source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_ph3scfsto6gcs.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: 8.5 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@n102
7 Start Time: Sun Jan 9 18:48:50 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/sto-6g.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): 9 3
73 Maximum orthogonalization residual = 1.98096
74 Minimum orthogonalization residual = 0.273952
75 The number of electrons in the projected density = 17.994
76
77 docc = [ 7 2 ]
78 nbasis = 12
79
80 Molecular formula H3P
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = basis2_ph3scfsto6gcs
85 restart_file = basis2_ph3scfsto6gcs.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 = 80477 bytes
100 integral cache = 31918275 bytes
101 nuclear repulsion energy = 18.1371373021
102
103 3634 integrals
104 iter 1 energy = -341.2644604096 delta = 6.54479e-01
105 3634 integrals
106 iter 2 energy = -341.2647505021 delta = 3.17034e-03
107 3630 integrals
108 iter 3 energy = -341.2647566111 delta = 8.47751e-04
109 3606 integrals
110 iter 4 energy = -341.2647570070 delta = 3.58264e-04
111 3634 integrals
112 iter 5 energy = -341.2647568986 delta = 5.61674e-05
113 3634 integrals
114 iter 6 energy = -341.2647568987 delta = 3.47553e-06
115 3634 integrals
116 iter 7 energy = -341.2647568987 delta = 4.73676e-08
117
118 HOMO is 7 A' = -0.274279
119 LUMO is 3 A" = 0.520911
120
121 total scf energy = -341.2647568987
122
123 SCF::compute: gradient accuracy = 1.0000000e-06
124
125 Total Gradient:
126 1 P 0.0013981557 -0.0428958007 0.0000000000
127 2 H -0.0034144654 0.0140314838 0.0055468913
128 3 H -0.0034144654 0.0140314838 -0.0055468913
129 4 H 0.0054307751 0.0148328331 -0.0000000000
130Value of the MolecularEnergy: -341.2647568987
131
132
133 Gradient of the MolecularEnergy:
134 1 -0.0250040062
135 2 -0.0011723206
136 3 0.0110764156
137 4 0.0001038835
138
139 Function Parameters:
140 value_accuracy = 1.385293e-09 (1.000000e-08) (computed)
141 gradient_accuracy = 1.385293e-07 (1.000000e-06) (computed)
142 hessian_accuracy = 0.000000e+00 (1.000000e-04)
143
144 Molecular Coordinates:
145 IntMolecularCoor Parameters:
146 update_bmat = no
147 scale_bonds = 1.0000000000
148 scale_bends = 1.0000000000
149 scale_tors = 1.0000000000
150 scale_outs = 1.0000000000
151 symmetry_tolerance = 1.000000e-05
152 simple_tolerance = 1.000000e-03
153 coordinate_tolerance = 1.000000e-07
154 have_fixed_values = 0
155 max_update_steps = 100
156 max_update_disp = 0.500000
157 have_fixed_values = 0
158
159 Molecular formula: H3P
160 molecule<Molecule>: (
161 symmetry = cs
162 unit = "angstrom"
163 { n atoms geometry }={
164 1 P [ -0.0030062008 0.4698128553 0.0000000000]
165 2 H [ -0.6149106543 -0.1558454669 1.0546274364]
166 3 H [ -0.6149106543 -0.1558454669 -1.0546274364]
167 4 H [ 1.2128275196 -0.1581219416 0.0000000000]
168 }
169 )
170 Atomic Masses:
171 30.97376 1.00783 1.00783 1.00783
172
173 Bonds:
174 STRE s1 1.37044 1 2 P-H
175 STRE s2 1.37044 1 3 P-H
176 STRE s3 1.36841 1 4 P-H
177 Bends:
178 BEND b1 100.62737 2 1 3 H-P-H
179 BEND b2 100.79065 2 1 4 H-P-H
180 BEND b3 100.79065 3 1 4 H-P-H
181 Out of Plane:
182 OUT o1 73.05249 2 1 3 4 H-P-H-H
183 OUT o2 -73.05249 3 1 2 4 H-P-H-H
184 OUT o3 72.95148 4 1 2 3 H-P-H-H
185
186 SymmMolecularCoor Parameters:
187 change_coordinates = no
188 transform_hessian = yes
189 max_kappa2 = 10.000000
190
191 GaussianBasisSet:
192 nbasis = 12
193 nshell = 6
194 nprim = 36
195 name = "STO-6G"
196 Natural Population Analysis:
197 n atom charge ne(S) ne(P)
198 1 P 0.377201 5.550419 9.072380
199 2 H -0.125698 1.125698
200 3 H -0.125698 1.125698
201 4 H -0.125806 1.125806
202
203 SCF Parameters:
204 maxiter = 40
205 density_reset_frequency = 10
206 level_shift = 0.000000
207
208 CLSCF Parameters:
209 charge = 0.0000000000
210 ndocc = 9
211 docc = [ 7 2 ]
212
213 The following keywords in "basis2_ph3scfsto6gcs.in" were ignored:
214 mpqc:mole:guess_wavefunction:multiplicity
215 mpqc:mole:multiplicity
216
217 CPU Wall
218mpqc: 0.73 0.73
219 NAO: 0.01 0.01
220 calc: 0.61 0.62
221 compute gradient: 0.32 0.32
222 nuc rep: 0.00 0.00
223 one electron gradient: 0.02 0.02
224 overlap gradient: 0.00 0.00
225 two electron gradient: 0.30 0.30
226 contribution: 0.17 0.17
227 start thread: 0.17 0.17
228 stop thread: 0.00 0.00
229 setup: 0.13 0.14
230 vector: 0.29 0.29
231 density: 0.00 0.00
232 evals: 0.00 0.00
233 extrap: 0.01 0.00
234 fock: 0.26 0.26
235 accum: 0.00 0.00
236 ao_gmat: 0.26 0.25
237 start thread: 0.26 0.25
238 stop thread: 0.00 0.00
239 init pmax: 0.00 0.00
240 local data: 0.00 0.00
241 setup: 0.00 0.00
242 sum: 0.00 0.00
243 symm: 0.00 0.00
244 input: 0.11 0.11
245 vector: 0.02 0.03
246 density: 0.00 0.00
247 evals: 0.00 0.00
248 extrap: 0.00 0.00
249 fock: 0.02 0.02
250 accum: 0.00 0.00
251 ao_gmat: 0.02 0.01
252 start thread: 0.01 0.01
253 stop thread: 0.00 0.00
254 init pmax: 0.00 0.00
255 local data: 0.00 0.00
256 setup: 0.00 0.00
257 sum: 0.00 0.00
258 symm: 0.00 0.00
259
260 End Time: Sun Jan 9 18:48:51 2005
261
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