source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/symm3_c2h4_d2_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: 9.4 KB
Line 
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 06:10:15 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 d2
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 4 3 3
31 Maximum orthogonalization residual = 2.24398
32 Minimum orthogonalization residual = 0.199719
33 docc = [ 3 2 1 2 ]
34 nbasis = 14
35
36 CLSCF::init: total charge = 0
37
38 Using symmetric orthogonalization.
39 n(SO): 4 4 3 3
40 Maximum orthogonalization residual = 2.24398
41 Minimum orthogonalization residual = 0.199719
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 = 32.8853334439
49
50 2821 integrals
51 iter 1 energy = -76.8426211537 delta = 4.15531e-01
52 2810 integrals
53 iter 2 energy = -77.0585317986 delta = 1.01892e-01
54 2832 integrals
55 iter 3 energy = -77.0652804182 delta = 1.95406e-02
56 2814 integrals
57 iter 4 energy = -77.0655031076 delta = 3.91955e-03
58 2883 integrals
59 iter 5 energy = -77.0655166798 delta = 5.16048e-04
60 2886 integrals
61 iter 6 energy = -77.0655167615 delta = 4.17395e-05
62 2811 integrals
63 iter 7 energy = -77.0655167736 delta = 1.32069e-05
64 2886 integrals
65 iter 8 energy = -77.0655167690 delta = 2.13564e-06
66
67 HOMO is 2 B3 = -0.313624
68 LUMO is 2 B2 = 0.310250
69
70 total scf energy = -77.0655167690
71
72 docc = [ 3 2 1 2 ]
73 nbasis = 14
74
75 Molecular formula C2H4
76
77 MPQC options:
78 matrixkit = <ReplSCMatrixKit>
79 filename = symm3_c2h4_d2_scfsto3gauto
80 restart_file = symm3_c2h4_d2_scfsto3gauto.ckpt
81 restart = no
82 checkpoint = no
83 savestate = no
84 do_energy = yes
85 do_gradient = yes
86 optimize = no
87 write_pdb = no
88 print_mole = yes
89 print_timings = yes
90
91 SCF::compute: energy accuracy = 1.0000000e-08
92
93 integral intermediate storage = 80376 bytes
94 integral cache = 31917944 bytes
95 nuclear repulsion energy = 32.8853334439
96
97 2822 integrals
98 iter 1 energy = -77.0653840538 delta = 4.14789e-01
99 2886 integrals
100 iter 2 energy = -77.0655167490 delta = 3.36552e-05
101 2827 integrals
102 iter 3 energy = -77.0655167575 delta = 1.67101e-05
103 2824 integrals
104 iter 4 energy = -77.0655167600 delta = 6.15869e-06
105 2886 integrals
106 iter 5 energy = -77.0655167679 delta = 2.95593e-06
107 2827 integrals
108 iter 6 energy = -77.0655167676 delta = 1.77640e-06
109 2829 integrals
110 iter 7 energy = -77.0655167675 delta = 6.34906e-06
111
112 HOMO is 2 B3 = -0.313624
113 LUMO is 2 B2 = 0.310250
114
115 total scf energy = -77.0655167675
116
117 SCF::compute: gradient accuracy = 1.0000000e-06
118
119 Total Gradient:
120 1 C -0.0000000000 -0.0000000000 0.0514517266
121 2 C -0.0000000000 -0.0000000000 -0.0514517266
122 3 H 0.0122955736 0.0144145354 0.0071785474
123 4 H -0.0122955736 -0.0144145354 0.0071785474
124 5 H 0.0122955736 -0.0144145354 -0.0071785474
125 6 H -0.0122955736 0.0144145354 -0.0071785474
126
127 Value of the MolecularEnergy: -77.0655167675
128
129
130 Gradient of the MolecularEnergy:
131 1 0.0309164156
132 2 0.0424524055
133 3 0.0525797427
134
135 Function Parameters:
136 value_accuracy = 1.079393e-09 (1.000000e-08) (computed)
137 gradient_accuracy = 1.079393e-07 (1.000000e-06) (computed)
138 hessian_accuracy = 0.000000e+00 (1.000000e-04)
139
140 Molecular Coordinates:
141 IntMolecularCoor Parameters:
142 update_bmat = no
143 scale_bonds = 1.0000000000
144 scale_bends = 1.0000000000
145 scale_tors = 1.0000000000
146 scale_outs = 1.0000000000
147 symmetry_tolerance = 1.000000e-05
148 simple_tolerance = 1.000000e-03
149 coordinate_tolerance = 1.000000e-07
150 have_fixed_values = 0
151 max_update_steps = 100
152 max_update_disp = 0.500000
153 have_fixed_values = 0
154
155 Molecular formula: C2H4
156 molecule<Molecule>: (
157 symmetry = d2
158 unit = "angstrom"
159 { n atoms geometry }={
160 1 C [ 0.0000000000 0.0000000000 0.6754260312]
161 2 C [ 0.0000000000 0.0000000000 -0.6754260312]
162 3 H [ 0.1000000000 0.9349720000 1.2491900312]
163 4 H [ -0.1000000000 -0.9349720000 1.2491900312]
164 5 H [ 0.1000000000 -0.9349720000 -1.2491900312]
165 6 H [ -0.1000000000 0.9349720000 -1.2491900312]
166 }
167 )
168 Atomic Masses:
169 12.00000 12.00000 1.00783 1.00783 1.00783
170 1.00783
171
172 Bonds:
173 STRE s1 1.35085 1 2 C-C
174 STRE s2 1.10153 1 3 C-H
175 STRE s3 1.10153 1 4 C-H
176 STRE s4 1.10153 2 5 C-H
177 STRE s5 1.10153 2 6 C-H
178 Bends:
179 BEND b1 121.39111 2 1 3 C-C-H
180 BEND b2 121.39111 2 1 4 C-C-H
181 BEND b3 117.21779 3 1 4 H-C-H
182 BEND b4 121.39111 1 2 5 C-C-H
183 BEND b5 121.39111 1 2 6 C-C-H
184 BEND b6 117.21779 5 2 6 H-C-H
185 Torsions:
186 TORS t1 167.79027 3 1 2 5 H-C-C-H
187 TORS t2 -12.20973 4 1 2 5 H-C-C-H
188 TORS t3 -12.20973 3 1 2 6 H-C-C-H
189 TORS t4 167.79027 4 1 2 6 H-C-C-H
190 Out of Plane:
191 OUT o1 -0.00000 3 1 2 4 H-C-C-H
192 OUT o2 0.00000 4 1 2 3 H-C-C-H
193 OUT o3 -0.00000 5 2 1 6 H-C-C-H
194 OUT o4 0.00000 6 2 1 5 H-C-C-H
195
196 SymmMolecularCoor Parameters:
197 change_coordinates = no
198 transform_hessian = yes
199 max_kappa2 = 10.000000
200
201 GaussianBasisSet:
202 nbasis = 14
203 nshell = 8
204 nprim = 24
205 name = "STO-3G"
206 Natural Population Analysis:
207 n atom charge ne(S) ne(P)
208 1 C -0.066463 3.099368 2.967095
209 2 C -0.066463 3.099368 2.967095
210 3 H 0.033232 0.966768
211 4 H 0.033232 0.966768
212 5 H 0.033232 0.966768
213 6 H 0.033232 0.966768
214
215 SCF Parameters:
216 maxiter = 40
217 density_reset_frequency = 10
218 level_shift = 0.000000
219
220 CLSCF Parameters:
221 charge = 0.0000000000
222 ndocc = 8
223 docc = [ 3 2 1 2 ]
224
225 The following keywords in "symm3_c2h4_d2_scfsto3gauto.in" were ignored:
226 mpqc:mole:guess_wavefunction:multiplicity
227 mpqc:mole:multiplicity
228
229 CPU Wall
230mpqc: 0.48 0.50
231 NAO: 0.01 0.01
232 calc: 0.22 0.24
233 compute gradient: 0.14 0.15
234 nuc rep: 0.00 0.00
235 one electron gradient: 0.03 0.03
236 overlap gradient: 0.00 0.01
237 two electron gradient: 0.11 0.12
238 contribution: 0.04 0.04
239 start thread: 0.04 0.04
240 stop thread: 0.00 0.00
241 setup: 0.07 0.07
242 vector: 0.07 0.08
243 density: 0.00 0.00
244 evals: 0.00 0.00
245 extrap: 0.00 0.01
246 fock: 0.04 0.05
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: 0.02 0.01
254 sum: 0.00 0.00
255 symm: 0.00 0.01
256 input: 0.24 0.24
257 vector: 0.09 0.09
258 density: 0.00 0.00
259 evals: 0.00 0.01
260 extrap: 0.00 0.01
261 fock: 0.07 0.05
262 accum: 0.00 0.00
263 ao_gmat: 0.03 0.02
264 start thread: 0.03 0.02
265 stop thread: 0.00 0.00
266 init pmax: 0.00 0.00
267 local data: 0.01 0.00
268 setup: 0.00 0.01
269 sum: 0.00 0.00
270 symm: 0.02 0.01
271
272 End Time: Sun Apr 7 06:10:16 2002
273
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