source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/symm2_c2h2nsscfccpv5zauto.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: 8.1 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 14:23:36 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 Molecule: setting point group to d2h
15
16 IntCoorGen: generated 8 coordinates.
17 Forming optimization coordinates:
18 SymmMolecularCoor::form_variable_coordinates()
19 expected 6 coordinates
20 found 2 variable coordinates
21 found 0 constant coordinates
22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/cc-pv5z.kv.
23 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
24
25 CLSCF::init: total charge = 0
26
27 Starting from core Hamiltonian guess
28
29 Using symmetric orthogonalization.
30 n(SO): 4 0 1 1 0 4 1 1
31 Maximum orthogonalization residual = 2.07122
32 Minimum orthogonalization residual = 0.115954
33 docc = [ 3 0 0 0 0 2 1 1 ]
34 nbasis = 12
35
36 CLSCF::init: total charge = 0
37
38 Projecting guess wavefunction into the present basis set
39
40 SCF::compute: energy accuracy = 1.0000000e-06
41
42 integral intermediate storage = 52090 bytes
43 integral cache = 31946662 bytes
44 nuclear repulsion energy = 25.3653876497
45
46 2503 integrals
47 iter 1 energy = -75.7984057530 delta = 4.66360e-01
48 2552 integrals
49 iter 2 energy = -75.8545168491 delta = 5.32176e-02
50 2501 integrals
51 iter 3 energy = -75.8559619467 delta = 1.03700e-02
52 2557 integrals
53 iter 4 energy = -75.8559903565 delta = 1.63522e-03
54 2558 integrals
55 iter 5 energy = -75.8559904608 delta = 9.35105e-05
56 2559 integrals
57 iter 6 energy = -75.8559904689 delta = 4.30256e-06
58
59 HOMO is 1 B3u = -0.366169
60 LUMO is 1 B2g = 0.414674
61
62 total scf energy = -75.8559904689
63
64 Projecting the guess density.
65
66 The number of electrons in the guess density = 14
67 Using symmetric orthogonalization.
68 n(SO): 56 20 35 35 20 56 35 35
69 Maximum orthogonalization residual = 7.6408
70 Minimum orthogonalization residual = 6.19719e-06
71 The number of electrons in the projected density = 13.9973
72
73 docc = [ 3 0 0 0 0 2 1 1 ]
74 nbasis = 292
75
76 Molecular formula C2H2
77
78 MPQC options:
79 matrixkit = <ReplSCMatrixKit>
80 filename = symm2_c2h2nsscfccpv5zauto
81 restart_file = symm2_c2h2nsscfccpv5zauto.ckpt
82 restart = no
83 checkpoint = no
84 savestate = no
85 do_energy = yes
86 do_gradient = no
87 optimize = no
88 write_pdb = no
89 print_mole = yes
90 print_timings = yes
91
92 SCF::compute: energy accuracy = 1.0000000e-06
93
94 integral intermediate storage = 26985002 bytes
95 integral cache = 4330550 bytes
96 nuclear repulsion energy = 25.3653876497
97
98 413563372 integrals
99 iter 1 energy = -76.6713545818 delta = 1.40744e-02
100 414411413 integrals
101 iter 2 energy = -76.8468207888 delta = 7.24699e-03
102 424813290 integrals
103 iter 3 energy = -76.8545203233 delta = 5.87653e-04
104 407041224 integrals
105 iter 4 energy = -76.8554285896 delta = 1.51833e-04
106 402635840 integrals
107 iter 5 energy = -76.8555615368 delta = 6.91573e-05
108 439600252 integrals
109 iter 6 energy = -76.8555645714 delta = 9.22839e-06
110 413043715 integrals
111 iter 7 energy = -76.8555649874 delta = 4.59158e-06
112
113 HOMO is 1 B3u = -0.420768
114 LUMO is 3 B1u = 0.104173
115
116 total scf energy = -76.8555649874
117
118 Value of the MolecularEnergy: -76.8555649874
119
120 Function Parameters:
121 value_accuracy = 3.989692e-07 (1.000000e-06) (computed)
122 gradient_accuracy = 0.000000e+00 (1.000000e-06)
123 hessian_accuracy = 0.000000e+00 (1.000000e-04)
124
125 Molecular Coordinates:
126 IntMolecularCoor Parameters:
127 update_bmat = no
128 scale_bonds = 1
129 scale_bends = 1
130 scale_tors = 1
131 scale_outs = 1
132 symmetry_tolerance = 1.000000e-05
133 simple_tolerance = 1.000000e-03
134 coordinate_tolerance = 1.000000e-07
135 have_fixed_values = 0
136 max_update_steps = 100
137 max_update_disp = 0.500000
138 have_fixed_values = 0
139
140 Molecular formula: C2H2
141 molecule<Molecule>: (
142 symmetry = d2h
143 symmetry_frame = [
144 [ -0.4082482904638630 0.7071067811865475 0.5773502691896257]
145 [ -0.4082482904638630 -0.7071067811865475 0.5773502691896257]
146 [ 0.8164965809277260 -0.0000000000000000 0.5773502691896257]]
147 unit = "angstrom"
148 { n atoms geometry }={
149 1 H [ 0.9526279442 0.9526279442 0.9526279442]
150 2 C [ 0.3348631561 0.3348631561 0.3348631561]
151 3 C [ -0.3348631561 -0.3348631561 -0.3348631561]
152 4 H [ -0.9526279442 -0.9526279442 -0.9526279442]
153 }
154 )
155 Atomic Masses:
156 1.00783 12.00000 12.00000 1.00783
157
158 Bonds:
159 STRE s1 1.07000 1 2 H-C
160 STRE s2 1.16000 2 3 C-C
161 STRE s3 1.07000 3 4 C-H
162 Bends:
163 LINIP b1 0.00000 1 2 3 H-C-C
164 LINOP b2 0.00000 1 2 3 H-C-C
165 LINIP b3 0.00000 2 3 4 C-C-H
166 LINOP b4 0.00000 2 3 4 C-C-H
167 Torsions:
168 STOR st1 -0.00000 1 2 3 4 H-C-C-H
169
170 SymmMolecularCoor Parameters:
171 change_coordinates = no
172 transform_hessian = yes
173 max_kappa2 = 10.000000
174
175 GaussianBasisSet:
176 nbasis = 292
177 nshell = 70
178 nprim = 100
179 name = "cc-pV5Z"
180 Natural Population Analysis:
181 n atom charge ne(S) ne(P) ne(D) ne(F) ne(G) ne(H)
182 1 H 0.226835 0.771240 0.001074 0.000586 0.000262 0.000002
183 2 C -0.226835 2.992179 3.221254 0.006072 0.006525 0.000360 0.000444
184 3 C -0.226835 2.992179 3.221254 0.006072 0.006525 0.000360 0.000444
185 4 H 0.226835 0.771240 0.001074 0.000586 0.000262 0.000002
186
187 SCF Parameters:
188 maxiter = 40
189 density_reset_frequency = 10
190 level_shift = 0.000000
191
192 CLSCF Parameters:
193 charge = 0
194 ndocc = 7
195 docc = [ 3 0 0 0 0 2 1 1 ]
196
197 The following keywords in "symm2_c2h2nsscfccpv5zauto.in" were ignored:
198 mpqc:mole:guess_wavefunction:multiplicity
199 mpqc:mole:multiplicity
200
201 CPU Wall
202mpqc: 2122.32 2353.40
203 NAO: 6.17 6.17
204 calc: 2111.22 2342.30
205 vector: 2111.21 2342.30
206 density: 0.05 0.05
207 evals: 0.25 0.24
208 extrap: 0.20 0.19
209 fock: 2102.66 2333.75
210 accum: 0.00 0.00
211 ao_gmat: 2087.39 2318.47
212 start thread: 2087.36 2090.49
213 stop thread: 0.00 227.97
214 init pmax: 0.01 0.02
215 local data: 0.15 0.16
216 setup: 6.80 6.79
217 sum: 0.00 0.00
218 symm: 7.56 7.56
219 input: 4.93 4.92
220 vector: 0.09 0.08
221 density: 0.02 0.00
222 evals: 0.01 0.01
223 extrap: 0.02 0.01
224 fock: 0.03 0.05
225 accum: 0.00 0.00
226 ao_gmat: 0.01 0.01
227 start thread: 0.01 0.01
228 stop thread: 0.00 0.00
229 init pmax: 0.00 0.00
230 local data: 0.00 0.00
231 setup: 0.02 0.02
232 sum: 0.00 0.00
233 symm: 0.00 0.02
234
235 End Time: Sat Apr 6 15:02:50 2002
236
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