iter 8 energy = -38.4176560751 delta = 4.38489e-05
44 iter 9 energy = -38.4176560764 delta = 1.13693e-05
45 iter 10 energy = -38.4176560765 delta = 3.21030e-06
46
47 HOMO is 1 B1 = 0.003112
48 LUMO is 2 B2 = 0.704260
49
50 total scf energy = -38.4176560765
51
52 Projecting the guess density.
53
54 The number of electrons in the guess density = 8
55 Using symmetric orthogonalization.
56 n(SO): 14 2 5 9
57 Maximum orthogonalization residual = 4.53967
58 Minimum orthogonalization residual = 0.0225907
59 The number of electrons in the projected density = 7.9958
60
61 docc = [ 2 0 0 1 ]
62 socc = [ 1 0 1 0 ]
63
64 Molecular formula CH2
65
66 MPQC options:
67 matrixkit = <ReplSCMatrixKit>
68 filename = methods_hsoshf
69 restart_file = methods_hsoshf.ckpt
70 restart = yes
71 checkpoint = no
72 savestate = no
73 do_energy = yes
74 do_gradient = yes
75 optimize = no
76 write_pdb = no
77 print_mole = yes
78 print_timings = yes
79
80 SCF::compute: energy accuracy = 1.0000000e-08
81
82 nuclear repulsion energy = 6.0605491858
83
84 iter 1 energy = -38.8382607052 delta = 7.18094e-02
85 iter 2 energy = -38.9068437490 delta = 1.66394e-02
86 iter 3 energy = -38.9116477440 delta = 3.60591e-03
87 iter 4 energy = -38.9122675417 delta = 1.28951e-03
88 iter 5 energy = -38.9124039937 delta = 7.21310e-04
89 iter 6 energy = -38.9124129060 delta = 1.98223e-04
90 iter 7 energy = -38.9124134472 delta = 6.08712e-05
91 iter 8 energy = -38.9124134958 delta = 1.77139e-05
92 iter 9 energy = -38.9124135015 delta = 5.85094e-06
93 iter 10 energy = -38.9124135024 delta = 3.07326e-06
94 iter 11 energy = -38.9124135024 delta = 1.08501e-06
95 iter 12 energy = -38.9124135024 delta = 2.61109e-07
96 iter 13 energy = -38.9124135024 delta = 9.27811e-08
97 iter 14 energy = -38.9124135024 delta = 3.07395e-08
98
99 HOMO is 1 B1 = -0.107449
100 LUMO is 4 A1 = 0.174298
101
102 total scf energy = -38.9124135024
103
104 SCF::compute: gradient accuracy = 1.0000000e-06
105
106 Total Gradient:
107 1 C 0.0000000000 -0.0000000000 -0.0695083449
108 2 H -0.0000000000 -0.0104907699 0.0347541724
109 3 H -0.0000000000 0.0104907699 0.0347541724
110
111 Value of the MolecularEnergy: -38.9124135024
112
113
114 Gradient of the MolecularEnergy:
115 1 0.0000000000
116 2 -0.0000000000
117 3 -0.0695083449
118 4 -0.0000000000
119 5 -0.0104907699
120 6 0.0347541724
121 7 -0.0000000000
122 8 0.0104907699
123 9 0.0347541724
124
125 Function Parameters:
126 value_accuracy = 7.358347e-09 (1.000000e-08) (computed)
127 gradient_accuracy = 7.358347e-07 (1.000000e-06) (computed)
128 hessian_accuracy = 0.000000e+00 (1.000000e-04)
129
130 Molecule:
131 Molecular formula: CH2
132 molecule<Molecule>: (
133 symmetry = c2v
134 unit = "angstrom"
135 { n atoms geometry }={
136 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
137 2 H [ -0.0000000000 0.8570000000 0.5960000000]
138 3 H [ -0.0000000000 -0.8570000000 0.5960000000]
139 }
140 )
141 Atomic Masses:
142 12.00000 1.00783 1.00783
143
144 GaussianBasisSet:
145 nbasis = 30
146 nshell = 13
147 nprim = 24
148 name = "6-311G**"
149 SCF Parameters:
150 maxiter = 100
151 density_reset_frequency = 10
152 level_shift = 0.250000
153
154 HSOSSCF Parameters:
155 charge = 0.0000000000
156 ndocc = 3
157 nsocc = 2
158 docc = [ 2 0 0 1 ]
159 socc = [ 1 0 1 0 ]
160
161 CPU Wall
162mpqc: 0.99 1.02
163 calc: 0.72 0.75
164 compute gradient: 0.22 0.25
165 nuc rep: 0.00 0.00
166 one electron gradient: 0.03 0.03
167 overlap gradient: 0.01 0.01
168 two electron gradient: 0.18 0.21
169 vector: 0.50 0.50
170 density: 0.00 0.01
171 evals: 0.02 0.02
172 extrap: 0.04 0.03
173 fock: 0.41 0.42
174 start thread: 0.16 0.15
175 stop thread: 0.00 0.02
176 input: 0.27 0.26
177 vector: 0.09 0.09
178 density: 0.00 0.00
179 evals: 0.01 0.01
180 extrap: 0.01 0.01
181 fock: 0.06 0.06
182 start thread: 0.00 0.00
183 stop thread: 0.00 0.00
184
185 End Time: Sat Apr 6 14:04:08 2002
186
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