source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/symm2_c2h2scfccpv5zd2h.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: 9.1 KB
Line 
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: Sun Apr 7 03:31:29 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 8 coordinates.
16 Forming optimization coordinates:
17 SymmMolecularCoor::form_variable_coordinates()
18 expected 6 coordinates
19 found 2 variable coordinates
20 found 0 constant coordinates
21 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/cc-pv5z.kv.
22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
23
24 CLSCF::init: total charge = 0
25
26 Starting from core Hamiltonian guess
27
28 Using symmetric orthogonalization.
29 n(SO): 4 0 1 1 0 4 1 1
30 Maximum orthogonalization residual = 2.07122
31 Minimum orthogonalization residual = 0.115954
32 docc = [ 3 0 0 0 0 2 1 1 ]
33 nbasis = 12
34
35 CLSCF::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 integral intermediate storage = 52090 bytes
42 integral cache = 31946662 bytes
43 nuclear repulsion energy = 25.3653876497
44
45 2503 integrals
46 iter 1 energy = -75.7984057530 delta = 4.66360e-01
47 2552 integrals
48 iter 2 energy = -75.8545168491 delta = 5.32176e-02
49 2501 integrals
50 iter 3 energy = -75.8559619467 delta = 1.03700e-02
51 2557 integrals
52 iter 4 energy = -75.8559903565 delta = 1.63522e-03
53 2558 integrals
54 iter 5 energy = -75.8559904608 delta = 9.35105e-05
55 2559 integrals
56 iter 6 energy = -75.8559904689 delta = 4.30256e-06
57
58 HOMO is 1 B2u = -0.366169
59 LUMO is 1 B2g = 0.414674
60
61 total scf energy = -75.8559904689
62
63 Projecting the guess density.
64
65 The number of electrons in the guess density = 14
66 Using symmetric orthogonalization.
67 n(SO): 56 20 35 35 20 56 35 35
68 Maximum orthogonalization residual = 7.6408
69 Minimum orthogonalization residual = 6.19719e-06
70 The number of electrons in the projected density = 13.9973
71
72 docc = [ 3 0 0 0 0 2 1 1 ]
73 nbasis = 292
74
75 Molecular formula C2H2
76
77 MPQC options:
78 matrixkit = <ReplSCMatrixKit>
79 filename = symm2_c2h2scfccpv5zd2h
80 restart_file = symm2_c2h2scfccpv5zd2h.ckpt
81 restart = no
82 checkpoint = no
83 savestate = no
84 do_energy = yes
85 do_gradient = yes
86 optimize = no
87 write_pdb = no
88 print_mole = yes
89 print_timings = yes
90
91 SCF::compute: energy accuracy = 1.0000000e-08
92
93 integral intermediate storage = 26985002 bytes
94 integral cache = 4330550 bytes
95 nuclear repulsion energy = 25.3653876497
96
97 422874118 integrals
98 iter 1 energy = -76.6713545816 delta = 1.40742e-02
99 424021384 integrals
100 iter 2 energy = -76.8468207887 delta = 7.24674e-03
101 432165278 integrals
102 iter 3 energy = -76.8545203313 delta = 5.87659e-04
103 418709794 integrals
104 iter 4 energy = -76.8554285874 delta = 1.51828e-04
105 414873988 integrals
106 iter 5 energy = -76.8555615368 delta = 6.91563e-05
107 443894706 integrals
108 iter 6 energy = -76.8555645713 delta = 9.22797e-06
109 422706379 integrals
110 iter 7 energy = -76.8555649874 delta = 4.59278e-06
111 449672548 integrals
112 iter 8 energy = -76.8555649900 delta = 3.98812e-07
113 423291797 integrals
114 iter 9 energy = -76.8555649902 delta = 1.18466e-07
115 453626976 integrals
116 iter 10 energy = -76.8555649902 delta = 1.44930e-08
117
118 HOMO is 1 B2u = -0.420763
119 LUMO is 3 B1u = 0.104172
120
121 total scf energy = -76.8555649902
122
123 SCF::compute: gradient accuracy = 1.0000000e-06
124
125 Total Gradient:
126 1 H 0.0000000000 0.0000000000 0.0131072035
127 2 C 0.0000000000 0.0000000000 -0.0622734477
128 3 C 0.0000000000 0.0000000000 0.0622734477
129 4 H 0.0000000000 0.0000000000 -0.0131072035
130
131 Value of the MolecularEnergy: -76.8555649902
132
133
134 Gradient of the MolecularEnergy:
135 1 -0.0478729882
136 2 -0.0216585811
137
138 Function Parameters:
139 value_accuracy = 3.147052e-09 (1.000000e-08) (computed)
140 gradient_accuracy = 3.147052e-07 (1.000000e-06) (computed)
141 hessian_accuracy = 0.000000e+00 (1.000000e-04)
142
143 Molecular Coordinates:
144 IntMolecularCoor Parameters:
145 update_bmat = no
146 scale_bonds = 1.0000000000
147 scale_bends = 1.0000000000
148 scale_tors = 1.0000000000
149 scale_outs = 1.0000000000
150 symmetry_tolerance = 1.000000e-05
151 simple_tolerance = 1.000000e-03
152 coordinate_tolerance = 1.000000e-07
153 have_fixed_values = 0
154 max_update_steps = 100
155 max_update_disp = 0.500000
156 have_fixed_values = 0
157
158 Molecular formula: C2H2
159 molecule<Molecule>: (
160 symmetry = d2h
161 unit = "angstrom"
162 { n atoms geometry }={
163 1 H [ 0.0000000000 0.0000000000 1.6500000000]
164 2 C [ 0.0000000000 0.0000000000 0.5800000000]
165 3 C [ 0.0000000000 0.0000000000 -0.5800000000]
166 4 H [ 0.0000000000 0.0000000000 -1.6500000000]
167 }
168 )
169 Atomic Masses:
170 1.00783 12.00000 12.00000 1.00783
171
172 Bonds:
173 STRE s1 1.07000 1 2 H-C
174 STRE s2 1.16000 2 3 C-C
175 STRE s3 1.07000 3 4 C-H
176 Bends:
177 LINIP b1 0.00000 1 2 3 H-C-C
178 LINOP b2 0.00000 1 2 3 H-C-C
179 LINIP b3 0.00000 2 3 4 C-C-H
180 LINOP b4 0.00000 2 3 4 C-C-H
181 Torsions:
182 STOR st1 -0.00000 1 2 3 4 H-C-C-H
183
184 SymmMolecularCoor Parameters:
185 change_coordinates = no
186 transform_hessian = yes
187 max_kappa2 = 10.000000
188
189 GaussianBasisSet:
190 nbasis = 292
191 nshell = 70
192 nprim = 100
193 name = "cc-pV5Z"
194 Natural Population Analysis:
195 n atom charge ne(S) ne(P) ne(D) ne(F) ne(G) ne(H)
196 1 H 0.226845 0.771231 0.001074 0.000586 0.000262 0.000002
197 2 C -0.226845 2.992184 3.221260 0.006072 0.006525 0.000360 0.000444
198 3 C -0.226845 2.992184 3.221260 0.006072 0.006525 0.000360 0.000444
199 4 H 0.226845 0.771231 0.001074 0.000586 0.000262 0.000002
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 = 7
209 docc = [ 3 0 0 0 0 2 1 1 ]
210
211 The following keywords in "symm2_c2h2scfccpv5zd2h.in" were ignored:
212 mpqc:mole:guess_wavefunction:multiplicity
213 mpqc:mole:multiplicity
214
215 CPU Wall
216mpqc: 4811.28 5653.23
217 NAO: 6.24 6.29
218 calc: 4800.14 5641.68
219 compute gradient: 1764.61 2150.73
220 nuc rep: 0.00 0.00
221 one electron gradient: 15.78 15.83
222 overlap gradient: 3.25 3.33
223 two electron gradient: 1745.58 2131.56
224 contribution: 1652.87 2038.25
225 start thread: 1652.82 1733.96
226 stop thread: 0.00 304.25
227 setup: 92.71 93.31
228 vector: 3035.53 3490.95
229 density: 0.06 0.07
230 evals: 0.37 0.35
231 extrap: 0.27 0.29
232 fock: 3026.73 3482.16
233 accum: 0.00 0.00
234 ao_gmat: 3004.93 3460.31
235 start thread: 3004.88 3124.14
236 stop thread: 0.00 336.00
237 init pmax: 0.03 0.03
238 local data: 0.21 0.24
239 setup: 9.66 9.70
240 sum: 0.00 0.00
241 symm: 10.78 10.81
242 input: 4.89 4.89
243 vector: 0.08 0.08
244 density: 0.00 0.00
245 evals: 0.01 0.01
246 extrap: 0.00 0.01
247 fock: 0.06 0.05
248 accum: 0.00 0.00
249 ao_gmat: 0.02 0.01
250 start thread: 0.02 0.01
251 stop thread: 0.00 0.00
252 init pmax: 0.01 0.00
253 local data: 0.00 0.00
254 setup: 0.01 0.02
255 sum: 0.00 0.00
256 symm: 0.02 0.02
257
258 End Time: Sun Apr 7 05:05:42 2002
259
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