source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_hclscfpc2c2v.out

Candidate_v1.6.1
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: 8.0 KB
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1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n99
7 Start Time: Sun Jan 9 18:48:01 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 1 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 0 coordinates
22 found 1 variable coordinates
23 found 0 constant coordinates
24 Reading file /home/cljanss/src/SC/lib/basis/pc-2.kv.
25 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
26
27 CLSCF::init: total charge = 0
28
29 Starting from core Hamiltonian guess
30
31 Using symmetric orthogonalization.
32 n(basis): 6 0 2 2
33 Maximum orthogonalization residual = 1.70692
34 Minimum orthogonalization residual = 0.34449
35 docc = [ 5 0 2 2 ]
36 nbasis = 10
37
38 CLSCF::init: total charge = 0
39
40 Projecting guess wavefunction into the present basis set
41
42 SCF::compute: energy accuracy = 1.0000000e-06
43
44 integral intermediate storage = 15938 bytes
45 integral cache = 31983182 bytes
46 nuclear repulsion energy = 7.1815214925
47
48 2662 integrals
49 iter 1 energy = -455.0232590066 delta = 8.54197e-01
50 2645 integrals
51 iter 2 energy = -455.1281983259 delta = 1.16645e-01
52 2662 integrals
53 iter 3 energy = -455.1328904425 delta = 2.63318e-02
54 2661 integrals
55 iter 4 energy = -455.1329545112 delta = 3.03869e-03
56 2662 integrals
57 iter 5 energy = -455.1329555818 delta = 1.87396e-04
58 2662 integrals
59 iter 6 energy = -455.1329555821 delta = 6.71550e-06
60
61 HOMO is 2 B2 = -0.424948
62 LUMO is 6 A1 = 0.419837
63
64 total scf energy = -455.1329555821
65
66 Projecting the guess density.
67
68 The number of electrons in the guess density = 18
69 Using symmetric orthogonalization.
70 n(basis): 22 4 11 11
71 Maximum orthogonalization residual = 3.97929
72 Minimum orthogonalization residual = 0.0100223
73 The number of electrons in the projected density = 17.974
74
75 docc = [ 5 0 2 2 ]
76 nbasis = 48
77
78 Molecular formula HCl
79
80 MPQC options:
81 matrixkit = <ReplSCMatrixKit>
82 filename = basis2_hclscfpc2c2v
83 restart_file = basis2_hclscfpc2c2v.ckpt
84 restart = no
85 checkpoint = no
86 savestate = no
87 do_energy = yes
88 do_gradient = yes
89 optimize = no
90 write_pdb = no
91 print_mole = yes
92 print_timings = yes
93
94
95 SCF::compute: energy accuracy = 1.0000000e-08
96
97 integral intermediate storage = 779267 bytes
98 integral cache = 31201917 bytes
99 nuclear repulsion energy = 7.1815214925
100
101 765212 integrals
102 iter 1 energy = -459.7793439166 delta = 1.57243e-01
103 783881 integrals
104 iter 2 energy = -460.0908247393 delta = 2.92868e-02
105 778500 integrals
106 iter 3 energy = -460.1007130900 delta = 7.65538e-03
107 784854 integrals
108 iter 4 energy = -460.1015212155 delta = 1.52984e-03
109 781541 integrals
110 iter 5 energy = -460.1016199132 delta = 7.12622e-04
111 784854 integrals
112 iter 6 energy = -460.1016231806 delta = 7.10151e-05
113 783789 integrals
114 iter 7 energy = -460.1016237797 delta = 4.34418e-05
115 784854 integrals
116 iter 8 energy = -460.1016237851 delta = 3.54873e-06
117 782602 integrals
118 iter 9 energy = -460.1016237867 delta = 1.83483e-06
119 780639 integrals
120 iter 10 energy = -460.1016237869 delta = 6.07114e-07
121 784854 integrals
122 iter 11 energy = -460.1016237869 delta = 1.84752e-07
123 776975 integrals
124 iter 12 energy = -460.1016237869 delta = 2.28631e-08
125
126 HOMO is 2 B1 = -0.477162
127 LUMO is 6 A1 = 0.107627
128
129 total scf energy = -460.1016237869
130
131 SCF::compute: gradient accuracy = 1.0000000e-06
132
133 Total Gradient:
134 1 H 0.0000000000 0.0000000000 -0.0091271590
135 2 Cl 0.0000000000 0.0000000000 0.0091271590
136Value of the MolecularEnergy: -460.1016237869
137
138
139 Gradient of the MolecularEnergy:
140 1 -0.0091271590
141
142 Function Parameters:
143 value_accuracy = 2.493493e-09 (1.000000e-08) (computed)
144 gradient_accuracy = 2.493493e-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: HCl
163 molecule<Molecule>: (
164 symmetry = c2v
165 unit = "angstrom"
166 { n atoms geometry }={
167 1 H [ 0.0000000000 0.0000000000 0.6263305932]
168 2 Cl [ 0.0000000000 0.0000000000 -0.6263305932]
169 }
170 )
171 Atomic Masses:
172 1.00783 34.96885
173
174 Bonds:
175 STRE s1 1.25266 1 2 H-Cl
176
177 SymmMolecularCoor Parameters:
178 change_coordinates = no
179 transform_hessian = yes
180 max_kappa2 = 10.000000
181
182 GaussianBasisSet:
183 nbasis = 48
184 nshell = 18
185 nprim = 54
186 name = "pc-2"
187 Natural Population Analysis:
188 n atom charge ne(S) ne(P) ne(D) ne(F)
189 1 H 0.245346 0.747937 0.006457 0.000261
190 2 Cl -0.245346 5.882709 11.343929 0.017594 0.001115
191
192 SCF Parameters:
193 maxiter = 40
194 density_reset_frequency = 10
195 level_shift = 0.000000
196
197 CLSCF Parameters:
198 charge = 0.0000000000
199 ndocc = 9
200 docc = [ 5 0 2 2 ]
201
202 The following keywords in "basis2_hclscfpc2c2v.in" were ignored:
203 mpqc:mole:guess_wavefunction:multiplicity
204 mpqc:mole:multiplicity
205
206 CPU Wall
207mpqc: 3.68 3.67
208 NAO: 0.04 0.04
209 calc: 3.52 3.52
210 compute gradient: 1.45 1.45
211 nuc rep: 0.00 0.00
212 one electron gradient: 0.03 0.03
213 overlap gradient: 0.01 0.01
214 two electron gradient: 1.41 1.40
215 contribution: 1.13 1.13
216 start thread: 1.12 1.13
217 stop thread: 0.00 0.00
218 setup: 0.28 0.28
219 vector: 2.07 2.07
220 density: 0.01 0.00
221 evals: 0.02 0.01
222 extrap: 0.01 0.01
223 fock: 1.98 1.99
224 accum: 0.00 0.00
225 ao_gmat: 1.85 1.86
226 start thread: 1.85 1.86
227 stop thread: 0.00 0.00
228 init pmax: 0.00 0.00
229 local data: 0.01 0.01
230 setup: 0.05 0.05
231 sum: 0.00 0.00
232 symm: 0.07 0.06
233 input: 0.12 0.12
234 vector: 0.02 0.02
235 density: 0.01 0.00
236 evals: 0.00 0.00
237 extrap: 0.00 0.00
238 fock: 0.01 0.01
239 accum: 0.00 0.00
240 ao_gmat: 0.00 0.00
241 start thread: 0.00 0.00
242 stop thread: 0.00 0.00
243 init pmax: 0.00 0.00
244 local data: 0.00 0.00
245 setup: 0.00 0.00
246 sum: 0.00 0.00
247 symm: 0.01 0.00
248
249 End Time: Sun Jan 9 18:48:04 2005
250
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