You can not select more than 25 topics
Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
193 lines
8.5 KiB
193 lines
8.5 KiB
2 years ago
|
22
|
||
|
|
Coordinates from ORCA-job cmmd E -24.299620455070
|
||
|
|
C -1.725240 0.119920 0.813870
|
||
|
|
C -1.484880 -1.019420 -0.160120
|
||
|
|
C -0.085570 -0.765670 -0.712320
|
||
|
|
C 1.044960 -1.324190 0.165240
|
||
|
|
C 1.718310 -0.124670 0.817500
|
||
|
|
C 1.480690 1.016080 -0.155250
|
||
|
|
C 0.082270 0.763840 -0.710460
|
||
|
|
C -1.047980 1.320790 0.167740
|
||
|
|
H -1.260210 -0.102750 1.781010
|
||
|
|
H -2.791150 0.295240 0.986430
|
||
|
|
H -2.217220 -0.965940 -0.975640
|
||
|
|
H -1.588450 -1.998500 0.316400
|
||
|
|
H 0.001250 -1.183270 -1.721800
|
||
|
|
H 1.770250 -1.843610 -0.474190
|
||
|
|
H 0.699930 -2.046300 0.911040
|
||
|
|
H 2.784520 -0.299540 0.991200
|
||
|
|
H 1.251920 0.094270 1.784860
|
||
|
|
H 2.214410 0.963270 -0.969600
|
||
|
|
H 1.584150 1.994690 0.322370
|
||
|
|
H -0.003520 1.183550 -1.719180
|
||
|
|
H -1.770860 1.845420 -0.469780
|
||
|
|
H -0.702050 2.038840 0.917520
|
||
|
|
22
|
||
|
|
Coordinates from ORCA-job cmmd E -24.300403307080
|
||
|
|
C -1.709132 0.115048 0.826880
|
||
|
|
C -1.487578 -1.020249 -0.164171
|
||
|
|
C -0.087098 -0.768140 -0.722859
|
||
|
|
C 1.044630 -1.326248 0.159829
|
||
|
|
C 1.702747 -0.120052 0.829946
|
||
|
|
C 1.483786 1.017132 -0.159357
|
||
|
|
C 0.084088 0.766620 -0.720867
|
||
|
|
C -1.048130 1.322791 0.162264
|
||
|
|
H -1.220711 -0.112775 1.776421
|
||
|
|
H -2.767293 0.286107 1.027865
|
||
|
|
H -2.223486 -0.956290 -0.969999
|
||
|
|
H -1.586266 -2.001512 0.300410
|
||
|
|
H -0.002435 -1.182897 -1.730211
|
||
|
|
H 1.776008 -1.841904 -0.467851
|
||
|
|
H 0.685755 -2.046335 0.894657
|
||
|
|
H 2.760757 -0.291127 1.032519
|
||
|
|
H 1.212674 0.104640 1.779268
|
||
|
|
H 2.221057 0.953970 -0.964009
|
||
|
|
H 1.582348 1.997725 0.306717
|
||
|
|
H 0.000571 1.183628 -1.727369
|
||
|
|
H -1.777706 1.842783 -0.463950
|
||
|
|
H -0.689056 2.039136 0.900706
|
||
|
|
22
|
||
|
|
Coordinates from ORCA-job cmmd E -24.300625110610
|
||
|
|
C -1.688892 0.110555 0.838929
|
||
|
|
C -1.487880 -1.018290 -0.167108
|
||
|
|
C -0.088001 -0.769291 -0.731798
|
||
|
|
C 1.043682 -1.325583 0.154806
|
||
|
|
C 1.683125 -0.115834 0.841502
|
||
|
|
C 1.484275 1.015358 -0.162300
|
||
|
|
C 0.085172 0.767987 -0.729671
|
||
|
|
C -1.047503 1.322045 0.157119
|
||
|
|
H -1.173838 -0.122387 1.770474
|
||
|
|
H -2.740485 0.277951 1.068830
|
||
|
|
H -2.227954 -0.939663 -0.965143
|
||
|
|
H -1.583761 -2.004133 0.285749
|
||
|
|
H -0.005328 -1.182022 -1.738588
|
||
|
|
H 1.784243 -1.833370 -0.464143
|
||
|
|
H 0.671687 -2.047435 0.879948
|
||
|
|
H 2.734248 -0.283624 1.073308
|
||
|
|
H 1.166063 0.114491 1.772522
|
||
|
|
H 2.225628 0.937925 -0.959263
|
||
|
|
H 1.579857 2.000291 0.292581
|
||
|
|
H 0.003743 1.183225 -1.735509
|
||
|
|
H -1.786675 1.833075 -0.460894
|
||
|
|
H -0.675878 2.040782 0.885491
|
||
|
|
22
|
||
|
|
Coordinates from ORCA-job cmmd E -24.300658534300
|
||
|
|
C -1.683044 0.109671 0.842540
|
||
|
|
C -1.487918 -1.016665 -0.166983
|
||
|
|
C -0.088217 -0.769447 -0.733107
|
||
|
|
C 1.044132 -1.324679 0.153495
|
||
|
|
C 1.677508 -0.115054 0.844955
|
||
|
|
C 1.484328 1.013785 -0.162146
|
||
|
|
C 0.085421 0.768184 -0.730926
|
||
|
|
C -1.048036 1.321107 0.155745
|
||
|
|
H -1.159198 -0.124866 1.768748
|
||
|
|
H -2.733089 0.276104 1.081191
|
||
|
|
H -2.228551 -0.930780 -0.963992
|
||
|
|
H -1.585189 -2.004851 0.281233
|
||
|
|
H -0.006427 -1.182147 -1.740251
|
||
|
|
H 1.788442 -1.826774 -0.465552
|
||
|
|
H 0.670352 -2.050064 0.874996
|
||
|
|
H 2.727029 -0.281989 1.085508
|
||
|
|
H 1.151587 0.116998 1.770600
|
||
|
|
H 2.226192 0.929376 -0.958172
|
||
|
|
H 1.581191 2.000949 0.288380
|
||
|
|
H 0.004934 1.183520 -1.737080
|
||
|
|
H -1.791083 1.825917 -0.462620
|
||
|
|
H -0.674835 2.043756 0.880278
|
||
|
|
22
|
||
|
|
Coordinates from ORCA-job cmmd E -24.300678425300
|
||
|
|
C -1.679506 0.109965 0.845350
|
||
|
|
C -1.487907 -1.014891 -0.165490
|
||
|
|
C -0.088461 -0.769531 -0.732743
|
||
|
|
C 1.045298 -1.324031 0.152235
|
||
|
|
C 1.674171 -0.115440 0.847637
|
||
|
|
C 1.484310 1.012056 -0.160594
|
||
|
|
C 0.085683 0.768292 -0.730515
|
||
|
|
C -1.049284 1.320426 0.154403
|
||
|
|
H -1.149225 -0.125125 1.768088
|
||
|
|
H -2.728516 0.275701 1.090181
|
||
|
|
H -2.228031 -0.922067 -0.962812
|
||
|
|
H -1.588094 -2.005009 0.278512
|
||
|
|
H -0.008091 -1.182838 -1.740143
|
||
|
|
H 1.792681 -1.818304 -0.469956
|
||
|
|
H 0.673286 -2.055248 0.869460
|
||
|
|
H 2.722660 -0.281771 1.094218
|
||
|
|
H 1.141890 0.117227 1.769860
|
||
|
|
H 2.225618 0.921062 -0.957034
|
||
|
|
H 1.583975 2.001035 0.286042
|
||
|
|
H 0.006702 1.184357 -1.736891
|
||
|
|
H -1.795546 1.816846 -0.467384
|
||
|
|
H -0.678084 2.049339 0.874415
|
||
|
|
22
|
||
|
|
Coordinates from ORCA-job cmmd E -24.300683906960
|
||
|
|
C -1.679004 0.111083 0.846262
|
||
|
|
C -1.487774 -1.014271 -0.163796
|
||
|
|
C -0.088697 -0.769539 -0.732111
|
||
|
|
C 1.046183 -1.324330 0.151061
|
||
|
|
C 1.673727 -0.116588 0.848520
|
||
|
|
C 1.484164 1.011456 -0.158851
|
||
|
|
C 0.085921 0.768309 -0.729871
|
||
|
|
C -1.050218 1.320713 0.153178
|
||
|
|
H -1.147302 -0.123035 1.768607
|
||
|
|
H -2.727718 0.276560 1.092502
|
||
|
|
H -2.227597 -0.919980 -0.961478
|
||
|
|
H -1.589297 -2.004506 0.279483
|
||
|
|
H -0.009687 -1.183453 -1.739420
|
||
|
|
H 1.794361 -1.814113 -0.474068
|
||
|
|
H 0.677052 -2.059360 0.865783
|
||
|
|
H 2.721959 -0.282692 1.096332
|
||
|
|
H 1.140182 0.115087 1.770437
|
||
|
|
H 2.225163 0.919161 -0.955679
|
||
|
|
H 1.585116 2.000505 0.287191
|
||
|
|
H 0.008358 1.185007 -1.736149
|
||
|
|
H -1.797349 1.812418 -0.471664
|
||
|
|
H -0.682013 2.053620 0.870572
|
||
|
|
22
|
||
|
|
Coordinates from ORCA-job cmmd E -24.300687361530
|
||
|
|
C -1.678599 0.112925 0.847033
|
||
|
|
C -1.487456 -1.013868 -0.161409
|
||
|
|
C -0.089093 -0.769496 -0.731792
|
||
|
|
C 1.047194 -1.325156 0.148943
|
||
|
|
C 1.673355 -0.118447 0.849285
|
||
|
|
C 1.483824 1.011070 -0.156406
|
||
|
|
C 0.086316 0.768274 -0.729552
|
||
|
|
C -1.051283 1.321534 0.151000
|
||
|
|
H -1.146019 -0.119120 1.769453
|
||
|
|
H -2.727060 0.278101 1.094226
|
||
|
|
H -2.227681 -0.920293 -0.958895
|
||
|
|
H -1.589279 -2.003498 0.282769
|
||
|
|
H -0.012172 -1.184023 -1.738944
|
||
|
|
H 1.795860 -1.810369 -0.479379
|
||
|
|
H 0.681533 -2.064271 0.860927
|
||
|
|
H 2.721389 -0.284278 1.097826
|
||
|
|
H 1.139154 0.111110 1.771394
|
||
|
|
H 2.225235 0.919623 -0.953037
|
||
|
|
H 1.585027 1.999483 0.290618
|
||
|
|
H 0.010904 1.185580 -1.735672
|
||
|
|
H -1.798966 1.808511 -0.477121
|
||
|
|
H -0.686652 2.058658 0.865573
|
||
|
|
22
|
||
|
|
Coordinates from ORCA-job cmmd E -24.300689883530
|
||
|
|
C -1.677893 0.115253 0.847764
|
||
|
|
C -1.486969 -1.013552 -0.158537
|
||
|
|
C -0.089621 -0.769410 -0.731892
|
||
|
|
C 1.048291 -1.326268 0.145958
|
||
|
|
C 1.672676 -0.120789 0.850017
|
||
|
|
C 1.483307 1.010769 -0.153477
|
||
|
|
C 0.086840 0.768196 -0.729655
|
||
|
|
C -1.052431 1.322648 0.147957
|
||
|
|
H -1.144313 -0.113994 1.770261
|
||
|
|
H -2.726130 0.280088 1.095928
|
||
|
|
H -2.228416 -0.922338 -0.955148
|
||
|
|
H -1.587869 -2.002159 0.287865
|
||
|
|
H -0.015390 -1.184338 -1.739003
|
||
|
|
H 1.797431 -1.806991 -0.485329
|
||
|
|
H 0.685823 -2.069419 0.855141
|
||
|
|
H 2.720540 -0.286302 1.099315
|
||
|
|
H 1.137695 0.105926 1.772321
|
||
|
|
H 2.225962 0.921776 -0.949211
|
||
|
|
H 1.583532 1.998136 0.295818
|
||
|
|
H 0.014175 1.185886 -1.735737
|
||
|
|
H -1.800631 1.805030 -0.483192
|
||
|
|
H -0.691079 2.063903 0.859677
|