source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/symm2_c2h2scfccpvtzc1.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: 8.7 KB
RevLine 
[0b990d]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 06:06:18 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-pvtz.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 docc = [ 7 ]
27 nbasis = 12
28
29 CLSCF::init: total charge = 0
30
31 docc = [ 7 ]
32 nbasis = 88
33
34 Molecular formula C2H2
35
36 MPQC options:
37 matrixkit = <ReplSCMatrixKit>
38 filename = symm2_c2h2scfccpvtzc1
39 restart_file = symm2_c2h2scfccpvtzc1.ckpt
40 restart = no
41 checkpoint = no
42 savestate = no
43 do_energy = yes
44 do_gradient = yes
45 optimize = no
46 write_pdb = no
47 print_mole = yes
48 print_timings = yes
49
50 SCF::compute: energy accuracy = 1.0000000e-08
51
52 integral intermediate storage = 1679842 bytes
53 integral cache = 30257502 bytes
54 Projecting guess wavefunction into the present basis set
55
56 SCF::compute: energy accuracy = 1.0000000e-06
57
58 integral intermediate storage = 52090 bytes
59 integral cache = 31946662 bytes
60 Starting from core Hamiltonian guess
61
62 Using symmetric orthogonalization.
63 n(SO): 12
64 Maximum orthogonalization residual = 2.07122
65 Minimum orthogonalization residual = 0.115954
66 nuclear repulsion energy = 25.3653876497
67
68 4411 integrals
69 iter 1 energy = -75.7984057530 delta = 4.47931e-01
70 4491 integrals
71 iter 2 energy = -75.8545168491 delta = 5.31831e-02
72 4407 integrals
73 iter 3 energy = -75.8559621390 delta = 1.02579e-02
74 4501 integrals
75 iter 4 energy = -75.8559903503 delta = 1.56451e-03
76 4502 integrals
77 iter 5 energy = -75.8559904608 delta = 9.04929e-05
78 4503 integrals
79 iter 6 energy = -75.8559904689 delta = 3.78682e-06
80
81 HOMO is 7 A = -0.366169
82 LUMO is 8 A = 0.414674
83
84 total scf energy = -75.8559904689
85
86 Projecting the guess density.
87
88 The number of electrons in the guess density = 14
89 Using symmetric orthogonalization.
90 n(SO): 88
91 Maximum orthogonalization residual = 5.23373
92 Minimum orthogonalization residual = 0.000106527
93 The number of electrons in the projected density = 13.9921
94
95 nuclear repulsion energy = 25.3653876497
96
97 7876926 integrals
98 iter 1 energy = -76.7053262006 delta = 4.86468e-02
99 7955843 integrals
100 iter 2 energy = -76.8408139283 delta = 1.19236e-02
101 7917754 integrals
102 iter 3 energy = -76.8484054830 delta = 2.00520e-03
103 8058321 integrals
104 iter 4 energy = -76.8491711507 delta = 5.60876e-04
105 7927095 integrals
106 iter 5 energy = -76.8492465016 delta = 2.07576e-04
107 8136534 integrals
108 iter 6 energy = -76.8492494561 delta = 5.51936e-05
109 8201445 integrals
110 iter 7 energy = -76.8492494645 delta = 1.56973e-06
111 7940721 integrals
112 iter 8 energy = -76.8492494653 delta = 8.99389e-07
113 7917248 integrals
114 iter 9 energy = -76.8492494654 delta = 2.93579e-07
115 8227410 integrals
116 iter 10 energy = -76.8492494654 delta = 2.79222e-08
117
118 HOMO is 7 A = -0.419551
119 LUMO is 8 A = 0.152609
120
121 total scf energy = -76.8492494654
122
123 SCF::compute: gradient accuracy = 1.0000000e-06
124
125 Total Gradient:
126 1 H -0.0000000000 -0.0000000000 0.0131574708
127 2 C -0.0000000000 0.0000000000 -0.0651527355
128 3 C 0.0000000000 -0.0000000000 0.0651527355
129 4 H 0.0000000000 -0.0000000000 -0.0131574708
130
131 Value of the MolecularEnergy: -76.8492494654
132
133
134 Gradient of the MolecularEnergy:
135 1 -0.0499236751
136 2 -0.0236087335
137
138 Function Parameters:
139 value_accuracy = 4.939839e-09 (1.000000e-08) (computed)
140 gradient_accuracy = 4.939839e-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 = c1
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 = 88
191 nshell = 30
192 nprim = 52
193 name = "cc-pVTZ"
194 Natural Population Analysis:
195 n atom charge ne(S) ne(P) ne(D) ne(F)
196 1 H 0.226071 0.773408 0.000422 0.000099
197 2 C -0.226071 2.995346 3.220138 0.005857 0.004731
198 3 C -0.226071 2.995346 3.220138 0.005857 0.004731
199 4 H 0.226071 0.773408 0.000422 0.000099
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 = [ 7 ]
210
211 The following keywords in "symm2_c2h2scfccpvtzc1.in" were ignored:
212 mpqc:mole:guess_wavefunction:multiplicity
213 mpqc:mole:multiplicity
214
215 CPU Wall
216mpqc: 42.09 49.51
217 NAO: 0.12 0.12
218 calc: 41.82 49.19
219 compute gradient: 16.59 19.95
220 nuc rep: 0.00 0.00
221 one electron gradient: 0.35 0.35
222 overlap gradient: 0.10 0.11
223 two electron gradient: 16.14 19.49
224 contribution: 14.34 17.69
225 start thread: 14.33 14.78
226 stop thread: 0.00 2.90
227 setup: 1.80 1.80
228 vector: 25.23 29.24
229 density: 0.03 0.06
230 evals: 0.33 0.32
231 extrap: 0.25 0.23
232 fock: 24.20 28.20
233 accum: 0.00 0.00
234 ao_gmat: 24.15 28.14
235 start thread: 24.15 25.39
236 stop thread: 0.00 2.75
237 init pmax: 0.00 0.00
238 local data: 0.03 0.02
239 setup: 0.01 0.00
240 sum: 0.00 0.00
241 symm: 0.00 0.02
242 vector: 0.04 0.05
243 density: 0.00 0.00
244 evals: 0.00 0.00
245 extrap: 0.01 0.00
246 fock: 0.01 0.03
247 accum: 0.00 0.00
248 ao_gmat: 0.01 0.02
249 start thread: 0.01 0.02
250 stop thread: 0.00 0.00
251 init pmax: 0.00 0.00
252 local data: 0.00 0.00
253 setup: 0.00 0.00
254 sum: 0.00 0.00
255 symm: 0.00 0.00
256 input: 0.14 0.19
257
258 End Time: Sun Apr 7 06:07:08 2002
259
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