source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/symm3_c2h4_d2h_scfsto3gauto.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: 9.4 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: Sun Apr 7 06:10:16 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 19 coordinates.
17 Forming optimization coordinates:
18 SymmMolecularCoor::form_variable_coordinates()
19 expected 12 coordinates
20 found 3 variable coordinates
21 found 0 constant coordinates
22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.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 2 0 4 2 1
31 Maximum orthogonalization residual = 2.24851
32 Minimum orthogonalization residual = 0.199244
33 docc = [ 3 0 0 1 0 2 1 1 ]
34 nbasis = 14
35
36 CLSCF::init: total charge = 0
37
38 Using symmetric orthogonalization.
39 n(SO): 4 0 1 2 0 4 2 1
40 Maximum orthogonalization residual = 2.24851
41 Minimum orthogonalization residual = 0.199244
42 Using guess wavefunction as starting vector
43
44 SCF::compute: energy accuracy = 1.0000000e-06
45
46 integral intermediate storage = 80376 bytes
47 integral cache = 31917944 bytes
48 nuclear repulsion energy = 32.9441716914
49
50 2821 integrals
51 iter 1 energy = -76.8505428273 delta = 4.15154e-01
52 2810 integrals
53 iter 2 energy = -77.0633139659 delta = 1.01227e-01
54 2832 integrals
55 iter 3 energy = -77.0699065908 delta = 1.93403e-02
56 2814 integrals
57 iter 4 energy = -77.0701150010 delta = 3.83981e-03
58 2883 integrals
59 iter 5 energy = -77.0701275947 delta = 4.81766e-04
60 2886 integrals
61 iter 6 energy = -77.0701275910 delta = 1.29288e-05
62 2812 integrals
63 iter 7 energy = -77.0701275937 delta = 1.75561e-06
64
65 HOMO is 1 B3u = -0.318321
66 LUMO is 1 B2g = 0.314304
67
68 total scf energy = -77.0701275937
69
70 docc = [ 3 0 0 1 0 2 1 1 ]
71 nbasis = 14
72
73 Molecular formula C2H4
74
75 MPQC options:
76 matrixkit = <ReplSCMatrixKit>
77 filename = symm3_c2h4_d2h_scfsto3gauto
78 restart_file = symm3_c2h4_d2h_scfsto3gauto.ckpt
79 restart = no
80 checkpoint = no
81 savestate = no
82 do_energy = yes
83 do_gradient = yes
84 optimize = no
85 write_pdb = no
86 print_mole = yes
87 print_timings = yes
88
89 SCF::compute: energy accuracy = 1.0000000e-08
90
91 integral intermediate storage = 80376 bytes
92 integral cache = 31917944 bytes
93 nuclear repulsion energy = 32.9441716914
94
95 2822 integrals
96 iter 1 energy = -77.0699939246 delta = 4.14440e-01
97 2886 integrals
98 iter 2 energy = -77.0701275707 delta = 3.39394e-05
99 2827 integrals
100 iter 3 energy = -77.0701275792 delta = 1.68460e-05
101 2824 integrals
102 iter 4 energy = -77.0701275819 delta = 6.20267e-06
103 2886 integrals
104 iter 5 energy = -77.0701275899 delta = 2.97630e-06
105 2827 integrals
106 iter 6 energy = -77.0701275896 delta = 1.85779e-06
107 2829 integrals
108 iter 7 energy = -77.0701275895 delta = 6.35695e-06
109
110 HOMO is 1 B3u = -0.318321
111 LUMO is 1 B2g = 0.314304
112
113 total scf energy = -77.0701275895
114
115 SCF::compute: gradient accuracy = 1.0000000e-06
116
117 Total Gradient:
118 1 C 0.0000000000 -0.0000000000 0.0562675311
119 2 C 0.0000000000 0.0000000000 -0.0562675311
120 3 H -0.0000000000 0.0120621013 0.0059747593
121 4 H -0.0000000000 0.0120621013 -0.0059747593
122 5 H -0.0000000000 -0.0120621013 0.0059747593
123 6 H 0.0000000000 -0.0120621013 -0.0059747593
124
125 Value of the MolecularEnergy: -77.0701275895
126
127
128 Gradient of the MolecularEnergy:
129 1 0.0347558367
130 2 0.0353717784
131 3 0.0540533377
132
133 Function Parameters:
134 value_accuracy = 1.075954e-09 (1.000000e-08) (computed)
135 gradient_accuracy = 1.075954e-07 (1.000000e-06) (computed)
136 hessian_accuracy = 0.000000e+00 (1.000000e-04)
137
138 Molecular Coordinates:
139 IntMolecularCoor Parameters:
140 update_bmat = no
141 scale_bonds = 1.0000000000
142 scale_bends = 1.0000000000
143 scale_tors = 1.0000000000
144 scale_outs = 1.0000000000
145 symmetry_tolerance = 1.000000e-05
146 simple_tolerance = 1.000000e-03
147 coordinate_tolerance = 1.000000e-07
148 have_fixed_values = 0
149 max_update_steps = 100
150 max_update_disp = 0.500000
151 have_fixed_values = 0
152
153 Molecular formula: C2H4
154 molecule<Molecule>: (
155 symmetry = d2h
156 unit = "angstrom"
157 { n atoms geometry }={
158 1 C [ 0.0000000000 0.0000000000 0.6754260312]
159 2 C [ 0.0000000000 0.0000000000 -0.6754260312]
160 3 H [ -0.0000000000 0.9349720000 1.2491900312]
161 4 H [ -0.0000000000 0.9349720000 -1.2491900312]
162 5 H [ -0.0000000000 -0.9349720000 1.2491900312]
163 6 H [ 0.0000000000 -0.9349720000 -1.2491900312]
164 }
165 )
166 Atomic Masses:
167 12.00000 12.00000 1.00783 1.00783 1.00783
168 1.00783
169
170 Bonds:
171 STRE s1 1.35085 1 2 C-C
172 STRE s2 1.09699 1 3 C-H
173 STRE s3 1.09699 2 4 C-H
174 STRE s4 1.09699 1 5 C-H
175 STRE s5 1.09699 2 6 C-H
176 Bends:
177 BEND b1 121.53618 2 1 3 C-C-H
178 BEND b2 121.53618 1 2 4 C-C-H
179 BEND b3 121.53618 2 1 5 C-C-H
180 BEND b4 116.92764 3 1 5 H-C-H
181 BEND b5 121.53618 1 2 6 C-C-H
182 BEND b6 116.92764 4 2 6 H-C-H
183 Torsions:
184 TORS t1 -0.00000 3 1 2 4 H-C-C-H
185 TORS t2 180.00000 5 1 2 4 H-C-C-H
186 TORS t3 180.00000 3 1 2 6 H-C-C-H
187 TORS t4 -0.00000 5 1 2 6 H-C-C-H
188 Out of Plane:
189 OUT o1 0.00000 3 1 2 5 H-C-C-H
190 OUT o2 -0.00000 5 1 2 3 H-C-C-H
191 OUT o3 -0.00000 4 2 1 6 H-C-C-H
192 OUT o4 0.00000 6 2 1 4 H-C-C-H
193
194 SymmMolecularCoor Parameters:
195 change_coordinates = no
196 transform_hessian = yes
197 max_kappa2 = 10.000000
198
199 GaussianBasisSet:
200 nbasis = 14
201 nshell = 8
202 nprim = 24
203 name = "STO-3G"
204 Natural Population Analysis:
205 n atom charge ne(S) ne(P)
206 1 C -0.066433 3.096898 2.969536
207 2 C -0.066433 3.096898 2.969536
208 3 H 0.033217 0.966783
209 4 H 0.033217 0.966783
210 5 H 0.033217 0.966783
211 6 H 0.033217 0.966783
212
213 SCF Parameters:
214 maxiter = 40
215 density_reset_frequency = 10
216 level_shift = 0.000000
217
218 CLSCF Parameters:
219 charge = 0.0000000000
220 ndocc = 8
221 docc = [ 3 0 0 1 0 2 1 1 ]
222
223 The following keywords in "symm3_c2h4_d2h_scfsto3gauto.in" were ignored:
224 mpqc:mole:guess_wavefunction:multiplicity
225 mpqc:mole:multiplicity
226
227 CPU Wall
228mpqc: 0.54 0.57
229 NAO: 0.02 0.02
230 calc: 0.25 0.27
231 compute gradient: 0.15 0.16
232 nuc rep: 0.00 0.00
233 one electron gradient: 0.03 0.03
234 overlap gradient: 0.01 0.01
235 two electron gradient: 0.11 0.12
236 contribution: 0.04 0.04
237 start thread: 0.03 0.04
238 stop thread: 0.00 0.00
239 setup: 0.07 0.07
240 vector: 0.10 0.12
241 density: 0.01 0.00
242 evals: 0.01 0.01
243 extrap: 0.00 0.01
244 fock: 0.06 0.07
245 accum: 0.00 0.00
246 ao_gmat: 0.02 0.02
247 start thread: 0.01 0.02
248 stop thread: 0.00 0.00
249 init pmax: 0.00 0.00
250 local data: 0.00 0.00
251 setup: 0.01 0.02
252 sum: 0.00 0.00
253 symm: 0.03 0.02
254 input: 0.27 0.27
255 vector: 0.11 0.11
256 density: 0.00 0.00
257 evals: 0.01 0.01
258 extrap: 0.02 0.01
259 fock: 0.06 0.07
260 accum: 0.00 0.00
261 ao_gmat: 0.02 0.02
262 start thread: 0.02 0.02
263 stop thread: 0.00 0.00
264 init pmax: 0.00 0.00
265 local data: 0.00 0.00
266 setup: 0.02 0.02
267 sum: 0.00 0.00
268 symm: 0.02 0.02
269
270 End Time: Sun Apr 7 06:10:16 2002
271
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