source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/symm1_c2h2scfsto3gc1.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: 7.9 KB
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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: Sat Apr 6 14:16:24 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/sto-3g.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 = 12
33
34 Molecular formula C2H2
35
36 MPQC options:
37 matrixkit = <ReplSCMatrixKit>
38 filename = symm1_c2h2scfsto3gc1
39 restart_file = symm1_c2h2scfsto3gc1.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 = 52090 bytes
53 integral cache = 31946662 bytes
54 Using symmetric orthogonalization.
55 n(SO): 12
56 Maximum orthogonalization residual = 2.07122
57 Minimum orthogonalization residual = 0.115954
58 Using symmetric orthogonalization.
59 n(SO): 12
60 Maximum orthogonalization residual = 2.07122
61 Minimum orthogonalization residual = 0.115954
62 Using guess wavefunction as starting vector
63
64 SCF::compute: energy accuracy = 1.0000000e-06
65
66 integral intermediate storage = 52090 bytes
67 integral cache = 31946662 bytes
68 Starting from core Hamiltonian guess
69
70 nuclear repulsion energy = 25.3653876497
71
72 4411 integrals
73 iter 1 energy = -75.7984057530 delta = 4.47931e-01
74 4491 integrals
75 iter 2 energy = -75.8545168491 delta = 5.31831e-02
76 4407 integrals
77 iter 3 energy = -75.8559621390 delta = 1.02579e-02
78 4501 integrals
79 iter 4 energy = -75.8559903503 delta = 1.56451e-03
80 4502 integrals
81 iter 5 energy = -75.8559904608 delta = 9.04929e-05
82 4503 integrals
83 iter 6 energy = -75.8559904689 delta = 3.78682e-06
84
85 HOMO is 7 A = -0.366169
86 LUMO is 8 A = 0.414674
87
88 total scf energy = -75.8559904689
89
90 nuclear repulsion energy = 25.3653876497
91
92 4411 integrals
93 iter 1 energy = -75.8560168042 delta = 4.46668e-01
94 4503 integrals
95 iter 2 energy = -75.8559904673 delta = 6.14643e-06
96 4462 integrals
97 iter 3 energy = -75.8559904683 delta = 2.78569e-06
98 4407 integrals
99 iter 4 energy = -75.8559904681 delta = 1.17537e-06
100 4503 integrals
101 iter 5 energy = -75.8559904688 delta = 5.91778e-07
102 4489 integrals
103 iter 6 energy = -75.8559904689 delta = 1.60219e-06
104
105 HOMO is 7 A = -0.366169
106 LUMO is 8 A = 0.414674
107
108 total scf energy = -75.8559904689
109
110 SCF::compute: gradient accuracy = 1.0000000e-06
111
112 Total Gradient:
113 1 H 0.0000000000 0.0000000000 0.0047611740
114 2 C 0.0000000000 -0.0000000000 -0.0320248751
115 3 C -0.0000000000 0.0000000000 0.0320248751
116 4 H -0.0000000000 0.0000000000 -0.0047611740
117
118 Value of the MolecularEnergy: -75.8559904689
119
120
121 Gradient of the MolecularEnergy:
122 1 -0.0240395219
123 2 -0.0145171740
124
125 Function Parameters:
126 value_accuracy = 6.401691e-10 (1.000000e-08) (computed)
127 gradient_accuracy = 6.401691e-08 (1.000000e-06) (computed)
128 hessian_accuracy = 0.000000e+00 (1.000000e-04)
129
130 Molecular Coordinates:
131 IntMolecularCoor Parameters:
132 update_bmat = no
133 scale_bonds = 1.0000000000
134 scale_bends = 1.0000000000
135 scale_tors = 1.0000000000
136 scale_outs = 1.0000000000
137 symmetry_tolerance = 1.000000e-05
138 simple_tolerance = 1.000000e-03
139 coordinate_tolerance = 1.000000e-07
140 have_fixed_values = 0
141 max_update_steps = 100
142 max_update_disp = 0.500000
143 have_fixed_values = 0
144
145 Molecular formula: C2H2
146 molecule<Molecule>: (
147 symmetry = c1
148 unit = "angstrom"
149 { n atoms geometry }={
150 1 H [ 0.0000000000 0.0000000000 1.6500000000]
151 2 C [ 0.0000000000 0.0000000000 0.5800000000]
152 3 C [ 0.0000000000 0.0000000000 -0.5800000000]
153 4 H [ 0.0000000000 0.0000000000 -1.6500000000]
154 }
155 )
156 Atomic Masses:
157 1.00783 12.00000 12.00000 1.00783
158
159 Bonds:
160 STRE s1 1.07000 1 2 H-C
161 STRE s2 1.16000 2 3 C-C
162 STRE s3 1.07000 3 4 C-H
163 Bends:
164 LINIP b1 0.00000 1 2 3 H-C-C
165 LINOP b2 0.00000 1 2 3 H-C-C
166 LINIP b3 0.00000 2 3 4 C-C-H
167 LINOP b4 0.00000 2 3 4 C-C-H
168 Torsions:
169 STOR st1 -0.00000 1 2 3 4 H-C-C-H
170
171 SymmMolecularCoor Parameters:
172 change_coordinates = no
173 transform_hessian = yes
174 max_kappa2 = 10.000000
175
176 GaussianBasisSet:
177 nbasis = 12
178 nshell = 6
179 nprim = 18
180 name = "STO-3G"
181 Natural Population Analysis:
182 n atom charge ne(S) ne(P)
183 1 H 0.078588 0.921412
184 2 C -0.078588 3.072702 3.005887
185 3 C -0.078588 3.072702 3.005887
186 4 H 0.078588 0.921412
187
188 SCF Parameters:
189 maxiter = 40
190 density_reset_frequency = 10
191 level_shift = 0.000000
192
193 CLSCF Parameters:
194 charge = 0.0000000000
195 ndocc = 7
196 docc = [ 7 ]
197
198 The following keywords in "symm1_c2h2scfsto3gc1.in" were ignored:
199 mpqc:mole:guess_wavefunction:multiplicity
200 mpqc:mole:multiplicity
201
202 CPU Wall
203mpqc: 0.34 0.36
204 NAO: 0.00 0.01
205 calc: 0.20 0.22
206 compute gradient: 0.11 0.12
207 nuc rep: 0.00 0.00
208 one electron gradient: 0.02 0.01
209 overlap gradient: 0.00 0.00
210 two electron gradient: 0.09 0.11
211 contribution: 0.04 0.05
212 start thread: 0.04 0.04
213 stop thread: 0.00 0.01
214 setup: 0.05 0.06
215 vector: 0.09 0.10
216 density: 0.00 0.00
217 evals: 0.00 0.00
218 extrap: 0.00 0.00
219 fock: 0.03 0.02
220 accum: 0.00 0.00
221 ao_gmat: 0.02 0.02
222 start thread: 0.02 0.02
223 stop thread: 0.00 0.00
224 init pmax: 0.00 0.00
225 local data: 0.00 0.00
226 setup: 0.00 0.00
227 sum: 0.00 0.00
228 symm: 0.01 0.00
229 vector: 0.04 0.05
230 density: 0.00 0.00
231 evals: 0.01 0.00
232 extrap: 0.00 0.00
233 fock: 0.01 0.02
234 accum: 0.00 0.00
235 ao_gmat: 0.01 0.02
236 start thread: 0.01 0.02
237 stop thread: 0.00 0.00
238 init pmax: 0.00 0.00
239 local data: 0.00 0.00
240 setup: 0.00 0.00
241 sum: 0.00 0.00
242 symm: 0.00 0.00
243 input: 0.13 0.13
244
245 End Time: Sat Apr 6 14:16:25 2002
246
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