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1583 lines
76 KiB
1583 lines
76 KiB
2 years ago
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-------------------------------------------------------------
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|
|
----------------------- !PROPERTIES! ------------------------
|
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|
|
-------------------------------------------------------------
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 1
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.3984683436
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 1
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 18.0000094999
|
||
|
|
Number of Beta Electrons 18.0000094999
|
||
|
|
Total number of Electrons 36.0000189997
|
||
|
|
Exchange energy -33.9462668356
|
||
|
|
Correlation energy -1.5783862282
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.5246530638
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.3984683436
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 2
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.4432642421
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 2
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 18.0000086145
|
||
|
|
Number of Beta Electrons 18.0000086145
|
||
|
|
Total number of Electrons 36.0000172290
|
||
|
|
Exchange energy -33.9149503098
|
||
|
|
Correlation energy -1.5749241033
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.4898744131
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.4432642421
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 3
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.4705351643
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 3
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 18.0000035264
|
||
|
|
Number of Beta Electrons 18.0000035264
|
||
|
|
Total number of Electrons 36.0000070529
|
||
|
|
Exchange energy -33.8788330421
|
||
|
|
Correlation energy -1.5714550557
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.4502880978
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.4705351643
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 4
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.4948574658
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 4
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 18.0000067134
|
||
|
|
Number of Beta Electrons 18.0000067134
|
||
|
|
Total number of Electrons 36.0000134268
|
||
|
|
Exchange energy -33.8823823233
|
||
|
|
Correlation energy -1.5704188297
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.4528011529
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.4948574658
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 5
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5083724026
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 5
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 18.0000004963
|
||
|
|
Number of Beta Electrons 18.0000004963
|
||
|
|
Total number of Electrons 36.0000009927
|
||
|
|
Exchange energy -33.8602342793
|
||
|
|
Correlation energy -1.5682652273
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.4284995067
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5083724026
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 6
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5176585453
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 6
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 18.0000022295
|
||
|
|
Number of Beta Electrons 18.0000022295
|
||
|
|
Total number of Electrons 36.0000044591
|
||
|
|
Exchange energy -33.8683578740
|
||
|
|
Correlation energy -1.5679886999
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.4363465739
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5176585453
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 7
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5147724037
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 7
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 17.9999968188
|
||
|
|
Number of Beta Electrons 17.9999968188
|
||
|
|
Total number of Electrons 35.9999936377
|
||
|
|
Exchange energy -33.8741102765
|
||
|
|
Correlation energy -1.5681063477
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.4422166243
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5147724037
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 8
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5099870353
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 8
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 17.9999965803
|
||
|
|
Number of Beta Electrons 17.9999965803
|
||
|
|
Total number of Electrons 35.9999931605
|
||
|
|
Exchange energy -33.8714210821
|
||
|
|
Correlation energy -1.5678647487
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.4392858308
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5099870353
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 9
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5054927190
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 9
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 18.0000000193
|
||
|
|
Number of Beta Electrons 18.0000000193
|
||
|
|
Total number of Electrons 36.0000000385
|
||
|
|
Exchange energy -33.8664099685
|
||
|
|
Correlation energy -1.5674971800
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.4339071485
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5054927190
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 10
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5014201560
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 10
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 17.9999987319
|
||
|
|
Number of Beta Electrons 17.9999987319
|
||
|
|
Total number of Electrons 35.9999974638
|
||
|
|
Exchange energy -33.8612159154
|
||
|
|
Correlation energy -1.5670952242
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.4283111396
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5014201560
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 11
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.4991734840
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 11
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 18.0000022162
|
||
|
|
Number of Beta Electrons 18.0000022162
|
||
|
|
Total number of Electrons 36.0000044323
|
||
|
|
Exchange energy -33.8553700934
|
||
|
|
Correlation energy -1.5665351699
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.4219052633
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.4991734840
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 12
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5003073103
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 12
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 17.9999973048
|
||
|
|
Number of Beta Electrons 17.9999973048
|
||
|
|
Total number of Electrons 35.9999946096
|
||
|
|
Exchange energy -33.8465861165
|
||
|
|
Correlation energy -1.5655874957
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.4121736122
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5003073103
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 13
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5051136300
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 13
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 17.9999959855
|
||
|
|
Number of Beta Electrons 17.9999959855
|
||
|
|
Total number of Electrons 35.9999919710
|
||
|
|
Exchange energy -33.8333495001
|
||
|
|
Correlation energy -1.5641135719
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.3974630719
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5051136300
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 14
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5089644107
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 14
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 18.0000031637
|
||
|
|
Number of Beta Electrons 18.0000031637
|
||
|
|
Total number of Electrons 36.0000063275
|
||
|
|
Exchange energy -33.8641168840
|
||
|
|
Correlation energy -1.5650460023
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.4291628863
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5089644107
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 15
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5091839180
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 15
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 17.9999995690
|
||
|
|
Number of Beta Electrons 17.9999995690
|
||
|
|
Total number of Electrons 35.9999991380
|
||
|
|
Exchange energy -33.8472988059
|
||
|
|
Correlation energy -1.5639806799
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.4112794858
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5091839180
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 16
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5093088884
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 16
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 18.0000031433
|
||
|
|
Number of Beta Electrons 18.0000031433
|
||
|
|
Total number of Electrons 36.0000062866
|
||
|
|
Exchange energy -33.8316748262
|
||
|
|
Correlation energy -1.5631346591
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.3948094853
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5093088884
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 17
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5093620623
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 17
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 18.0000122721
|
||
|
|
Number of Beta Electrons 18.0000122721
|
||
|
|
Total number of Electrons 36.0000245443
|
||
|
|
Exchange energy -33.8211412019
|
||
|
|
Correlation energy -1.5626857162
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.3838269181
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5093620623
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 18
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5087684342
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 18
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 18.0000108376
|
||
|
|
Number of Beta Electrons 18.0000108376
|
||
|
|
Total number of Electrons 36.0000216752
|
||
|
|
Exchange energy -33.8155430350
|
||
|
|
Correlation energy -1.5628116673
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.3783547023
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5087684342
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 19
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5084569097
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 19
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 17.9999971306
|
||
|
|
Number of Beta Electrons 17.9999971306
|
||
|
|
Total number of Electrons 35.9999942612
|
||
|
|
Exchange energy -33.8151017285
|
||
|
|
Correlation energy -1.5633552242
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.3784569527
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5084569097
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 20
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5092726072
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 20
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 17.9999954231
|
||
|
|
Number of Beta Electrons 17.9999954231
|
||
|
|
Total number of Electrons 35.9999908462
|
||
|
|
Exchange energy -33.8164359793
|
||
|
|
Correlation energy -1.5639077198
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.3803436991
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5092726072
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 21
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5103542832
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 21
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 17.9999913492
|
||
|
|
Number of Beta Electrons 17.9999913492
|
||
|
|
Total number of Electrons 35.9999826984
|
||
|
|
Exchange energy -33.8156526715
|
||
|
|
Correlation energy -1.5631471336
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.3787998050
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5103542832
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 22
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5101341035
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 22
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 17.9999965202
|
||
|
|
Number of Beta Electrons 17.9999965202
|
||
|
|
Total number of Electrons 35.9999930404
|
||
|
|
Exchange energy -33.8151120443
|
||
|
|
Correlation energy -1.5637834090
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.3788954533
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5101341035
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 23
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5161678426
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 23
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 18.0000115910
|
||
|
|
Number of Beta Electrons 18.0000115910
|
||
|
|
Total number of Electrons 36.0000231821
|
||
|
|
Exchange energy -33.8060995715
|
||
|
|
Correlation energy -1.5626548930
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.3687544645
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5161678426
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 24
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5127170056
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 24
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 17.9999958517
|
||
|
|
Number of Beta Electrons 17.9999958517
|
||
|
|
Total number of Electrons 35.9999917033
|
||
|
|
Exchange energy -33.8053540578
|
||
|
|
Correlation energy -1.5622894531
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.3676435109
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5127170056
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 25
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5129099206
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 25
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 17.9999927042
|
||
|
|
Number of Beta Electrons 17.9999927042
|
||
|
|
Total number of Electrons 35.9999854084
|
||
|
|
Exchange energy -33.8056199935
|
||
|
|
Correlation energy -1.5615116176
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.3671316110
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5129099206
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 26
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5185074200
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 26
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 17.9999988520
|
||
|
|
Number of Beta Electrons 17.9999988520
|
||
|
|
Total number of Electrons 35.9999977040
|
||
|
|
Exchange energy -33.7934210219
|
||
|
|
Correlation energy -1.5604180520
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.3538390739
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5185074200
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 27
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5198114595
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 27
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 18.0000018367
|
||
|
|
Number of Beta Electrons 18.0000018367
|
||
|
|
Total number of Electrons 36.0000036734
|
||
|
|
Exchange energy -33.7895063350
|
||
|
|
Correlation energy -1.5592296461
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.3487359811
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5198114595
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 28
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5233221988
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 28
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 18.0000003970
|
||
|
|
Number of Beta Electrons 18.0000003970
|
||
|
|
Total number of Electrons 36.0000007939
|
||
|
|
Exchange energy -33.7855349562
|
||
|
|
Correlation energy -1.5585243708
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.3440593269
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5233221988
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 29
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5250087437
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 29
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 18.0000019067
|
||
|
|
Number of Beta Electrons 18.0000019067
|
||
|
|
Total number of Electrons 36.0000038134
|
||
|
|
Exchange energy -33.7859020576
|
||
|
|
Correlation energy -1.5573243215
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.3432263790
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5250087437
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 30
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5256230000
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 30
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 18.0000047285
|
||
|
|
Number of Beta Electrons 18.0000047285
|
||
|
|
Total number of Electrons 36.0000094571
|
||
|
|
Exchange energy -33.7885542288
|
||
|
|
Correlation energy -1.5575138159
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.3460680446
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5256230000
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 31
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5258192885
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 31
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 18.0000020236
|
||
|
|
Number of Beta Electrons 18.0000020236
|
||
|
|
Total number of Electrons 36.0000040473
|
||
|
|
Exchange energy -33.7904984142
|
||
|
|
Correlation energy -1.5571293705
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.3476277846
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5258192885
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 32
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5260867453
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 32
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 18.0000022208
|
||
|
|
Number of Beta Electrons 18.0000022208
|
||
|
|
Total number of Electrons 36.0000044416
|
||
|
|
Exchange energy -33.7917530373
|
||
|
|
Correlation energy -1.5574256218
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.3491786592
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5260867453
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 33
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5262140761
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 33
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 18.0000037850
|
||
|
|
Number of Beta Electrons 18.0000037850
|
||
|
|
Total number of Electrons 36.0000075699
|
||
|
|
Exchange energy -33.7902563111
|
||
|
|
Correlation energy -1.5569803659
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.3472366770
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5262140761
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 34
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5263756520
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 34
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 18.0000021337
|
||
|
|
Number of Beta Electrons 18.0000021337
|
||
|
|
Total number of Electrons 36.0000042675
|
||
|
|
Exchange energy -33.7924566399
|
||
|
|
Correlation energy -1.5574247090
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.3498813489
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5263756520
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 35
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5266146232
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 35
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 18.0000045709
|
||
|
|
Number of Beta Electrons 18.0000045709
|
||
|
|
Total number of Electrons 36.0000091418
|
||
|
|
Exchange energy -33.7921219028
|
||
|
|
Correlation energy -1.5572626870
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.3493845898
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5266146232
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 36
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5266686654
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 36
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 18.0000018219
|
||
|
|
Number of Beta Electrons 18.0000018219
|
||
|
|
Total number of Electrons 36.0000036437
|
||
|
|
Exchange energy -33.7944251017
|
||
|
|
Correlation energy -1.5577173731
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.3521424748
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5266686654
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 37
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5268553987
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 37
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 18.0000041353
|
||
|
|
Number of Beta Electrons 18.0000041353
|
||
|
|
Total number of Electrons 36.0000082706
|
||
|
|
Exchange energy -33.7944134537
|
||
|
|
Correlation energy -1.5576246026
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.3520380563
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5268553987
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 38
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5269960663
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 38
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 18.0000017085
|
||
|
|
Number of Beta Electrons 18.0000017085
|
||
|
|
Total number of Electrons 36.0000034170
|
||
|
|
Exchange energy -33.7962785913
|
||
|
|
Correlation energy -1.5580230968
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.3543016880
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5269960663
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 39
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5271254050
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 39
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 18.0000052782
|
||
|
|
Number of Beta Electrons 18.0000052782
|
||
|
|
Total number of Electrons 36.0000105564
|
||
|
|
Exchange energy -33.7962780648
|
||
|
|
Correlation energy -1.5578843036
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.3541623684
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5271254050
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 40
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5273054573
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 40
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 18.0000032183
|
||
|
|
Number of Beta Electrons 18.0000032183
|
||
|
|
Total number of Electrons 36.0000064366
|
||
|
|
Exchange energy -33.7979235187
|
||
|
|
Correlation energy -1.5581921490
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.3561156677
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5273054573
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 41
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5274168899
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 41
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 18.0000096933
|
||
|
|
Number of Beta Electrons 18.0000096933
|
||
|
|
Total number of Electrons 36.0000193866
|
||
|
|
Exchange energy -33.7981043859
|
||
|
|
Correlation energy -1.5580560300
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.3561604159
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5274168899
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 42
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5275858636
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 42
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 18.0000088945
|
||
|
|
Number of Beta Electrons 18.0000088945
|
||
|
|
Total number of Electrons 36.0000177890
|
||
|
|
Exchange energy -33.7996828462
|
||
|
|
Correlation energy -1.5583100365
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.3579928826
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5275858636
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 43
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5277517378
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 43
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 18.0000135532
|
||
|
|
Number of Beta Electrons 18.0000135532
|
||
|
|
Total number of Electrons 36.0000271063
|
||
|
|
Exchange energy -33.8005737793
|
||
|
|
Correlation energy -1.5582485023
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.3588222816
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5277517378
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 44
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5279315095
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 44
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 18.0000137518
|
||
|
|
Number of Beta Electrons 18.0000137518
|
||
|
|
Total number of Electrons 36.0000275036
|
||
|
|
Exchange energy -33.8014685232
|
||
|
|
Correlation energy -1.5583389376
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.3598074608
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5279315095
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 45
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5281308295
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 45
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 18.0000129460
|
||
|
|
Number of Beta Electrons 18.0000129460
|
||
|
|
Total number of Electrons 36.0000258921
|
||
|
|
Exchange energy -33.8011727123
|
||
|
|
Correlation energy -1.5581242103
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.3592969226
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5281308295
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 46
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5282727484
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 46
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 18.0000130094
|
||
|
|
Number of Beta Electrons 18.0000130094
|
||
|
|
Total number of Electrons 36.0000260187
|
||
|
|
Exchange energy -33.7997527079
|
||
|
|
Correlation energy -1.5578989484
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.3576516563
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5282727484
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 47
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5283976535
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 47
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 18.0000132574
|
||
|
|
Number of Beta Electrons 18.0000132574
|
||
|
|
Total number of Electrons 36.0000265149
|
||
|
|
Exchange energy -33.7982018114
|
||
|
|
Correlation energy -1.5576306061
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.3558324175
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5283976535
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 48
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5285387302
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 48
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 18.0000126308
|
||
|
|
Number of Beta Electrons 18.0000126308
|
||
|
|
Total number of Electrons 36.0000252617
|
||
|
|
Exchange energy -33.7964782373
|
||
|
|
Correlation energy -1.5573548461
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.3538330834
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5285387302
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 49
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5287843954
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 49
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 18.0000106518
|
||
|
|
Number of Beta Electrons 18.0000106518
|
||
|
|
Total number of Electrons 36.0000213037
|
||
|
|
Exchange energy -33.7943356534
|
||
|
|
Correlation energy -1.5570265441
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.3513621974
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5287843954
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Energy
|
||
|
|
description: The SCF energy
|
||
|
|
geom. index: 50
|
||
|
|
prop. index: 1
|
||
|
|
SCF Energy: -575.5291504147
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ DFT_Energy
|
||
|
|
description: The DFT energy
|
||
|
|
geom. index: 50
|
||
|
|
prop. index: 1
|
||
|
|
Number of Alpha Electrons 18.0000084253
|
||
|
|
Number of Beta Electrons 18.0000084253
|
||
|
|
Total number of Electrons 36.0000168507
|
||
|
|
Exchange energy -33.7927014941
|
||
|
|
Correlation energy -1.5567654669
|
||
|
|
Correlation energy NL 0.0000000000
|
||
|
|
Exchange-Correlation energy -35.3494669610
|
||
|
|
Embedding correction 0.0000000000
|
||
|
|
Total DFT Energy (No VdW correction) -575.5291504147
|
||
|
|
# -----------------------------------------------------------
|
||
|
|
$ SCF_Electric_Properties
|
||
|
|
description: The SCF Calculated Electric Properties
|
||
|
|
geom. index: 50
|
||
|
|
prop. index: 1
|
||
|
|
Filename : cmmd.scfp
|
||
|
|
Do Dipole Moment Calculation : true
|
||
|
|
Do Quadrupole Moment Calculation : false
|
||
|
|
Do Polarizability Calculation : false
|
||
|
|
** Dipole moment part of electric properties **
|
||
|
|
Magnitude of dipole moment (Debye) : 7.2518962600
|
||
|
|
Electronic Contribution:
|
||
|
|
0
|
||
|
|
0 -9.378360
|
||
|
|
1 -0.156680
|
||
|
|
2 0.022018
|
||
|
|
Nuclear Contribution:
|
||
|
|
0
|
||
|
|
0 6.815460
|
||
|
|
1 -0.833768
|
||
|
|
2 -0.790454
|
||
|
|
Total Dipole moment:
|
||
|
|
0
|
||
|
|
0 -2.562900
|
||
|
|
1 -0.990448
|
||
|
|
2 -0.768436
|
||
|
|
# -------------------------------------------------------------
|
||
|
|
----------------------- !GEOMETRIES! ------------------------
|
||
|
|
# -------------------------------------------------------------
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 1
|
||
|
|
Coordinates:
|
||
|
|
0 C -2.845760000000 1.123110000000 -0.066340000000
|
||
|
|
1 Cl -4.622230000000 1.197540000000 -0.060680000000
|
||
|
|
2 O -1.453200000000 1.064940000000 -0.070520000000
|
||
|
|
3 H -2.799440000000 2.231460000000 -0.050620000000
|
||
|
|
4 H -2.866700000000 0.554510000000 0.886040000000
|
||
|
|
5 H -2.871310000000 0.583090000000 -1.035030000000
|
||
|
|
6 H -0.868530000000 1.392710000000 -0.822280000000
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 2
|
||
|
|
Coordinates:
|
||
|
|
0 C -2.844225315201 1.139112024195 -0.071957652479
|
||
|
|
1 Cl -4.692978211797 1.169200121293 -0.045161284762
|
||
|
|
2 O -1.390366602169 1.088216660457 -0.047168448681
|
||
|
|
3 H -2.833491640569 2.256261622297 -0.040202559372
|
||
|
|
4 H -2.860118737952 0.556041310469 0.875663426575
|
||
|
|
5 H -2.874644083254 0.607435983288 -1.055186487460
|
||
|
|
6 H -0.831345409059 1.331092278001 -0.835416993819
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 3
|
||
|
|
Coordinates:
|
||
|
|
0 C -2.842868468866 1.139811096581 -0.094379763832
|
||
|
|
1 Cl -4.761463062123 1.167357137144 0.003071287184
|
||
|
|
2 O -1.356630535426 1.044023014735 -0.047893358401
|
||
|
|
3 H -2.827196339372 2.282379417182 -0.072099725163
|
||
|
|
4 H -2.848790086724 0.559444932594 0.871081398575
|
||
|
|
5 H -2.902438477530 0.583664427276 -1.090211227282
|
||
|
|
6 H -0.787783029959 1.370679974488 -0.788998611081
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 4
|
||
|
|
Coordinates:
|
||
|
|
0 C -2.839469554118 1.143003218086 -0.082293884766
|
||
|
|
1 Cl -4.822610078019 1.165128889496 -0.024831284679
|
||
|
|
2 O -1.305120448915 1.081149709582 -0.033964591827
|
||
|
|
3 H -2.831150431172 2.252350694160 -0.046156263100
|
||
|
|
4 H -2.848461337306 0.564501406073 0.867153063121
|
||
|
|
5 H -2.881102138278 0.611014649803 -1.066606912569
|
||
|
|
6 H -0.799256012192 1.330211432800 -0.832730126180
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 5
|
||
|
|
Coordinates:
|
||
|
|
0 C -2.819769760697 1.135835024525 -0.090795133014
|
||
|
|
1 Cl -4.875024936764 1.180117340069 0.003665425921
|
||
|
|
2 O -1.290582793561 1.042122262845 -0.047783222931
|
||
|
|
3 H -2.846765693331 2.270673321679 -0.079254602095
|
||
|
|
4 H -2.831643055089 0.556098937723 0.866554579048
|
||
|
|
5 H -2.914679171261 0.589801254740 -1.081040281700
|
||
|
|
6 H -0.748704589297 1.372711858420 -0.790776765229
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 6
|
||
|
|
Coordinates:
|
||
|
|
0 C -2.837387309701 1.137891726230 -0.073876210600
|
||
|
|
1 Cl -4.901555198410 1.173228164494 -0.046546195493
|
||
|
|
2 O -1.243327051478 1.071126278810 -0.031802791428
|
||
|
|
3 H -2.814358345269 2.238426253885 -0.033456861424
|
||
|
|
4 H -2.848424386633 0.569823764161 0.869706068322
|
||
|
|
5 H -2.873746775235 0.609700185038 -1.046057576472
|
||
|
|
6 H -0.808370933275 1.347163627383 -0.857396432906
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 7
|
||
|
|
Coordinates:
|
||
|
|
0 C -2.868774088749 1.139514160549 -0.058595986898
|
||
|
|
1 Cl -4.912926247865 1.166469835156 -0.106658727044
|
||
|
|
2 O -1.219542723038 1.105023381628 -0.028638342633
|
||
|
|
3 H -2.759377602953 2.212785880595 0.022849118055
|
||
|
|
4 H -2.856268705414 0.582415223095 0.879927939860
|
||
|
|
5 H -2.820328712921 0.618263979854 -1.011017732439
|
||
|
|
6 H -0.889951919060 1.322887539122 -0.917296268902
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 8
|
||
|
|
Coordinates:
|
||
|
|
0 C -2.900895848462 1.144353510054 -0.049809733447
|
||
|
|
1 Cl -4.926152516373 1.157603374257 -0.157700374185
|
||
|
|
2 O -1.196577639447 1.143747306876 -0.026765996633
|
||
|
|
3 H -2.706100245647 2.196574590621 0.075480180847
|
||
|
|
4 H -2.854413512422 0.591275352993 0.885771081317
|
||
|
|
5 H -2.770783445290 0.624548495385 -0.986890974718
|
||
|
|
6 H -0.972246792358 1.289257369813 -0.959514183181
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 9
|
||
|
|
Coordinates:
|
||
|
|
0 C -2.930987740471 1.151959805034 -0.045830800808
|
||
|
|
1 Cl -4.946230128754 1.149027404268 -0.198204961364
|
||
|
|
2 O -1.170302566982 1.187873368637 -0.024501878340
|
||
|
|
3 H -2.657360824301 2.178425548822 0.116646571631
|
||
|
|
4 H -2.843371836305 0.595950929498 0.883292152898
|
||
|
|
5 H -2.727915823277 0.636116929498 -0.967665662528
|
||
|
|
6 H -1.051001079911 1.248006014244 -0.983165421489
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 10
|
||
|
|
Coordinates:
|
||
|
|
0 C -2.961145273957 1.160176945899 -0.045240753709
|
||
|
|
1 Cl -4.973353590555 1.141435012132 -0.225002986682
|
||
|
|
2 O -1.142681466043 1.237758088134 -0.022620793300
|
||
|
|
3 H -2.612595779635 2.157714483115 0.141525670924
|
||
|
|
4 H -2.825841997719 0.594445609946 0.871298334691
|
||
|
|
5 H -2.696583761338 0.653514265086 -0.952623117492
|
||
|
|
6 H -1.114968130753 1.202315595688 -0.986766354431
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 11
|
||
|
|
Coordinates:
|
||
|
|
0 C -2.993519383243 1.168182451744 -0.046849324485
|
||
|
|
1 Cl -5.009135012337 1.133997351130 -0.233935325866
|
||
|
|
2 O -1.114878915593 1.292284518400 -0.020827361248
|
||
|
|
3 H -2.573519600073 2.136068786195 0.149434761816
|
||
|
|
4 H -2.806574320140 0.586934192259 0.850152608549
|
||
|
|
5 H -2.682641615721 0.675755661382 -0.944856647942
|
||
|
|
6 H -1.146901152893 1.154137038890 -0.972548710825
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 12
|
||
|
|
Coordinates:
|
||
|
|
0 C -3.027649244688 1.175807939254 -0.049491249323
|
||
|
|
1 Cl -5.052432866052 1.125163285328 -0.224764404576
|
||
|
|
2 O -1.085205962861 1.348380891342 -0.019196004631
|
||
|
|
3 H -2.544225183975 2.117858734782 0.145276833174
|
||
|
|
4 H -2.791492492188 0.575119942771 0.823032087636
|
||
|
|
5 H -2.688180151559 0.701846468747 -0.947732498055
|
||
|
|
6 H -1.137984098678 1.103182737776 -0.946554764225
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 13
|
||
|
|
Coordinates:
|
||
|
|
0 C -3.062769702298 1.182440220967 -0.052573590664
|
||
|
|
1 Cl -5.100122331080 1.115203383412 -0.198309519704
|
||
|
|
2 O -1.049262803349 1.402883369641 -0.016977068458
|
||
|
|
3 H -2.527810525435 2.107205873660 0.130034875865
|
||
|
|
4 H -2.784234595740 0.558242457186 0.792222651607
|
||
|
|
5 H -2.713120704159 0.730340941832 -0.962851282760
|
||
|
|
6 H -1.089849337939 1.051043753302 -0.910976065887
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 14
|
||
|
|
Coordinates:
|
||
|
|
0 C -3.019380266908 1.173218212066 -0.048203278172
|
||
|
|
1 Cl -5.095177818143 1.121884219245 -0.192073991180
|
||
|
|
2 O -1.042101140814 1.378989548512 -0.023953394807
|
||
|
|
3 H -2.560036201775 2.098289235594 0.117836122727
|
||
|
|
4 H -2.825634147958 0.564520722873 0.796419358759
|
||
|
|
5 H -2.758191266193 0.720027103357 -0.943712219309
|
||
|
|
6 H -1.026649158209 1.090430958353 -0.925742598018
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 15
|
||
|
|
Coordinates:
|
||
|
|
0 C -3.064137947835 1.179888234712 -0.056895988506
|
||
|
|
1 Cl -5.129659065012 1.116381640930 -0.169958717135
|
||
|
|
2 O -1.020267016591 1.420112600575 -0.015319260113
|
||
|
|
3 H -2.540292463710 2.091003182865 0.104327333782
|
||
|
|
4 H -2.793988133519 0.552932104547 0.764432819306
|
||
|
|
5 H -2.753907626612 0.741569017409 -0.957961007142
|
||
|
|
6 H -1.024917746722 1.045473218962 -0.888055180193
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 16
|
||
|
|
Coordinates:
|
||
|
|
0 C -3.108540494588 1.183334235455 -0.063775105085
|
||
|
|
1 Cl -5.153352263150 1.113529072187 -0.141369656730
|
||
|
|
2 O -1.004577492469 1.466895324875 -0.008945606779
|
||
|
|
3 H -2.522576792427 2.075923738165 0.086128516109
|
||
|
|
4 H -2.769352089302 0.542014969917 0.731518695129
|
||
|
|
5 H -2.760882110778 0.764892804752 -0.978805468545
|
||
|
|
6 H -1.007888757286 1.000769854648 -0.844181374099
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 17
|
||
|
|
Coordinates:
|
||
|
|
0 C -3.153468895563 1.183060077660 -0.071363676681
|
||
|
|
1 Cl -5.166174401630 1.112864177200 -0.110608381482
|
||
|
|
2 O -0.991031500431 1.515873088524 -0.009640482115
|
||
|
|
3 H -2.502100778511 2.053508595577 0.067045169967
|
||
|
|
4 H -2.755033029402 0.532395843670 0.698089187528
|
||
|
|
5 H -2.780714177125 0.786341958719 -0.998949600168
|
||
|
|
6 H -0.978647217339 0.963316258650 -0.794002217049
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 18
|
||
|
|
Coordinates:
|
||
|
|
0 C -3.198741970353 1.179700403817 -0.079004256397
|
||
|
|
1 Cl -5.163186338039 1.118441724861 -0.082784954029
|
||
|
|
2 O -0.985096917265 1.569092727549 -0.015887785855
|
||
|
|
3 H -2.471731878053 2.016103275770 0.050629989865
|
||
|
|
4 H -2.751322693145 0.524940545391 0.668662122095
|
||
|
|
5 H -2.806169502099 0.799509410442 -1.017494164626
|
||
|
|
6 H -0.950920701046 0.939571912169 -0.743550951053
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 19
|
||
|
|
Coordinates:
|
||
|
|
0 C -3.241988005149 1.173040291089 -0.086559908640
|
||
|
|
1 Cl -5.150831105264 1.131852461201 -0.056958921093
|
||
|
|
2 O -0.982303028071 1.629171576311 -0.026941621031
|
||
|
|
3 H -2.428148028752 1.964355432392 0.032850842354
|
||
|
|
4 H -2.760589004614 0.513317957160 0.643114489656
|
||
|
|
5 H -2.841166291874 0.803177120434 -1.034183220120
|
||
|
|
6 H -0.922144536276 0.932445161414 -0.690751661125
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 20
|
||
|
|
Coordinates:
|
||
|
|
0 C -3.281149409863 1.165527146543 -0.093347112377
|
||
|
|
1 Cl -5.137629424734 1.148452514427 -0.031970732611
|
||
|
|
2 O -0.977929400129 1.694691974511 -0.041996572875
|
||
|
|
3 H -2.370206673573 1.905747129972 0.012817219339
|
||
|
|
4 H -2.783399393938 0.494873927608 0.621447929431
|
||
|
|
5 H -2.886469680768 0.800050118981 -1.051734514702
|
||
|
|
6 H -0.890386016996 0.938017187958 -0.634646216205
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 21
|
||
|
|
Coordinates:
|
||
|
|
0 C -3.239809933886 1.168690268249 -0.086586154379
|
||
|
|
1 Cl -5.149127662064 1.150039903530 -0.048963129182
|
||
|
|
2 O -0.978829389626 1.645921307744 -0.026525904619
|
||
|
|
3 H -2.432695265704 1.955729230932 0.025961164623
|
||
|
|
4 H -2.773583449798 0.495637152829 0.641717682707
|
||
|
|
5 H -2.859041039578 0.788456214790 -1.040970136383
|
||
|
|
6 H -0.894083259345 0.942885921925 -0.684063522768
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 22
|
||
|
|
Coordinates:
|
||
|
|
0 C -3.278500299185 1.168866702800 -0.092256792889
|
||
|
|
1 Cl -5.138398875824 1.144967225927 -0.031979706275
|
||
|
|
2 O -0.977093154612 1.697689647300 -0.040573269268
|
||
|
|
3 H -2.358475481016 1.905984320154 0.009792792809
|
||
|
|
4 H -2.791832599619 0.490860311941 0.624209814697
|
||
|
|
5 H -2.892579318106 0.798165687357 -1.053847008504
|
||
|
|
6 H -0.890290271637 0.940826104520 -0.634775830571
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 23
|
||
|
|
Coordinates:
|
||
|
|
0 C -3.294205962009 1.158600394675 -0.096431707207
|
||
|
|
1 Cl -5.158436051304 1.167748752434 -0.004376818888
|
||
|
|
2 O -0.952705446202 1.762677849274 -0.052683811382
|
||
|
|
3 H -2.292591824742 1.878134640465 -0.015642994905
|
||
|
|
4 H -2.841846533879 0.443820150967 0.608543208316
|
||
|
|
5 H -2.959773365301 0.771182077373 -1.074150863051
|
||
|
|
6 H -0.827610816563 0.965196134814 -0.584687012883
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 24
|
||
|
|
Coordinates:
|
||
|
|
0 C -3.264633835328 1.161655095836 -0.088469076359
|
||
|
|
1 Cl -5.176041903787 1.159628521120 -0.026584024061
|
||
|
|
2 O -0.962184760450 1.694581157492 -0.034523944560
|
||
|
|
3 H -2.374676757026 1.933193841047 0.001784620815
|
||
|
|
4 H -2.797651966146 0.469105934404 0.618135595406
|
||
|
|
5 H -2.903068724527 0.780068457003 -1.049780098010
|
||
|
|
6 H -0.848912052736 0.949126993098 -0.639993073230
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 25
|
||
|
|
Coordinates:
|
||
|
|
0 C -3.232811175289 1.161418798289 -0.081716360881
|
||
|
|
1 Cl -5.192434708036 1.170064098390 -0.036481570505
|
||
|
|
2 O -0.958627452821 1.641746010275 -0.014475268937
|
||
|
|
3 H -2.460505940335 1.970457151190 0.004456178411
|
||
|
|
4 H -2.776372717964 0.474437274883 0.635058548718
|
||
|
|
5 H -2.875413025357 0.774003844698 -1.041414338911
|
||
|
|
6 H -0.831004980199 0.955232822275 -0.684857187895
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 26
|
||
|
|
Coordinates:
|
||
|
|
0 C -3.247083405445 1.149118413105 -0.089086499110
|
||
|
|
1 Cl -5.196947360272 1.185353922312 -0.005878594960
|
||
|
|
2 O -0.933401101013 1.715065244851 -0.031563095068
|
||
|
|
3 H -2.385637720581 1.959966713710 -0.015197641053
|
||
|
|
4 H -2.841709020969 0.420665306691 0.624062795856
|
||
|
|
5 H -2.957605795998 0.744400024898 -1.070873474808
|
||
|
|
6 H -0.764785595722 0.972790374434 -0.630893490856
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 27
|
||
|
|
Coordinates:
|
||
|
|
0 C -3.216269043136 1.150396901484 -0.083915520685
|
||
|
|
1 Cl -5.216453028746 1.183195839691 -0.008697103878
|
||
|
|
2 O -0.921588041213 1.655892409232 -0.011898363028
|
||
|
|
3 H -2.477365580726 2.022871144380 -0.016257789674
|
||
|
|
4 H -2.827807563336 0.423886933172 0.635167023526
|
||
|
|
5 H -2.946460202360 0.743686638262 -1.067523148252
|
||
|
|
6 H -0.721226540483 0.967430133778 -0.666305098009
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 28
|
||
|
|
Coordinates:
|
||
|
|
0 C -3.219466528185 1.125515798231 -0.096863235586
|
||
|
|
1 Cl -5.211195435839 1.226049902922 0.027146822960
|
||
|
|
2 O -0.889117457114 1.741907027978 -0.024802623923
|
||
|
|
3 H -2.414982063599 1.975605269336 -0.040037333841
|
||
|
|
4 H -2.908147773383 0.366000140953 0.629898102728
|
||
|
|
5 H -3.041777000197 0.700281839413 -1.099185034242
|
||
|
|
6 H -0.642483741683 1.012000021167 -0.615586698095
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 29
|
||
|
|
Coordinates:
|
||
|
|
0 C -3.185658034478 1.112786108910 -0.103336686116
|
||
|
|
1 Cl -5.221461056765 1.246056979692 0.042402317182
|
||
|
|
2 O -0.855802359195 1.715480503476 -0.006590676469
|
||
|
|
3 H -2.504385204012 2.005173158907 -0.052555509622
|
||
|
|
4 H -2.929101171381 0.353898785759 0.639940999793
|
||
|
|
5 H -3.076508370675 0.683090753845 -1.110828985082
|
||
|
|
6 H -0.554253803494 1.030873709412 -0.628461459685
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 30
|
||
|
|
Coordinates:
|
||
|
|
0 C -3.189590083626 1.094063461995 -0.112820648630
|
||
|
|
1 Cl -5.203980616779 1.275477869126 0.052935087079
|
||
|
|
2 O -0.843922893987 1.758684993707 -0.012860303529
|
||
|
|
3 H -2.473792393588 1.967401350838 -0.053961046717
|
||
|
|
4 H -2.967401949652 0.332679264130 0.640012806959
|
||
|
|
5 H -3.116923195542 0.659942946371 -1.120869082746
|
||
|
|
6 H -0.531558866826 1.059110113834 -0.611866812416
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 31
|
||
|
|
Coordinates:
|
||
|
|
0 C -3.174104251601 1.093895390736 -0.114760876903
|
||
|
|
1 Cl -5.207962498884 1.271661447581 0.051965388701
|
||
|
|
2 O -0.831433918384 1.725857306385 -0.002287345286
|
||
|
|
3 H -2.535399435458 1.993880970171 -0.051524783200
|
||
|
|
4 H -2.960511768137 0.342965707432 0.647376244705
|
||
|
|
5 H -3.114836597973 0.662041554121 -1.121657051878
|
||
|
|
6 H -0.502921529564 1.057057623574 -0.628541576139
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 32
|
||
|
|
Coordinates:
|
||
|
|
0 C -3.182520600354 1.084359200769 -0.117874056539
|
||
|
|
1 Cl -5.195063575668 1.287589590325 0.050492677303
|
||
|
|
2 O -0.830958836382 1.749907215459 -0.006806876305
|
||
|
|
3 H -2.509472792354 1.970956309557 -0.045156572971
|
||
|
|
4 H -2.973927421630 0.334538468509 0.648160957474
|
||
|
|
5 H -3.124095770481 0.650414891724 -1.123686918025
|
||
|
|
6 H -0.511131003131 1.069594323657 -0.624559210937
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 33
|
||
|
|
Coordinates:
|
||
|
|
0 C -3.167022677370 1.103557456868 -0.113589209476
|
||
|
|
1 Cl -5.212723742463 1.247372330947 0.044812533661
|
||
|
|
2 O -0.832000848028 1.687801468324 0.002595892376
|
||
|
|
3 H -2.575929423932 2.029183070346 -0.043128669420
|
||
|
|
4 H -2.940879762751 0.363526788245 0.653302734643
|
||
|
|
5 H -3.096988964696 0.676855596711 -1.119812697372
|
||
|
|
6 H -0.501624580760 1.039063288559 -0.643610584412
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 34
|
||
|
|
Coordinates:
|
||
|
|
0 C -3.180896147632 1.088516690617 -0.116975634392
|
||
|
|
1 Cl -5.193963613564 1.275947365976 0.041054876191
|
||
|
|
2 O -0.829505535693 1.727048777739 -0.003490857410
|
||
|
|
3 H -2.536761422875 1.989551661793 -0.033792943863
|
||
|
|
4 H -2.960797263600 0.349051663844 0.655025614002
|
||
|
|
5 H -3.108002946892 0.657267695947 -1.121714296005
|
||
|
|
6 H -0.517243069744 1.059976144085 -0.639536758523
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 35
|
||
|
|
Coordinates:
|
||
|
|
0 C -3.174346688357 1.099179920291 -0.114913898137
|
||
|
|
1 Cl -5.200242664222 1.251798222854 0.034538719338
|
||
|
|
2 O -0.829392207502 1.692022272789 0.000545287019
|
||
|
|
3 H -2.574139417403 2.021155802209 -0.026863154431
|
||
|
|
4 H -2.941910863124 0.368386229704 0.660063745713
|
||
|
|
5 H -3.089937539906 0.673071571600 -1.119746584920
|
||
|
|
6 H -0.517200619485 1.041745980551 -0.653054114582
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 36
|
||
|
|
Coordinates:
|
||
|
|
0 C -3.188864189245 1.083023514734 -0.117595049510
|
||
|
|
1 Cl -5.183084911074 1.287978622115 0.035144129787
|
||
|
|
2 O -0.828043535810 1.740547042081 -0.004801557669
|
||
|
|
3 H -2.524054999546 1.971547876566 -0.026124974767
|
||
|
|
4 H -2.965463693664 0.346530531404 0.657601727843
|
||
|
|
5 H -3.105709224031 0.649363832618 -1.120622035413
|
||
|
|
6 H -0.531949446630 1.068368580482 -0.643032240270
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 37
|
||
|
|
Coordinates:
|
||
|
|
0 C -3.185172876750 1.091253984350 -0.115733667521
|
||
|
|
1 Cl -5.185531119277 1.267031719955 0.026539421996
|
||
|
|
2 O -0.825541781764 1.710138760373 -0.001437850253
|
||
|
|
3 H -2.557772869190 1.999053582437 -0.015786476595
|
||
|
|
4 H -2.949408425195 0.364397809138 0.663668508659
|
||
|
|
5 H -3.087423242842 0.662882724721 -1.118486693145
|
||
|
|
6 H -0.536319684982 1.052601419025 -0.658193243141
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 38
|
||
|
|
Coordinates:
|
||
|
|
0 C -3.196979832680 1.077854825609 -0.117854779557
|
||
|
|
1 Cl -5.171122185774 1.299263059484 0.028232998038
|
||
|
|
2 O -0.826703201664 1.751735276829 -0.004961810175
|
||
|
|
3 H -2.512826836104 1.955806438624 -0.018206691036
|
||
|
|
4 H -2.968938498380 0.344615061382 0.660386748389
|
||
|
|
5 H -3.101320808396 0.641521505939 -1.118713176492
|
||
|
|
6 H -0.549278637003 1.076563832133 -0.648313289167
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 39
|
||
|
|
Coordinates:
|
||
|
|
0 C -3.192494796698 1.088799425064 -0.115013934078
|
||
|
|
1 Cl -5.174853180648 1.271037877536 0.017057309094
|
||
|
|
2 O -0.821213331492 1.712329781560 -0.000804331596
|
||
|
|
3 H -2.557352152494 1.991635394039 -0.004846450259
|
||
|
|
4 H -2.948725529828 0.367581208147 0.668052188930
|
||
|
|
5 H -3.077238154218 0.660339038475 -1.115680090421
|
||
|
|
6 H -0.555292854622 1.055637275180 -0.668194691669
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 40
|
||
|
|
Coordinates:
|
||
|
|
0 C -3.201646450261 1.078710571308 -0.116117476420
|
||
|
|
1 Cl -5.161907636227 1.294084547500 0.015136564004
|
||
|
|
2 O -0.819245589302 1.739076502548 -0.001826980778
|
||
|
|
3 H -2.530138723087 1.962750143714 -0.003943941045
|
||
|
|
4 H -2.962072417390 0.355159161081 0.667848459695
|
||
|
|
5 H -3.083718486424 0.644317952818 -1.114689922642
|
||
|
|
6 H -0.568440697308 1.073261121032 -0.665836702816
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 41
|
||
|
|
Coordinates:
|
||
|
|
0 C -3.196974326909 1.092384628612 -0.112484051653
|
||
|
|
1 Cl -5.166817253650 1.260344651602 0.002768677233
|
||
|
|
2 O -0.813367725807 1.694313188449 0.002059737052
|
||
|
|
3 H -2.579206652862 2.001962017057 0.010555857275
|
||
|
|
4 H -2.938370048779 0.381746325235 0.675454880466
|
||
|
|
5 H -3.055174480801 0.668051553524 -1.110647346056
|
||
|
|
6 H -0.577259511193 1.048557635521 -0.687137754317
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 42
|
||
|
|
Coordinates:
|
||
|
|
0 C -3.205929652186 1.082544448484 -0.112526811497
|
||
|
|
1 Cl -5.153238486445 1.280957893677 -0.002388542027
|
||
|
|
2 O -0.805776860438 1.714928390681 0.002877374178
|
||
|
|
3 H -2.561075210549 1.978967377856 0.013246231982
|
||
|
|
4 H -2.950785969562 0.371667908519 0.677786641856
|
||
|
|
5 H -3.057239980537 0.652877068826 -1.107969204352
|
||
|
|
6 H -0.593123840282 1.065416911957 -0.690455690141
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 43
|
||
|
|
Coordinates:
|
||
|
|
0 C -3.204479210111 1.092298019594 -0.108406992339
|
||
|
|
1 Cl -5.152585733857 1.254822984993 -0.017112321875
|
||
|
|
2 O -0.793860659034 1.676428863040 0.007362817085
|
||
|
|
3 H -2.605694910591 2.009370434393 0.028232534446
|
||
|
|
4 H -2.932859053030 0.394010113554 0.686336116438
|
||
|
|
5 H -3.028775436371 0.671711637936 -1.101889720266
|
||
|
|
6 H -0.608914997006 1.048717946490 -0.713952433487
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 44
|
||
|
|
Coordinates:
|
||
|
|
0 C -3.212543966873 1.083641181120 -0.106173889576
|
||
|
|
1 Cl -5.140904925959 1.270978229964 -0.025598016759
|
||
|
|
2 O -0.775644387892 1.687198654915 0.011131840006
|
||
|
|
3 H -2.600105159827 1.995309533718 0.030214229686
|
||
|
|
4 H -2.944644007659 0.385998490023 0.691392792276
|
||
|
|
5 H -3.025182147065 0.658713842357 -1.096225566166
|
||
|
|
6 H -0.628145404726 1.065520067903 -0.724171389467
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 45
|
||
|
|
Coordinates:
|
||
|
|
0 C -3.213872211953 1.085377575352 -0.100653302924
|
||
|
|
1 Cl -5.139517561083 1.262446107359 -0.038213238994
|
||
|
|
2 O -0.750074710026 1.664060452001 0.018635666251
|
||
|
|
3 H -2.629094155177 2.010257113911 0.034878749077
|
||
|
|
4 H -2.942427532951 0.393031838668 0.699561265534
|
||
|
|
5 H -3.006682121713 0.663506680151 -1.087840504930
|
||
|
|
6 H -0.645501707097 1.068680232559 -0.745798634013
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 46
|
||
|
|
Coordinates:
|
||
|
|
0 C -3.216704452838 1.082386156353 -0.096561851637
|
||
|
|
1 Cl -5.139055031805 1.266721662140 -0.044810681993
|
||
|
|
2 O -0.728313849850 1.658159361690 0.025561282703
|
||
|
|
3 H -2.633899400303 2.010865418744 0.031377360837
|
||
|
|
4 H -2.950016432579 0.389168258359 0.704605781796
|
||
|
|
5 H -3.001916126013 0.657189205546 -1.081491878119
|
||
|
|
6 H -0.657264706611 1.082869937169 -0.758110013586
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 47
|
||
|
|
Coordinates:
|
||
|
|
0 C -3.217570132052 1.079889896281 -0.092911542787
|
||
|
|
1 Cl -5.141015695502 1.270763311055 -0.049881434233
|
||
|
|
2 O -0.708125229054 1.648897642579 0.034003629441
|
||
|
|
3 H -2.638416838928 2.011341482146 0.026000045286
|
||
|
|
4 H -2.958631318702 0.386296867510 0.710248864783
|
||
|
|
5 H -3.001077298453 0.649467141381 -1.075920423132
|
||
|
|
6 H -0.662333487309 1.100703659048 -0.770969139358
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 48
|
||
|
|
Coordinates:
|
||
|
|
0 C -3.217388050829 1.077588023552 -0.089283799535
|
||
|
|
1 Cl -5.144017115308 1.274497969721 -0.055786110971
|
||
|
|
2 O -0.690404204065 1.632527567821 0.044656089468
|
||
|
|
3 H -2.642840209831 2.012726857688 0.020127236794
|
||
|
|
4 H -2.967245144502 0.385685468141 0.717801803090
|
||
|
|
5 H -3.001448490098 0.639666111002 -1.069551222612
|
||
|
|
6 H -0.663826785367 1.124668002076 -0.787393996234
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 49
|
||
|
|
Coordinates:
|
||
|
|
0 C -3.217072043643 1.073216227390 -0.084143512724
|
||
|
|
1 Cl -5.147285092631 1.282905261633 -0.066837767211
|
||
|
|
2 O -0.669195658955 1.598494961491 0.061825395141
|
||
|
|
3 H -2.646745150747 2.011901144032 0.011457523284
|
||
|
|
4 H -2.979881631106 0.387944247761 0.732107466824
|
||
|
|
5 H -3.002190921501 0.620131818594 -1.058161592540
|
||
|
|
6 H -0.664799501416 1.172766339099 -0.815677512776
|
||
|
|
------------------------ !GEOMETRY! -------------------------
|
||
|
|
Number of atoms: 7
|
||
|
|
Geometry Index: 50
|
||
|
|
Coordinates:
|
||
|
|
0 C -3.216251245446 1.067008331281 -0.078848282269
|
||
|
|
1 Cl -5.149081878489 1.296017405922 -0.082753871347
|
||
|
|
2 O -0.652148625574 1.539846394064 0.080463024528
|
||
|
|
3 H -2.650307414568 2.008165731940 0.000916388721
|
||
|
|
4 H -2.992468147683 0.396607884001 0.753007376717
|
||
|
|
5 H -3.001607083059 0.590667056005 -1.041643452995
|
||
|
|
6 H -0.665305605182 1.249047196787 -0.850571183355
|