source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/mbpt_opt12v2lb.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: 6.7 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.1.0-alpha-gcc3
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@aros.ca.sandia.gov
7 Start Time: Sat Apr 6 14:02:30 2002
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 2).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 2
13 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
14 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/3-21g.kv.
15
16 HSOSSCF::init: total charge = 0
17
18 Starting from core Hamiltonian guess
19
20 Using symmetric orthogonalization.
21 n(SO): 7 4 0 2 0 2 7 4
22 Maximum orthogonalization residual = 3.24125
23 Minimum orthogonalization residual = 0.0547209
24 docc = [ 3 1 0 0 0 0 2 1 ]
25 socc = [ 0 0 0 1 0 1 0 0 ]
26
27 Molecular formula C2H4
28
29 MPQC options:
30 matrixkit = <ReplSCMatrixKit>
31 filename = mbpt_opt12v2lb
32 restart_file = mbpt_opt12v2lb.ckpt
33 restart = no
34 checkpoint = yes
35 savestate = no
36 do_energy = yes
37 do_gradient = no
38 optimize = no
39 write_pdb = no
40 print_mole = yes
41 print_timings = yes
42 Just entered OPT2 program (opt2v2lb)
43 nproc = 1
44 Distribution of basis functions between nodes:
45 26
46 New distribution of basis functions between nodes:
47 26
48 Computed batchsize: 7
49 npass rest nbasis nshell nfuncmax ndocc nsocc nvir nfzc nfzv
50 1 0 26 14 4 5 2 17 2 2
51 Using 16000000 bytes of memory
52 Memory allocated: 16000000
53 Memory used : 135724.000000
54
55 SCF::compute: energy accuracy = 1.0000000e-08
56
57 nuclear repulsion energy = 26.3555332531
58
59 iter 1 energy = -76.8939307079 delta = 1.76549e-01
60 iter 2 energy = -77.4049323475 delta = 5.03208e-02
61 iter 3 energy = -77.4170628380 delta = 1.22849e-02
62 iter 4 energy = -77.4187845578 delta = 5.20928e-03
63 iter 5 energy = -77.4190161477 delta = 1.76724e-03
64 iter 6 energy = -77.4190429039 delta = 6.32269e-04
65 iter 7 energy = -77.4190450503 delta = 1.67963e-04
66 iter 8 energy = -77.4190452657 delta = 5.63239e-05
67 iter 9 energy = -77.4190452840 delta = 1.25150e-05
68 iter 10 energy = -77.4190452846 delta = 3.32511e-06
69 iter 11 energy = -77.4190452844 delta = 8.65068e-07
70 iter 12 energy = -77.4190452843 delta = 2.42893e-07
71 iter 13 energy = -77.4190452844 delta = 7.20205e-08
72 iter 14 energy = -77.4190452844 delta = 2.37810e-08
73
74 HOMO is 1 B3g = -0.052322
75 LUMO is 3 B2u = 0.166795
76
77 total scf energy = -77.4190452844
78 Number of shell quartets for which AO integrals would
79 have been computed without bounds checking: 22050
80 Number of shell quartets for which AO integrals
81 were computed: 18936
82 ROHF energy [au]: -77.419045284356
83 OPT1 energy [au]: -77.557907841977
84 OPT2 second order correction [au]: -0.133999969281
85 OPT2 energy [au]: -77.553045253637
86 ZAPT2 correlation energy [au]: -0.133029280854
87 ZAPT2 energy [au]: -77.552074565211
88
89 Value of the MolecularEnergy: -77.5579078420
90
91 MBPT2:
92 Function Parameters:
93 value_accuracy = 6.535177e-07 (1.000000e-06) (computed)
94 gradient_accuracy = 0.000000e+00 (1.000000e-06)
95 hessian_accuracy = 0.000000e+00 (1.000000e-04)
96
97 Molecule:
98 Molecular formula: C2H4
99 molecule<Molecule>: (
100 symmetry = d2h
101 unit = "angstrom"
102 { n atoms geometry }={
103 1 C [ -0.0000000000 1.0094000000 0.0000000000]
104 2 C [ -0.0000000000 -1.0094000000 0.0000000000]
105 3 H [ 0.9174000000 1.6662000000 0.0000000000]
106 4 H [ -0.9174000000 -1.6662000000 0.0000000000]
107 5 H [ 0.9174000000 -1.6662000000 0.0000000000]
108 6 H [ -0.9174000000 1.6662000000 0.0000000000]
109 }
110 )
111 Atomic Masses:
112 12.00000 12.00000 1.00783 1.00783 1.00783
113 1.00783
114
115 GaussianBasisSet:
116 nbasis = 26
117 nshell = 14
118 nprim = 24
119 name = "3-21G"
120 Reference Wavefunction:
121 Function Parameters:
122 value_accuracy = 6.535177e-09 (1.000000e-08) (computed)
123 gradient_accuracy = 0.000000e+00 (1.000000e-06)
124 hessian_accuracy = 0.000000e+00 (1.000000e-04)
125
126 Molecule:
127 Molecular formula: C2H4
128 molecule<Molecule>: (
129 symmetry = d2h
130 unit = "angstrom"
131 { n atoms geometry }={
132 1 C [ -0.0000000000 1.0094000000 0.0000000000]
133 2 C [ -0.0000000000 -1.0094000000 0.0000000000]
134 3 H [ 0.9174000000 1.6662000000 0.0000000000]
135 4 H [ -0.9174000000 -1.6662000000 0.0000000000]
136 5 H [ 0.9174000000 -1.6662000000 0.0000000000]
137 6 H [ -0.9174000000 1.6662000000 0.0000000000]
138 }
139 )
140 Atomic Masses:
141 12.00000 12.00000 1.00783 1.00783 1.00783
142 1.00783
143
144 GaussianBasisSet:
145 nbasis = 26
146 nshell = 14
147 nprim = 24
148 name = "3-21G"
149 SCF Parameters:
150 maxiter = 100
151 density_reset_frequency = 10
152 level_shift = 0.250000
153
154 HSOSSCF Parameters:
155 charge = 0
156 ndocc = 7
157 nsocc = 2
158 docc = [ 3 1 0 0 0 0 2 1 ]
159 socc = [ 0 0 0 1 0 1 0 0 ]
160
161
162 CPU Wall
163mpqc: 1.10 1.09
164 calc: 0.98 0.97
165 4. quart. tr.: 0.01 0.00
166 RS loop: 0.48 0.49
167 2. quart. tr.: 0.01 0.02
168 3. quart. tr.: 0.02 0.01
169 PQ loop: 0.44 0.45
170 1. quart. tr.: 0.13 0.10
171 erep: 0.29 0.29
172 bzerofast trans_int1: 0.00 0.00
173 bzerofast trans_int2: 0.00 0.00
174 compute ecorr: 0.00 0.00
175 global sum mo_int_do_so_vir: 0.00 0.00
176 global sum socc_sum: 0.00 0.00
177 global sum trans_int4: 0.00 0.00
178 vector: 0.47 0.46
179 density: 0.03 0.01
180 evals: 0.00 0.02
181 extrap: 0.06 0.04
182 fock: 0.37 0.38
183 start thread: 0.07 0.06
184 stop thread: 0.00 0.00
185 input: 0.12 0.12
186
187 End Time: Sat Apr 6 14:02:31 2002
188
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