source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_ch2scfaugccpvqzc2v.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: 8.5 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@n68
7 Start Time: Sun Jan 9 18:46:19 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/aug-cc-pvqz.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 = 172
36
37 Molecular formula CH2
38
39 MPQC options:
40 matrixkit = <ReplSCMatrixKit>
41 filename = basis1_ch2scfaugccpvqzc2v
42 restart_file = basis1_ch2scfaugccpvqzc2v.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 = 3587440 bytes
57 integral cache = 28174512 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): 61 27 35 49
97 Maximum orthogonalization residual = 7.79653
98 Minimum orthogonalization residual = 4.55882e-05
99 The number of electrons in the projected density = 7.99825
100
101 nuclear repulsion energy = 6.0343091106
102
103 61433219 integrals
104 iter 1 energy = -38.7889777776 delta = 1.90551e-02
105 61566863 integrals
106 iter 2 energy = -38.8889699939 delta = 4.41178e-03
107 61548729 integrals
108 iter 3 energy = -38.8944162486 delta = 1.07906e-03
109 61569756 integrals
110 iter 4 energy = -38.8952302053 delta = 3.81295e-04
111 61542404 integrals
112 iter 5 energy = -38.8953536876 delta = 1.92764e-04
113 61570362 integrals
114 iter 6 energy = -38.8953594340 delta = 3.72927e-05
115 61540995 integrals
116 iter 7 energy = -38.8953597196 delta = 7.05548e-06
117 61570385 integrals
118 iter 8 energy = -38.8953597366 delta = 1.78248e-06
119 61537053 integrals
120 iter 9 energy = -38.8953597370 delta = 2.53711e-07
121 61570388 integrals
122 iter 10 energy = -38.8953597370 delta = 3.91833e-08
123
124 HOMO is 3 A1 = -0.397210
125 LUMO is 1 B1 = 0.023560
126
127 total scf energy = -38.8953597370
128
129 SCF::compute: gradient accuracy = 1.0000000e-06
130
131 Total Gradient:
132 1 C 0.0000000000 -0.0000000000 -0.0137178995
133 2 H -0.0000000000 0.0048454928 0.0068589497
134 3 H -0.0000000000 -0.0048454928 0.0068589497
135Value of the MolecularEnergy: -38.8953597370
136
137
138 Gradient of the MolecularEnergy:
139 1 0.0122875750
140 2 0.0015111042
141
142 Function Parameters:
143 value_accuracy = 4.184960e-09 (1.000000e-08) (computed)
144 gradient_accuracy = 4.184960e-07 (1.000000e-06) (computed)
145 hessian_accuracy = 0.000000e+00 (1.000000e-04)
146
147 Molecular Coordinates:
148 IntMolecularCoor Parameters:
149 update_bmat = no
150 scale_bonds = 1.0000000000
151 scale_bends = 1.0000000000
152 scale_tors = 1.0000000000
153 scale_outs = 1.0000000000
154 symmetry_tolerance = 1.000000e-05
155 simple_tolerance = 1.000000e-03
156 coordinate_tolerance = 1.000000e-07
157 have_fixed_values = 0
158 max_update_steps = 100
159 max_update_disp = 0.500000
160 have_fixed_values = 0
161
162 Molecular formula: CH2
163 molecule<Molecule>: (
164 symmetry = c2v
165 unit = "angstrom"
166 { n atoms geometry }={
167 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
168 2 H [ -0.0000000000 0.8600000000 0.6000000000]
169 3 H [ -0.0000000000 -0.8600000000 0.6000000000]
170 }
171 )
172 Atomic Masses:
173 12.00000 1.00783 1.00783
174
175 Bonds:
176 STRE s1 1.10887 1 2 C-H
177 STRE s2 1.10887 1 3 C-H
178 Bends:
179 BEND b1 101.71203 2 1 3 H-C-H
180
181 SymmMolecularCoor Parameters:
182 change_coordinates = no
183 transform_hessian = yes
184 max_kappa2 = 10.000000
185
186 GaussianBasisSet:
187 nbasis = 172
188 nshell = 47
189 nprim = 61
190 name = "aug-cc-pVQZ"
191 Natural Population Analysis:
192 n atom charge ne(S) ne(P) ne(D) ne(F) ne(G)
193 1 C -0.090610 3.603526 2.470012 0.016761 0.000196 0.000116
194 2 H 0.045305 0.949991 0.003530 0.000802 0.000372
195 3 H 0.045305 0.949991 0.003530 0.000802 0.000372
196
197 SCF Parameters:
198 maxiter = 40
199 density_reset_frequency = 10
200 level_shift = 0.000000
201
202 CLSCF Parameters:
203 charge = 0.0000000000
204 ndocc = 4
205 docc = [ 3 0 0 1 ]
206
207 The following keywords in "basis1_ch2scfaugccpvqzc2v.in" were ignored:
208 mpqc:mole:guess_wavefunction:multiplicity
209 mpqc:mole:multiplicity
210
211 CPU Wall
212mpqc: 202.41 202.43
213 NAO: 0.46 0.45
214 calc: 201.88 201.89
215 compute gradient: 56.27 56.27
216 nuc rep: 0.00 0.00
217 one electron gradient: 0.58 0.59
218 overlap gradient: 0.19 0.19
219 two electron gradient: 55.50 55.49
220 contribution: 53.77 53.77
221 start thread: 53.76 53.76
222 stop thread: 0.00 0.00
223 setup: 1.73 1.73
224 vector: 145.61 145.61
225 density: 0.00 0.02
226 evals: 0.10 0.08
227 extrap: 0.04 0.06
228 fock: 145.02 145.02
229 accum: 0.00 0.00
230 ao_gmat: 144.08 144.08
231 start thread: 144.08 144.07
232 stop thread: 0.00 0.00
233 init pmax: 0.00 0.00
234 local data: 0.10 0.09
235 setup: 0.34 0.34
236 sum: 0.00 0.00
237 symm: 0.41 0.44
238 vector: 0.03 0.02
239 density: 0.00 0.00
240 evals: 0.00 0.00
241 extrap: 0.00 0.00
242 fock: 0.02 0.01
243 accum: 0.00 0.00
244 ao_gmat: 0.00 0.00
245 start thread: 0.00 0.00
246 stop thread: 0.00 0.00
247 init pmax: 0.00 0.00
248 local data: 0.00 0.00
249 setup: 0.02 0.00
250 sum: 0.00 0.00
251 symm: 0.00 0.00
252 input: 0.07 0.09
253
254 End Time: Sun Jan 9 18:49:41 2005
255
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