source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_hclscfpc4augc2v.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: 8.3 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@n125
7 Start Time: Sun Jan 9 18:38:15 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 1 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 0 coordinates
22 found 1 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 Starting from core Hamiltonian guess
30
31 Using symmetric orthogonalization.
32 n(basis): 6 0 2 2
33 Maximum orthogonalization residual = 1.70692
34 Minimum orthogonalization residual = 0.34449
35 docc = [ 5 0 2 2 ]
36 nbasis = 10
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 = 15938 bytes
45 integral cache = 31983182 bytes
46 nuclear repulsion energy = 7.1815214925
47
48 2662 integrals
49 iter 1 energy = -455.0232590066 delta = 8.54197e-01
50 2645 integrals
51 iter 2 energy = -455.1281983259 delta = 1.16645e-01
52 2662 integrals
53 iter 3 energy = -455.1328904425 delta = 2.63318e-02
54 2661 integrals
55 iter 4 energy = -455.1329545112 delta = 3.03869e-03
56 2662 integrals
57 iter 5 energy = -455.1329555818 delta = 1.87396e-04
58 2662 integrals
59 iter 6 energy = -455.1329555821 delta = 6.71550e-06
60
61 HOMO is 2 B2 = -0.424948
62 LUMO is 6 A1 = 0.419837
63
64 total scf energy = -455.1329555821
65
66 Projecting the guess density.
67
68 The number of electrons in the guess density = 18
69 Using symmetric orthogonalization.
70 n(basis): 87 32 55 55
71 Maximum orthogonalization residual = 7.29664
72 Minimum orthogonalization residual = 5.50675e-06
73 The number of electrons in the projected density = 17.9812
74
75 docc = [ 5 0 2 2 ]
76 nbasis = 229
77
78 Molecular formula HCl
79
80 MPQC options:
81 matrixkit = <ReplSCMatrixKit>
82 filename = basis2_hclscfpc4augc2v
83 restart_file = basis2_hclscfpc4augc2v.ckpt
84 restart = no
85 checkpoint = no
86 savestate = no
87 do_energy = yes
88 do_gradient = yes
89 optimize = no
90 write_pdb = no
91 print_mole = yes
92 print_timings = yes
93
94
95 SCF::compute: energy accuracy = 1.0000000e-08
96
97 integral intermediate storage = 12969388 bytes
98 integral cache = 18609252 bytes
99 nuclear repulsion energy = 7.1815214925
100
101 350693295 integrals
102 iter 1 energy = -459.7877738598 delta = 3.78967e-02
103 356594098 integrals
104 iter 2 energy = -460.0958068476 delta = 1.70425e-02
105 354494624 integrals
106 iter 3 energy = -460.1063938119 delta = 2.54664e-03
107 359866058 integrals
108 iter 4 energy = -460.1073131223 delta = 3.64195e-04
109 355684933 integrals
110 iter 5 energy = -460.1074331793 delta = 1.71295e-04
111 353687432 integrals
112 iter 6 energy = -460.1074478986 delta = 4.50866e-05
113 361183349 integrals
114 iter 7 energy = -460.1074489832 delta = 1.08097e-05
115 353795279 integrals
116 iter 8 energy = -460.1074490001 delta = 1.72248e-06
117 361575142 integrals
118 iter 9 energy = -460.1074490098 delta = 1.01578e-06
119 355803189 integrals
120 iter 10 energy = -460.1074490101 delta = 1.66819e-07
121 361914459 integrals
122 iter 11 energy = -460.1074490102 delta = 8.05226e-08
123 356749948 integrals
124 iter 12 energy = -460.1074490102 delta = 1.19366e-08
125
126 HOMO is 2 B2 = -0.477458
127 LUMO is 6 A1 = 0.020234
128
129 total scf energy = -460.1074490102
130
131 SCF::compute: gradient accuracy = 1.0000000e-06
132
133 Total Gradient:
134 1 H 0.0000000000 0.0000000000 -0.0083434832
135 2 Cl 0.0000000000 0.0000000000 0.0083434832
136Value of the MolecularEnergy: -460.1074490102
137
138
139 Gradient of the MolecularEnergy:
140 1 -0.0083434832
141
142 Function Parameters:
143 value_accuracy = 9.151654e-10 (1.000000e-08) (computed)
144 gradient_accuracy = 9.151654e-08 (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: HCl
163 molecule<Molecule>: (
164 symmetry = c2v
165 unit = "angstrom"
166 { n atoms geometry }={
167 1 H [ 0.0000000000 0.0000000000 0.6263305932]
168 2 Cl [ 0.0000000000 0.0000000000 -0.6263305932]
169 }
170 )
171 Atomic Masses:
172 1.00783 34.96885
173
174 Bonds:
175 STRE s1 1.25266 1 2 H-Cl
176
177 SymmMolecularCoor Parameters:
178 change_coordinates = no
179 transform_hessian = yes
180 max_kappa2 = 10.000000
181
182 GaussianBasisSet:
183 nbasis = 229
184 nshell = 55
185 nprim = 109
186 name = "pc-4-aug"
187 Natural Population Analysis:
188 n atom charge ne(S) ne(P) ne(D) ne(F) ne(G) ne(H)
189 1 H 0.235304 0.749642 0.011567 0.002494 0.000931 0.000062
190 2 Cl -0.235304 5.882988 11.338172 0.013125 0.000592 0.000263 0.000163
191
192 SCF Parameters:
193 maxiter = 40
194 density_reset_frequency = 10
195 level_shift = 0.000000
196
197 CLSCF Parameters:
198 charge = 0.0000000000
199 ndocc = 9
200 docc = [ 5 0 2 2 ]
201
202 The following keywords in "basis2_hclscfpc4augc2v.in" were ignored:
203 mpqc:mole:guess_wavefunction:multiplicity
204 mpqc:mole:multiplicity
205
206 CPU Wall
207mpqc: 2615.59 2615.56
208 NAO: 1.03 1.02
209 calc: 2613.23 2613.20
210 compute gradient: 522.28 522.27
211 nuc rep: 0.00 0.00
212 one electron gradient: 2.04 2.04
213 overlap gradient: 0.61 0.61
214 two electron gradient: 519.63 519.63
215 contribution: 509.77 509.77
216 start thread: 509.76 509.75
217 stop thread: 0.00 0.00
218 setup: 9.86 9.85
219 vector: 2090.95 2090.93
220 density: 0.04 0.04
221 evals: 0.21 0.20
222 extrap: 0.12 0.14
223 fock: 2089.49 2089.47
224 accum: 0.00 0.00
225 ao_gmat: 2085.00 2084.99
226 start thread: 2085.00 2084.99
227 stop thread: 0.00 0.00
228 init pmax: 0.03 0.01
229 local data: 0.15 0.19
230 setup: 1.85 1.82
231 sum: 0.00 0.00
232 symm: 2.04 2.03
233 input: 1.33 1.33
234 vector: 0.03 0.02
235 density: 0.00 0.00
236 evals: 0.01 0.00
237 extrap: 0.00 0.00
238 fock: 0.01 0.01
239 accum: 0.00 0.00
240 ao_gmat: 0.01 0.00
241 start thread: 0.01 0.00
242 stop thread: 0.00 0.00
243 init pmax: 0.00 0.00
244 local data: 0.00 0.00
245 setup: 0.00 0.00
246 sum: 0.00 0.00
247 symm: 0.00 0.00
248
249 End Time: Sun Jan 9 19:21:50 2005
250
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