source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_ch2scf631ppgc2v.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
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n74
7 Start Time: Sun Jan 9 18:46:24 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/6-31PPg.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_ch2scf631ppgc2v
42 restart_file = basis1_ch2scf631ppgc2v.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 = 32663 bytes
57 integral cache = 31964297 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 = 5.18224
98 Minimum orthogonalization residual = 0.00766973
99 The number of electrons in the projected density = 7.99385
100
101 nuclear repulsion energy = 6.0343091106
102
103 14902 integrals
104 iter 1 energy = -38.7932889211 delta = 1.91036e-01
105 14902 integrals
106 iter 2 energy = -38.8516852366 delta = 3.80630e-02
107 14902 integrals
108 iter 3 energy = -38.8568276708 delta = 8.55811e-03
109 14902 integrals
110 iter 4 energy = -38.8576338296 delta = 3.94504e-03
111 14902 integrals
112 iter 5 energy = -38.8577231478 delta = 1.51359e-03
113 14902 integrals
114 iter 6 energy = -38.8577267122 delta = 3.21773e-04
115 14902 integrals
116 iter 7 energy = -38.8577267624 delta = 4.01986e-05
117 14902 integrals
118 iter 8 energy = -38.8577267628 delta = 4.73497e-06
119 14902 integrals
120 iter 9 energy = -38.8577267628 delta = 8.32339e-07
121 14902 integrals
122 iter 10 energy = -38.8577267628 delta = 1.73332e-07
123 14902 integrals
124 iter 11 energy = -38.8577267628 delta = 4.93904e-08
125 14902 integrals
126 iter 12 energy = -38.8577267628 delta = 1.11344e-08
127
128 HOMO is 3 A1 = -0.388083
129 LUMO is 1 B1 = 0.025005
130
131 total scf energy = -38.8577267628
132
133 SCF::compute: gradient accuracy = 1.0000000e-06
134
135 Total Gradient:
136 1 C 0.0000000000 -0.0000000000 -0.0152133913
137 2 H -0.0000000000 -0.0008362374 0.0076066956
138 3 H -0.0000000000 0.0008362374 0.0076066956
139Value of the MolecularEnergy: -38.8577267628
140
141
142 Gradient of the MolecularEnergy:
143 1 0.0117456914
144 2 -0.0088280552
145
146 Function Parameters:
147 value_accuracy = 4.578311e-09 (1.000000e-08) (computed)
148 gradient_accuracy = 4.578311e-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 = 21
194 name = "6-31++G"
195 Natural Population Analysis:
196 n atom charge ne(S) ne(P)
197 1 C -0.139144 3.611582 2.527562
198 2 H 0.069572 0.930428
199 3 H 0.069572 0.930428
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_ch2scf631ppgc2v.in" were ignored:
212 mpqc:mole:guess_wavefunction:multiplicity
213 mpqc:mole:multiplicity
214
215 CPU Wall
216mpqc: 0.21 0.22
217 NAO: 0.01 0.01
218 calc: 0.15 0.15
219 compute gradient: 0.03 0.04
220 nuc rep: 0.00 0.00
221 one electron gradient: 0.01 0.01
222 overlap gradient: 0.00 0.00
223 two electron gradient: 0.02 0.03
224 contribution: 0.01 0.02
225 start thread: 0.01 0.02
226 stop thread: 0.00 0.00
227 setup: 0.01 0.01
228 vector: 0.12 0.11
229 density: 0.01 0.00
230 evals: 0.00 0.00
231 extrap: 0.02 0.01
232 fock: 0.05 0.06
233 accum: 0.00 0.00
234 ao_gmat: 0.03 0.02
235 start thread: 0.03 0.02
236 stop thread: 0.00 0.00
237 init pmax: 0.00 0.00
238 local data: 0.01 0.00
239 setup: 0.01 0.01
240 sum: 0.00 0.00
241 symm: 0.00 0.02
242 vector: 0.03 0.02
243 density: 0.00 0.00
244 evals: 0.00 0.00
245 extrap: 0.00 0.00
246 fock: 0.01 0.01
247 accum: 0.00 0.00
248 ao_gmat: 0.00 0.00
249 start thread: 0.00 0.00
250 stop thread: 0.00 0.00
251 init pmax: 0.00 0.00
252 local data: 0.00 0.00
253 setup: 0.01 0.00
254 sum: 0.00 0.00
255 symm: 0.00 0.00
256 input: 0.04 0.05
257
258 End Time: Sun Jan 9 18:46:24 2005
259
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