source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_ch2scf321ppgsc2v.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: 8.4 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@n73
7 Start Time: Sun Jan 9 18:46:13 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/3-21PPgS.kv.
25 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
26
27 CLSCF::init: total charge = 0
28
29 docc = [ 3 0 0 1 ]
30 nbasis = 7
31
32 CLSCF::init: total charge = 0
33
34 docc = [ 3 0 0 1 ]
35 nbasis = 19
36
37 Molecular formula CH2
38
39 MPQC options:
40 matrixkit = <ReplSCMatrixKit>
41 filename = basis1_ch2scf321ppgsc2v
42 restart_file = basis1_ch2scf321ppgsc2v.ckpt
43 restart = no
44 checkpoint = no
45 savestate = no
46 do_energy = yes
47 do_gradient = yes
48 optimize = no
49 write_pdb = no
50 print_mole = yes
51 print_timings = yes
52
53
54 SCF::compute: energy accuracy = 1.0000000e-08
55
56 integral intermediate storage = 20567 bytes
57 integral cache = 31976393 bytes
58 Projecting guess wavefunction into the present basis set
59
60 SCF::compute: energy accuracy = 1.0000000e-06
61
62 integral intermediate storage = 15938 bytes
63 integral cache = 31983614 bytes
64 Starting from core Hamiltonian guess
65
66 Using symmetric orthogonalization.
67 n(basis): 4 0 1 2
68 Maximum orthogonalization residual = 1.93747
69 Minimum orthogonalization residual = 0.278081
70 nuclear repulsion energy = 6.0343091106
71
72 565 integrals
73 iter 1 energy = -38.1977830172 delta = 6.27826e-01
74 565 integrals
75 iter 2 energy = -38.3633963150 delta = 1.95266e-01
76 565 integrals
77 iter 3 energy = -38.3714867545 delta = 5.20886e-02
78 565 integrals
79 iter 4 energy = -38.3719907171 delta = 1.64021e-02
80 565 integrals
81 iter 5 energy = -38.3720025645 delta = 2.47037e-03
82 565 integrals
83 iter 6 energy = -38.3720027017 delta = 2.35177e-04
84 565 integrals
85 iter 7 energy = -38.3720027017 delta = 2.15801e-06
86
87 HOMO is 3 A1 = -0.315665
88 LUMO is 1 B1 = 0.224669
89
90 total scf energy = -38.3720027017
91
92 Projecting the guess density.
93
94 The number of electrons in the guess density = 8
95 Using symmetric orthogonalization.
96 n(basis): 10 0 3 6
97 Maximum orthogonalization residual = 4.89408
98 Minimum orthogonalization residual = 0.00900167
99 The number of electrons in the projected density = 7.9874
100
101 nuclear repulsion energy = 6.0343091106
102
103 14902 integrals
104 iter 1 energy = -38.5865144885 delta = 1.94276e-01
105 14902 integrals
106 iter 2 energy = -38.6528654196 delta = 3.89221e-02
107 14902 integrals
108 iter 3 energy = -38.6580650835 delta = 8.11838e-03
109 14901 integrals
110 iter 4 energy = -38.6588231013 delta = 3.89252e-03
111 14902 integrals
112 iter 5 energy = -38.6589226162 delta = 1.71574e-03
113 14901 integrals
114 iter 6 energy = -38.6589255732 delta = 3.06229e-04
115 14902 integrals
116 iter 7 energy = -38.6589256151 delta = 3.40517e-05
117 14902 integrals
118 iter 8 energy = -38.6589256156 delta = 4.25301e-06
119 14902 integrals
120 iter 9 energy = -38.6589256156 delta = 6.08857e-07
121 14902 integrals
122 iter 10 energy = -38.6589256156 delta = 2.26253e-07
123 14902 integrals
124 iter 11 energy = -38.6589256156 delta = 2.68302e-08
125 14902 integrals
126 iter 12 energy = -38.6589256156 delta = 1.02139e-08
127
128 HOMO is 3 A1 = -0.390358
129 LUMO is 1 B1 = 0.022310
130
131 total scf energy = -38.6589256156
132
133 SCF::compute: gradient accuracy = 1.0000000e-06
134
135 Total Gradient:
136 1 C 0.0000000000 0.0000000000 -0.0138020249
137 2 H -0.0000000000 -0.0010137628 0.0069010125
138 3 H -0.0000000000 0.0010137628 0.0069010125
139Value of the MolecularEnergy: -38.6589256156
140
141
142 Gradient of the MolecularEnergy:
143 1 0.0105787388
144 2 -0.0084405625
145
146 Function Parameters:
147 value_accuracy = 2.764090e-09 (1.000000e-08) (computed)
148 gradient_accuracy = 2.764090e-07 (1.000000e-06) (computed)
149 hessian_accuracy = 0.000000e+00 (1.000000e-04)
150
151 Molecular Coordinates:
152 IntMolecularCoor Parameters:
153 update_bmat = no
154 scale_bonds = 1.0000000000
155 scale_bends = 1.0000000000
156 scale_tors = 1.0000000000
157 scale_outs = 1.0000000000
158 symmetry_tolerance = 1.000000e-05
159 simple_tolerance = 1.000000e-03
160 coordinate_tolerance = 1.000000e-07
161 have_fixed_values = 0
162 max_update_steps = 100
163 max_update_disp = 0.500000
164 have_fixed_values = 0
165
166 Molecular formula: CH2
167 molecule<Molecule>: (
168 symmetry = c2v
169 unit = "angstrom"
170 { n atoms geometry }={
171 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
172 2 H [ -0.0000000000 0.8600000000 0.6000000000]
173 3 H [ -0.0000000000 -0.8600000000 0.6000000000]
174 }
175 )
176 Atomic Masses:
177 12.00000 1.00783 1.00783
178
179 Bonds:
180 STRE s1 1.10887 1 2 C-H
181 STRE s2 1.10887 1 3 C-H
182 Bends:
183 BEND b1 101.71203 2 1 3 H-C-H
184
185 SymmMolecularCoor Parameters:
186 change_coordinates = no
187 transform_hessian = yes
188 max_kappa2 = 10.000000
189
190 GaussianBasisSet:
191 nbasis = 19
192 nshell = 10
193 nprim = 15
194 name = "3-21++G*"
195 Natural Population Analysis:
196 n atom charge ne(S) ne(P)
197 1 C -0.122737 3.612578 2.510159
198 2 H 0.061368 0.938632
199 3 H 0.061368 0.938632
200
201 SCF Parameters:
202 maxiter = 40
203 density_reset_frequency = 10
204 level_shift = 0.000000
205
206 CLSCF Parameters:
207 charge = 0.0000000000
208 ndocc = 4
209 docc = [ 3 0 0 1 ]
210
211 The following keywords in "basis1_ch2scf321ppgsc2v.in" were ignored:
212 mpqc:mole:guess_wavefunction:multiplicity
213 mpqc:mole:multiplicity
214
215 CPU Wall
216mpqc: 0.19 0.19
217 NAO: 0.01 0.01
218 calc: 0.13 0.13
219 compute gradient: 0.02 0.02
220 nuc rep: 0.00 0.00
221 one electron gradient: 0.00 0.00
222 overlap gradient: 0.01 0.00
223 two electron gradient: 0.01 0.01
224 contribution: 0.00 0.01
225 start thread: 0.00 0.01
226 stop thread: 0.00 0.00
227 setup: 0.01 0.00
228 vector: 0.10 0.10
229 density: 0.00 0.00
230 evals: 0.00 0.00
231 extrap: 0.02 0.01
232 fock: 0.04 0.05
233 accum: 0.00 0.00
234 ao_gmat: 0.02 0.02
235 start thread: 0.02 0.02
236 stop thread: 0.00 0.00
237 init pmax: 0.00 0.00
238 local data: 0.00 0.00
239 setup: 0.00 0.01
240 sum: 0.00 0.00
241 symm: 0.02 0.02
242 vector: 0.02 0.02
243 density: 0.00 0.00
244 evals: 0.00 0.00
245 extrap: 0.00 0.00
246 fock: 0.02 0.01
247 accum: 0.00 0.00
248 ao_gmat: 0.01 0.00
249 start thread: 0.01 0.00
250 stop thread: 0.00 0.00
251 init pmax: 0.00 0.00
252 local data: 0.01 0.00
253 setup: 0.00 0.00
254 sum: 0.00 0.00
255 symm: 0.00 0.00
256 input: 0.05 0.05
257
258 End Time: Sun Jan 9 18:46:13 2005
259
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