source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/mbpt_opt12v1.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: 6.5 KB
RevLine 
[0b990d]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 14:02:28 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_opt12v1
32 restart_file = mbpt_opt12v1.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 (opt2_v1)
43 nproc = 1
44 Memory available per node: 16000000 Bytes
45 Total memory used per node: 157932 Bytes
46 Memory required for one pass: 157932 Bytes
47 Minimum memory required: 43740 Bytes
48 Batch size: 7
49 npass rest nbasis nshell nfuncmax ndocc nsocc nvir nfzc nfzv
50 1 0 26 14 4 5 2 17 2 2
51
52 SCF::compute: energy accuracy = 1.0000000e-08
53
54 nuclear repulsion energy = 26.3555332531
55
56 iter 1 energy = -76.8939307079 delta = 1.76549e-01
57 iter 2 energy = -77.4049323475 delta = 5.03208e-02
58 iter 3 energy = -77.4170628380 delta = 1.22849e-02
59 iter 4 energy = -77.4187845578 delta = 5.20928e-03
60 iter 5 energy = -77.4190161477 delta = 1.76724e-03
61 iter 6 energy = -77.4190429039 delta = 6.32269e-04
62 iter 7 energy = -77.4190450503 delta = 1.67963e-04
63 iter 8 energy = -77.4190452657 delta = 5.63239e-05
64 iter 9 energy = -77.4190452840 delta = 1.25150e-05
65 iter 10 energy = -77.4190452846 delta = 3.32511e-06
66 iter 11 energy = -77.4190452844 delta = 8.65068e-07
67 iter 12 energy = -77.4190452843 delta = 2.42893e-07
68 iter 13 energy = -77.4190452844 delta = 7.20205e-08
69 iter 14 energy = -77.4190452844 delta = 2.37810e-08
70
71 HOMO is 1 B3g = -0.052322
72 LUMO is 3 B2u = 0.166795
73
74 total scf energy = -77.4190452844
75 Number of shell quartets for which AO integrals would
76 have been computed without bounds checking: 11025
77 Number of shell quartets for which AO integrals
78 were computed: 10196
79 ROHF energy [au]: -77.419045284356
80 OPT1 energy [au]: -77.557907841977
81 OPT2 second order correction [au]: -0.133999969281
82 OPT2 energy [au]: -77.553045253637
83 ZAPT2 correlation energy [au]: -0.133029280854
84 ZAPT2 energy [au]: -77.552074565211
85
86 Value of the MolecularEnergy: -77.5579078420
87
88 MBPT2:
89 Function Parameters:
90 value_accuracy = 6.535177e-07 (1.000000e-06) (computed)
91 gradient_accuracy = 0.000000e+00 (1.000000e-06)
92 hessian_accuracy = 0.000000e+00 (1.000000e-04)
93
94 Molecule:
95 Molecular formula: C2H4
96 molecule<Molecule>: (
97 symmetry = d2h
98 unit = "angstrom"
99 { n atoms geometry }={
100 1 C [ -0.0000000000 1.0094000000 0.0000000000]
101 2 C [ -0.0000000000 -1.0094000000 0.0000000000]
102 3 H [ 0.9174000000 1.6662000000 0.0000000000]
103 4 H [ -0.9174000000 -1.6662000000 0.0000000000]
104 5 H [ 0.9174000000 -1.6662000000 0.0000000000]
105 6 H [ -0.9174000000 1.6662000000 0.0000000000]
106 }
107 )
108 Atomic Masses:
109 12.00000 12.00000 1.00783 1.00783 1.00783
110 1.00783
111
112 GaussianBasisSet:
113 nbasis = 26
114 nshell = 14
115 nprim = 24
116 name = "3-21G"
117 Reference Wavefunction:
118 Function Parameters:
119 value_accuracy = 6.535177e-09 (1.000000e-08) (computed)
120 gradient_accuracy = 0.000000e+00 (1.000000e-06)
121 hessian_accuracy = 0.000000e+00 (1.000000e-04)
122
123 Molecule:
124 Molecular formula: C2H4
125 molecule<Molecule>: (
126 symmetry = d2h
127 unit = "angstrom"
128 { n atoms geometry }={
129 1 C [ -0.0000000000 1.0094000000 0.0000000000]
130 2 C [ -0.0000000000 -1.0094000000 0.0000000000]
131 3 H [ 0.9174000000 1.6662000000 0.0000000000]
132 4 H [ -0.9174000000 -1.6662000000 0.0000000000]
133 5 H [ 0.9174000000 -1.6662000000 0.0000000000]
134 6 H [ -0.9174000000 1.6662000000 0.0000000000]
135 }
136 )
137 Atomic Masses:
138 12.00000 12.00000 1.00783 1.00783 1.00783
139 1.00783
140
141 GaussianBasisSet:
142 nbasis = 26
143 nshell = 14
144 nprim = 24
145 name = "3-21G"
146 SCF Parameters:
147 maxiter = 100
148 density_reset_frequency = 10
149 level_shift = 0.250000
150
151 HSOSSCF Parameters:
152 charge = 0
153 ndocc = 7
154 nsocc = 2
155 docc = [ 3 1 0 0 0 0 2 1 ]
156 socc = [ 0 0 0 1 0 1 0 0 ]
157
158
159 CPU Wall
160mpqc: 0.79 0.76
161 calc: 0.65 0.64
162 4. quart. tr.: 0.00 0.00
163 bcast0 socc_sum: 0.00 0.00
164 RS loop: 0.16 0.15
165 2. quart. tr.: 0.02 0.01
166 3. quart. tr.: 0.02 0.01
167 PQ loop: 0.12 0.12
168 bzerofast trans_int1: 0.00 0.00
169 bzerofast trans_int2: 0.00 0.00
170 sum int: 0.00 0.00
171 collect: 0.00 0.00
172 compute ecorr: 0.00 0.00
173 sum mo_int_do_so_vir: 0.00 0.00
174 vector: 0.47 0.46
175 density: 0.04 0.01
176 evals: 0.00 0.02
177 extrap: 0.03 0.04
178 fock: 0.39 0.38
179 start thread: 0.05 0.06
180 stop thread: 0.00 0.00
181 input: 0.13 0.12
182
183 End Time: Sat Apr 6 14:02:29 2002
184
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