source: ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/zapt2ch2.out@ fd0b4a

ForceAnnealing_with_BondGraph_continued_betteresults
Last change on this file since fd0b4a was 398fcd, checked in by Frederik Heber <heber@…>, 8 years ago

Converted validate subfolder into autotest suite.

  • so long only for target check0.
  • Property mode set to 100644
File size: 9.0 KB
RevLine 
[398fcd]1 Reading file /home/cljanss/mpqc-verify-tmp/mpqc.install.1/share/mpqc/2.2.3-snapshot/atominfo.kv.
2
3 MPQC: Massively Parallel Quantum Chemistry
4 Version 2.2.3-snapshot
5
6 Machine: x86_64-unknown-linux-gnu
7 User: cljanss@quad
8 Start Time: Thu Dec 16 12:11:04 2004
9
10 Using ProcMessageGrp for message passing (number of nodes = 1).
11 Using PthreadThreadGrp for threading (number of threads = 4).
12 Using ProcMemoryGrp for distributed shared memory.
13 Total number of processors = 4
14
15 Using IntegralV3 by default for molecular integrals evaluation
16
17 Reading file /home/cljanss/mpqc-verify-tmp/mpqc.install.1/share/mpqc/2.2.3-snapshot/atominfo.kv.
18 Molecule: setting point group to c2v
19 Reading file /home/cljanss/mpqc-verify-tmp/mpqc.install.1/share/mpqc/2.2.3-snapshot/basis/cc-pvdz.kv.
20 Reading file /home/cljanss/mpqc-verify-tmp/mpqc.install.1/share/mpqc/2.2.3-snapshot/basis/sto-3g.kv.
21
22 HSOSSCF::init: total charge = 0
23
24 Starting from core Hamiltonian guess
25
26 Using symmetric orthogonalization.
27 n(basis): 4 0 1 2
28 Maximum orthogonalization residual = 1.94235
29 Minimum orthogonalization residual = 0.275215
30 docc = [ 2 0 0 1 ]
31 socc = [ 1 0 1 0 ]
32
33 HSOSSCF::init: total charge = 0
34
35 Projecting guess wavefunction into the present basis set
36
37 SCF::compute: energy accuracy = 1.0000000e-06
38
39 nuclear repulsion energy = 6.0605491858
40
41 565 integrals
42 iter 1 energy = -38.1820699187 delta = 5.64824e-01
43 565 integrals
44 iter 2 energy = -38.4083575544 delta = 1.45984e-01
45 565 integrals
46 iter 3 energy = -38.4168336215 delta = 3.56591e-02
47 565 integrals
48 iter 4 energy = -38.4175716540 delta = 1.01929e-02
49 565 integrals
50 iter 5 energy = -38.4176486511 delta = 4.37691e-03
51 565 integrals
52 iter 6 energy = -38.4176552372 delta = 6.66000e-04
53 565 integrals
54 iter 7 energy = -38.4176560606 delta = 2.30956e-04
55 565 integrals
56 iter 8 energy = -38.4176560751 delta = 4.38489e-05
57 565 integrals
58 iter 9 energy = -38.4176560764 delta = 1.13693e-05
59 565 integrals
60 iter 10 energy = -38.4176560765 delta = 3.21030e-06
61
62 HOMO is 1 B1 = 0.003112
63 LUMO is 2 B2 = 0.704260
64
65 total scf energy = -38.4176560765
66
67 Projecting the guess density.
68
69 The number of electrons in the guess density = 8
70 Using symmetric orthogonalization.
71 n(basis): 11 2 4 7
72 Maximum orthogonalization residual = 3.72707
73 Minimum orthogonalization residual = 0.0282842
74 The number of electrons in the projected density = 7.98992
75
76 docc = [ 2 0 0 1 ]
77 socc = [ 1 0 1 0 ]
78 MBPT2: auto-freezing 1 core orbitals
79
80 Molecular formula CH2
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = input_zapt2ch2
85 restart_file = input_zapt2ch2.ckpt
86 restart = no
87 checkpoint = no
88 savestate = no
89 do_energy = yes
90 do_gradient = no
91 optimize = no
92 write_pdb = no
93 print_mole = yes
94 print_timings = yes
95 Just entered OPT2 program (opt2_v1)
96 nproc = 1
97 Memory available per node: 32000000 Bytes
98 Total memory used per node: 92204 Bytes
99 Memory required for one pass: 92204 Bytes
100 Minimum memory required: 39212 Bytes
101 Batch size: 4
102 npass rest nbasis nshell nfuncmax ndocc nsocc nvir nfzc nfzv
103 1 0 24 11 5 2 2 21 1 0
104
105 SCF::compute: energy accuracy = 1.0000000e-08
106
107 nuclear repulsion energy = 6.0605491858
108
109 31972 integrals
110 iter 1 energy = -38.8370139427 delta = 1.43418e-01
111 31972 integrals
112 iter 2 energy = -38.8997308562 delta = 2.31411e-02
113 31972 integrals
114 iter 3 energy = -38.9050016920 delta = 5.74975e-03
115 31972 integrals
116 iter 4 energy = -38.9057500413 delta = 2.14583e-03
117 31972 integrals
118 iter 5 energy = -38.9058788953 delta = 1.03690e-03
119 31972 integrals
120 iter 6 energy = -38.9058864144 delta = 3.00174e-04
121 31972 integrals
122 iter 7 energy = -38.9058868448 delta = 8.03892e-05
123 31972 integrals
124 iter 8 energy = -38.9058868822 delta = 2.39453e-05
125 31972 integrals
126 iter 9 energy = -38.9058868879 delta = 1.05527e-05
127 31972 integrals
128 iter 10 energy = -38.9058868884 delta = 3.14084e-06
129 31972 integrals
130 iter 11 energy = -38.9058868885 delta = 1.24688e-06
131 31972 integrals
132 iter 12 energy = -38.9058868885 delta = 5.68582e-07
133 31972 integrals
134 iter 13 energy = -38.9058868885 delta = 1.94855e-07
135 31972 integrals
136 iter 14 energy = -38.9058868885 delta = 8.28916e-08
137 31972 integrals
138 iter 15 energy = -38.9058868885 delta = 3.22617e-08
139 31972 integrals
140 iter 16 energy = -38.9058868885 delta = 1.29954e-08
141
142 HOMO is 1 B1 = -0.106383
143 LUMO is 4 A1 = 0.208404
144
145 total scf energy = -38.9058868885
146 Number of shell quartets for which AO integrals would
147 have been computed without bounds checking: 4356
148 Number of shell quartets for which AO integrals
149 were computed: 4356
150 ROHF energy [au]: -38.905886888507
151 OPT1 energy [au]: -39.009350129899
152 OPT2 second order correction [au]: -0.096728135904
153 OPT2 energy [au]: -39.002615024411
154 ZAPT2 correlation energy [au]: -0.095256254911
155 ZAPT2 energy [au]: -39.001143143418
156
157 Value of the MolecularEnergy: -39.0011431434
158
159 MBPT2:
160 Function Parameters:
161 value_accuracy = 4.984634e-07 (1.000000e-06) (computed)
162 gradient_accuracy = 0.000000e+00 (1.000000e-06)
163 hessian_accuracy = 0.000000e+00 (1.000000e-04)
164
165 Molecule:
166 Molecular formula: CH2
167 molecule<Molecule>: (
168 symmetry = c2v
169 unit = "angstrom"
170 { n atoms geometry }={
171 1 C [ 0.0000000000 0.0000000000 -0.1000947116]
172 2 H [ -0.0000000000 0.8570000000 0.5959052884]
173 3 H [ -0.0000000000 -0.8570000000 0.5959052884]
174 }
175 )
176 Atomic Masses:
177 12.00000 1.00783 1.00783
178
179 GaussianBasisSet:
180 nbasis = 24
181 nshell = 11
182 nprim = 24
183 name = "cc-pVDZ"
184 Reference Wavefunction:
185 Function Parameters:
186 value_accuracy = 4.984634e-09 (1.000000e-08) (computed)
187 gradient_accuracy = 0.000000e+00 (1.000000e-06)
188 hessian_accuracy = 0.000000e+00 (1.000000e-04)
189
190 Molecule:
191 Molecular formula: CH2
192 molecule<Molecule>: (
193 symmetry = c2v
194 unit = "angstrom"
195 { n atoms geometry }={
196 1 C [ 0.0000000000 0.0000000000 -0.1000947116]
197 2 H [ -0.0000000000 0.8570000000 0.5959052884]
198 3 H [ -0.0000000000 -0.8570000000 0.5959052884]
199 }
200 )
201 Atomic Masses:
202 12.00000 1.00783 1.00783
203
204 GaussianBasisSet:
205 nbasis = 24
206 nshell = 11
207 nprim = 24
208 name = "cc-pVDZ"
209 SCF Parameters:
210 maxiter = 100
211 density_reset_frequency = 10
212 level_shift = 0.250000
213
214 HSOSSCF Parameters:
215 charge = 0
216 ndocc = 3
217 nsocc = 2
218 docc = [ 2 0 0 1 ]
219 socc = [ 1 0 1 0 ]
220
221
222 The following keywords in "input_zapt2ch2.in" were ignored:
223 mpqc:mole:total_charge
224
225 CPU Wall
226mpqc: 0.31 0.43
227 calc: 0.21 0.32
228 4. quart. tr.: 0.00 0.00
229 bcast0 socc_sum: 0.00 0.00
230 RS loop: 0.04 0.08
231 2. quart. tr.: 0.00 0.00
232 3. quart. tr.: 0.00 0.00
233 PQ loop: 0.03 0.08
234 bzerofast trans_int1: 0.00 0.00
235 bzerofast trans_int2: 0.00 0.00
236 sum int: 0.00 0.00
237 collect: 0.00 0.00
238 compute ecorr: 0.00 0.00
239 sum mo_int_do_so_vir: 0.00 0.00
240 vector: 0.14 0.21
241 density: 0.01 0.00
242 evals: 0.01 0.01
243 extrap: 0.01 0.01
244 fock: 0.08 0.15
245 start thread: 0.01 0.06
246 stop thread: 0.00 0.02
247 input: 0.10 0.11
248 vector: 0.03 0.03
249 density: 0.00 0.00
250 evals: 0.00 0.00
251 extrap: 0.01 0.01
252 fock: 0.02 0.02
253 start thread: 0.00 0.00
254 stop thread: 0.00 0.00
255
256 End Time: Thu Dec 16 12:11:04 2004
257
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