source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/hsosscf_ch2hsoshf6311gssc2v.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: 6.9 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 13:41:52 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/6-311gSS.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 1 2
30 Maximum orthogonalization residual = 1.94235
31 Minimum orthogonalization residual = 0.275215
32 docc = [ 2 0 0 1 ]
33 socc = [ 1 0 1 0 ]
34
35 HSOSSCF::init: total charge = 0
36
37 Projecting guess wavefunction into the present basis set
38
39 SCF::compute: energy accuracy = 1.0000000e-06
40
41 nuclear repulsion energy = 6.0605491858
42
43 iter 1 energy = -38.1820699187 delta = 5.64824e-01
44 iter 2 energy = -38.4083575544 delta = 1.45984e-01
45 iter 3 energy = -38.4168336215 delta = 3.56591e-02
46 iter 4 energy = -38.4175716540 delta = 1.01929e-02
47 iter 5 energy = -38.4176486511 delta = 4.37691e-03
48 iter 6 energy = -38.4176552372 delta = 6.66000e-04
49 iter 7 energy = -38.4176560606 delta = 2.30956e-04
50 iter 8 energy = -38.4176560751 delta = 4.38489e-05
51 iter 9 energy = -38.4176560764 delta = 1.13693e-05
52 iter 10 energy = -38.4176560765 delta = 3.21030e-06
53
54 HOMO is 1 B1 = 0.003112
55 LUMO is 2 B2 = 0.704260
56
57 total scf energy = -38.4176560765
58
59 Projecting the guess density.
60
61 The number of electrons in the guess density = 8
62 Using symmetric orthogonalization.
63 n(SO): 14 2 5 9
64 Maximum orthogonalization residual = 4.53967
65 Minimum orthogonalization residual = 0.0225907
66 The number of electrons in the projected density = 7.9958
67
68 docc = [ 2 0 0 1 ]
69 socc = [ 1 0 1 0 ]
70
71 Molecular formula CH2
72
73 MPQC options:
74 matrixkit = <ReplSCMatrixKit>
75 filename = hsosscf_ch2hsoshf6311gssc2v
76 restart_file = hsosscf_ch2hsoshf6311gssc2v.ckpt
77 restart = no
78 checkpoint = no
79 savestate = no
80 do_energy = yes
81 do_gradient = yes
82 optimize = no
83 write_pdb = no
84 print_mole = yes
85 print_timings = yes
86
87 SCF::compute: energy accuracy = 1.0000000e-08
88
89 nuclear repulsion energy = 6.0605491858
90
91 iter 1 energy = -38.8382607052 delta = 7.18094e-02
92 iter 2 energy = -38.9068437490 delta = 1.66394e-02
93 iter 3 energy = -38.9116477440 delta = 3.60591e-03
94 iter 4 energy = -38.9122675417 delta = 1.28951e-03
95 iter 5 energy = -38.9124039937 delta = 7.21310e-04
96 iter 6 energy = -38.9124129060 delta = 1.98223e-04
97 iter 7 energy = -38.9124134472 delta = 6.08712e-05
98 iter 8 energy = -38.9124134958 delta = 1.77139e-05
99 iter 9 energy = -38.9124135015 delta = 5.85094e-06
100 iter 10 energy = -38.9124135024 delta = 3.07326e-06
101 iter 11 energy = -38.9124135024 delta = 1.08501e-06
102 iter 12 energy = -38.9124135024 delta = 2.61109e-07
103 iter 13 energy = -38.9124135024 delta = 9.27811e-08
104 iter 14 energy = -38.9124135024 delta = 3.07395e-08
105
106 HOMO is 1 B1 = -0.107449
107 LUMO is 4 A1 = 0.174298
108
109 total scf energy = -38.9124135024
110
111 SCF::compute: gradient accuracy = 1.0000000e-06
112
113 Total Gradient:
114 1 C 0.0000000000 -0.0000000000 -0.0695083449
115 2 H -0.0000000000 -0.0104907699 0.0347541724
116 3 H -0.0000000000 0.0104907699 0.0347541724
117
118 Value of the MolecularEnergy: -38.9124135024
119
120
121 Gradient of the MolecularEnergy:
122 1 0.0516780369
123 2 -0.0511851234
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 Molecular Coordinates:
131 IntMolecularCoor Parameters:
132 update_bmat = no
133 scale_bonds = 1.0000000000
134 scale_bends = 1.0000000000
135 scale_tors = 1.0000000000
136 scale_outs = 1.0000000000
137 symmetry_tolerance = 1.000000e-05
138 simple_tolerance = 1.000000e-03
139 coordinate_tolerance = 1.000000e-07
140 have_fixed_values = 0
141 max_update_steps = 100
142 max_update_disp = 0.500000
143 have_fixed_values = 0
144
145 Molecular formula: CH2
146 molecule<Molecule>: (
147 symmetry = c2v
148 unit = "angstrom"
149 { n atoms geometry }={
150 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
151 2 H [ -0.0000000000 0.8570000000 0.5960000000]
152 3 H [ -0.0000000000 -0.8570000000 0.5960000000]
153 }
154 )
155 Atomic Masses:
156 12.00000 1.00783 1.00783
157
158 Bonds:
159 STRE s1 1.10402 1 2 C-H
160 STRE s2 1.10402 1 3 C-H
161 Bends:
162 BEND b1 101.83746 2 1 3 H-C-H
163
164 SymmMolecularCoor Parameters:
165 change_coordinates = no
166 transform_hessian = yes
167 max_kappa2 = 10.000000
168
169 GaussianBasisSet:
170 nbasis = 30
171 nshell = 13
172 nprim = 24
173 name = "6-311G**"
174 SCF Parameters:
175 maxiter = 100
176 density_reset_frequency = 10
177 level_shift = 0.250000
178
179 HSOSSCF Parameters:
180 charge = 0.0000000000
181 ndocc = 3
182 nsocc = 2
183 docc = [ 2 0 0 1 ]
184 socc = [ 1 0 1 0 ]
185
186 CPU Wall
187mpqc: 0.96 1.02
188 calc: 0.70 0.76
189 compute gradient: 0.22 0.25
190 nuc rep: 0.00 0.00
191 one electron gradient: 0.03 0.03
192 overlap gradient: 0.01 0.01
193 two electron gradient: 0.18 0.21
194 vector: 0.48 0.50
195 density: 0.01 0.01
196 evals: 0.02 0.02
197 extrap: 0.03 0.03
198 fock: 0.40 0.42
199 start thread: 0.15 0.15
200 stop thread: 0.00 0.02
201 input: 0.26 0.26
202 vector: 0.09 0.09
203 density: 0.00 0.00
204 evals: 0.02 0.01
205 extrap: 0.01 0.01
206 fock: 0.05 0.05
207 start thread: 0.00 0.00
208 stop thread: 0.00 0.00
209
210 End Time: Sat Apr 6 13:41:53 2002
211
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