source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_ph3scfpc3augcs.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: 9.3 KB
RevLine 
[0b990d]1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n85
7 Start Time: Sun Jan 9 18:50:33 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 9 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 6 coordinates
22 found 4 variable coordinates
23 found 0 constant coordinates
24 Reading file /home/cljanss/src/SC/lib/basis/pc-3-aug.kv.
25 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
26
27 CLSCF::init: total charge = 0
28
29 Starting from core Hamiltonian guess
30
31 Using symmetric orthogonalization.
32 n(basis): 9 3
33 Maximum orthogonalization residual = 1.97637
34 Minimum orthogonalization residual = 0.273929
35 docc = [ 7 2 ]
36 nbasis = 12
37
38 CLSCF::init: total charge = 0
39
40 Projecting guess wavefunction into the present basis set
41
42 SCF::compute: energy accuracy = 1.0000000e-06
43
44 integral intermediate storage = 26045 bytes
45 integral cache = 31972707 bytes
46 nuclear repulsion energy = 18.1371373021
47
48 3634 integrals
49 iter 1 energy = -338.3388187808 delta = 6.57476e-01
50 3622 integrals
51 iter 2 energy = -338.6241201908 delta = 1.66433e-01
52 3634 integrals
53 iter 3 energy = -338.6296004108 delta = 2.56912e-02
54 3634 integrals
55 iter 4 energy = -338.6301007379 delta = 1.05465e-02
56 3634 integrals
57 iter 5 energy = -338.6301095294 delta = 1.34679e-03
58 3632 integrals
59 iter 6 energy = -338.6301096873 delta = 1.87478e-04
60 3634 integrals
61 iter 7 energy = -338.6301097181 delta = 3.97256e-06
62
63 HOMO is 7 A' = -0.273200
64 LUMO is 3 A" = 0.524454
65
66 total scf energy = -338.6301097181
67
68 Projecting the guess density.
69
70 The number of electrons in the guess density = 18
71 Using symmetric orthogonalization.
72 n(basis): 139 100
73 Maximum orthogonalization residual = 10.7098
74 Minimum orthogonalization residual = 6.62857e-07
75 The number of electrons in the projected density = 17.9781
76
77 docc = [ 7 2 ]
78 nbasis = 239
79
80 Molecular formula H3P
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = basis2_ph3scfpc3augcs
85 restart_file = basis2_ph3scfpc3augcs.ckpt
86 restart = no
87 checkpoint = no
88 savestate = no
89 do_energy = yes
90 do_gradient = yes
91 optimize = no
92 write_pdb = no
93 print_mole = yes
94 print_timings = yes
95
96
97 SCF::compute: energy accuracy = 1.0000000e-08
98
99 integral intermediate storage = 4050516 bytes
100 integral cache = 27490604 bytes
101 nuclear repulsion energy = 18.1371373021
102
103 231209400 integrals
104 iter 1 energy = -342.2379888283 delta = 3.09182e-02
105 233940756 integrals
106 iter 2 energy = -342.4746026811 delta = 9.45129e-03
107 233136197 integrals
108 iter 3 energy = -342.4846454571 delta = 1.87450e-03
109 235647822 integrals
110 iter 4 energy = -342.4855601847 delta = 3.87145e-04
111 233520788 integrals
112 iter 5 energy = -342.4857252989 delta = 2.05206e-04
113 232178509 integrals
114 iter 6 energy = -342.4857335851 delta = 5.10901e-05
115 237635507 integrals
116 iter 7 energy = -342.4857338178 delta = 9.56862e-06
117 233090055 integrals
118 iter 8 energy = -342.4857338418 delta = 3.33879e-06
119 238097657 integrals
120 iter 9 energy = -342.4857338432 delta = 7.11610e-07
121 232624091 integrals
122 iter 10 energy = -342.4857338433 delta = 1.77048e-07
123 238307849 integrals
124 iter 11 energy = -342.4857338433 delta = 4.78631e-08
125 232865448 integrals
126 iter 12 energy = -342.4857338433 delta = 1.45401e-08
127
128 HOMO is 7 A' = -0.366336
129 LUMO is 8 A' = 0.020419
130
131 total scf energy = -342.4857338433
132
133 SCF::compute: gradient accuracy = 1.0000000e-06
134
135 Total Gradient:
136 1 P 0.0010280484 -0.0395549576 -0.0000000000
137 2 H 0.0048165961 0.0129736236 -0.0085561496
138 3 H 0.0048165961 0.0129736236 0.0085561496
139 4 H -0.0106612405 0.0136077105 0.0000000000
140Value of the MolecularEnergy: -342.4857338433
141
142
143 Gradient of the MolecularEnergy:
144 1 -0.0231659465
145 2 -0.0008606505
146 3 -0.0171850617
147 4 0.0000245920
148
149 Function Parameters:
150 value_accuracy = 1.461629e-09 (1.000000e-08) (computed)
151 gradient_accuracy = 1.461629e-07 (1.000000e-06) (computed)
152 hessian_accuracy = 0.000000e+00 (1.000000e-04)
153
154 Molecular Coordinates:
155 IntMolecularCoor Parameters:
156 update_bmat = no
157 scale_bonds = 1.0000000000
158 scale_bends = 1.0000000000
159 scale_tors = 1.0000000000
160 scale_outs = 1.0000000000
161 symmetry_tolerance = 1.000000e-05
162 simple_tolerance = 1.000000e-03
163 coordinate_tolerance = 1.000000e-07
164 have_fixed_values = 0
165 max_update_steps = 100
166 max_update_disp = 0.500000
167 have_fixed_values = 0
168
169 Molecular formula: H3P
170 molecule<Molecule>: (
171 symmetry = cs
172 unit = "angstrom"
173 { n atoms geometry }={
174 1 P [ -0.0030062008 0.4698128553 0.0000000000]
175 2 H [ -0.6149106543 -0.1558454669 1.0546274364]
176 3 H [ -0.6149106543 -0.1558454669 -1.0546274364]
177 4 H [ 1.2128275196 -0.1581219416 0.0000000000]
178 }
179 )
180 Atomic Masses:
181 30.97376 1.00783 1.00783 1.00783
182
183 Bonds:
184 STRE s1 1.37044 1 2 P-H
185 STRE s2 1.37044 1 3 P-H
186 STRE s3 1.36841 1 4 P-H
187 Bends:
188 BEND b1 100.62737 2 1 3 H-P-H
189 BEND b2 100.79065 2 1 4 H-P-H
190 BEND b3 100.79065 3 1 4 H-P-H
191 Out of Plane:
192 OUT o1 73.05249 2 1 3 4 H-P-H-H
193 OUT o2 -73.05249 3 1 2 4 H-P-H-H
194 OUT o3 72.95148 4 1 2 3 H-P-H-H
195
196 SymmMolecularCoor Parameters:
197 change_coordinates = no
198 transform_hessian = yes
199 max_kappa2 = 10.000000
200
201 GaussianBasisSet:
202 nbasis = 239
203 nshell = 71
204 nprim = 127
205 name = "pc-3-aug"
206 Natural Population Analysis:
207 n atom charge ne(S) ne(P) ne(D) ne(F) ne(G)
208 1 P 0.200574 5.486287 9.280102 0.031073 0.001400 0.000563
209 2 H -0.066745 1.057279 0.008433 0.000977 0.000056
210 3 H -0.066745 1.057279 0.008433 0.000977 0.000056
211 4 H -0.067085 1.057548 0.008492 0.000989 0.000056
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 = 9
221 docc = [ 7 2 ]
222
223 The following keywords in "basis2_ph3scfpc3augcs.in" were ignored:
224 mpqc:mole:guess_wavefunction:multiplicity
225 mpqc:mole:multiplicity
226
227 CPU Wall
228mpqc: 1293.56 1293.52
229 NAO: 0.97 0.96
230 calc: 1292.06 1292.02
231 compute gradient: 318.85 318.84
232 nuc rep: 0.00 0.00
233 one electron gradient: 1.47 1.47
234 overlap gradient: 0.40 0.40
235 two electron gradient: 316.98 316.97
236 contribution: 313.01 312.99
237 start thread: 312.99 312.97
238 stop thread: 0.00 0.00
239 setup: 3.97 3.97
240 vector: 973.21 973.18
241 density: 0.10 0.11
242 evals: 0.69 0.66
243 extrap: 0.42 0.44
244 fock: 971.50 971.49
245 accum: 0.00 0.00
246 ao_gmat: 969.99 969.96
247 start thread: 969.98 969.95
248 stop thread: 0.00 0.00
249 init pmax: 0.01 0.01
250 local data: 0.18 0.21
251 setup: 0.48 0.48
252 sum: 0.00 0.00
253 symm: 0.77 0.74
254 input: 0.53 0.53
255 vector: 0.03 0.03
256 density: 0.01 0.00
257 evals: 0.00 0.00
258 extrap: 0.00 0.00
259 fock: 0.01 0.02
260 accum: 0.00 0.00
261 ao_gmat: 0.01 0.01
262 start thread: 0.01 0.01
263 stop thread: 0.00 0.00
264 init pmax: 0.00 0.00
265 local data: 0.00 0.00
266 setup: 0.00 0.00
267 sum: 0.00 0.00
268 symm: 0.00 0.00
269
270 End Time: Sun Jan 9 19:12:07 2005
271
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