source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_ch2scfpc4augc2v.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: 8.6 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n83
7 Start Time: Sun Jan 9 18:47:31 2005
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 1).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 1
13
14 Using IntegralV3 by default for molecular integrals evaluation
15
16 Reading file /home/cljanss/src/SC/lib/atominfo.kv.
17
18 IntCoorGen: generated 3 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 3 coordinates
22 found 2 variable coordinates
23 found 0 constant coordinates
24 Reading file /home/cljanss/src/SC/lib/basis/pc-4-aug.kv.
25 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
26
27 CLSCF::init: total charge = 0
28
29 docc = [ 3 0 0 1 ]
30 nbasis = 7
31
32 CLSCF::init: total charge = 0
33
34 docc = [ 3 0 0 1 ]
35 nbasis = 321
36
37 Molecular formula CH2
38
39 MPQC options:
40 matrixkit = <ReplSCMatrixKit>
41 filename = basis1_ch2scfpc4augc2v
42 restart_file = basis1_ch2scfpc4augc2v.ckpt
43 restart = no
44 checkpoint = no
45 savestate = no
46 do_energy = yes
47 do_gradient = yes
48 optimize = no
49 write_pdb = no
50 print_mole = yes
51 print_timings = yes
52
53
54 SCF::compute: energy accuracy = 1.0000000e-08
55
56 integral intermediate storage = 12983641 bytes
57 integral cache = 18189463 bytes
58 Projecting guess wavefunction into the present basis set
59
60 SCF::compute: energy accuracy = 1.0000000e-06
61
62 integral intermediate storage = 15938 bytes
63 integral cache = 31983614 bytes
64 Starting from core Hamiltonian guess
65
66 Using symmetric orthogonalization.
67 n(basis): 4 0 1 2
68 Maximum orthogonalization residual = 1.93747
69 Minimum orthogonalization residual = 0.278081
70 nuclear repulsion energy = 6.0343091106
71
72 565 integrals
73 iter 1 energy = -38.1977830172 delta = 6.27826e-01
74 565 integrals
75 iter 2 energy = -38.3633963150 delta = 1.95266e-01
76 565 integrals
77 iter 3 energy = -38.3714867545 delta = 5.20886e-02
78 565 integrals
79 iter 4 energy = -38.3719907171 delta = 1.64021e-02
80 565 integrals
81 iter 5 energy = -38.3720025645 delta = 2.47037e-03
82 565 integrals
83 iter 6 energy = -38.3720027017 delta = 2.35177e-04
84 565 integrals
85 iter 7 energy = -38.3720027017 delta = 2.15801e-06
86
87 HOMO is 3 A1 = -0.315665
88 LUMO is 1 B1 = 0.224669
89
90 total scf energy = -38.3720027017
91
92 Projecting the guess density.
93
94 The number of electrons in the guess density = 8
95 Using symmetric orthogonalization.
96 n(basis): 110 53 67 91
97 Maximum orthogonalization residual = 10.511
98 Minimum orthogonalization residual = 3.3288e-07
99 The number of electrons in the projected density = 7.99902
100
101 nuclear repulsion energy = 6.0343091106
102
103 710397854 integrals
104 iter 1 energy = -38.7632336793 delta = 2.50196e-02
105 708188472 integrals
106 iter 2 energy = -38.8895117812 delta = 2.27832e-02
107 714119381 integrals
108 iter 3 energy = -38.8949837306 delta = 1.05490e-03
109 710077720 integrals
110 iter 4 energy = -38.8957635540 delta = 1.56850e-04
111 716902830 integrals
112 iter 5 energy = -38.8958988721 delta = 5.19178e-05
113 711597166 integrals
114 iter 6 energy = -38.8959142469 delta = 1.76941e-05
115 709378489 integrals
116 iter 7 energy = -38.8959154428 delta = 5.99369e-06
117 718949309 integrals
118 iter 8 energy = -38.8959154700 delta = 1.31340e-06
119 719609141 integrals
120 iter 9 energy = -38.8959154704 delta = 1.26072e-07
121 710135565 integrals
122 iter 10 energy = -38.8959154704 delta = 2.17906e-08
123
124 HOMO is 3 A1 = -0.397244
125 LUMO is 4 A1 = 0.015769
126
127 total scf energy = -38.8959154704
128
129 SCF::compute: gradient accuracy = 1.0000000e-06
130
131 Total Gradient:
132 1 C 0.0000000000 0.0000000000 -0.0138792793
133 2 H -0.0000000000 0.0049368135 0.0069396397
134 3 H -0.0000000000 -0.0049368135 0.0069396397
135Value of the MolecularEnergy: -38.8959154704
136
137
138 Gradient of the MolecularEnergy:
139 1 0.0124425255
140 2 0.0015869276
141
142 Function Parameters:
143 value_accuracy = 3.886931e-09 (1.000000e-08) (computed)
144 gradient_accuracy = 3.886931e-07 (1.000000e-06) (computed)
145 hessian_accuracy = 0.000000e+00 (1.000000e-04)
146
147 Molecular Coordinates:
148 IntMolecularCoor Parameters:
149 update_bmat = no
150 scale_bonds = 1.0000000000
151 scale_bends = 1.0000000000
152 scale_tors = 1.0000000000
153 scale_outs = 1.0000000000
154 symmetry_tolerance = 1.000000e-05
155 simple_tolerance = 1.000000e-03
156 coordinate_tolerance = 1.000000e-07
157 have_fixed_values = 0
158 max_update_steps = 100
159 max_update_disp = 0.500000
160 have_fixed_values = 0
161
162 Molecular formula: CH2
163 molecule<Molecule>: (
164 symmetry = c2v
165 unit = "angstrom"
166 { n atoms geometry }={
167 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
168 2 H [ -0.0000000000 0.8600000000 0.6000000000]
169 3 H [ -0.0000000000 -0.8600000000 0.6000000000]
170 }
171 )
172 Atomic Masses:
173 12.00000 1.00783 1.00783
174
175 Bonds:
176 STRE s1 1.10887 1 2 C-H
177 STRE s2 1.10887 1 3 C-H
178 Bends:
179 BEND b1 101.71203 2 1 3 H-C-H
180
181 SymmMolecularCoor Parameters:
182 change_coordinates = no
183 transform_hessian = yes
184 max_kappa2 = 10.000000
185
186 GaussianBasisSet:
187 nbasis = 321
188 nshell = 81
189 nprim = 110
190 name = "pc-4-aug"
191 Natural Population Analysis:
192 n atom charge ne(S) ne(P) ne(D) ne(F) ne(G) ne(H)
193 1 C -0.085622 3.605217 2.464769 0.014711 0.000330 0.000581 0.000014
194 2 H 0.042811 0.951699 0.003468 0.001422 0.000556 0.000044
195 3 H 0.042811 0.951699 0.003468 0.001422 0.000556 0.000044
196
197 SCF Parameters:
198 maxiter = 40
199 density_reset_frequency = 10
200 level_shift = 0.000000
201
202 CLSCF Parameters:
203 charge = 0.0000000000
204 ndocc = 4
205 docc = [ 3 0 0 1 ]
206
207 The following keywords in "basis1_ch2scfpc4augc2v.in" were ignored:
208 mpqc:mole:guess_wavefunction:multiplicity
209 mpqc:mole:multiplicity
210
211 CPU Wall
212mpqc: 3390.72 3390.66
213 NAO: 2.22 2.22
214 calc: 3388.40 3388.33
215 compute gradient: 955.09 955.07
216 nuc rep: 0.00 0.00
217 one electron gradient: 4.32 4.32
218 overlap gradient: 1.00 1.00
219 two electron gradient: 949.76 949.74
220 contribution: 937.47 937.45
221 start thread: 937.44 937.42
222 stop thread: 0.00 0.00
223 setup: 12.29 12.29
224 vector: 2433.31 2433.26
225 density: 0.08 0.07
226 evals: 0.39 0.39
227 extrap: 0.28 0.28
228 fock: 2430.00 2429.94
229 accum: 0.00 0.00
230 ao_gmat: 2425.06 2425.03
231 start thread: 2425.06 2425.03
232 stop thread: 0.00 0.00
233 init pmax: 0.02 0.01
234 local data: 0.32 0.31
235 setup: 1.86 1.86
236 sum: 0.00 0.00
237 symm: 2.34 2.33
238 vector: 0.02 0.02
239 density: 0.00 0.00
240 evals: 0.00 0.00
241 extrap: 0.00 0.00
242 fock: 0.02 0.01
243 accum: 0.00 0.00
244 ao_gmat: 0.00 0.00
245 start thread: 0.00 0.00
246 stop thread: 0.00 0.00
247 init pmax: 0.00 0.00
248 local data: 0.00 0.00
249 setup: 0.00 0.00
250 sum: 0.00 0.00
251 symm: 0.02 0.00
252 input: 0.10 0.11
253
254 End Time: Sun Jan 9 19:44:02 2005
255
Note: See TracBrowser for help on using the repository browser.