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1582 lines
76 KiB
1582 lines
76 KiB
------------------------------------------------------------- |
|
----------------------- !PROPERTIES! ------------------------ |
|
------------------------------------------------------------- |
|
# ----------------------------------------------------------- |
|
$ 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
|
|
|