source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/symm3_c2h2cl2f2_ci_scfsto3gauto.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: 10.6 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@n102
7 Start Time: Sun Jan 9 18:54:39 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 Molecule: setting point group to ci
18
19 IntCoorGen: generated 33 coordinates.
20 Forming optimization coordinates:
21 SymmMolecularCoor::form_variable_coordinates()
22 expected 18 coordinates
23 found 6 variable coordinates
24 found 0 constant coordinates
25 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
26 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
27
28 CLSCF::init: total charge = 0
29
30 Starting from core Hamiltonian guess
31
32 Using symmetric orthogonalization.
33 n(basis): 20 20
34 Maximum orthogonalization residual = 2.77673
35 Minimum orthogonalization residual = 0.0560107
36 docc = [ 17 16 ]
37 nbasis = 40
38
39 CLSCF::init: total charge = 0
40
41 Using symmetric orthogonalization.
42 n(basis): 20 20
43 Maximum orthogonalization residual = 2.77673
44 Minimum orthogonalization residual = 0.0560107
45 Using guess wavefunction as starting vector
46
47 SCF::compute: energy accuracy = 1.0000000e-06
48
49 integral intermediate storage = 137120 bytes
50 integral cache = 31849760 bytes
51 nuclear repulsion energy = 490.4089751480
52
53 139133 integrals
54 iter 1 energy = -1178.0131250848 delta = 4.07502e-01
55 151402 integrals
56 iter 2 energy = -1178.7799966997 delta = 8.90178e-02
57 135697 integrals
58 iter 3 energy = -1178.8127038249 delta = 2.11682e-02
59 162406 integrals
60 iter 4 energy = -1178.8134597206 delta = 3.53402e-03
61 132818 integrals
62 iter 5 energy = -1178.8134719926 delta = 3.86554e-04
63 167071 integrals
64 iter 6 energy = -1178.8134724500 delta = 7.24968e-05
65 139358 integrals
66 iter 7 energy = -1178.8134725324 delta = 2.84805e-05
67 169203 integrals
68 iter 8 energy = -1178.8134725016 delta = 2.65532e-06
69
70 HOMO is 17 Ag = -0.278027
71 LUMO is 17 Au = 0.534310
72
73 total scf energy = -1178.8134725016
74
75 docc = [ 17 16 ]
76 nbasis = 40
77
78 Molecular formula C2H2Cl2F2
79
80 MPQC options:
81 matrixkit = <ReplSCMatrixKit>
82 filename = symm3_c2h2cl2f2_ci_scfsto3gauto
83 restart_file = symm3_c2h2cl2f2_ci_scfsto3gauto.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 = 137120 bytes
98 integral cache = 31849760 bytes
99 nuclear repulsion energy = 490.4089751480
100
101 140684 integrals
102 iter 1 energy = -1178.8134102872 delta = 4.22952e-01
103 168051 integrals
104 iter 2 energy = -1178.8134724733 delta = 2.45399e-05
105 143731 integrals
106 iter 3 energy = -1178.8134724858 delta = 1.04666e-05
107 137915 integrals
108 iter 4 energy = -1178.8134724794 delta = 4.81881e-06
109 169203 integrals
110 iter 5 energy = -1178.8134724994 delta = 2.27179e-06
111 145874 integrals
112 iter 6 energy = -1178.8134724991 delta = 1.79676e-06
113 151917 integrals
114 iter 7 energy = -1178.8134724996 delta = 5.25373e-06
115
116 HOMO is 17 Ag = -0.278027
117 LUMO is 17 Au = 0.534310
118
119 total scf energy = -1178.8134724996
120
121 SCF::compute: gradient accuracy = 1.0000000e-06
122
123 Total Gradient:
124 1 C -0.9334170748 -1.2988204883 -1.3107848867
125 2 C 0.9334170748 1.2988204883 1.3107848867
126 3 H -0.0530334794 -0.0495036142 -0.0370735586
127 4 Cl 0.8956266977 1.1503025087 2.1958640035
128 5 F 0.1999178754 0.2822111568 -0.7664240453
129 6 H 0.0530334794 0.0495036142 0.0370735586
130 7 Cl -0.8956266977 -1.1503025087 -2.1958640035
131 8 F -0.1999178753 -0.2822111568 0.7664240453
132Value of the MolecularEnergy: -1178.8134724996
133
134
135 Gradient of the MolecularEnergy:
136 1 0.5133346706
137 2 1.0983959849
138 3 -1.7097870349
139 4 -0.4986889125
140 5 1.1626662483
141 6 -0.4116981711
142
143 Function Parameters:
144 value_accuracy = 5.992376e-09 (1.000000e-08) (computed)
145 gradient_accuracy = 5.992376e-07 (1.000000e-06) (computed)
146 hessian_accuracy = 0.000000e+00 (1.000000e-04)
147
148 Molecular Coordinates:
149 IntMolecularCoor Parameters:
150 update_bmat = no
151 scale_bonds = 1.0000000000
152 scale_bends = 1.0000000000
153 scale_tors = 1.0000000000
154 scale_outs = 1.0000000000
155 symmetry_tolerance = 1.000000e-05
156 simple_tolerance = 1.000000e-03
157 coordinate_tolerance = 1.000000e-07
158 have_fixed_values = 0
159 max_update_steps = 100
160 max_update_disp = 0.500000
161 have_fixed_values = 0
162
163 Molecular formula: C2H2Cl2F2
164 molecule<Molecule>: (
165 symmetry = ci
166 unit = "angstrom"
167 { n atoms geometry }={
168 1 C [ -0.7649739588 -0.0000000251 -0.0000000000]
169 2 C [ 0.7649739588 0.0000000251 0.0000000000]
170 3 H [ -1.1648059741 1.0275867189 -0.0000000000]
171 4 Cl [ -1.1648059586 -0.5137883349 -0.8899130700]
172 5 F [ -1.1648059586 -0.5137883349 0.8899130700]
173 6 H [ 1.1648059741 -1.0275867189 0.0000000000]
174 7 Cl [ 1.1648059586 0.5137883349 0.8899130700]
175 8 F [ 1.1648059586 0.5137883349 -0.8899130700]
176 }
177 )
178 Atomic Masses:
179 12.00000 12.00000 1.00783 34.96885 18.99840
180 1.00783 34.96885 18.99840
181
182 Bonds:
183 STRE s1 1.52995 1 2 C-C
184 STRE s2 1.10263 1 3 C-H
185 STRE s3 1.10263 1 4 C-Cl
186 STRE s4 1.10263 1 5 C-F
187 STRE s5 1.77983 4 5 Cl-F
188 STRE s6 1.10263 2 6 C-H
189 STRE s7 1.10263 2 7 C-Cl
190 STRE s8 1.10263 2 8 C-F
191 STRE s9 1.77983 7 8 Cl-F
192 Bends:
193 BEND b1 111.26091 2 1 3 C-C-H
194 BEND b2 111.26101 2 1 4 C-C-Cl
195 BEND b3 107.62357 3 1 4 H-C-Cl
196 BEND b4 36.18806 1 5 4 C-F-Cl
197 BEND b5 111.26101 2 1 5 C-C-F
198 BEND b6 107.62357 3 1 5 H-C-F
199 BEND b7 107.62389 4 1 5 Cl-C-F
200 BEND b8 36.18806 1 4 5 C-Cl-F
201 BEND b9 111.26091 1 2 6 C-C-H
202 BEND b10 111.26101 1 2 7 C-C-Cl
203 BEND b11 107.62357 6 2 7 H-C-Cl
204 BEND b12 36.18806 2 8 7 C-F-Cl
205 BEND b13 111.26101 1 2 8 C-C-F
206 BEND b14 107.62357 6 2 8 H-C-F
207 BEND b15 107.62389 7 2 8 Cl-C-F
208 BEND b16 36.18806 2 7 8 C-Cl-F
209 Torsions:
210 TORS t1 180.00000 4 1 2 7 Cl-C-C-Cl
211 TORS t2 -59.99969 5 1 2 7 F-C-C-Cl
212 TORS t3 59.99969 4 1 2 8 Cl-C-C-F
213 TORS t4 180.00000 5 1 2 8 F-C-C-F
214 TORS t5 122.13192 2 1 4 5 C-C-Cl-F
215 TORS t6 -122.13192 2 1 5 4 C-C-F-Cl
216 TORS t7 -122.13192 1 2 7 8 C-C-Cl-F
217 TORS t8 122.13192 1 2 8 7 C-C-F-Cl
218
219 SymmMolecularCoor Parameters:
220 change_coordinates = no
221 transform_hessian = yes
222 max_kappa2 = 10.000000
223
224 GaussianBasisSet:
225 nbasis = 40
226 nshell = 16
227 nprim = 48
228 name = "STO-3G"
229 Natural Population Analysis:
230 n atom charge ne(S) ne(P)
231 1 C -0.163149 2.905325 3.257823
232 2 C -0.163149 2.905325 3.257823
233 3 H 0.054848 0.945152
234 4 Cl 0.261084 5.600589 11.138328
235 5 F -0.152783 3.788425 5.364358
236 6 H 0.054848 0.945152
237 7 Cl 0.261084 5.600589 11.138328
238 8 F -0.152783 3.788425 5.364358
239
240 SCF Parameters:
241 maxiter = 40
242 density_reset_frequency = 10
243 level_shift = 0.000000
244
245 CLSCF Parameters:
246 charge = 0.0000000000
247 ndocc = 33
248 docc = [ 17 16 ]
249
250 The following keywords in "symm3_c2h2cl2f2_ci_scfsto3gauto.in" were ignored:
251 mpqc:mole:guess_wavefunction:multiplicity
252 mpqc:mole:multiplicity
253
254 CPU Wall
255mpqc: 2.08 2.08
256 NAO: 0.02 0.03
257 calc: 1.58 1.57
258 compute gradient: 1.19 1.19
259 nuc rep: 0.00 0.00
260 one electron gradient: 0.09 0.10
261 overlap gradient: 0.03 0.03
262 two electron gradient: 1.07 1.07
263 contribution: 0.95 0.95
264 start thread: 0.95 0.95
265 stop thread: 0.00 0.00
266 setup: 0.12 0.12
267 vector: 0.38 0.38
268 density: 0.00 0.00
269 evals: 0.00 0.00
270 extrap: 0.00 0.01
271 fock: 0.34 0.33
272 accum: 0.00 0.00
273 ao_gmat: 0.31 0.30
274 start thread: 0.30 0.30
275 stop thread: 0.00 0.00
276 init pmax: 0.00 0.00
277 local data: 0.00 0.00
278 setup: 0.00 0.01
279 sum: 0.00 0.00
280 symm: 0.03 0.01
281 input: 0.47 0.48
282 vector: 0.38 0.38
283 density: 0.01 0.00
284 evals: 0.00 0.00
285 extrap: 0.01 0.01
286 fock: 0.34 0.35
287 accum: 0.00 0.00
288 ao_gmat: 0.31 0.32
289 start thread: 0.31 0.32
290 stop thread: 0.00 0.00
291 init pmax: 0.00 0.00
292 local data: 0.00 0.00
293 setup: 0.02 0.01
294 sum: 0.00 0.00
295 symm: 0.01 0.01
296
297 End Time: Sun Jan 9 18:54:41 2005
298
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