./Job.out output for 1026: XXXOptical_6FDABAPP_6_geofrom1020
Status:
finished
[Fri Jul 25 23:21:44 CST 2025] [MD] [warn] 'Starting MedeA Core 3.8.1'
MedeA version 3.8.1
#-------------------------------------------------------------------------------
# This calculation has 1 stage
#-------------------------------------------------------------------------------
Stage 1: VASP 6
#-------------------------------------------------------------------------------
# Running the calculation
#-------------------------------------------------------------------------------
Stage 1: VASP 6
Sucessfully opened MedeA database from /home/user/MD/Databases/MedeA.db
VASP 6 CALCULATION PROTOCOL:
============================
1. Single point calculation
2. Density of states and optical spectra
VASP parameters
===============
This is a calculation based on density functional theory and the GGA-PBE exchange-correlation functional for describing the interactions.
Since no magnetic moments are in the model, this is a non-magnetic calculation using 'accurate' precision
and a default planewave cutoff energy of 400.000 eV.
The electronic iterations convergence is 1.00E-05 eV using the Normal (blocked Davidson) algorithm
and reciprocal space projection operators.
The requested k-spacing is 0.5 per Angstrom, which leads to a 1x1x1 mesh.
This corresponds to actual k-spacings of 0.366 x 0.366 x 0.366 per Angstrom.
The k-mesh is forced to be centered on the gamma point.
Using first order Methfessel-Paxton smearing with a width of 0.2 eV.
Other non-default parameters:
VASP version is for GPUs
(Pseudo, difference,
spin) charge density is TRUE
==========================================
Cell parameters:
Parameter Value
---------- ------------
a 17.172835
b 17.172835
c 17.172835
alpha 90.000000
beta 90.000000
gamma 90.000000
Volume 5064.376338 Ang^3
Fractional Coordinates:
Atom Coordinates
----- -------- -------- --------
Untitled_1::C1 0.8431 0.3576 0.0117
Untitled_1::H1 0.8859 0.2674 0.8623
Untitled_1::C2 0.8957 0.3376 0.9592
Untitled_1::C3 0.8588 0.3218 0.8805
Untitled_1::C4 0.7748 0.4058 0.0041
Untitled_1::H2 0.8017 0.4635 0.0063
Untitled_1::C5 0.7408 0.3964 0.9210
Untitled_1::H3 0.6753 0.4045 0.9114
Untitled_1::C6 0.7671 0.3164 0.8854
Untitled_1::C7 0.9695 0.3109 -0.0056
Untitled_1::C8 0.9232 0.3689 0.1250
Untitled_1::O1 0.0192 0.2748 0.9583
Untitled_1::O2 0.9363 0.4011 0.1867
Untitled_1::C9 0.7661 0.3064 0.7962
Untitled_1::F1 0.5818 0.3885 0.9036
Untitled_1::F2 0.7003 0.3324 0.7579
Untitled_1::C10 0.7791 0.2202 0.7802
Untitled_1::C11 0.8532 0.1749 0.7814
Untitled_1::H5 0.9063 0.2074 0.7943
Untitled_1::C12 0.8457 0.1022 0.8278
Untitled_1::C13 0.7110 0.1776 0.7779
Untitled_1::H6 0.6575 0.2112 0.7719
Untitled_1::C14 0.7050 0.1001 0.8015
Untitled_1::H7 0.6486 0.0735 0.8078
Untitled_1::C15 0.7718 0.0643 0.8333
Untitled_1::C16 0.9004 0.0516 0.8589
Untitled_1::C17 0.7836 0.9914 0.8655
Untitled_1::N2 0.8627 0.9826 0.8804
Untitled_1::H8 0.9633 0.0545 0.8605
Untitled_1::H9 0.7411 0.9469 0.8803
Untitled_1::C18 0.8994 0.9082 0.8902
Untitled_1::H10 0.0802 0.8272 0.9005
Untitled_1::C19 0.9777 0.8995 0.9118
Untitled_1::H11 0.0082 0.9461 0.9417
Untitled_1::C20 0.0181 0.8325 0.8891
Untitled_1::C21 0.8603 0.8408 0.8666
Untitled_1::H12 0.7983 0.8433 0.8541
Untitled_1::C22 0.8998 0.7737 0.8445
Untitled_1::H13 0.8649 0.7289 0.8164
Untitled_1::C23 0.9816 0.7731 0.8470
Untitled_1::O3 0.0293 0.7127 0.8212
Untitled_1::C24 0.0667 0.6885 0.7537
Untitled_1::H14 0.2526 0.6460 0.7019
Untitled_1::C25 0.1489 0.6866 0.7539
Untitled_1::H15 0.1811 0.7166 0.7999
Untitled_1::C26 0.1896 0.6444 0.6981
Untitled_1::C27 0.0292 0.6483 0.6930
Untitled_1::H16 0.9668 0.6500 0.6898
Untitled_1::C28 0.0698 0.6027 0.6404
Untitled_1::H17 0.0382 0.5658 0.5998
Untitled_1::C29 0.1526 0.5999 0.6379
Untitled_1::C30 0.1909 0.5667 0.5724
Untitled_1::C31 0.3725 0.7556 0.5359
Untitled_1::C32 0.4143 0.7416 0.5988
Untitled_1::H19 0.4469 0.6878 0.6048
Untitled_1::C34 0.3367 0.8335 0.5210
Untitled_1::H20 0.2213 0.7810 0.4563
Untitled_1::C35 0.3987 0.8942 0.5036
Untitled_1::H21 0.3645 0.9472 0.4896
Untitled_1::C36 0.4523 0.9176 0.5672
Untitled_1::O4 0.5171 0.9636 0.5419
Untitled_1::C37 0.4939 0.0358 0.5070
Untitled_1::H22 0.3613 0.1140 0.3806
Untitled_1::C38 0.4437 0.0423 0.4426
Untitled_1::H23 0.4342 -0.0067 0.4043
Untitled_1::C39 0.4050 0.1123 0.4269
Untitled_1::C40 0.5203 0.1050 0.5399
Untitled_1::H24 0.5669 0.1031 0.5824
Untitled_1::C41 0.4830 0.1755 0.5236
Untitled_1::H25 0.4990 0.2285 0.5550
Untitled_1::C44 0.1496 0.5358 0.5016
Untitled_1::H28 0.1853 0.5505 0.4499
Untitled_1::H29 0.0920 0.5617 0.4924
Untitled_1::H30 0.1426 0.4716 0.5014
Untitled_1::C45 0.2763 0.5687 0.5598
Untitled_1::H31 0.3091 0.6020 0.6029
Untitled_1::H32 0.2859 0.5932 0.5016
Untitled_1::H33 0.3006 0.5091 0.5564
Untitled_1::N3 0.9833 0.3355 0.0766
Untitled_1::C43 0.4203 0.1780 0.4718
Untitled_2::C1 0.8640 0.5164 0.5603
Untitled_2::H1 0.7549 0.6829 0.5535
Untitled_2::C2 0.8273 0.5847 0.5833
Untitled_2::C3 0.7806 0.6283 0.5339
Untitled_2::C4 0.8504 0.4858 0.4870
Untitled_2::H2 0.8773 0.4318 0.4680
Untitled_2::C5 0.8000 0.5271 0.4372
Untitled_2::H3 0.7856 0.5026 0.3805
Untitled_2::C6 0.7678 0.5991 0.4587
Untitled_2::C7 0.8493 0.6016 0.6640
Untitled_2::C8 0.9147 0.4896 0.6256
Untitled_2::O1 0.8326 0.6625 0.6981
Untitled_2::O2 0.9641 0.4387 0.6239
Untitled_2::C9 0.7176 0.6462 0.4022
Untitled_2::F1 0.7105 0.6039 0.3331
Untitled_2::F2 0.6424 0.6486 0.4337
Untitled_2::C10 0.7458 0.7278 0.3832
Untitled_2::C11 0.7020 0.7935 0.4005
Untitled_2::H5 0.6452 0.7874 0.4273
Untitled_2::C12 0.7317 0.8688 0.3826
Untitled_2::C13 0.8205 0.7346 0.3477
Untitled_2::H6 0.8549 0.6828 0.3347
Untitled_2::C14 0.8525 0.8067 0.3357
Untitled_2::H7 0.9127 0.8120 0.3169
Untitled_2::C15 0.8109 0.8738 0.3557
Untitled_2::C16 0.7056 0.9460 0.3899
Untitled_2::C17 0.8322 0.9516 0.3546
Untitled_2::N2 0.7673 0.9950 0.3721
Untitled_2::H8 0.6486 0.9686 0.4050
Untitled_2::H9 0.8890 0.9774 0.3454
Untitled_2::C18 0.7680 0.0780 0.3726
Untitled_2::H10 0.8900 0.2286 0.3327
Untitled_2::C19 0.8356 0.1177 0.3500
Untitled_2::H11 0.8876 0.0863 0.3324
Untitled_2::C20 0.8378 0.1981 0.3504
Untitled_2::C21 0.7034 0.1217 0.3962
Untitled_2::H12 0.6505 0.0928 0.4162
Untitled_2::C22 0.7052 0.2029 0.3961
Untitled_2::H13 0.6521 0.2339 0.4113
Untitled_2::C23 0.7727 0.2415 0.3716
Untitled_2::O3 0.7823 0.3213 0.3643
Untitled_2::C24 0.7174 0.3652 0.3421
Untitled_2::H14 0.6486 0.4576 0.1826
Untitled_2::C25 0.7180 0.4006 0.2694
Untitled_2::H15 0.7710 0.3994 0.2344
Untitled_2::C26 0.6491 0.4336 0.2413
Untitled_2::C27 0.6544 0.3754 0.3919
Untitled_2::H16 0.6573 0.3536 0.4513
Untitled_2::C28 0.5879 0.4119 0.3642
Untitled_2::H17 0.5395 0.4205 0.4041
Untitled_2::C29 0.5810 0.4343 0.2859
Untitled_2::C30 0.5015 0.4588 0.2539
Untitled_2::C31 0.4398 0.3965 0.2663
Untitled_2::C32 0.3723 0.3890 0.2208
Untitled_2::H19 0.3561 0.4188 0.1677
Untitled_2::C34 0.4360 0.3391 0.3290
Untitled_2::H20 0.4792 0.3285 0.3737
Untitled_2::C35 0.3680 0.2975 0.3223
Untitled_2::H21 0.3468 0.2504 0.3585
Untitled_2::C36 0.3294 0.3278 0.2552
Untitled_2::O4 0.2670 0.2892 0.2281
Untitled_2::C37 0.2082 0.3167 0.1803
Untitled_2::H22 0.0986 0.2318 0.0393
Untitled_2::C38 0.1874 0.2667 0.1198
Untitled_2::H23 0.2270 0.2192 0.1050
Untitled_2::C39 0.1144 0.2725 0.0846
Untitled_2::C40 0.1582 0.3770 0.2026
Untitled_2::H24 0.1721 0.4156 0.2516
Untitled_2::C41 0.0863 0.3830 0.1662
Untitled_2::H25 0.0485 0.4291 0.1853
Untitled_2::C44 0.5046 0.4794 0.1662
Untitled_2::H28 0.4471 0.4994 0.1457
Untitled_2::H29 0.5189 0.4281 0.1304
Untitled_2::H30 0.5473 0.5258 0.1538
Untitled_2::C45 0.4777 0.5319 0.3009
Untitled_2::H31 0.4710 0.5180 0.3629
Untitled_2::H32 0.4220 0.5558 0.2800
Untitled_2::H33 0.5245 0.5750 0.2950
Untitled_2::N3 0.8982 0.5397 0.6900
Untitled_2::C43 0.0613 0.3300 0.1086
Untitled_3::C1 0.6523 0.1145 -0.0266
Untitled_3::H1 0.6104 0.2962 0.8920
Untitled_3::C2 0.6112 0.1737 0.9330
Untitled_3::C3 0.6444 0.2434 0.9098
Untitled_3::C4 0.7303 0.1266 -0.0096
Untitled_3::H2 0.8560 0.2198 0.0973
Untitled_3::C5 0.7661 0.1923 0.9594
Untitled_3::H3 0.8264 0.2046 0.9742
Untitled_3::C6 0.7254 0.2500 0.9206
Untitled_3::C7 0.5292 0.1552 0.9348
Untitled_3::C8 0.5973 0.0653 0.0067
Untitled_3::O1 0.4751 0.1867 0.9005
Untitled_3::O2 0.6055 -0.0002 0.0502
Untitled_3::C9 0.8351 0.3633 0.7931
Untitled_3::F1 0.8844 0.3500 0.7304
Untitled_3::F2 0.8684 0.1519 0.6991
Untitled_3::C10 0.8001 0.4441 0.7980
Untitled_3::C11 0.7873 0.4637 0.8800
Untitled_3::H5 0.8464 0.4621 0.9060
Untitled_3::C12 0.7544 0.5411 0.8949
Untitled_3::C13 0.7531 0.4830 0.7426
Untitled_3::H6 0.7472 0.4608 0.6831
Untitled_3::C14 0.7141 0.5524 0.7609
Untitled_3::H7 0.6797 0.5805 0.7154
Untitled_3::C15 0.7199 0.5876 0.8351
Untitled_3::C16 0.7615 0.5851 0.9599
Untitled_3::C17 0.7076 0.6618 0.8684
Untitled_3::N2 0.7338 0.6593 0.9439
Untitled_3::H8 0.7899 0.5728 0.0144
Untitled_3::H9 0.6875 0.7165 0.8437
Untitled_3::C18 0.7493 0.7216 -0.0041
Untitled_3::H10 0.8662 0.7619 0.1527
Untitled_3::C19 0.7980 0.7087 0.0605
Untitled_3::H11 0.8158 0.6508 0.0783
Untitled_3::C20 0.8287 0.7701 0.1023
Untitled_3::C21 0.7222 0.7971 0.9840
Untitled_3::H12 0.6796 0.8093 0.9390
Untitled_3::C22 0.7530 0.8593 0.0255
Untitled_3::H13 0.7332 0.9179 0.0127
Untitled_3::C23 0.8133 0.8460 0.0781
Untitled_3::O3 0.8611 0.9026 0.1095
Untitled_3::C24 0.8281 0.9764 0.1142
Untitled_3::H14 0.6527 -0.0032 0.0813
Untitled_3::C25 0.8119 0.0209 0.0487
Untitled_3::H15 0.8342 0.0026 -0.0071
Untitled_3::C26 0.7635 0.0857 0.0563
Untitled_3::C27 0.8051 0.0015 0.1862
Untitled_3::H16 0.8211 -0.0327 0.2368
Untitled_3::C28 0.7593 0.0676 0.1929
Untitled_3::H17 0.7397 0.0850 0.2494
Untitled_3::C29 0.7362 0.1117 0.1298
Untitled_3::C30 0.6878 0.1863 0.1448
Untitled_3::C31 0.7346 0.2586 0.1207
Untitled_3::C32 0.8218 0.2652 0.1296
Untitled_3::H19 0.8398 0.2612 0.1901
Untitled_3::C34 0.7026 0.3281 0.1055
Untitled_3::H20 0.6406 0.3384 0.0961
Untitled_3::C35 0.7591 0.3911 0.0928
Untitled_3::H21 0.7504 0.4465 0.1222
Untitled_3::C36 0.8421 0.3477 0.0963
Untitled_3::O4 0.9500 0.5006 0.0058
Untitled_3::C37 0.9537 0.5137 0.9332
Untitled_3::H22 0.8797 0.6398 0.8001
Untitled_3::C38 0.9270 0.5856 0.8999
Untitled_3::H23 0.9162 0.6349 0.9386
Untitled_3::C39 0.9084 0.5894 0.8226
Untitled_3::C40 0.9828 0.4590 0.8748
Untitled_3::H24 0.0142 0.4081 0.8948
Untitled_3::C41 0.9708 0.4665 0.7957
Untitled_3::H25 0.9932 0.4229 0.7554
Untitled_3::C44 0.6748 0.1976 0.2316
Untitled_3::H28 0.6404 0.2503 0.2416
Untitled_3::H29 0.7296 0.2034 0.2619
Untitled_3::H30 0.6417 0.1498 0.2578
Untitled_3::C45 0.6056 0.1913 0.1113
Untitled_3::H31 0.6041 0.2038 0.0494
Untitled_3::H32 0.5721 0.2388 0.1387
Untitled_3::H33 0.5739 0.1379 0.1253
Untitled_3::N3 0.5241 0.0896 -0.0089
Untitled_3::C43 0.9232 0.5288 0.7687
Untitled_4::C1 0.2019 0.9279 0.9557
Untitled_4::H1 0.3879 0.9938 0.9528
Untitled_4::C2 0.2784 0.9415 0.9755
Untitled_4::C3 0.3317 0.9791 0.9297
Untitled_4::C4 0.1786 0.9533 0.8805
Untitled_4::H2 0.1199 0.9452 0.8580
Untitled_4::C5 0.2344 0.9857 0.8300
Untitled_4::H3 0.2173 0.0008 0.7704
Untitled_4::C6 0.3128 0.9973 0.8540
Untitled_4::C7 0.3018 0.9019 0.0449
Untitled_4::C8 0.1694 0.8886 0.0266
Untitled_4::O1 0.3698 0.8908 0.0645
Untitled_4::O2 0.1001 0.8759 0.0437
Untitled_4::C9 0.3849 0.0218 0.8166
Untitled_4::F1 0.2832 0.8446 0.7314
Untitled_4::F2 0.3816 0.0975 0.7916
Untitled_4::C10 0.4546 0.9791 0.8179
Untitled_4::C11 0.5229 0.0134 0.7835
Untitled_4::H5 0.5284 0.0761 0.7812
Untitled_4::C12 0.5828 0.9647 0.7541
Untitled_4::C13 0.4626 0.8938 0.8417
Untitled_4::H6 0.5074 0.7881 0.8173
Untitled_4::C14 0.5351 0.8452 0.8266
Untitled_4::H7 0.5679 0.8355 0.8811
Untitled_4::C15 0.5882 0.8820 0.7707
Untitled_4::C16 0.6434 0.9811 0.7012
Untitled_4::C17 0.6502 0.8533 0.7314
Untitled_4::N2 0.6860 0.9139 0.6897
Untitled_4::H8 0.6546 0.0357 0.6703
Untitled_4::H9 0.6717 0.7941 0.7291
Untitled_4::C18 0.7686 0.9137 0.6873
Untitled_4::H10 0.9203 0.7891 0.6995
Untitled_4::C19 0.8100 0.8442 0.6858
Untitled_4::H11 0.7809 0.7887 0.6737
Untitled_4::C20 0.8900 0.8448 0.7004
Untitled_4::C21 0.8088 -0.0163 0.6942
Untitled_4::H12 0.7788 0.0392 0.6874
Untitled_4::C22 0.8872 -0.0169 0.7117
Untitled_4::H13 0.9173 0.0381 0.7192
Untitled_4::C23 0.9296 0.9136 0.7166
Untitled_4::O3 0.0883 0.9638 0.5841
Untitled_4::C24 0.0544 0.0154 0.5284
Untitled_4::H14 0.0033 0.0282 0.3380
Untitled_4::C25 0.0495 0.9823 0.4456
Untitled_4::H15 0.9989 0.9445 0.4422
Untitled_4::C26 0.0360 0.0453 0.3892
Untitled_4::C27 0.0974 0.0918 0.5307
Untitled_4::H16 0.1204 0.1105 0.5864
Untitled_4::C28 0.1059 0.1376 0.4671
Untitled_4::H17 0.1374 0.1927 0.4723
Untitled_4::C29 0.0697 0.1172 0.3935
Untitled_4::C30 0.0845 0.1637 0.3176
Untitled_4::C31 0.1268 0.1053 0.2664
Untitled_4::C32 0.2049 0.1034 0.2454
Untitled_4::H19 0.2487 0.1479 0.2565
Untitled_4::C34 0.0883 0.0376 0.2331
Untitled_4::H20 0.0270 0.0229 0.2344
Untitled_4::C35 0.1431 0.9921 0.1969
Untitled_4::H21 0.1309 0.9400 0.1640
Untitled_4::C36 0.2145 0.0337 0.2037
Untitled_4::O4 0.2833 0.0038 0.1784
Untitled_4::C37 0.3388 0.0462 0.1405
Untitled_4::H22 0.3833 0.1356 0.9677
Untitled_4::C38 0.3258 0.0907 0.0731
Untitled_4::H23 0.2681 0.1109 0.0566
Untitled_4::C39 0.3881 0.1063 0.0236
Untitled_4::C40 0.4147 0.0308 0.1656
Untitled_4::H24 0.4294 0.0068 0.2230
Untitled_4::C41 0.4759 0.0460 0.1168
Untitled_4::H25 0.5333 0.0287 0.1357
Untitled_4::C44 0.1327 0.2357 0.3375
Untitled_4::H28 0.1418 0.2710 0.2856
Untitled_4::H29 0.1898 0.2205 0.3616
Untitled_4::H30 0.1022 0.2722 0.3805
Untitled_4::C45 0.0148 0.1896 0.2672
Untitled_4::H31 -0.0246 0.1414 0.2543
Untitled_4::H32 0.0384 0.2079 0.2108
Untitled_4::H33 0.9835 0.2387 0.2932
Untitled_4::N3 0.2343 0.8717 0.0784
Untitled_4::C43 0.4622 0.0785 0.0434
Untitled_5::C1 0.1622 0.4895 0.9197
Untitled_5::H1 0.2903 0.5990 0.8184
Untitled_5::C2 0.2010 0.5562 0.8961
Untitled_5::C3 0.2521 0.5512 0.8344
Untitled_5::C4 0.1608 0.4193 0.8808
Untitled_5::H2 0.1270 0.3703 0.9024
Untitled_5::C5 0.2010 0.4184 0.8110
Untitled_5::H3 0.1962 0.3698 0.7705
Untitled_5::C6 0.2494 0.4814 0.7925
Untitled_5::C7 0.1729 0.6229 0.9442
Untitled_5::C8 0.1232 0.5068 0.9926
Untitled_5::O1 0.1882 0.6922 0.9389
Untitled_5::O2 0.1029 0.4585 0.0387
Untitled_5::C9 0.2996 0.4722 0.7237
Untitled_5::F1 0.2499 0.4491 0.6608
Untitled_5::F2 0.3299 0.5444 0.7051
Untitled_5::C10 0.3643 0.4168 0.7255
Untitled_5::C11 0.4239 0.4358 0.6751
Untitled_5::H5 0.4259 0.4904 0.6437
Untitled_5::C12 0.4832 0.3818 0.6669
Untitled_5::C13 0.3609 0.3470 0.7698
Untitled_5::H6 0.3139 0.3365 0.8106
Untitled_5::C14 0.4190 0.2931 0.7634
Untitled_5::H7 0.4210 0.2401 0.7972
Untitled_5::C15 0.4799 0.3109 0.7122
Untitled_5::C16 0.5512 0.3811 0.6234
Untitled_5::C17 0.5462 0.2703 0.6956
Untitled_5::N2 0.5879 0.3131 0.6426
Untitled_5::H8 0.5750 0.4204 0.5797
Untitled_5::H9 0.5668 0.2166 0.7203
Untitled_5::C18 0.6562 0.2854 0.6100
Untitled_5::H10 0.8220 0.3281 0.5130
Untitled_5::C19 0.7119 0.3329 0.5748
Untitled_5::H11 0.7045 0.3960 0.5719
Untitled_5::C20 0.7767 0.2965 0.5437
Untitled_5::C21 0.6662 0.2060 0.6180
Untitled_5::H12 0.6226 0.1715 0.6472
Untitled_5::C22 0.7315 0.1710 0.5903
Untitled_5::H13 0.7398 0.1098 0.6010
Untitled_5::C23 0.7846 0.2162 0.5499
Untitled_5::O3 0.8462 0.1851 0.5113
Untitled_5::C24 0.8625 0.1078 0.5238
Untitled_5::H14 0.7913 0.9229 0.5258
Untitled_5::C25 0.8097 0.0447 0.5232
Untitled_5::H15 0.7484 0.0550 0.5107
Untitled_5::C26 0.8347 0.9691 0.5351
Untitled_5::C27 0.9374 0.0958 0.5406
Untitled_5::H16 0.9707 0.1486 0.5493
Untitled_5::C28 0.9681 0.0202 0.5595
Untitled_5::H17 -0.0202 0.0216 0.6226
Untitled_5::C29 0.9138 0.9519 0.5472
Untitled_5::C30 0.9368 0.8736 0.5395
Untitled_5::C31 0.0137 0.8535 0.5208
Untitled_5::C32 0.0239 0.8099 0.4488
Untitled_5::H19 -0.0263 0.7824 0.4212
Untitled_5::C34 0.0878 0.8869 0.5569
Untitled_5::H20 0.1013 0.8523 0.6086
Untitled_5::C35 0.1510 0.8815 0.4951
Untitled_5::H21 0.1998 0.9150 0.5161
Untitled_5::C36 0.1190 0.9202 0.4206
Untitled_5::O4 0.2906 0.7027 0.3520
Untitled_5::C37 0.2733 0.7446 0.2841
Untitled_5::H22 0.3530 0.8877 0.1789
Untitled_5::C38 0.3250 0.8017 0.2604
Untitled_5::H23 0.3799 0.8112 0.2902
Untitled_5::C39 0.3095 0.8456 0.1945
Untitled_5::C40 0.2073 0.7289 0.2403
Untitled_5::H24 0.1657 0.6849 0.2589
Untitled_5::C41 0.1909 0.7733 0.1742
Untitled_5::H25 0.1378 0.7624 0.1406
Untitled_5::C44 0.8780 0.8102 0.5242
Untitled_5::H28 0.9025 0.7529 0.5386
Untitled_5::H29 0.8598 0.8100 0.4634
Untitled_5::H30 0.8253 0.8160 0.5587
Untitled_5::C45 0.0160 0.9209 0.7281
Untitled_5::H31 0.0339 0.9757 0.7004
Untitled_5::H32 0.0485 0.8720 0.7054
Untitled_5::H33 0.0342 0.9276 0.7885
Untitled_5::N3 0.1209 0.5892 0.9985
Untitled_5::C43 0.2423 0.8317 0.1501
Untitled_6::C1 0.3171 0.9433 0.6163
Untitled_6::H1 0.5014 0.8881 0.6828
Untitled_6::C2 0.3992 0.9500 0.6375
Untitled_6::C3 0.4496 0.8780 0.6478
Untitled_6::C4 0.2918 0.8637 0.5959
Untitled_6::H2 0.2287 0.8613 0.5927
Untitled_6::C5 0.3152 0.8106 0.6637
Untitled_6::H3 0.2868 0.7540 0.6585
Untitled_6::C6 0.4052 0.7972 0.6656
Untitled_6::C7 0.4104 0.0343 0.6541
Untitled_6::C8 0.2866 0.0189 0.6009
Untitled_6::O1 0.4730 0.0704 0.6736
Untitled_6::O2 0.2318 0.0458 0.5629
Untitled_6::C9 0.4241 0.7368 0.7339
Untitled_6::F1 0.3721 0.6759 0.7214
Untitled_6::F2 0.4977 0.7038 0.7152
Untitled_6::C10 0.4189 0.7533 0.8196
Untitled_6::C11 0.4190 0.6945 0.8745
Untitled_6::H5 0.4105 0.6338 0.8571
Untitled_6::C12 0.4407 0.7168 0.9537
Untitled_6::C13 0.3958 0.8341 0.8423
Untitled_6::H6 0.3350 0.8490 0.8311
Untitled_6::C14 0.4323 0.8587 0.9160
Untitled_6::H7 0.4039 0.8960 0.9570
Untitled_6::C15 0.4693 0.7962 0.9579
Untitled_6::C16 0.4638 0.6822 0.0247
Untitled_6::C17 0.5175 0.8025 0.0184
Untitled_6::N2 0.5113 0.7356 0.0639
Untitled_6::H8 0.4509 0.6252 0.0495
Untitled_6::H9 0.5505 0.8528 0.0357
Untitled_6::C18 0.5254 0.7476 0.1442
Untitled_6::H10 0.4846 0.6747 0.3216
Untitled_6::C19 0.5017 0.6949 0.2006
Untitled_6::H11 0.4736 0.6402 0.1854
Untitled_6::C20 0.5089 0.7143 0.2788
Untitled_6::C21 0.5562 0.8197 0.1684
Untitled_6::H12 0.5694 0.8657 0.1280
Untitled_6::C22 0.5635 0.8389 0.2460
Untitled_6::H13 0.5825 0.8968 0.2642
Untitled_6::C23 0.5390 0.7861 0.3016
Untitled_6::O3 0.5386 0.8130 0.3778
Untitled_6::C24 0.4719 0.7918 0.4168
Untitled_6::H14 0.3657 0.6423 0.4788
Untitled_6::C25 0.4568 0.7176 0.4353
Untitled_6::H15 0.4996 0.6709 0.4310
Untitled_6::C26 0.3758 0.7040 0.4664
Untitled_6::C27 0.4140 0.8568 0.4231
Untitled_6::H16 0.4252 0.8984 0.3759
Untitled_6::C28 0.3263 0.8277 0.4276
Untitled_6::H17 0.2866 0.8672 0.3983
Untitled_6::C29 0.3201 0.7429 0.4124
Untitled_6::C30 0.1638 0.7941 0.4808
Untitled_6::C31 0.1018 0.7749 0.4203
Untitled_6::C32 0.0743 0.8519 0.3869
Untitled_6::H19 0.0452 0.8537 0.3309
Untitled_6::C34 0.0977 0.6975 0.3868
Untitled_6::H20 0.1395 0.6537 0.4085
Untitled_6::C35 0.0493 0.6735 0.3275
Untitled_6::H21 0.0597 0.6145 0.3054
Untitled_6::C36 0.9931 0.7291 0.3050
Untitled_6::O4 0.9644 0.7382 0.2332
Untitled_6::C37 -0.0063 0.6983 0.1689
Untitled_6::H22 0.0582 0.5224 0.1164
Untitled_6::C38 0.0039 0.6189 0.1736
Untitled_6::H23 0.9799 0.5850 0.2213
Untitled_6::C39 0.0468 0.5840 0.1159
Untitled_6::C40 0.0125 0.7423 0.1038
Untitled_6::H24 -0.0008 0.8043 0.1011
Untitled_6::C41 0.0535 0.7063 0.0439
Untitled_6::H25 0.0708 0.7391 -0.0073
Untitled_6::C44 0.1862 0.9563 0.3742
Untitled_6::H28 0.1702 0.0148 0.3550
Untitled_6::H29 0.1959 0.9273 0.3190
Untitled_6::H30 0.2357 0.9672 0.4117
Untitled_6::C45 0.1494 0.7397 0.5486
Untitled_6::H31 0.1749 0.6824 0.5367
Untitled_6::H32 0.0871 0.7291 0.5583
Untitled_6::H33 0.1748 0.7578 0.6045
Untitled_6::N3 0.3430 0.0697 0.6364
Untitled_6::C43 0.0748 0.6282 0.0534
H_head 0.3850 0.2307 0.4676
H_tail 0.3390 0.1287 0.6317
Using version 4.0 GGA-PBE / PAW potentials:
C PAW_PBE C 08Apr2002
H PAW_PBE H 15Jun2001
O PAW_PBE O 08Apr2002
F PAW_PBE F 08Apr2002
N PAW_PBE N 08Apr2002
There are 1 symmetry-unique k-points
The plane wave cutoff is 400.00 eV
VASP energy: -3214.193465 eV for C258N12O24F12H176 cell
Electronic contributions:
Empirical Formula Cell
C129N6O12F6H88 (C129N6O12F6H88)2
----------------- -----------------
VASP Energy -1607.096732 -3214.193465 eV
= -155061.225 -310122.450 kJ/mol
Density: 1.330 Mg/m^3
The pressure given below is exerted by the system according to its volume.
Positive pressure would cause expansion during full geometry optimization.
Pressure: 1.364 GPa
= 13.641 kbar
XX YY ZZ YZ XZ XY
Stress: -1.627 -0.187 -2.278 -0.117 0.576 0.243 GPa
= -16.274 -1.867 -22.781 -1.170 5.763 2.429 kbar
The stress tensor above is imposed on the system, i.e. negative values of diagonal components
would cause expansion of the corresponding lattice parameter upon full geometry optimization.
The pressure and stress include only electronic terms, i.e. the vibrational,
temperature and other terms are not included here.
Analytic Derivatives:
Atom Derivatives fractional Derivatives Cartesian (eV/Ang)
----- -------- -------- -------- -------- -------- --------
Untitled_1::C1 0.0191 -0.0022 0.0253 0.3276 -0.0373 0.4342
Untitled_1::H1 -0.0029 0.0006 -0.0021 -0.0506 0.0108 -0.0369
Untitled_1::C2 0.0102 -0.0175 -0.0101 0.1745 -0.3008 -0.1733
Untitled_1::C3 -0.0188 -0.0048 -0.0410 -0.3227 -0.0825 -0.7041
Untitled_1::C4 -0.0021 -0.0108 -0.0174 -0.0358 -0.1851 -0.2992
Untitled_1::H2 -0.0040 0.0121 0.0004 -0.0691 0.2077 0.0071
Untitled_1::C5 -0.0247 0.0118 -0.0111 -0.4235 0.2029 -0.1909
Untitled_1::H3 0.0010 -0.0044 0.0140 0.0173 -0.0750 0.2403
Untitled_1::C6 0.0169 0.0334 0.0534 0.2898 0.5730 0.9174
Untitled_1::C7 -0.0183 0.0172 0.0071 -0.3146 0.2957 0.1211
Untitled_1::C8 -0.0131 -0.0199 -0.0189 -0.2249 -0.3414 -0.3245
Untitled_1::O1 0.0202 -0.0068 -0.0193 0.3472 -0.1164 -0.3308
Untitled_1::O2 -0.0180 0.0146 0.0292 -0.3089 0.2511 0.5011
Untitled_1::C9 0.0424 0.0037 0.0028 0.7290 0.0629 0.0476
Untitled_1::F1 0.0062 0.0017 0.0043 0.1070 0.0285 0.0733
Untitled_1::F2 -0.0164 -0.0003 -0.0047 -0.2818 -0.0051 -0.0809
Untitled_1::C10 0.0016 0.0072 -0.0156 0.0272 0.1232 -0.2684
Untitled_1::C11 0.0055 0.0055 0.0074 0.0951 0.0939 0.1277
Untitled_1::H5 0.0045 0.0018 -0.0015 0.0771 0.0302 -0.0250
Untitled_1::C12 0.0097 -0.0019 0.0120 0.1669 -0.0326 0.2063
Untitled_1::C13 -0.0129 -0.0038 0.0204 -0.2212 -0.0656 0.3501
Untitled_1::H6 0.0030 -0.0081 -0.0054 0.0523 -0.1398 -0.0919
Untitled_1::C14 -0.0066 0.0050 0.0015 -0.1138 0.0860 0.0253
Untitled_1::H7 -0.0059 -0.0014 0.0032 -0.1007 -0.0245 0.0542
Untitled_1::C15 0.0022 -0.0040 -0.0180 0.0374 -0.0680 -0.3089
Untitled_1::C16 -0.0042 -0.0135 -0.0020 -0.0721 -0.2326 -0.0352
Untitled_1::C17 0.0067 -0.0115 0.0098 0.1153 -0.1975 0.1687
Untitled_1::N2 -0.0102 -0.0113 0.0061 -0.1756 -0.1946 0.1041
Untitled_1::H8 0.0060 0.0037 0.0035 0.1029 0.0634 0.0593
Untitled_1::H9 0.0106 0.0014 -0.0064 0.1824 0.0239 -0.1105
Untitled_1::C18 0.0041 0.0006 -0.0029 0.0702 0.0102 -0.0499
Untitled_1::H10 -0.0028 0.0005 0.0006 -0.0473 0.0092 0.0111
Untitled_1::C19 -0.0023 0.0013 -0.0106 -0.0400 0.0221 -0.1819
Untitled_1::H11 0.0070 0.0054 0.0017 0.1202 0.0928 0.0287
Untitled_1::C20 -0.0020 0.0078 0.0094 -0.0344 0.1333 0.1607
Untitled_1::C21 -0.0069 0.0078 -0.0070 -0.1179 0.1332 -0.1198
Untitled_1::H12 -0.0003 -0.0000 -0.0038 -0.0044 -0.0003 -0.0647
Untitled_1::C22 0.0137 0.0064 0.0041 0.2346 0.1096 0.0702
Untitled_1::H13 0.0103 0.0051 0.0067 0.1766 0.0871 0.1152
Untitled_1::C23 0.0041 -0.0046 0.0056 0.0711 -0.0789 0.0963
Untitled_1::O3 0.0035 -0.0051 -0.0001 0.0610 -0.0875 -0.0019
Untitled_1::C24 0.0172 0.0007 0.0125 0.2960 0.0115 0.2142
Untitled_1::H14 -0.0022 -0.0011 -0.0072 -0.0386 -0.0188 -0.1232
Untitled_1::C25 -0.0008 -0.0039 -0.0033 -0.0142 -0.0667 -0.0575
Untitled_1::H15 -0.0052 -0.0018 -0.0013 -0.0888 -0.0303 -0.0218
Untitled_1::C26 -0.0035 0.0046 0.0027 -0.0605 0.0789 0.0456
Untitled_1::C27 -0.0022 0.0010 0.0087 -0.0372 0.0171 0.1487
Untitled_1::H16 -0.0113 0.0099 0.0036 -0.1948 0.1702 0.0624
Untitled_1::C28 -0.0025 0.0017 0.0010 -0.0433 0.0286 0.0168
Untitled_1::H17 -0.0078 0.0131 -0.0050 -0.1340 0.2249 -0.0857
Untitled_1::C29 -0.0109 0.0036 0.0025 -0.1872 0.0618 0.0427
Untitled_1::C30 0.0032 -0.0033 0.0011 0.0554 -0.0563 0.0191
Untitled_1::C31 0.0079 -0.0094 0.0014 0.1355 -0.1612 0.0246
Untitled_1::C32 -0.0097 0.0042 0.0015 -0.1663 0.0730 0.0254
Untitled_1::H19 0.0047 0.0004 0.0020 0.0811 0.0065 0.0352
Untitled_1::C34 -0.0002 0.0087 0.0079 -0.0031 0.1495 0.1354
Untitled_1::H20 -0.0064 -0.0020 0.0017 -0.1096 -0.0340 0.0293
Untitled_1::C35 -0.0003 0.0031 -0.0264 -0.0045 0.0529 -0.4539
Untitled_1::H21 0.0011 -0.0067 -0.0002 0.0196 -0.1156 -0.0033
Untitled_1::C36 0.0103 -0.0000 0.0144 0.1768 -0.0007 0.2472
Untitled_1::O4 -0.0004 0.0045 -0.0059 -0.0075 0.0774 -0.1009
Untitled_1::C37 -0.0014 -0.0054 -0.0112 -0.0246 -0.0920 -0.1919
Untitled_1::H22 0.0044 -0.0027 0.0003 0.0749 -0.0458 0.0044
Untitled_1::C38 -0.0010 0.0025 0.0014 -0.0168 0.0434 0.0235
Untitled_1::H23 -0.0073 -0.0045 -0.0012 -0.1256 -0.0772 -0.0208
Untitled_1::C39 0.0008 -0.0047 -0.0012 0.0138 -0.0806 -0.0199
Untitled_1::C40 0.0158 0.0071 0.0064 0.2719 0.1213 0.1097
Untitled_1::H24 -0.0075 -0.0062 -0.0004 -0.1291 -0.1062 -0.0067
Untitled_1::C41 -0.0080 0.0049 -0.0087 -0.1382 0.0838 -0.1487
Untitled_1::H25 0.0057 -0.0086 0.0016 0.0975 -0.1482 0.0275
Untitled_1::C44 -0.0081 -0.0013 0.0072 -0.1389 -0.0231 0.1232
Untitled_1::H28 -0.0075 -0.0139 0.0062 -0.1290 -0.2394 0.1069
Untitled_1::H29 -0.0075 -0.0057 0.0042 -0.1290 -0.0984 0.0718
Untitled_1::H30 0.0027 0.0066 0.0080 0.0460 0.1138 0.1376
Untitled_1::C45 0.0008 0.0016 -0.0055 0.0144 0.0281 -0.0940
Untitled_1::H31 -0.0017 -0.0017 -0.0111 -0.0286 -0.0295 -0.1908
Untitled_1::H32 -0.0018 -0.0006 -0.0040 -0.0301 -0.0111 -0.0684
Untitled_1::H33 -0.0035 0.0082 0.0026 -0.0600 0.1409 0.0454
Untitled_1::N3 0.0020 -0.0104 -0.0142 0.0337 -0.1780 -0.2444
Untitled_1::C43 0.0133 -0.0015 0.0100 0.2289 -0.0252 0.1716
Untitled_2::C1 -0.0017 -0.0067 -0.0045 -0.0300 -0.1152 -0.0778
Untitled_2::H1 -0.0019 0.0040 -0.0013 -0.0318 0.0684 -0.0221
Untitled_2::C2 -0.0032 -0.0013 -0.0065 -0.0546 -0.0224 -0.1115
Untitled_2::C3 0.0021 -0.0031 0.0011 0.0353 -0.0528 0.0191
Untitled_2::C4 -0.0026 0.0083 -0.0058 -0.0439 0.1433 -0.0988
Untitled_2::H2 0.0041 -0.0052 -0.0047 0.0701 -0.0895 -0.0815
Untitled_2::C5 0.0058 0.0036 -0.0047 0.0989 0.0616 -0.0811
Untitled_2::H3 0.0047 0.0040 -0.0049 0.0808 0.0679 -0.0835
Untitled_2::C6 -0.0015 -0.0026 -0.0047 -0.0255 -0.0445 -0.0809
Untitled_2::C7 0.0021 -0.0027 -0.0016 0.0357 -0.0466 -0.0277
Untitled_2::C8 -0.0070 0.0045 -0.0053 -0.1199 0.0767 -0.0915
Untitled_2::O1 -0.0010 0.0053 0.0049 -0.0173 0.0913 0.0839
Untitled_2::O2 0.0010 -0.0063 -0.0003 0.0170 -0.1086 -0.0053
Untitled_2::C9 -0.0001 -0.0017 0.0001 -0.0014 -0.0294 0.0023
Untitled_2::F1 -0.0024 0.0058 0.0000 -0.0412 0.0993 0.0001
Untitled_2::F2 -0.0025 0.0017 0.0012 -0.0434 0.0284 0.0212
Untitled_2::C10 -0.0041 -0.0001 0.0020 -0.0710 -0.0020 0.0348
Untitled_2::C11 -0.0030 -0.0043 0.0027 -0.0518 -0.0745 0.0471
Untitled_2::H5 -0.0003 -0.0012 0.0033 -0.0060 -0.0203 0.0573
Untitled_2::C12 0.0051 -0.0022 0.0006 0.0870 -0.0382 0.0105
Untitled_2::C13 -0.0036 0.0006 0.0023 -0.0614 0.0108 0.0393
Untitled_2::H6 -0.0041 -0.0013 -0.0001 -0.0706 -0.0219 -0.0013
Untitled_2::C14 0.0031 0.0055 -0.0035 0.0537 0.0940 -0.0594
Untitled_2::H7 -0.0038 -0.0044 -0.0030 -0.0658 -0.0758 -0.0510
Untitled_2::C15 -0.0098 0.0059 0.0014 -0.1680 0.1021 0.0240
Untitled_2::C16 -0.0092 0.0017 0.0020 -0.1581 0.0291 0.0343
Untitled_2::C17 0.0018 -0.0024 -0.0004 0.0306 -0.0416 -0.0066
Untitled_2::N2 -0.0035 -0.0004 0.0018 -0.0595 -0.0064 0.0316
Untitled_2::H8 0.0006 0.0010 0.0039 0.0110 0.0180 0.0670
Untitled_2::H9 -0.0079 -0.0019 -0.0041 -0.1356 -0.0322 -0.0709
Untitled_2::C18 -0.0027 -0.0020 0.0042 -0.0469 -0.0351 0.0724
Untitled_2::H10 -0.0001 0.0029 -0.0002 -0.0011 0.0496 -0.0038
Untitled_2::C19 0.0009 -0.0014 0.0058 0.0157 -0.0245 0.0995
Untitled_2::H11 -0.0006 0.0031 -0.0022 -0.0107 0.0525 -0.0377
Untitled_2::C20 -0.0014 0.0019 0.0022 -0.0248 0.0325 0.0383
Untitled_2::C21 -0.0013 -0.0006 0.0028 -0.0218 -0.0110 0.0487
Untitled_2::H12 -0.0027 0.0016 -0.0030 -0.0461 0.0269 -0.0523
Untitled_2::C22 0.0014 -0.0002 0.0019 0.0248 -0.0028 0.0326
Untitled_2::H13 0.0031 0.0029 0.0044 0.0540 0.0491 0.0756
Untitled_2::C23 -0.0041 0.0022 0.0044 -0.0698 0.0379 0.0750
Untitled_2::O3 -0.0003 0.0012 0.0033 -0.0060 0.0201 0.0573
Untitled_2::C24 -0.0010 0.0011 0.0044 -0.0169 0.0193 0.0757
Untitled_2::H14 -0.0024 -0.0021 0.0010 -0.0419 -0.0357 0.0171
Untitled_2::C25 -0.0015 -0.0007 0.0047 -0.0253 -0.0119 0.0802
Untitled_2::H15 -0.0020 -0.0031 0.0045 -0.0336 -0.0529 0.0768
Untitled_2::C26 -0.0009 0.0012 0.0016 -0.0154 0.0212 0.0279
Untitled_2::C27 -0.0004 0.0028 0.0024 -0.0074 0.0489 0.0411
Untitled_2::H16 -0.0021 0.0026 0.0003 -0.0353 0.0439 0.0043
Untitled_2::C28 -0.0023 0.0002 0.0026 -0.0391 0.0029 0.0450
Untitled_2::H17 -0.0014 0.0003 0.0018 -0.0241 0.0044 0.0309
Untitled_2::C29 -0.0032 -0.0035 0.0004 -0.0544 -0.0605 0.0069
Untitled_2::C30 -0.0006 0.0066 -0.0089 -0.0097 0.1140 -0.1524
Untitled_2::C31 0.0007 0.0088 -0.0077 0.0122 0.1503 -0.1326
Untitled_2::C32 0.0009 -0.0072 0.0149 0.0153 -0.1240 0.2553
Untitled_2::H19 0.0015 0.0046 -0.0028 0.0265 0.0784 -0.0489
Untitled_2::C34 -0.0036 -0.0056 0.0085 -0.0622 -0.0968 0.1463
Untitled_2::H20 0.0018 0.0010 -0.0030 0.0302 0.0179 -0.0511
Untitled_2::C35 0.0036 0.0080 -0.0085 0.0613 0.1371 -0.1461
Untitled_2::H21 -0.0015 -0.0018 -0.0043 -0.0256 -0.0311 -0.0737
Untitled_2::C36 -0.0064 -0.0024 -0.0098 -0.1094 -0.0410 -0.1676
Untitled_2::O4 0.0038 -0.0096 -0.0019 0.0658 -0.1654 -0.0321
Untitled_2::C37 -0.0123 -0.0063 -0.0080 -0.2106 -0.1083 -0.1382
Untitled_2::H22 0.0000 -0.0071 -0.0023 0.0004 -0.1223 -0.0391
Untitled_2::C38 -0.0053 0.0005 0.0023 -0.0914 0.0082 0.0403
Untitled_2::H23 -0.0059 0.0057 0.0000 -0.1020 0.0979 0.0003
Untitled_2::C39 -0.0014 0.0036 0.0059 -0.0241 0.0617 0.1010
Untitled_2::C40 0.0125 -0.0086 -0.0010 0.2155 -0.1476 -0.0175
Untitled_2::H24 0.0049 -0.0067 -0.0120 0.0835 -0.1143 -0.2055
Untitled_2::C41 0.0081 -0.0064 0.0054 0.1393 -0.1097 0.0921
Untitled_2::H25 -0.0056 0.0050 0.0002 -0.0960 0.0851 0.0041
Untitled_2::C44 0.0038 0.0000 0.0043 0.0659 0.0002 0.0739
Untitled_2::H28 0.0059 0.0032 0.0066 0.1019 0.0555 0.1141
Untitled_2::H29 0.0044 0.0038 0.0027 0.0761 0.0647 0.0460
Untitled_2::H30 -0.0051 -0.0054 0.0024 -0.0868 -0.0923 0.0412
Untitled_2::C45 -0.0030 -0.0037 -0.0007 -0.0515 -0.0642 -0.0126
Untitled_2::H31 -0.0018 -0.0009 0.0024 -0.0305 -0.0148 0.0409
Untitled_2::H32 0.0012 0.0003 -0.0015 0.0200 0.0053 -0.0257
Untitled_2::H33 -0.0036 -0.0023 0.0026 -0.0614 -0.0390 0.0441
Untitled_2::N3 0.0053 0.0006 0.0139 0.0908 0.0111 0.2383
Untitled_2::C43 -0.0093 -0.0011 0.0080 -0.1591 -0.0197 0.1380
Untitled_3::C1 0.0206 0.0197 -0.0214 0.3531 0.3382 -0.3670
Untitled_3::H1 -0.0137 0.0083 -0.0080 -0.2358 0.1420 -0.1377
Untitled_3::C2 -0.0096 0.0160 -0.0305 -0.1646 0.2745 -0.5233
Untitled_3::C3 -0.0123 -0.0047 0.0018 -0.2108 -0.0810 0.0307
Untitled_3::C4 0.0181 0.0274 -0.0147 0.3114 0.4706 -0.2528
Untitled_3::H2 -0.0226 0.0168 0.0195 -0.3883 0.2877 0.3341
Untitled_3::C5 0.0204 -0.0043 0.0257 0.3501 -0.0746 0.4409
Untitled_3::H3 0.0072 -0.0159 -0.0032 0.1228 -0.2723 -0.0550
Untitled_3::C6 -0.0036 -0.0153 0.0159 -0.0617 -0.2630 0.2731
Untitled_3::C7 -0.0002 0.0292 -0.0086 -0.0040 0.5010 -0.1485
Untitled_3::C8 0.0279 -0.0688 0.0300 0.4791 -1.1807 0.5160
Untitled_3::O1 -0.0068 -0.0296 0.0350 -0.1176 -0.5078 0.6018
Untitled_3::O2 -0.0148 -0.0028 -0.0453 -0.2541 -0.0484 -0.7775
Untitled_3::C9 0.0154 -0.0151 0.0238 0.2651 -0.2596 0.4094
Untitled_3::F1 -0.0027 0.0028 -0.0048 -0.0472 0.0475 -0.0829
Untitled_3::F2 0.0078 0.0003 -0.0105 0.1339 0.0049 -0.1804
Untitled_3::C10 -0.0199 0.0027 -0.0017 -0.3424 0.0462 -0.0284
Untitled_3::C11 -0.0020 -0.0004 -0.0182 -0.0342 -0.0063 -0.3122
Untitled_3::H5 0.0019 0.0004 -0.0030 0.0329 0.0064 -0.0521
Untitled_3::C12 0.0025 -0.0106 -0.0018 0.0438 -0.1828 -0.0310
Untitled_3::C13 0.0034 0.0014 -0.0022 0.0582 0.0246 -0.0384
Untitled_3::H6 0.0040 -0.0005 0.0110 0.0681 -0.0079 0.1882
Untitled_3::C14 -0.0150 -0.0002 -0.0178 -0.2572 -0.0027 -0.3061
Untitled_3::H7 0.0012 -0.0008 -0.0032 0.0201 -0.0145 -0.0541
Untitled_3::C15 0.0059 -0.0122 0.0096 0.1016 -0.2089 0.1647
Untitled_3::C16 -0.0101 0.0037 0.0108 -0.1729 0.0631 0.1853
Untitled_3::C17 -0.0067 0.0094 -0.0062 -0.1158 0.1611 -0.1066
Untitled_3::N2 -0.0034 0.0017 0.0009 -0.0582 0.0289 0.0163
Untitled_3::H8 -0.0012 -0.0038 0.0039 -0.0202 -0.0648 0.0673
Untitled_3::H9 -0.0032 -0.0099 -0.0024 -0.0553 -0.1698 -0.0411
Untitled_3::C18 0.0036 -0.0056 0.0123 0.0623 -0.0965 0.2120
Untitled_3::H10 -0.0041 -0.0049 -0.0074 -0.0696 -0.0848 -0.1269
Untitled_3::C19 0.0025 -0.0068 0.0038 0.0423 -0.1165 0.0657
Untitled_3::H11 0.0004 -0.0066 0.0002 0.0074 -0.1135 0.0039
Untitled_3::C20 0.0011 0.0083 -0.0028 0.0195 0.1418 -0.0473
Untitled_3::C21 -0.0102 -0.0053 -0.0136 -0.1758 -0.0906 -0.2330
Untitled_3::H12 -0.0114 -0.0019 -0.0072 -0.1952 -0.0321 -0.1240
Untitled_3::C22 0.0050 0.0038 -0.0020 0.0857 0.0656 -0.0345
Untitled_3::H13 0.0004 -0.0004 -0.0052 0.0061 -0.0066 -0.0894
Untitled_3::C23 0.0003 0.0059 0.0137 0.0054 0.1015 0.2345
Untitled_3::O3 0.0011 0.0051 -0.0002 0.0187 0.0869 -0.0033
Untitled_3::C24 0.0020 -0.0024 -0.0136 0.0351 -0.0411 -0.2339
Untitled_3::H14 0.0379 0.0262 -0.0090 0.6503 0.4494 -0.1550
Untitled_3::C25 0.0020 0.0049 0.0129 0.0336 0.0839 0.2207
Untitled_3::H15 -0.0077 0.0052 -0.0039 -0.1320 0.0889 -0.0669
Untitled_3::C26 0.0091 -0.0025 0.0214 0.1558 -0.0422 0.3672
Untitled_3::C27 -0.0096 -0.0068 0.0188 -0.1645 -0.1167 0.3228
Untitled_3::H16 -0.0078 -0.0091 0.0025 -0.1346 -0.1556 0.0437
Untitled_3::C28 0.0064 -0.0091 0.0087 0.1106 -0.1555 0.1501
Untitled_3::H17 -0.0042 -0.0003 0.0202 -0.0720 -0.0058 0.3474
Untitled_3::C29 -0.0191 0.0005 -0.0118 -0.3279 0.0081 -0.2022
Untitled_3::C30 0.0179 0.0415 -0.0130 0.3078 0.7125 -0.2229
Untitled_3::C31 -0.0071 -0.0034 0.0196 -0.1217 -0.0578 0.3361
Untitled_3::C32 0.0191 -0.0213 -0.0642 0.3273 -0.3653 -1.1025
Untitled_3::H19 0.0104 0.0003 0.0323 0.1790 0.0059 0.5539
Untitled_3::C34 -0.0158 -0.0098 0.0041 -0.2707 -0.1684 0.0709
Untitled_3::H20 0.0019 0.0008 0.0018 0.0330 0.0145 0.0314
Untitled_3::C35 -0.0094 -0.0040 -0.0266 -0.1618 -0.0679 -0.4571
Untitled_3::H21 -0.0078 0.0084 0.0233 -0.1346 0.1450 0.4006
Untitled_3::C36 0.0095 0.0017 0.0210 0.1625 0.0285 0.3611
Untitled_3::O4 0.0056 -0.0027 0.0051 0.0962 -0.0470 0.0869
Untitled_3::C37 0.0039 0.0034 -0.0150 0.0663 0.0577 -0.2582
Untitled_3::H22 -0.0051 0.0063 -0.0031 -0.0869 0.1083 -0.0526
Untitled_3::C38 0.0019 0.0003 -0.0066 0.0321 0.0055 -0.1140
Untitled_3::H23 -0.0040 -0.0039 -0.0028 -0.0681 -0.0666 -0.0477
Untitled_3::C39 0.0030 -0.0009 0.0063 0.0508 -0.0154 0.1074
Untitled_3::C40 0.0040 0.0050 -0.0023 0.0678 0.0863 -0.0386
Untitled_3::H24 0.0017 -0.0042 0.0043 0.0295 -0.0718 0.0747
Untitled_3::C41 -0.0015 -0.0004 -0.0008 -0.0255 -0.0073 -0.0141
Untitled_3::H25 0.0001 0.0072 0.0048 0.0011 0.1238 0.0827
Untitled_3::C44 -0.0106 -0.0027 0.0009 -0.1822 -0.0465 0.0153
Untitled_3::H28 0.0045 0.0068 -0.0021 0.0774 0.1163 -0.0362
Untitled_3::H29 0.0064 -0.0033 -0.0004 0.1097 -0.0561 -0.0073
Untitled_3::H30 -0.0035 -0.0118 -0.0010 -0.0604 -0.2034 -0.0168
Untitled_3::C45 -0.0201 0.0141 0.0047 -0.3444 0.2426 0.0802
Untitled_3::H31 -0.0041 0.0043 0.0101 -0.0700 0.0740 0.1733
Untitled_3::H32 0.0118 -0.0048 0.0096 0.2029 -0.0817 0.1647
Untitled_3::H33 -0.0039 0.0031 -0.0003 -0.0672 0.0533 -0.0043
Untitled_3::N3 -0.0338 0.0089 -0.0182 -0.5805 0.1530 -0.3118
Untitled_3::C43 -0.0031 -0.0045 -0.0056 -0.0540 -0.0779 -0.0958
Untitled_4::C1 0.0052 0.0019 -0.0010 0.0887 0.0332 -0.0173
Untitled_4::H1 0.0106 0.0044 0.0049 0.1825 0.0749 0.0841
Untitled_4::C2 0.0327 0.0255 -0.0191 0.5624 0.4383 -0.3277
Untitled_4::C3 -0.0369 -0.0091 0.0251 -0.6345 -0.1555 0.4305
Untitled_4::C4 0.0095 -0.0007 0.0093 0.1636 -0.0113 0.1594
Untitled_4::H2 0.0003 0.0002 0.0079 0.0056 0.0032 0.1357
Untitled_4::C5 -0.0001 0.0126 -0.0070 -0.0018 0.2165 -0.1200
Untitled_4::H3 0.0007 -0.0044 0.0090 0.0128 -0.0757 0.1538
Untitled_4::C6 0.0047 -0.0052 -0.0044 0.0803 -0.0886 -0.0752
Untitled_4::C7 0.0085 -0.0152 0.0146 0.1456 -0.2604 0.2507
Untitled_4::C8 -0.0993 -0.0223 0.0384 -1.7048 -0.3836 0.6595
Untitled_4::O1 -0.0103 0.0082 0.0034 -0.1763 0.1411 0.0585
Untitled_4::O2 0.0926 0.0161 -0.0200 1.5898 0.2764 -0.3438
Untitled_4::C9 0.0050 -0.0110 -0.0070 0.0857 -0.1881 -0.1210
Untitled_4::F1 -0.0083 -0.0006 -0.0033 -0.1423 -0.0109 -0.0563
Untitled_4::F2 0.0205 -0.0133 0.0053 0.3526 -0.2292 0.0911
Untitled_4::C10 0.0044 0.0079 -0.0045 0.0749 0.1357 -0.0778
Untitled_4::C11 0.0039 -0.0260 -0.0007 0.0676 -0.4467 -0.0122
Untitled_4::H5 -0.0026 0.0036 0.0040 -0.0446 0.0625 0.0695
Untitled_4::C12 0.0008 0.0002 -0.0110 0.0134 0.0027 -0.1885
Untitled_4::C13 -0.0054 -0.0023 -0.0133 -0.0931 -0.0393 -0.2284
Untitled_4::H6 0.0720 -0.0221 -0.0380 1.2369 -0.3794 -0.6533
Untitled_4::C14 0.0692 0.1068 0.0032 1.1875 1.8343 0.0543
Untitled_4::H7 0.0004 0.0128 0.0009 0.0071 0.2197 0.0150
Untitled_4::C15 -0.0180 -0.0018 -0.0087 -0.3099 -0.0303 -0.1497
Untitled_4::C16 -0.0148 0.0098 0.0153 -0.2535 0.1690 0.2619
Untitled_4::C17 -0.0033 -0.0117 -0.0054 -0.0564 -0.2007 -0.0925
Untitled_4::N2 -0.0012 0.0109 0.0094 -0.0211 0.1877 0.1622
Untitled_4::H8 0.0051 -0.0277 0.0117 0.0878 -0.4757 0.2010
Untitled_4::H9 0.0087 0.0034 -0.0006 0.1498 0.0577 -0.0107
Untitled_4::C18 0.0066 0.0047 -0.0164 0.1125 0.0803 -0.2817
Untitled_4::H10 0.0051 0.0035 -0.0089 0.0868 0.0595 -0.1530
Untitled_4::C19 0.0056 -0.0170 0.0081 0.0965 -0.2911 0.1394
Untitled_4::H11 0.0083 0.0095 0.0128 0.1421 0.1631 0.2193
Untitled_4::C20 -0.0096 -0.0081 -0.0188 -0.1642 -0.1395 -0.3225
Untitled_4::C21 0.0019 0.0148 0.0106 0.0333 0.2534 0.1813
Untitled_4::H12 0.0048 -0.0100 0.0115 0.0828 -0.1720 0.1977
Untitled_4::C22 0.0135 -0.0222 -0.0150 0.2318 -0.3806 -0.2570
Untitled_4::H13 -0.0022 -0.0008 -0.0103 -0.0374 -0.0139 -0.1768
Untitled_4::C23 0.0092 0.0175 -0.0092 0.1582 0.3010 -0.1572
Untitled_4::O3 0.0065 0.0111 -0.0178 0.1115 0.1910 -0.3059
Untitled_4::C24 0.0143 -0.0289 -0.0004 0.2462 -0.4968 -0.0072
Untitled_4::H14 0.0057 0.0022 -0.0070 0.0979 0.0381 -0.1209
Untitled_4::C25 0.0361 -0.0044 -0.0132 0.6203 -0.0756 -0.2269
Untitled_4::H15 -0.0085 0.0065 0.0027 -0.1455 0.1117 0.0456
Untitled_4::C26 -0.0063 -0.0004 -0.0077 -0.1077 -0.0077 -0.1316
Untitled_4::C27 -0.0207 0.0029 -0.0021 -0.3562 0.0496 -0.0363
Untitled_4::H16 0.0024 -0.0034 0.0082 0.0407 -0.0588 0.1403
Untitled_4::C28 -0.0081 0.0022 0.0023 -0.1399 0.0376 0.0389
Untitled_4::H17 -0.0018 -0.0099 0.0045 -0.0313 -0.1708 0.0773
Untitled_4::C29 0.0031 -0.0112 -0.0193 0.0525 -0.1927 -0.3309
Untitled_4::C30 0.0026 0.0082 0.0027 0.0446 0.1414 0.0458
Untitled_4::C31 -0.0245 0.0269 0.0111 -0.4211 0.4627 0.1898
Untitled_4::C32 0.0084 0.0185 0.0040 0.1442 0.3178 0.0690
Untitled_4::H19 -0.0000 -0.0095 0.0053 -0.0002 -0.1626 0.0904
Untitled_4::C34 -0.0042 0.0007 -0.0014 -0.0718 0.0119 -0.0239
Untitled_4::H20 -0.0047 0.0082 -0.0070 -0.0799 0.1414 -0.1201
Untitled_4::C35 0.0010 0.0054 -0.0206 0.0166 0.0923 -0.3544
Untitled_4::H21 0.0056 -0.0083 -0.0001 0.0968 -0.1424 -0.0013
Untitled_4::C36 0.0049 0.0003 -0.0156 0.0837 0.0049 -0.2681
Untitled_4::O4 -0.0168 0.0057 0.0046 -0.2889 0.0974 0.0792
Untitled_4::C37 0.0190 0.0154 0.0072 0.3266 0.2648 0.1232
Untitled_4::H22 -0.0219 0.0101 0.0033 -0.3758 0.1733 0.0574
Untitled_4::C38 0.0006 0.0048 0.0107 0.0096 0.0829 0.1838
Untitled_4::H23 -0.0119 -0.0134 0.0032 -0.2036 -0.2303 0.0541
Untitled_4::C39 0.0166 -0.0054 0.0249 0.2850 -0.0928 0.4278
Untitled_4::C40 0.0019 0.0062 0.0191 0.0329 0.1070 0.3274
Untitled_4::H24 -0.0305 -0.0081 -0.0105 -0.5235 -0.1393 -0.1810
Untitled_4::C41 -0.0005 0.0006 0.0011 -0.0081 0.0099 0.0186
Untitled_4::H25 -0.0059 0.0062 0.0037 -0.1017 0.1060 0.0642
Untitled_4::C44 -0.0008 -0.0002 -0.0009 -0.0139 -0.0042 -0.0146
Untitled_4::H28 -0.0026 -0.0005 0.0004 -0.0455 -0.0091 0.0075
Untitled_4::H29 0.0039 0.0004 0.0006 0.0669 0.0076 0.0110
Untitled_4::H30 -0.0023 -0.0010 -0.0024 -0.0402 -0.0173 -0.0415
Untitled_4::C45 0.0056 -0.0027 0.0170 0.0967 -0.0459 0.2924
Untitled_4::H31 -0.0155 -0.0033 0.0066 -0.2668 -0.0573 0.1129
Untitled_4::H32 0.0000 0.0104 -0.0000 0.0004 0.1791 -0.0004
Untitled_4::H33 -0.0001 0.0050 -0.0013 -0.0011 0.0865 -0.0230
Untitled_4::N3 0.0008 0.0051 -0.0150 0.0145 0.0875 -0.2572
Untitled_4::C43 -0.0090 0.0099 -0.0105 -0.1544 0.1693 -0.1806
Untitled_5::C1 -0.0062 -0.0008 0.0168 -0.1062 -0.0139 0.2877
Untitled_5::H1 -0.0020 -0.0033 -0.0044 -0.0341 -0.0562 -0.0758
Untitled_5::C2 0.0028 0.0060 0.0009 0.0488 0.1038 0.0161
Untitled_5::C3 -0.0045 -0.0036 0.0027 -0.0776 -0.0622 0.0467
Untitled_5::C4 0.0083 0.0010 -0.0068 0.1417 0.0166 -0.1166
Untitled_5::H2 0.0011 -0.0066 0.0027 0.0184 -0.1126 0.0466
Untitled_5::C5 0.0026 -0.0024 0.0026 0.0453 -0.0412 0.0446
Untitled_5::H3 0.0046 -0.0005 0.0047 0.0791 -0.0088 0.0811
Untitled_5::C6 0.0009 -0.0033 -0.0002 0.0152 -0.0572 -0.0035
Untitled_5::C7 0.0001 -0.0327 0.0029 0.0020 -0.5618 0.0506
Untitled_5::C8 0.0328 0.0451 -0.0669 0.5635 0.7743 -1.1483
Untitled_5::O1 0.0100 0.0163 -0.0026 0.1724 0.2805 -0.0454
Untitled_5::O2 -0.0303 -0.0476 0.0444 -0.5197 -0.8170 0.7617
Untitled_5::C9 -0.0139 0.0002 -0.0037 -0.2382 0.0031 -0.0627
Untitled_5::F1 -0.0035 -0.0020 0.0017 -0.0594 -0.0350 0.0300
Untitled_5::F2 -0.0066 0.0036 -0.0036 -0.1141 0.0626 -0.0619
Untitled_5::C10 0.0027 0.0031 -0.0029 0.0465 0.0531 -0.0502
Untitled_5::C11 0.0010 -0.0102 0.0028 0.0179 -0.1752 0.0488
Untitled_5::H5 -0.0067 0.0060 -0.0032 -0.1156 0.1037 -0.0541
Untitled_5::C12 -0.0007 -0.0009 0.0065 -0.0123 -0.0149 0.1124
Untitled_5::C13 0.0013 -0.0029 0.0025 0.0217 -0.0506 0.0430
Untitled_5::H6 -0.0090 0.0052 0.0034 -0.1538 0.0899 0.0592
Untitled_5::C14 -0.0029 0.0128 -0.0060 -0.0500 0.2192 -0.1033
Untitled_5::H7 -0.0052 -0.0061 0.0096 -0.0899 -0.1045 0.1645
Untitled_5::C15 0.0011 0.0022 -0.0010 0.0186 0.0386 -0.0169
Untitled_5::C16 0.0056 0.0018 -0.0015 0.0966 0.0313 -0.0256
Untitled_5::C17 0.0076 0.0067 -0.0073 0.1298 0.1144 -0.1249
Untitled_5::N2 -0.0060 0.0053 0.0014 -0.1026 0.0903 0.0235
Untitled_5::H8 -0.0060 -0.0034 0.0093 -0.1023 -0.0590 0.1596
Untitled_5::H9 -0.0058 -0.0019 0.0024 -0.0996 -0.0334 0.0411
Untitled_5::C18 -0.0103 0.0054 -0.0002 -0.1765 0.0921 -0.0040
Untitled_5::H10 0.0028 0.0066 0.0005 0.0487 0.1128 0.0087
Untitled_5::C19 -0.0066 -0.0114 0.0076 -0.1135 -0.1954 0.1303
Untitled_5::H11 0.0023 -0.0050 0.0012 0.0388 -0.0860 0.0203
Untitled_5::C20 0.0078 0.0064 0.0004 0.1341 0.1104 0.0069
Untitled_5::C21 0.0099 0.0001 -0.0066 0.1701 0.0011 -0.1139
Untitled_5::H12 -0.0038 -0.0034 -0.0012 -0.0656 -0.0578 -0.0207
Untitled_5::C22 0.0135 0.0020 -0.0012 0.2322 0.0346 -0.0200
Untitled_5::H13 0.0056 -0.0041 0.0029 0.0962 -0.0710 0.0503
Untitled_5::C23 0.0035 0.0049 -0.0027 0.0607 0.0839 -0.0464
Untitled_5::O3 -0.0074 -0.0022 0.0066 -0.1265 -0.0372 0.1132
Untitled_5::C24 -0.0067 -0.0028 0.0146 -0.1154 -0.0478 0.2508
Untitled_5::H14 0.0224 0.0145 0.0110 0.3855 0.2498 0.1886
Untitled_5::C25 -0.0341 -0.0095 -0.0115 -0.5849 -0.1630 -0.1971
Untitled_5::H15 0.0165 -0.0128 -0.0012 0.2836 -0.2201 -0.0203
Untitled_5::C26 -0.0127 0.0217 -0.0285 -0.2176 0.3726 -0.4886
Untitled_5::C27 -0.0079 0.0220 0.0113 -0.1360 0.3772 0.1940
Untitled_5::H16 0.0292 -0.0015 -0.0026 0.5017 -0.0258 -0.0450
Untitled_5::C28 -0.0009 0.0125 -0.0062 -0.0152 0.2143 -0.1065
Untitled_5::H17 0.0014 0.0060 0.0034 0.0232 0.1024 0.0587
Untitled_5::C29 0.0087 -0.0057 0.0094 0.1495 -0.0978 0.1619
Untitled_5::C30 0.0086 -0.0186 -0.0152 0.1479 -0.3199 -0.2615
Untitled_5::C31 0.0153 0.0081 0.0212 0.2629 0.1393 0.3635
Untitled_5::C32 -0.0209 0.0040 0.0019 -0.3587 0.0692 0.0322
Untitled_5::H19 0.0078 0.0016 0.0099 0.1348 0.0272 0.1705
Untitled_5::C34 -0.0067 0.0078 -0.0311 -0.1147 0.1343 -0.5338
Untitled_5::H20 0.0078 -0.0117 0.0020 0.1335 -0.2001 0.0340
Untitled_5::C35 -0.0288 -0.0141 0.0108 -0.4943 -0.2424 0.1863
Untitled_5::H21 0.0121 0.0065 -0.0073 0.2084 0.1115 -0.1259
Untitled_5::C36 -0.0216 0.0010 0.0252 -0.3708 0.0180 0.4325
Untitled_5::O4 -0.0019 0.0049 0.0054 -0.0328 0.0840 0.0925
Untitled_5::C37 0.0073 0.0078 -0.0044 0.1261 0.1341 -0.0754
Untitled_5::H22 -0.0007 0.0073 -0.0057 -0.0124 0.1255 -0.0973
Untitled_5::C38 0.0008 0.0187 -0.0240 0.0137 0.3207 -0.4120
Untitled_5::H23 -0.0015 -0.0027 0.0031 -0.0262 -0.0466 0.0531
Untitled_5::C39 0.0051 -0.0248 0.0343 0.0870 -0.4259 0.5890
Untitled_5::C40 -0.0211 -0.0079 0.0038 -0.3628 -0.1352 0.0657
Untitled_5::H24 0.0109 -0.0007 -0.0052 0.1868 -0.0122 -0.0895
Untitled_5::C41 -0.0059 -0.0006 -0.0144 -0.1021 -0.0095 -0.2477
Untitled_5::H25 0.0183 -0.0027 0.0108 0.3135 -0.0458 0.1860
Untitled_5::C44 -0.0034 -0.0057 -0.0019 -0.0588 -0.0977 -0.0332
Untitled_5::H28 0.0032 0.0026 -0.0049 0.0546 0.0439 -0.0842
Untitled_5::H29 0.0013 -0.0075 -0.0032 0.0225 -0.1290 -0.0554
Untitled_5::H30 -0.0031 0.0098 0.0067 -0.0532 0.1689 0.1148
Untitled_5::C45 -0.0227 0.0356 0.0117 -0.3890 0.6116 0.2007
Untitled_5::H31 0.0187 -0.0200 -0.0058 0.3212 -0.3440 -0.1002
Untitled_5::H32 0.0142 -0.0183 -0.0142 0.2433 -0.3140 -0.2441
Untitled_5::H33 -0.0155 -0.0045 0.0129 -0.2656 -0.0768 0.2223
Untitled_5::N3 -0.0019 0.0047 0.0125 -0.0322 0.0800 0.2146
Untitled_5::C43 -0.0101 -0.0204 -0.0033 -0.1733 -0.3497 -0.0573
Untitled_6::C1 -0.0126 0.0015 -0.0113 -0.2170 0.0266 -0.1940
Untitled_6::H1 0.0040 -0.0056 -0.0112 0.0693 -0.0959 -0.1916
Untitled_6::C2 -0.0214 0.0110 -0.0143 -0.3669 0.1885 -0.2463
Untitled_6::C3 -0.0058 0.0034 0.0160 -0.0988 0.0577 0.2744
Untitled_6::C4 -0.0336 0.0017 -0.0009 -0.5766 0.0298 -0.0161
Untitled_6::H2 0.0079 -0.0132 0.0038 0.1364 -0.2274 0.0649
Untitled_6::C5 -0.0022 0.0067 -0.0103 -0.0372 0.1146 -0.1767
Untitled_6::H3 0.0005 -0.0025 0.0021 0.0086 -0.0426 0.0355
Untitled_6::C6 -0.0088 -0.0126 -0.0051 -0.1515 -0.2168 -0.0877
Untitled_6::C7 0.1543 0.0542 0.0418 2.6505 0.9308 0.7180 maximum gradient = 2.8995
Untitled_6::C8 0.0616 -0.0573 0.0275 1.0577 -0.9838 0.4724
Untitled_6::O1 -0.1126 -0.0702 -0.0353 -1.9341 -1.2052 -0.6060
Untitled_6::O2 -0.0267 0.0075 -0.0143 -0.4579 0.1296 -0.2452
Untitled_6::C9 0.0020 0.0251 0.0199 0.0347 0.4315 0.3417
Untitled_6::F1 -0.0011 -0.0223 -0.0170 -0.0182 -0.3822 -0.2917
Untitled_6::F2 -0.0021 0.0091 0.0294 -0.0365 0.1555 0.5041
Untitled_6::C10 -0.0911 -0.0041 -0.0212 -1.5648 -0.0701 -0.3638
Untitled_6::C11 -0.0032 0.0082 0.0244 -0.0553 0.1404 0.4193
Untitled_6::H5 0.0265 -0.0001 0.0044 0.4559 -0.0017 0.0756
Untitled_6::C12 0.0113 0.0128 0.0061 0.1941 0.2196 0.1051
Untitled_6::C13 -0.0138 0.0025 0.0050 -0.2375 0.0434 0.0855
Untitled_6::H6 0.0221 0.0083 0.0021 0.3798 0.1430 0.0361
Untitled_6::C14 -0.0083 -0.0049 0.0052 -0.1432 -0.0841 0.0893
Untitled_6::H7 -0.0097 -0.0030 -0.0005 -0.1671 -0.0519 -0.0087
Untitled_6::C15 -0.0040 -0.0325 0.0016 -0.0684 -0.5582 0.0281
Untitled_6::C16 -0.0002 0.0030 -0.0245 -0.0040 0.0511 -0.4200
Untitled_6::C17 0.0016 -0.0010 0.0246 0.0277 -0.0180 0.4233
Untitled_6::N2 0.0059 0.0218 -0.0087 0.1011 0.3744 -0.1497
Untitled_6::H8 0.0093 0.0075 -0.0085 0.1597 0.1295 -0.1460
Untitled_6::H9 -0.0054 0.0027 0.0007 -0.0932 0.0463 0.0120
Untitled_6::C18 0.0007 0.0012 -0.0131 0.0125 0.0201 -0.2253
Untitled_6::H10 0.0089 0.0067 -0.0109 0.1521 0.1147 -0.1863
Untitled_6::C19 0.0021 -0.0011 0.0099 0.0367 -0.0191 0.1701
Untitled_6::H11 0.0039 -0.0005 -0.0063 0.0664 -0.0090 -0.1079
Untitled_6::C20 -0.0022 0.0003 -0.0022 -0.0370 0.0056 -0.0376
Untitled_6::C21 0.0078 -0.0032 0.0098 0.1343 -0.0545 0.1683
Untitled_6::H12 0.0118 0.0055 -0.0091 0.2025 0.0937 -0.1570
Untitled_6::C22 0.0023 0.0048 0.0006 0.0387 0.0826 0.0110
Untitled_6::H13 0.0070 -0.0037 -0.0031 0.1198 -0.0633 -0.0535
Untitled_6::C23 -0.0075 -0.0114 -0.0132 -0.1293 -0.1954 -0.2274
Untitled_6::O3 0.0078 0.0039 0.0136 0.1347 0.0671 0.2333
Untitled_6::C24 -0.0075 -0.0013 -0.0163 -0.1280 -0.0223 -0.2798
Untitled_6::H14 -0.0003 0.0031 -0.0074 -0.0053 0.0540 -0.1268
Untitled_6::C25 0.0015 0.0085 -0.0063 0.0251 0.1465 -0.1085
Untitled_6::H15 -0.0037 0.0026 0.0034 -0.0631 0.0447 0.0578
Untitled_6::C26 0.0018 -0.0070 -0.0003 0.0308 -0.1203 -0.0044
Untitled_6::C27 0.0077 0.0004 0.0088 0.1318 0.0068 0.1518
Untitled_6::H16 0.0005 -0.0044 -0.0033 0.0094 -0.0764 -0.0559
Untitled_6::C28 0.0042 -0.0410 0.0081 0.0714 -0.7034 0.1393
Untitled_6::H17 -0.0043 0.0011 -0.0044 -0.0741 0.0193 -0.0749
Untitled_6::C29 0.0110 -0.0032 -0.0126 0.1897 -0.0558 -0.2162
Untitled_6::C30 -0.0404 -0.0250 -0.0186 -0.6938 -0.4300 -0.3193
Untitled_6::C31 0.0161 0.0269 0.0086 0.2763 0.4621 0.1471
Untitled_6::C32 0.0209 -0.0115 0.0082 0.3586 -0.1966 0.1411
Untitled_6::H19 -0.0004 -0.0067 -0.0273 -0.0063 -0.1155 -0.4697
Untitled_6::C34 0.0089 -0.0238 -0.0022 0.1531 -0.4091 -0.0376
Untitled_6::H20 -0.0054 0.0284 -0.0076 -0.0924 0.4879 -0.1313
Untitled_6::C35 0.0089 -0.0007 0.0133 0.1535 -0.0127 0.2277
Untitled_6::H21 -0.0089 0.0005 -0.0019 -0.1536 0.0093 -0.0319
Untitled_6::C36 -0.0025 0.0076 -0.0266 -0.0422 0.1311 -0.4569
Untitled_6::O4 -0.0038 -0.0019 0.0207 -0.0651 -0.0322 0.3562
Untitled_6::C37 -0.0057 0.0101 -0.0029 -0.0983 0.1738 -0.0492
Untitled_6::H22 -0.0010 -0.0051 0.0070 -0.0167 -0.0872 0.1202
Untitled_6::C38 0.0028 -0.0099 -0.0041 0.0485 -0.1700 -0.0698
Untitled_6::H23 -0.0032 -0.0023 0.0021 -0.0553 -0.0399 0.0356
Untitled_6::C39 0.0015 -0.0008 -0.0035 0.0254 -0.0138 -0.0598
Untitled_6::C40 0.0038 -0.0081 -0.0047 0.0648 -0.1387 -0.0802
Untitled_6::H24 -0.0007 -0.0034 0.0038 -0.0127 -0.0584 0.0657
Untitled_6::C41 -0.0011 -0.0079 0.0029 -0.0190 -0.1349 0.0506
Untitled_6::H25 -0.0003 -0.0051 0.0055 -0.0048 -0.0869 0.0952
Untitled_6::C44 -0.0715 0.0327 -0.0038 -1.2275 0.5623 -0.0658
Untitled_6::H28 -0.0083 0.0095 0.0009 -0.1420 0.1629 0.0158
Untitled_6::H29 0.0326 -0.0303 -0.0057 0.5597 -0.5210 -0.0984
Untitled_6::H30 0.0310 -0.0153 0.0045 0.5324 -0.2621 0.0768
Untitled_6::C45 0.0229 -0.0020 0.0105 0.3925 -0.0337 0.1797
Untitled_6::H31 0.0009 0.0156 -0.0113 0.0152 0.2680 -0.1946
Untitled_6::H32 0.0030 0.0043 0.0014 0.0522 0.0734 0.0236
Untitled_6::H33 0.0006 -0.0002 -0.0079 0.0111 -0.0027 -0.1356
Untitled_6::N3 -0.0152 0.0226 -0.0163 -0.2615 0.3881 -0.2794
Untitled_6::C43 0.0029 0.0018 -0.0038 0.0503 0.0302 -0.0649
H_head 0.0077 0.0004 -0.0077 0.1321 0.0066 -0.1314
H_tail 0.0022 0.0024 0.0023 0.0379 0.0407 0.0388
Atomic partial charges (electron charges):
Atom s p d total
----- -------- -------- -------- --------
Untitled_1::C1 0.725 1.522 0.048 2.295
Untitled_1::H1 0.168 0.003 0.000 0.171
Untitled_1::C2 0.689 1.518 0.038 2.245
Untitled_1::C3 0.666 1.416 0.030 2.112
Untitled_1::C4 0.680 1.501 0.038 2.219
Untitled_1::H2 0.167 0.002 0.000 0.169
Untitled_1::C5 0.679 1.418 0.029 2.126
Untitled_1::H3 0.143 0.003 0.000 0.146
Untitled_1::C6 0.674 1.460 0.039 2.173
Untitled_1::C7 0.693 1.402 0.085 2.180
Untitled_1::C8 0.696 1.412 0.089 2.197
Untitled_1::O1 1.275 2.893 0.023 4.191
Untitled_1::O2 1.277 2.895 0.024 4.196
Untitled_1::C9 0.672 1.392 0.061 2.124
Untitled_1::F1 1.473 3.685 0.001 5.158
Untitled_1::F2 1.480 3.729 0.011 5.220
Untitled_1::C10 0.684 1.476 0.033 2.193
Untitled_1::C11 0.671 1.396 0.048 2.115
Untitled_1::H5 0.170 0.002 0.000 0.172
Untitled_1::C12 0.688 1.513 0.037 2.238
Untitled_1::C13 0.702 1.504 0.036 2.242
Untitled_1::H6 0.167 0.002 0.000 0.169
Untitled_1::C14 0.693 1.502 0.033 2.227
Untitled_1::H7 0.168 0.003 0.000 0.171
Untitled_1::C15 0.697 1.527 0.042 2.267
Untitled_1::C16 0.688 1.470 0.040 2.198
Untitled_1::C17 0.686 1.492 0.040 2.218
Untitled_1::N2 0.961 2.213 0.037 3.211
Untitled_1::H8 0.164 0.002 0.000 0.167
Untitled_1::H9 0.164 0.002 0.000 0.166
Untitled_1::C18 0.682 1.476 0.045 2.203
Untitled_1::H10 0.164 0.002 0.000 0.167
Untitled_1::C19 0.693 1.497 0.032 2.222
Untitled_1::H11 0.165 0.002 0.000 0.167
Untitled_1::C20 0.698 1.499 0.032 2.229
Untitled_1::C21 0.697 1.502 0.033 2.232
Untitled_1::H12 0.167 0.002 0.000 0.169
Untitled_1::C22 0.697 1.499 0.032 2.228
Untitled_1::H13 0.165 0.002 0.000 0.168
Untitled_1::C23 0.679 1.435 0.055 2.169
Untitled_1::O3 1.223 2.947 0.018 4.189
Untitled_1::C24 0.680 1.423 0.055 2.159
Untitled_1::H14 0.167 0.002 0.000 0.169
Untitled_1::C25 0.697 1.493 0.032 2.222
Untitled_1::H15 0.162 0.002 0.000 0.165
Untitled_1::C26 0.697 1.480 0.032 2.209
Untitled_1::C27 0.699 1.512 0.033 2.243
Untitled_1::H16 0.170 0.003 0.000 0.173
Untitled_1::C28 0.697 1.487 0.033 2.216
Untitled_1::H17 0.167 0.002 0.000 0.169
Untitled_1::C29 0.687 1.494 0.038 2.219
Untitled_1::C30 0.690 1.413 0.033 2.136
Untitled_1::C31 0.707 1.514 0.041 2.263
Untitled_1::C32 0.704 1.516 0.035 2.255
Untitled_1::H19 0.165 0.002 0.000 0.168
Untitled_1::C34 0.674 1.432 0.038 2.144
Untitled_1::H20 0.168 0.003 0.000 0.170
Untitled_1::C35 0.683 1.492 0.039 2.214
Untitled_1::H21 0.165 0.002 0.000 0.167
Untitled_1::C36 0.660 1.389 0.051 2.099
Untitled_1::O4 1.251 2.869 0.019 4.140
Untitled_1::C37 0.683 1.436 0.050 2.169
Untitled_1::H22 0.164 0.002 0.000 0.167
Untitled_1::C38 0.695 1.499 0.032 2.227
Untitled_1::H23 0.169 0.002 0.000 0.171
Untitled_1::C39 0.694 1.489 0.033 2.216
Untitled_1::C40 0.702 1.496 0.033 2.231
Untitled_1::H24 0.167 0.002 0.000 0.169
Untitled_1::C41 0.695 1.489 0.033 2.216
Untitled_1::H25 0.164 0.002 0.000 0.166
Untitled_1::C44 0.673 1.508 0.026 2.206
Untitled_1::H28 0.164 0.002 0.000 0.166
Untitled_1::H29 0.165 0.002 0.000 0.167
Untitled_1::H30 0.160 0.002 0.000 0.162
Untitled_1::C45 0.679 1.527 0.027 2.233
Untitled_1::H31 0.166 0.002 0.000 0.168
Untitled_1::H32 0.167 0.002 0.000 0.170
Untitled_1::H33 0.160 0.002 0.000 0.163
Untitled_1::N3 0.959 2.170 0.026 3.155
Untitled_1::C43 0.696 1.494 0.033 2.223
Untitled_2::C1 0.700 1.516 0.038 2.254
Untitled_2::H1 0.164 0.002 0.000 0.166
Untitled_2::C2 0.702 1.528 0.039 2.270
Untitled_2::C3 0.696 1.493 0.033 2.222
Untitled_2::C4 0.696 1.489 0.033 2.217
Untitled_2::H2 0.164 0.002 0.000 0.167
Untitled_2::C5 0.697 1.479 0.032 2.207
Untitled_2::H3 0.164 0.002 0.000 0.166
Untitled_2::C6 0.694 1.476 0.035 2.206
Untitled_2::C7 0.696 1.440 0.089 2.225
Untitled_2::C8 0.696 1.436 0.090 2.223
Untitled_2::O1 1.274 2.890 0.023 4.187
Untitled_2::O2 1.280 2.875 0.024 4.179
Untitled_2::C9 0.665 1.309 0.074 2.049
Untitled_2::F1 1.482 3.718 0.010 5.209
Untitled_2::F2 1.480 3.720 0.009 5.210
Untitled_2::C10 0.689 1.488 0.035 2.212
Untitled_2::C11 0.692 1.487 0.032 2.212
Untitled_2::H5 0.165 0.002 0.000 0.167
Untitled_2::C12 0.690 1.505 0.038 2.234
Untitled_2::C13 0.694 1.497 0.033 2.224
Untitled_2::H6 0.165 0.002 0.000 0.167
Untitled_2::C14 0.703 1.512 0.035 2.250
Untitled_2::H7 0.163 0.003 0.000 0.166
Untitled_2::C15 0.699 1.532 0.041 2.273
Untitled_2::C16 0.681 1.481 0.039 2.200
Untitled_2::C17 0.688 1.507 0.042 2.236
Untitled_2::N2 0.965 2.220 0.039 3.224
Untitled_2::H8 0.163 0.002 0.000 0.166
Untitled_2::H9 0.165 0.002 0.000 0.167
Untitled_2::C18 0.684 1.488 0.046 2.218
Untitled_2::H10 0.166 0.002 0.000 0.168
Untitled_2::C19 0.696 1.510 0.033 2.240
Untitled_2::H11 0.166 0.002 0.000 0.169
Untitled_2::C20 0.701 1.517 0.033 2.251
Untitled_2::C21 0.693 1.501 0.033 2.227
Untitled_2::H12 0.164 0.002 0.000 0.167
Untitled_2::C22 0.694 1.506 0.032 2.232
Untitled_2::H13 0.164 0.002 0.000 0.167
Untitled_2::C23 0.688 1.456 0.056 2.200
Untitled_2::O3 1.245 2.919 0.021 4.185
Untitled_2::C24 0.688 1.461 0.055 2.205
Untitled_2::H14 0.166 0.002 0.000 0.168
Untitled_2::C25 0.698 1.504 0.032 2.235
Untitled_2::H15 0.164 0.002 0.000 0.166
Untitled_2::C26 0.696 1.492 0.033 2.221
Untitled_2::C27 0.698 1.514 0.033 2.246
Untitled_2::H16 0.165 0.002 0.000 0.167
Untitled_2::C28 0.698 1.497 0.033 2.229
Untitled_2::H17 0.167 0.002 0.000 0.169
Untitled_2::C29 0.693 1.475 0.036 2.204
Untitled_2::C30 0.656 1.446 0.038 2.140
Untitled_2::C31 0.690 1.442 0.035 2.167
Untitled_2::C32 0.685 1.514 0.031 2.229
Untitled_2::H19 0.164 0.002 0.000 0.166
Untitled_2::C34 0.693 1.481 0.032 2.206
Untitled_2::H20 0.166 0.002 0.000 0.168
Untitled_2::C35 0.692 1.513 0.032 2.237
Untitled_2::H21 0.165 0.002 0.000 0.167
Untitled_2::C36 0.694 1.435 0.060 2.189
Untitled_2::O4 1.245 2.938 0.023 4.207
Untitled_2::C37 0.687 1.457 0.055 2.199
Untitled_2::H22 0.165 0.002 0.000 0.168
Untitled_2::C38 0.695 1.502 0.032 2.230
Untitled_2::H23 0.164 0.002 0.000 0.166
Untitled_2::C39 0.696 1.496 0.032 2.224
Untitled_2::C40 0.693 1.502 0.033 2.228
Untitled_2::H24 0.163 0.002 0.000 0.165
Untitled_2::C41 0.699 1.498 0.033 2.230
Untitled_2::H25 0.168 0.003 0.000 0.170
Untitled_2::C44 0.674 1.495 0.025 2.194
Untitled_2::H28 0.165 0.002 0.000 0.167
Untitled_2::H29 0.164 0.002 0.000 0.166
Untitled_2::H30 0.165 0.002 0.000 0.167
Untitled_2::C45 0.680 1.495 0.026 2.201
Untitled_2::H31 0.166 0.002 0.000 0.168
Untitled_2::H32 0.165 0.002 0.000 0.167
Untitled_2::H33 0.166 0.002 0.000 0.168
Untitled_2::N3 0.964 2.212 0.031 3.207
Untitled_2::C43 0.679 1.457 0.043 2.179
Untitled_3::C1 0.698 1.562 0.042 2.303
Untitled_3::H1 0.145 0.003 0.000 0.148
Untitled_3::C2 0.699 1.533 0.040 2.272
Untitled_3::C3 0.708 1.479 0.032 2.219
Untitled_3::C4 0.697 1.519 0.042 2.258
Untitled_3::H2 0.161 0.002 0.000 0.163
Untitled_3::C5 0.703 1.508 0.034 2.246
Untitled_3::H3 0.167 0.002 0.000 0.169
Untitled_3::C6 0.702 1.495 0.040 2.238
Untitled_3::C7 0.699 1.431 0.086 2.216
Untitled_3::C8 0.683 1.460 0.072 2.215
Untitled_3::O1 1.279 2.872 0.023 4.175
Untitled_3::O2 1.247 2.948 0.019 4.214
Untitled_3::C9 0.671 1.341 0.055 2.066
Untitled_3::F1 1.480 3.720 0.010 5.210
Untitled_3::F2 1.483 3.698 0.006 5.188
Untitled_3::C10 0.693 1.434 0.034 2.161
Untitled_3::C11 0.678 1.514 0.038 2.230
Untitled_3::H5 0.162 0.002 0.000 0.165
Untitled_3::C12 0.698 1.528 0.040 2.267
Untitled_3::C13 0.690 1.480 0.032 2.202
Untitled_3::H6 0.165 0.002 0.000 0.167
Untitled_3::C14 0.696 1.459 0.032 2.187
Untitled_3::H7 0.165 0.002 0.000 0.167
Untitled_3::C15 0.689 1.512 0.038 2.240
Untitled_3::C16 0.694 1.515 0.043 2.251
Untitled_3::C17 0.683 1.471 0.040 2.194
Untitled_3::N2 0.965 2.224 0.039 3.227
Untitled_3::H8 0.166 0.002 0.000 0.169
Untitled_3::H9 0.163 0.002 0.000 0.166
Untitled_3::C18 0.682 1.488 0.046 2.216
Untitled_3::H10 0.163 0.002 0.000 0.166
Untitled_3::C19 0.696 1.503 0.033 2.232
Untitled_3::H11 0.166 0.002 0.000 0.169
Untitled_3::C20 0.699 1.514 0.033 2.247
Untitled_3::C21 0.694 1.508 0.033 2.236
Untitled_3::H12 0.166 0.002 0.000 0.169
Untitled_3::C22 0.694 1.516 0.033 2.243
Untitled_3::H13 0.166 0.002 0.000 0.168
Untitled_3::C23 0.690 1.457 0.056 2.204
Untitled_3::O3 1.249 2.917 0.022 4.187
Untitled_3::C24 0.693 1.478 0.058 2.229
Untitled_3::H14 0.151 0.006 0.000 0.158
Untitled_3::C25 0.701 1.518 0.033 2.252
Untitled_3::H15 0.166 0.003 0.000 0.168
Untitled_3::C26 0.694 1.504 0.040 2.238
Untitled_3::C27 0.705 1.532 0.034 2.271
Untitled_3::H16 0.165 0.003 0.000 0.167
Untitled_3::C28 0.706 1.521 0.035 2.262
Untitled_3::H17 0.171 0.003 0.000 0.174
Untitled_3::C29 0.693 1.476 0.037 2.205
Untitled_3::C30 0.657 1.455 0.038 2.150
Untitled_3::C31 0.697 1.463 0.036 2.196
Untitled_3::C32 0.674 1.473 0.030 2.177
Untitled_3::H19 0.168 0.002 0.000 0.170
Untitled_3::C34 0.701 1.501 0.034 2.236
Untitled_3::H20 0.163 0.002 0.000 0.166
Untitled_3::C35 0.677 1.451 0.035 2.163
Untitled_3::H21 0.168 0.002 0.000 0.171
Untitled_3::C36 0.670 1.471 0.036 2.177
Untitled_3::O4 1.268 2.876 0.019 4.163
Untitled_3::C37 0.694 1.454 0.075 2.223
Untitled_3::H22 0.170 0.003 0.000 0.173
Untitled_3::C38 0.702 1.499 0.032 2.233
Untitled_3::H23 0.164 0.002 0.000 0.166
Untitled_3::C39 0.702 1.521 0.034 2.257
Untitled_3::C40 0.698 1.487 0.030 2.215
Untitled_3::H24 0.167 0.002 0.000 0.170
Untitled_3::C41 0.695 1.489 0.033 2.217
Untitled_3::H25 0.163 0.002 0.000 0.166
Untitled_3::C44 0.685 1.524 0.028 2.237
Untitled_3::H28 0.166 0.002 0.000 0.168
Untitled_3::H29 0.171 0.003 0.000 0.174
Untitled_3::H30 0.167 0.002 0.000 0.169
Untitled_3::C45 0.679 1.520 0.027 2.226
Untitled_3::H31 0.169 0.003 0.000 0.172
Untitled_3::H32 0.165 0.002 0.000 0.167
Untitled_3::H33 0.168 0.002 0.000 0.170
Untitled_3::N3 0.966 2.239 0.034 3.239
Untitled_3::C43 0.679 1.456 0.044 2.179
Untitled_4::C1 0.690 1.500 0.037 2.226
Untitled_4::H1 0.169 0.003 0.000 0.172
Untitled_4::C2 0.712 1.571 0.043 2.327
Untitled_4::C3 0.717 1.529 0.038 2.283
Untitled_4::C4 0.689 1.468 0.031 2.188
Untitled_4::H2 0.165 0.002 0.000 0.168
Untitled_4::C5 0.692 1.461 0.031 2.183
Untitled_4::H3 0.163 0.002 0.000 0.165
Untitled_4::C6 0.692 1.513 0.039 2.244
Untitled_4::C7 0.703 1.479 0.094 2.276
Untitled_4::C8 0.688 1.392 0.081 2.162
Untitled_4::O1 1.279 2.886 0.023 4.188
Untitled_4::O2 1.278 2.862 0.022 4.161
Untitled_4::C9 0.682 1.389 0.056 2.126
Untitled_4::F1 1.479 3.724 0.009 5.212
Untitled_4::F2 1.482 3.715 0.011 5.208
Untitled_4::C10 0.677 1.461 0.034 2.172
Untitled_4::C11 0.697 1.443 0.031 2.171
Untitled_4::H5 0.166 0.002 0.000 0.168
Untitled_4::C12 0.690 1.507 0.038 2.234
Untitled_4::C13 0.656 1.468 0.039 2.163
Untitled_4::H6 0.164 0.003 0.000 0.167
Untitled_4::C14 0.678 1.521 0.034 2.232
Untitled_4::H7 0.165 0.002 0.000 0.168
Untitled_4::C15 0.695 1.514 0.040 2.250
Untitled_4::C16 0.689 1.460 0.040 2.189
Untitled_4::C17 0.692 1.499 0.041 2.232
Untitled_4::N2 0.965 2.220 0.038 3.222
Untitled_4::H8 0.162 0.002 0.000 0.164
Untitled_4::H9 0.164 0.002 0.000 0.167
Untitled_4::C18 0.689 1.494 0.048 2.231
Untitled_4::H10 0.167 0.002 0.000 0.169
Untitled_4::C19 0.694 1.513 0.033 2.239
Untitled_4::H11 0.163 0.002 0.000 0.166
Untitled_4::C20 0.699 1.498 0.034 2.231
Untitled_4::C21 0.701 1.515 0.034 2.250
Untitled_4::H12 0.165 0.002 0.000 0.168
Untitled_4::C22 0.703 1.513 0.034 2.251
Untitled_4::H13 0.167 0.002 0.000 0.170
Untitled_4::C23 0.691 1.491 0.038 2.221
Untitled_4::O3 1.260 2.909 0.021 4.190
Untitled_4::C24 0.669 1.403 0.052 2.124
Untitled_4::H14 0.169 0.002 0.000 0.171
Untitled_4::C25 0.675 1.480 0.033 2.188
Untitled_4::H15 0.171 0.003 0.000 0.174
Untitled_4::C26 0.700 1.482 0.033 2.215
Untitled_4::C27 0.702 1.466 0.031 2.200
Untitled_4::H16 0.165 0.002 0.000 0.168
Untitled_4::C28 0.695 1.494 0.033 2.222
Untitled_4::H17 0.165 0.002 0.000 0.167
Untitled_4::C29 0.697 1.448 0.036 2.182
Untitled_4::C30 0.657 1.448 0.038 2.143
Untitled_4::C31 0.695 1.456 0.037 2.188
Untitled_4::C32 0.688 1.523 0.032 2.244
Untitled_4::H19 0.162 0.002 0.000 0.164
Untitled_4::C34 0.695 1.490 0.033 2.218
Untitled_4::H20 0.167 0.002 0.000 0.169
Untitled_4::C35 0.693 1.520 0.033 2.246
Untitled_4::H21 0.165 0.002 0.000 0.167
Untitled_4::C36 0.692 1.444 0.058 2.194
Untitled_4::O4 1.246 2.944 0.024 4.213
Untitled_4::C37 0.687 1.458 0.057 2.202
Untitled_4::H22 0.162 0.002 0.000 0.165
Untitled_4::C38 0.692 1.501 0.032 2.224
Untitled_4::H23 0.164 0.002 0.000 0.167
Untitled_4::C39 0.696 1.503 0.033 2.232
Untitled_4::C40 0.698 1.516 0.034 2.248
Untitled_4::H24 0.163 0.002 0.000 0.165
Untitled_4::C41 0.701 1.521 0.034 2.256
Untitled_4::H25 0.167 0.002 0.000 0.170
Untitled_4::C44 0.676 1.516 0.026 2.218
Untitled_4::H28 0.167 0.002 0.000 0.170
Untitled_4::H29 0.166 0.002 0.000 0.169
Untitled_4::H30 0.165 0.002 0.000 0.167
Untitled_4::C45 0.679 1.503 0.026 2.208
Untitled_4::H31 0.168 0.002 0.000 0.170
Untitled_4::H32 0.165 0.002 0.000 0.167
Untitled_4::H33 0.167 0.002 0.000 0.169
Untitled_4::N3 0.963 2.229 0.031 3.222
Untitled_4::C43 0.685 1.495 0.048 2.228
Untitled_5::C1 0.708 1.543 0.041 2.291
Untitled_5::H1 0.164 0.002 0.000 0.167
Untitled_5::C2 0.700 1.526 0.039 2.264
Untitled_5::C3 0.698 1.499 0.034 2.231
Untitled_5::C4 0.700 1.507 0.034 2.242
Untitled_5::H2 0.163 0.002 0.000 0.166
Untitled_5::C5 0.699 1.495 0.033 2.228
Untitled_5::H3 0.164 0.002 0.000 0.167
Untitled_5::C6 0.699 1.512 0.037 2.247
Untitled_5::C7 0.696 1.438 0.091 2.224
Untitled_5::C8 0.706 1.482 0.099 2.287
Untitled_5::O1 1.275 2.885 0.024 4.183
Untitled_5::O2 1.284 2.906 0.026 4.216
Untitled_5::C9 0.675 1.353 0.078 2.107
Untitled_5::F1 1.483 3.714 0.008 5.206
Untitled_5::F2 1.481 3.743 0.011 5.235
Untitled_5::C10 0.694 1.525 0.038 2.257
Untitled_5::C11 0.698 1.516 0.035 2.249
Untitled_5::H5 0.167 0.002 0.000 0.169
Untitled_5::C12 0.699 1.533 0.041 2.273
Untitled_5::C13 0.694 1.506 0.033 2.233
Untitled_5::H6 0.167 0.002 0.000 0.169
Untitled_5::C14 0.699 1.510 0.034 2.243
Untitled_5::H7 0.165 0.002 0.000 0.168
Untitled_5::C15 0.700 1.537 0.041 2.279
Untitled_5::C16 0.684 1.506 0.041 2.231
Untitled_5::C17 0.692 1.521 0.043 2.256
Untitled_5::N2 0.970 2.252 0.043 3.265
Untitled_5::H8 0.163 0.002 0.000 0.165
Untitled_5::H9 0.167 0.003 0.000 0.170
Untitled_5::C18 0.691 1.522 0.050 2.264
Untitled_5::H10 0.165 0.002 0.000 0.168
Untitled_5::C19 0.693 1.508 0.033 2.234
Untitled_5::H11 0.164 0.002 0.000 0.167
Untitled_5::C20 0.697 1.519 0.033 2.249
Untitled_5::C21 0.706 1.540 0.037 2.282
Untitled_5::H12 0.169 0.002 0.000 0.172
Untitled_5::C22 0.702 1.547 0.035 2.285
Untitled_5::H13 0.169 0.003 0.000 0.171
Untitled_5::C23 0.693 1.481 0.060 2.233
Untitled_5::O3 1.252 2.938 0.024 4.214
Untitled_5::C24 0.694 1.498 0.060 2.253
Untitled_5::H14 0.162 0.002 0.000 0.165
Untitled_5::C25 0.701 1.501 0.033 2.235
Untitled_5::H15 0.166 0.002 0.000 0.169
Untitled_5::C26 0.699 1.492 0.034 2.225
Untitled_5::C27 0.710 1.526 0.035 2.271
Untitled_5::H16 0.165 0.002 0.000 0.168
Untitled_5::C28 0.678 1.508 0.036 2.222
Untitled_5::H17 0.161 0.002 0.000 0.164
Untitled_5::C29 0.692 1.468 0.037 2.197
Untitled_5::C30 0.692 1.473 0.038 2.202
Untitled_5::C31 0.697 1.445 0.035 2.177
Untitled_5::C32 0.677 1.489 0.036 2.202
Untitled_5::H19 0.161 0.003 0.000 0.164
Untitled_5::C34 0.674 1.454 0.054 2.182
Untitled_5::H20 0.168 0.002 0.000 0.171
Untitled_5::C35 0.681 1.501 0.035 2.217
Untitled_5::H21 0.170 0.003 0.000 0.173
Untitled_5::C36 0.664 1.418 0.035 2.117
Untitled_5::O4 1.253 2.902 0.024 4.179
Untitled_5::C37 0.690 1.467 0.054 2.210
Untitled_5::H22 0.167 0.003 0.000 0.170
Untitled_5::C38 0.699 1.520 0.034 2.252
Untitled_5::H23 0.166 0.002 0.000 0.168
Untitled_5::C39 0.701 1.506 0.033 2.240
Untitled_5::C40 0.695 1.509 0.033 2.237
Untitled_5::H24 0.164 0.002 0.000 0.166
Untitled_5::C41 0.695 1.496 0.032 2.223
Untitled_5::H25 0.161 0.002 0.000 0.164
Untitled_5::C44 0.677 1.530 0.027 2.233
Untitled_5::H28 0.165 0.002 0.000 0.168
Untitled_5::H29 0.165 0.002 0.000 0.167
Untitled_5::H30 0.167 0.002 0.000 0.169
Untitled_5::C45 0.677 1.529 0.027 2.233
Untitled_5::H31 0.165 0.002 0.000 0.167
Untitled_5::H32 0.169 0.002 0.000 0.172
Untitled_5::H33 0.167 0.002 0.000 0.170
Untitled_5::N3 0.965 2.244 0.032 3.241
Untitled_5::C43 0.683 1.479 0.047 2.209
Untitled_6::C1 0.680 1.510 0.034 2.225
Untitled_6::H1 0.163 0.003 0.000 0.166
Untitled_6::C2 0.672 1.488 0.040 2.201
Untitled_6::C3 0.662 1.440 0.032 2.134
Untitled_6::C4 0.672 1.487 0.036 2.194
Untitled_6::H2 0.169 0.002 0.000 0.172
Untitled_6::C5 0.678 1.389 0.051 2.118
Untitled_6::H3 0.170 0.002 0.000 0.173
Untitled_6::C6 0.660 1.419 0.033 2.112
Untitled_6::C7 0.688 1.442 0.084 2.213
Untitled_6::C8 0.691 1.451 0.090 2.233
Untitled_6::O1 1.279 2.849 0.019 4.147
Untitled_6::O2 1.272 2.896 0.022 4.190
Untitled_6::C9 0.671 1.287 0.071 2.029
Untitled_6::F1 1.483 3.731 0.010 5.224
Untitled_6::F2 1.482 3.715 0.009 5.206
Untitled_6::C10 0.687 1.488 0.036 2.211
Untitled_6::C11 0.691 1.453 0.031 2.175
Untitled_6::H5 0.163 0.002 0.000 0.165
Untitled_6::C12 0.683 1.478 0.035 2.196
Untitled_6::C13 0.674 1.507 0.038 2.220
Untitled_6::H6 0.162 0.002 0.000 0.165
Untitled_6::C14 0.682 1.556 0.042 2.280
Untitled_6::H7 0.168 0.003 0.000 0.171
Untitled_6::C15 0.703 1.545 0.043 2.291
Untitled_6::C16 0.679 1.450 0.038 2.167
Untitled_6::C17 0.698 1.526 0.044 2.268
Untitled_6::N2 0.961 2.221 0.037 3.218
Untitled_6::H8 0.162 0.002 0.000 0.164
Untitled_6::H9 0.167 0.003 0.000 0.170
Untitled_6::C18 0.685 1.484 0.047 2.216
Untitled_6::H10 0.166 0.003 0.000 0.168
Untitled_6::C19 0.695 1.511 0.033 2.239
Untitled_6::H11 0.165 0.002 0.000 0.167
Untitled_6::C20 0.698 1.514 0.033 2.245
Untitled_6::C21 0.696 1.512 0.033 2.241
Untitled_6::H12 0.170 0.002 0.000 0.172
Untitled_6::C22 0.699 1.516 0.034 2.250
Untitled_6::H13 0.164 0.002 0.000 0.166
Untitled_6::C23 0.690 1.469 0.056 2.215
Untitled_6::O3 1.249 2.929 0.023 4.202
Untitled_6::C24 0.690 1.461 0.057 2.207
Untitled_6::H14 0.165 0.002 0.000 0.168
Untitled_6::C25 0.701 1.492 0.032 2.225
Untitled_6::H15 0.163 0.002 0.000 0.165
Untitled_6::C26 0.673 1.523 0.038 2.234
Untitled_6::C27 0.676 1.463 0.034 2.173
Untitled_6::H16 0.167 0.002 0.000 0.169
Untitled_6::C28 0.679 1.450 0.034 2.163
Untitled_6::H17 0.165 0.002 0.000 0.167
Untitled_6::C29 0.689 1.400 0.053 2.142
Untitled_6::C30 0.673 1.490 0.036 2.198
Untitled_6::C31 0.671 1.485 0.042 2.197
Untitled_6::C32 0.682 1.464 0.036 2.183
Untitled_6::H19 0.164 0.002 0.000 0.167
Untitled_6::C34 0.702 1.452 0.032 2.187
Untitled_6::H20 0.163 0.002 0.000 0.166
Untitled_6::C35 0.701 1.502 0.033 2.236
Untitled_6::H21 0.163 0.002 0.000 0.165
Untitled_6::C36 0.746 1.292 0.046 2.085
Untitled_6::O4 1.261 2.905 0.026 4.192
Untitled_6::C37 0.697 1.479 0.055 2.230
Untitled_6::H22 0.165 0.003 0.000 0.167
Untitled_6::C38 0.700 1.530 0.035 2.265
Untitled_6::H23 0.166 0.002 0.000 0.168
Untitled_6::C39 0.703 1.518 0.034 2.255
Untitled_6::C40 0.698 1.510 0.033 2.241
Untitled_6::H24 0.162 0.002 0.000 0.165
Untitled_6::C41 0.696 1.502 0.033 2.230
Untitled_6::H25 0.164 0.002 0.000 0.167
Untitled_6::C44 0.676 1.529 0.026 2.231
Untitled_6::H28 0.165 0.002 0.000 0.168
Untitled_6::H29 0.166 0.002 0.000 0.169
Untitled_6::H30 0.168 0.002 0.000 0.171
Untitled_6::C45 0.679 1.520 0.027 2.227
Untitled_6::H31 0.167 0.002 0.000 0.169
Untitled_6::H32 0.165 0.002 0.000 0.168
Untitled_6::H33 0.166 0.002 0.000 0.168
Untitled_6::N3 0.978 2.259 0.029 3.266
Untitled_6::C43 0.686 1.491 0.048 2.225
H_head 0.165 0.002 0.000 0.167
H_tail 0.158 0.004 0.000 0.162
Analysis of the electronic structure:
The system is a semiconductor with a direct gap of 0.002 eV.
The valence band (#748) maximum is located near (0.00 0.00 0.00), at -0.013 eV with respect to the Fermi level.
The conduction band (#749) minimum is located near (0.00 0.00 0.00), at -0.010 eV with respect to the Fermi level.
The center of the gap is located at -0.011481 eV with respect to the Fermi level.
The Fermi energy is used as the zero of the energy scale.
DENSITY OF STATES AND OPTICAL SPECTRA
=====================================
The requested k-spacing is 0.25 per Angstrom, which leads to a 2x2x2 mesh for the density of states and optical spectra.
This corresponds to actual k-spacings of 0.183 x 0.183 x 0.183 per Angstrom.
The k-mesh is forced to be centered on the gamma point.
Using Gaussian smearing with a width of 0.05 eV.
Projection onto spherical harmonics within spheres of covalent radii is used to derive site- and l-projected density of states and partial charges.
The number of energy grid points for sampling the density of states is set to 3000
The complex shift used to smoothen the real part of the dielectric function is set to 0.1
Restarting from 1026:Stage_1/CHGCAR
There are 8 symmetry-unique k-points
Density: 1.330 Mg/m^3
Atomic partial charges (electron charges):
Atom s p d total
----- -------- -------- -------- --------
Untitled_1::C1 0.725 1.522 0.048 2.295
Untitled_1::H1 0.168 0.003 0.000 0.171
Untitled_1::C2 0.689 1.518 0.038 2.245
Untitled_1::C3 0.666 1.416 0.030 2.112
Untitled_1::C4 0.680 1.501 0.038 2.219
Untitled_1::H2 0.167 0.002 0.000 0.169
Untitled_1::C5 0.679 1.417 0.029 2.125
Untitled_1::H3 0.143 0.003 0.000 0.146
Untitled_1::C6 0.675 1.461 0.039 2.175
Untitled_1::C7 0.693 1.402 0.085 2.180
Untitled_1::C8 0.696 1.412 0.089 2.197
Untitled_1::O1 1.275 2.893 0.023 4.191
Untitled_1::O2 1.277 2.895 0.024 4.196
Untitled_1::C9 0.672 1.391 0.062 2.124
Untitled_1::F1 1.473 3.607 0.001 5.080
Untitled_1::F2 1.480 3.729 0.011 5.220
Untitled_1::C10 0.684 1.495 0.033 2.212
Untitled_1::C11 0.671 1.397 0.048 2.117
Untitled_1::H5 0.170 0.002 0.000 0.172
Untitled_1::C12 0.688 1.515 0.037 2.240
Untitled_1::C13 0.702 1.504 0.036 2.243
Untitled_1::H6 0.167 0.002 0.000 0.169
Untitled_1::C14 0.693 1.523 0.033 2.249
Untitled_1::H7 0.168 0.003 0.000 0.171
Untitled_1::C15 0.697 1.527 0.042 2.267
Untitled_1::C16 0.688 1.473 0.040 2.201
Untitled_1::C17 0.686 1.504 0.040 2.230
Untitled_1::N2 0.961 2.214 0.037 3.212
Untitled_1::H8 0.164 0.002 0.000 0.167
Untitled_1::H9 0.164 0.002 0.000 0.166
Untitled_1::C18 0.682 1.476 0.045 2.203
Untitled_1::H10 0.164 0.002 0.000 0.167
Untitled_1::C19 0.693 1.498 0.032 2.223
Untitled_1::H11 0.165 0.002 0.000 0.167
Untitled_1::C20 0.698 1.499 0.032 2.229
Untitled_1::C21 0.697 1.502 0.033 2.233
Untitled_1::H12 0.167 0.002 0.000 0.169
Untitled_1::C22 0.697 1.499 0.032 2.228
Untitled_1::H13 0.165 0.002 0.000 0.168
Untitled_1::C23 0.679 1.435 0.055 2.169
Untitled_1::O3 1.223 2.946 0.018 4.187
Untitled_1::C24 0.680 1.421 0.055 2.156
Untitled_1::H14 0.167 0.002 0.000 0.169
Untitled_1::C25 0.697 1.493 0.032 2.222
Untitled_1::H15 0.162 0.002 0.000 0.165
Untitled_1::C26 0.697 1.478 0.032 2.206
Untitled_1::C27 0.699 1.512 0.033 2.243
Untitled_1::H16 0.170 0.003 0.000 0.173
Untitled_1::C28 0.697 1.485 0.033 2.214
Untitled_1::H17 0.167 0.002 0.000 0.169
Untitled_1::C29 0.687 1.494 0.038 2.219
Untitled_1::C30 0.690 1.404 0.033 2.128
Untitled_1::C31 0.707 1.514 0.041 2.262
Untitled_1::C32 0.704 1.516 0.035 2.255
Untitled_1::H19 0.165 0.002 0.000 0.168
Untitled_1::C34 0.675 1.432 0.038 2.144
Untitled_1::H20 0.168 0.002 0.000 0.170
Untitled_1::C35 0.683 1.492 0.039 2.214
Untitled_1::H21 0.165 0.002 0.000 0.167
Untitled_1::C36 0.660 1.391 0.051 2.102
Untitled_1::O4 1.251 2.871 0.019 4.141
Untitled_1::C37 0.683 1.436 0.050 2.169
Untitled_1::H22 0.164 0.002 0.000 0.167
Untitled_1::C38 0.695 1.499 0.032 2.227
Untitled_1::H23 0.169 0.002 0.000 0.171
Untitled_1::C39 0.694 1.489 0.033 2.217
Untitled_1::C40 0.702 1.496 0.033 2.231
Untitled_1::H24 0.167 0.002 0.000 0.169
Untitled_1::C41 0.695 1.489 0.033 2.216
Untitled_1::H25 0.164 0.002 0.000 0.166
Untitled_1::C44 0.673 1.508 0.026 2.206
Untitled_1::H28 0.164 0.002 0.000 0.166
Untitled_1::H29 0.165 0.002 0.000 0.167
Untitled_1::H30 0.159 0.002 0.000 0.161
Untitled_1::C45 0.679 1.527 0.027 2.233
Untitled_1::H31 0.166 0.002 0.000 0.168
Untitled_1::H32 0.167 0.002 0.000 0.169
Untitled_1::H33 0.160 0.002 0.000 0.162
Untitled_1::N3 0.959 2.170 0.026 3.155
Untitled_1::C43 0.696 1.494 0.033 2.223
Untitled_2::C1 0.700 1.518 0.038 2.256
Untitled_2::H1 0.164 0.002 0.000 0.166
Untitled_2::C2 0.702 1.530 0.039 2.272
Untitled_2::C3 0.696 1.494 0.033 2.222
Untitled_2::C4 0.696 1.489 0.033 2.218
Untitled_2::H2 0.164 0.002 0.000 0.167
Untitled_2::C5 0.697 1.480 0.032 2.208
Untitled_2::H3 0.164 0.002 0.000 0.166
Untitled_2::C6 0.694 1.478 0.035 2.207
Untitled_2::C7 0.696 1.443 0.089 2.228
Untitled_2::C8 0.696 1.439 0.090 2.226
Untitled_2::O1 1.274 2.894 0.023 4.191
Untitled_2::O2 1.280 2.880 0.024 4.184
Untitled_2::C9 0.665 1.309 0.075 2.049
Untitled_2::F1 1.482 3.718 0.010 5.209
Untitled_2::F2 1.480 3.721 0.009 5.210
Untitled_2::C10 0.689 1.488 0.035 2.212
Untitled_2::C11 0.692 1.487 0.032 2.212
Untitled_2::H5 0.165 0.002 0.000 0.167
Untitled_2::C12 0.690 1.505 0.038 2.234
Untitled_2::C13 0.694 1.497 0.033 2.224
Untitled_2::H6 0.165 0.002 0.000 0.167
Untitled_2::C14 0.703 1.512 0.035 2.250
Untitled_2::H7 0.163 0.003 0.000 0.166
Untitled_2::C15 0.699 1.532 0.041 2.273
Untitled_2::C16 0.681 1.481 0.039 2.201
Untitled_2::C17 0.688 1.507 0.042 2.236
Untitled_2::N2 0.965 2.220 0.039 3.224
Untitled_2::H8 0.163 0.002 0.000 0.166
Untitled_2::H9 0.165 0.002 0.000 0.167
Untitled_2::C18 0.684 1.488 0.046 2.218
Untitled_2::H10 0.166 0.002 0.000 0.168
Untitled_2::C19 0.696 1.510 0.033 2.240
Untitled_2::H11 0.166 0.002 0.000 0.169
Untitled_2::C20 0.701 1.518 0.033 2.251
Untitled_2::C21 0.693 1.502 0.033 2.227
Untitled_2::H12 0.164 0.002 0.000 0.167
Untitled_2::C22 0.694 1.505 0.032 2.232
Untitled_2::H13 0.164 0.002 0.000 0.167
Untitled_2::C23 0.688 1.456 0.056 2.200
Untitled_2::O3 1.245 2.919 0.021 4.185
Untitled_2::C24 0.688 1.461 0.055 2.205
Untitled_2::H14 0.166 0.002 0.000 0.168
Untitled_2::C25 0.698 1.504 0.032 2.235
Untitled_2::H15 0.164 0.002 0.000 0.166
Untitled_2::C26 0.696 1.492 0.033 2.221
Untitled_2::C27 0.698 1.514 0.033 2.246
Untitled_2::H16 0.165 0.002 0.000 0.167
Untitled_2::C28 0.698 1.498 0.033 2.229
Untitled_2::H17 0.167 0.002 0.000 0.169
Untitled_2::C29 0.693 1.475 0.036 2.204
Untitled_2::C30 0.656 1.446 0.038 2.140
Untitled_2::C31 0.690 1.447 0.035 2.172
Untitled_2::C32 0.685 1.514 0.031 2.230
Untitled_2::H19 0.164 0.002 0.000 0.166
Untitled_2::C34 0.693 1.484 0.032 2.209
Untitled_2::H20 0.166 0.002 0.000 0.168
Untitled_2::C35 0.692 1.515 0.032 2.239
Untitled_2::H21 0.165 0.002 0.000 0.167
Untitled_2::C36 0.694 1.441 0.060 2.195
Untitled_2::O4 1.245 2.943 0.023 4.211
Untitled_2::C37 0.687 1.457 0.055 2.199
Untitled_2::H22 0.165 0.002 0.000 0.168
Untitled_2::C38 0.695 1.503 0.032 2.230
Untitled_2::H23 0.164 0.002 0.000 0.166
Untitled_2::C39 0.696 1.496 0.032 2.224
Untitled_2::C40 0.693 1.502 0.033 2.228
Untitled_2::H24 0.163 0.002 0.000 0.165
Untitled_2::C41 0.699 1.498 0.033 2.230
Untitled_2::H25 0.168 0.003 0.000 0.170
Untitled_2::C44 0.674 1.495 0.025 2.194
Untitled_2::H28 0.165 0.002 0.000 0.167
Untitled_2::H29 0.164 0.002 0.000 0.166
Untitled_2::H30 0.165 0.002 0.000 0.167
Untitled_2::C45 0.680 1.496 0.026 2.202
Untitled_2::H31 0.166 0.002 0.000 0.168
Untitled_2::H32 0.165 0.002 0.000 0.167
Untitled_2::H33 0.166 0.002 0.000 0.168
Untitled_2::N3 0.964 2.212 0.031 3.207
Untitled_2::C43 0.679 1.458 0.043 2.180
Untitled_3::C1 0.698 1.559 0.042 2.298
Untitled_3::H1 0.145 0.003 0.000 0.148
Untitled_3::C2 0.699 1.524 0.040 2.262
Untitled_3::C3 0.708 1.473 0.032 2.212
Untitled_3::C4 0.697 1.505 0.042 2.244
Untitled_3::H2 0.161 0.002 0.000 0.163
Untitled_3::C5 0.703 1.507 0.034 2.244
Untitled_3::H3 0.166 0.002 0.000 0.169
Untitled_3::C6 0.702 1.479 0.040 2.221
Untitled_3::C7 0.699 1.417 0.085 2.200
Untitled_3::C8 0.683 1.421 0.071 2.176
Untitled_3::O1 1.279 2.845 0.023 4.148
Untitled_3::O2 1.247 2.935 0.019 4.201
Untitled_3::C9 0.671 1.341 0.055 2.067
Untitled_3::F1 1.480 3.720 0.010 5.210
Untitled_3::F2 1.484 3.703 0.007 5.193
Untitled_3::C10 0.693 1.436 0.034 2.164
Untitled_3::C11 0.678 1.514 0.039 2.230
Untitled_3::H5 0.162 0.002 0.000 0.165
Untitled_3::C12 0.698 1.528 0.040 2.267
Untitled_3::C13 0.690 1.480 0.032 2.202
Untitled_3::H6 0.165 0.002 0.000 0.167
Untitled_3::C14 0.696 1.460 0.032 2.188
Untitled_3::H7 0.165 0.002 0.000 0.167
Untitled_3::C15 0.689 1.512 0.038 2.240
Untitled_3::C16 0.694 1.515 0.043 2.251
Untitled_3::C17 0.683 1.472 0.040 2.194
Untitled_3::N2 0.965 2.225 0.039 3.228
Untitled_3::H8 0.166 0.002 0.000 0.169
Untitled_3::H9 0.163 0.002 0.000 0.166
Untitled_3::C18 0.682 1.488 0.046 2.216
Untitled_3::H10 0.163 0.002 0.000 0.166
Untitled_3::C19 0.696 1.503 0.033 2.232
Untitled_3::H11 0.166 0.002 0.000 0.169
Untitled_3::C20 0.699 1.515 0.033 2.247
Untitled_3::C21 0.694 1.508 0.033 2.236
Untitled_3::H12 0.166 0.002 0.000 0.169
Untitled_3::C22 0.694 1.517 0.033 2.243
Untitled_3::H13 0.166 0.002 0.000 0.168
Untitled_3::C23 0.690 1.457 0.056 2.204
Untitled_3::O3 1.249 2.917 0.022 4.187
Untitled_3::C24 0.693 1.478 0.058 2.229
Untitled_3::H14 0.151 0.006 0.000 0.157
Untitled_3::C25 0.701 1.518 0.033 2.251
Untitled_3::H15 0.166 0.003 0.000 0.168
Untitled_3::C26 0.694 1.504 0.039 2.238
Untitled_3::C27 0.705 1.531 0.034 2.270
Untitled_3::H16 0.165 0.003 0.000 0.167
Untitled_3::C28 0.706 1.521 0.035 2.262
Untitled_3::H17 0.171 0.003 0.000 0.174
Untitled_3::C29 0.692 1.475 0.036 2.204
Untitled_3::C30 0.657 1.455 0.038 2.150
Untitled_3::C31 0.697 1.463 0.036 2.196
Untitled_3::C32 0.674 1.473 0.030 2.177
Untitled_3::H19 0.168 0.002 0.000 0.170
Untitled_3::C34 0.701 1.501 0.034 2.236
Untitled_3::H20 0.163 0.002 0.000 0.166
Untitled_3::C35 0.677 1.451 0.035 2.163
Untitled_3::H21 0.168 0.002 0.000 0.171
Untitled_3::C36 0.670 1.471 0.036 2.177
Untitled_3::O4 1.268 2.876 0.019 4.163
Untitled_3::C37 0.694 1.454 0.075 2.223
Untitled_3::H22 0.170 0.003 0.000 0.173
Untitled_3::C38 0.702 1.499 0.032 2.233
Untitled_3::H23 0.164 0.002 0.000 0.166
Untitled_3::C39 0.702 1.522 0.034 2.257
Untitled_3::C40 0.698 1.487 0.030 2.215
Untitled_3::H24 0.167 0.002 0.000 0.170
Untitled_3::C41 0.695 1.489 0.033 2.217
Untitled_3::H25 0.163 0.002 0.000 0.166
Untitled_3::C44 0.685 1.524 0.028 2.237
Untitled_3::H28 0.166 0.002 0.000 0.168
Untitled_3::H29 0.171 0.003 0.000 0.174
Untitled_3::H30 0.167 0.002 0.000 0.169
Untitled_3::C45 0.679 1.519 0.027 2.226
Untitled_3::H31 0.169 0.003 0.000 0.172
Untitled_3::H32 0.165 0.002 0.000 0.167
Untitled_3::H33 0.168 0.002 0.000 0.170
Untitled_3::N3 0.965 2.233 0.034 3.232
Untitled_3::C43 0.679 1.457 0.044 2.180
Untitled_4::C1 0.690 1.499 0.036 2.225
Untitled_4::H1 0.169 0.003 0.000 0.172
Untitled_4::C2 0.712 1.571 0.043 2.326
Untitled_4::C3 0.717 1.528 0.038 2.283
Untitled_4::C4 0.689 1.467 0.031 2.187
Untitled_4::H2 0.165 0.002 0.000 0.168
Untitled_4::C5 0.692 1.460 0.031 2.182
Untitled_4::H3 0.163 0.002 0.000 0.165
Untitled_4::C6 0.692 1.512 0.039 2.243
Untitled_4::C7 0.703 1.479 0.094 2.276
Untitled_4::C8 0.688 1.391 0.081 2.160
Untitled_4::O1 1.279 2.886 0.023 4.188
Untitled_4::O2 1.278 2.859 0.022 4.159
Untitled_4::C9 0.682 1.386 0.056 2.124
Untitled_4::F1 1.479 3.724 0.009 5.212
Untitled_4::F2 1.482 3.714 0.011 5.207
Untitled_4::C10 0.677 1.461 0.034 2.172
Untitled_4::C11 0.697 1.439 0.031 2.167
Untitled_4::H5 0.166 0.002 0.000 0.168
Untitled_4::C12 0.690 1.507 0.038 2.234
Untitled_4::C13 0.656 1.468 0.039 2.163
Untitled_4::H6 0.164 0.003 0.000 0.167
Untitled_4::C14 0.678 1.521 0.034 2.232
Untitled_4::H7 0.165 0.002 0.000 0.168
Untitled_4::C15 0.695 1.514 0.040 2.250
Untitled_4::C16 0.689 1.457 0.040 2.186
Untitled_4::C17 0.692 1.499 0.041 2.232
Untitled_4::N2 0.965 2.220 0.038 3.222
Untitled_4::H8 0.162 0.002 0.000 0.164
Untitled_4::H9 0.164 0.002 0.000 0.167
Untitled_4::C18 0.689 1.494 0.048 2.231
Untitled_4::H10 0.167 0.002 0.000 0.169
Untitled_4::C19 0.694 1.513 0.033 2.240
Untitled_4::H11 0.163 0.002 0.000 0.166
Untitled_4::C20 0.699 1.499 0.034 2.231
Untitled_4::C21 0.701 1.515 0.034 2.250
Untitled_4::H12 0.165 0.002 0.000 0.168
Untitled_4::C22 0.703 1.513 0.034 2.251
Untitled_4::H13 0.167 0.002 0.000 0.170
Untitled_4::C23 0.691 1.491 0.038 2.221
Untitled_4::O3 1.260 2.910 0.021 4.191
Untitled_4::C24 0.669 1.404 0.052 2.125
Untitled_4::H14 0.169 0.002 0.000 0.171
Untitled_4::C25 0.675 1.479 0.034 2.188
Untitled_4::H15 0.171 0.003 0.000 0.174
Untitled_4::C26 0.701 1.484 0.033 2.218
Untitled_4::C27 0.702 1.467 0.031 2.201
Untitled_4::H16 0.165 0.002 0.000 0.168
Untitled_4::C28 0.695 1.494 0.033 2.222
Untitled_4::H17 0.165 0.002 0.000 0.167
Untitled_4::C29 0.697 1.450 0.036 2.184
Untitled_4::C30 0.657 1.448 0.038 2.144
Untitled_4::C31 0.695 1.480 0.037 2.213
Untitled_4::C32 0.688 1.524 0.033 2.245
Untitled_4::H19 0.162 0.002 0.000 0.164
Untitled_4::C34 0.695 1.506 0.033 2.234
Untitled_4::H20 0.167 0.002 0.000 0.169
Untitled_4::C35 0.693 1.526 0.034 2.252
Untitled_4::H21 0.165 0.002 0.000 0.167
Untitled_4::C36 0.692 1.473 0.058 2.223
Untitled_4::O4 1.246 2.956 0.024 4.227
Untitled_4::C37 0.687 1.457 0.058 2.202
Untitled_4::H22 0.162 0.002 0.000 0.165
Untitled_4::C38 0.692 1.502 0.032 2.226
Untitled_4::H23 0.164 0.002 0.000 0.167
Untitled_4::C39 0.696 1.502 0.033 2.231
Untitled_4::C40 0.698 1.516 0.034 2.248
Untitled_4::H24 0.163 0.002 0.000 0.165
Untitled_4::C41 0.701 1.519 0.034 2.255
Untitled_4::H25 0.167 0.002 0.000 0.170
Untitled_4::C44 0.676 1.516 0.026 2.218
Untitled_4::H28 0.167 0.002 0.000 0.170
Untitled_4::H29 0.166 0.002 0.000 0.169
Untitled_4::H30 0.165 0.002 0.000 0.167
Untitled_4::C45 0.679 1.504 0.026 2.209
Untitled_4::H31 0.168 0.002 0.000 0.170
Untitled_4::H32 0.165 0.002 0.000 0.167
Untitled_4::H33 0.167 0.002 0.000 0.170
Untitled_4::N3 0.963 2.228 0.031 3.222
Untitled_4::C43 0.685 1.496 0.048 2.229
Untitled_5::C1 0.708 1.543 0.041 2.291
Untitled_5::H1 0.164 0.002 0.000 0.167
Untitled_5::C2 0.700 1.526 0.039 2.264
Untitled_5::C3 0.698 1.499 0.034 2.231
Untitled_5::C4 0.700 1.507 0.034 2.242
Untitled_5::H2 0.163 0.002 0.000 0.166
Untitled_5::C5 0.699 1.495 0.033 2.228
Untitled_5::H3 0.164 0.002 0.000 0.167
Untitled_5::C6 0.699 1.512 0.037 2.247
Untitled_5::C7 0.696 1.438 0.091 2.225
Untitled_5::C8 0.706 1.482 0.099 2.287
Untitled_5::O1 1.275 2.885 0.024 4.183
Untitled_5::O2 1.284 2.906 0.026 4.216
Untitled_5::C9 0.675 1.353 0.078 2.107
Untitled_5::F1 1.483 3.714 0.008 5.206
Untitled_5::F2 1.481 3.743 0.011 5.235
Untitled_5::C10 0.694 1.524 0.038 2.257
Untitled_5::C11 0.698 1.516 0.035 2.249
Untitled_5::H5 0.167 0.002 0.000 0.169
Untitled_5::C12 0.699 1.533 0.041 2.273
Untitled_5::C13 0.694 1.506 0.033 2.233
Untitled_5::H6 0.167 0.002 0.000 0.169
Untitled_5::C14 0.699 1.510 0.034 2.243
Untitled_5::H7 0.165 0.002 0.000 0.168
Untitled_5::C15 0.700 1.537 0.041 2.279
Untitled_5::C16 0.684 1.506 0.041 2.231
Untitled_5::C17 0.692 1.521 0.043 2.255
Untitled_5::N2 0.970 2.252 0.043 3.265
Untitled_5::H8 0.163 0.002 0.000 0.165
Untitled_5::H9 0.167 0.003 0.000 0.170
Untitled_5::C18 0.691 1.522 0.050 2.264
Untitled_5::H10 0.165 0.002 0.000 0.168
Untitled_5::C19 0.693 1.508 0.033 2.234
Untitled_5::H11 0.164 0.002 0.000 0.167
Untitled_5::C20 0.697 1.519 0.033 2.249
Untitled_5::C21 0.706 1.540 0.037 2.282
Untitled_5::H12 0.169 0.002 0.000 0.172
Untitled_5::C22 0.702 1.548 0.035 2.285
Untitled_5::H13 0.169 0.003 0.000 0.171
Untitled_5::C23 0.693 1.481 0.060 2.233
Untitled_5::O3 1.252 2.938 0.024 4.214
Untitled_5::C24 0.694 1.499 0.060 2.253
Untitled_5::H14 0.163 0.002 0.000 0.165
Untitled_5::C25 0.701 1.507 0.033 2.241
Untitled_5::H15 0.166 0.002 0.000 0.169
Untitled_5::C26 0.699 1.492 0.034 2.225
Untitled_5::C27 0.710 1.529 0.035 2.274
Untitled_5::H16 0.165 0.002 0.000 0.168
Untitled_5::C28 0.678 1.508 0.036 2.223
Untitled_5::H17 0.162 0.002 0.000 0.165
Untitled_5::C29 0.692 1.474 0.037 2.203
Untitled_5::C30 0.692 1.473 0.038 2.202
Untitled_5::C31 0.697 1.454 0.035 2.186
Untitled_5::C32 0.677 1.489 0.036 2.201
Untitled_5::H19 0.161 0.003 0.000 0.164
Untitled_5::C34 0.674 1.454 0.054 2.182
Untitled_5::H20 0.168 0.002 0.000 0.171
Untitled_5::C35 0.681 1.501 0.035 2.217
Untitled_5::H21 0.170 0.003 0.000 0.173
Untitled_5::C36 0.664 1.419 0.035 2.117
Untitled_5::O4 1.253 2.894 0.024 4.171
Untitled_5::C37 0.690 1.466 0.053 2.209
Untitled_5::H22 0.167 0.003 0.000 0.170
Untitled_5::C38 0.699 1.519 0.034 2.252
Untitled_5::H23 0.166 0.002 0.000 0.168
Untitled_5::C39 0.701 1.506 0.033 2.240
Untitled_5::C40 0.695 1.508 0.033 2.236
Untitled_5::H24 0.164 0.002 0.000 0.166
Untitled_5::C41 0.695 1.496 0.032 2.223
Untitled_5::H25 0.161 0.002 0.000 0.164
Untitled_5::C44 0.677 1.530 0.027 2.234
Untitled_5::H28 0.165 0.002 0.000 0.168
Untitled_5::H29 0.165 0.002 0.000 0.167
Untitled_5::H30 0.167 0.002 0.000 0.170
Untitled_5::C45 0.677 1.529 0.027 2.233
Untitled_5::H31 0.165 0.002 0.000 0.167
Untitled_5::H32 0.169 0.002 0.000 0.171
Untitled_5::H33 0.167 0.002 0.000 0.170
Untitled_5::N3 0.965 2.244 0.032 3.241
Untitled_5::C43 0.683 1.478 0.047 2.208
Untitled_6::C1 0.680 1.520 0.034 2.234
Untitled_6::H1 0.163 0.003 0.000 0.166
Untitled_6::C2 0.672 1.489 0.040 2.201
Untitled_6::C3 0.662 1.440 0.032 2.134
Untitled_6::C4 0.672 1.486 0.036 2.194
Untitled_6::H2 0.169 0.002 0.000 0.172
Untitled_6::C5 0.678 1.389 0.051 2.119
Untitled_6::H3 0.170 0.002 0.000 0.173
Untitled_6::C6 0.660 1.419 0.033 2.112
Untitled_6::C7 0.688 1.442 0.084 2.213
Untitled_6::C8 0.691 1.452 0.090 2.234
Untitled_6::O1 1.279 2.851 0.019 4.149
Untitled_6::O2 1.272 2.901 0.022 4.195
Untitled_6::C9 0.671 1.287 0.071 2.029
Untitled_6::F1 1.483 3.731 0.010 5.224
Untitled_6::F2 1.482 3.715 0.009 5.206
Untitled_6::C10 0.687 1.488 0.036 2.211
Untitled_6::C11 0.691 1.453 0.031 2.175
Untitled_6::H5 0.163 0.002 0.000 0.165
Untitled_6::C12 0.683 1.478 0.035 2.196
Untitled_6::C13 0.674 1.507 0.038 2.220
Untitled_6::H6 0.162 0.002 0.000 0.165
Untitled_6::C14 0.682 1.556 0.042 2.280
Untitled_6::H7 0.168 0.003 0.000 0.171
Untitled_6::C15 0.703 1.545 0.043 2.292
Untitled_6::C16 0.679 1.450 0.038 2.167
Untitled_6::C17 0.698 1.526 0.044 2.268
Untitled_6::N2 0.961 2.221 0.037 3.218
Untitled_6::H8 0.162 0.002 0.000 0.164
Untitled_6::H9 0.167 0.003 0.000 0.170
Untitled_6::C18 0.685 1.484 0.047 2.216
Untitled_6::H10 0.166 0.003 0.000 0.168
Untitled_6::C19 0.695 1.511 0.033 2.239
Untitled_6::H11 0.165 0.002 0.000 0.167
Untitled_6::C20 0.698 1.514 0.033 2.245
Untitled_6::C21 0.696 1.512 0.033 2.241
Untitled_6::H12 0.170 0.002 0.000 0.172
Untitled_6::C22 0.699 1.516 0.034 2.250
Untitled_6::H13 0.164 0.002 0.000 0.166
Untitled_6::C23 0.690 1.469 0.056 2.215
Untitled_6::O3 1.249 2.929 0.023 4.201
Untitled_6::C24 0.690 1.460 0.057 2.206
Untitled_6::H14 0.165 0.002 0.000 0.167
Untitled_6::C25 0.701 1.490 0.032 2.222
Untitled_6::H15 0.163 0.002 0.000 0.165
Untitled_6::C26 0.673 1.522 0.038 2.233
Untitled_6::C27 0.675 1.461 0.034 2.170
Untitled_6::H16 0.167 0.002 0.000 0.169
Untitled_6::C28 0.679 1.450 0.034 2.163
Untitled_6::H17 0.165 0.002 0.000 0.167
Untitled_6::C29 0.688 1.377 0.053 2.119
Untitled_6::C30 0.673 1.488 0.036 2.196
Untitled_6::C31 0.671 1.485 0.042 2.198
Untitled_6::C32 0.682 1.466 0.036 2.185
Untitled_6::H19 0.164 0.002 0.000 0.167
Untitled_6::C34 0.703 1.452 0.032 2.187
Untitled_6::H20 0.163 0.002 0.000 0.166
Untitled_6::C35 0.701 1.503 0.033 2.237
Untitled_6::H21 0.163 0.002 0.000 0.165
Untitled_6::C36 0.746 1.293 0.046 2.085
Untitled_6::O4 1.261 2.906 0.026 4.193
Untitled_6::C37 0.696 1.479 0.055 2.230
Untitled_6::H22 0.165 0.003 0.000 0.167
Untitled_6::C38 0.700 1.530 0.035 2.265
Untitled_6::H23 0.166 0.002 0.000 0.168
Untitled_6::C39 0.703 1.518 0.034 2.255
Untitled_6::C40 0.698 1.510 0.033 2.241
Untitled_6::H24 0.162 0.002 0.000 0.165
Untitled_6::C41 0.696 1.502 0.033 2.230
Untitled_6::H25 0.164 0.002 0.000 0.167
Untitled_6::C44 0.676 1.530 0.026 2.232
Untitled_6::H28 0.165 0.002 0.000 0.168
Untitled_6::H29 0.166 0.002 0.000 0.169
Untitled_6::H30 0.168 0.002 0.000 0.171
Untitled_6::C45 0.679 1.520 0.027 2.227
Untitled_6::H31 0.167 0.002 0.000 0.169
Untitled_6::H32 0.165 0.002 0.000 0.168
Untitled_6::H33 0.166 0.002 0.000 0.168
Untitled_6::N3 0.978 2.259 0.029 3.266
Untitled_6::C43 0.686 1.491 0.048 2.225
H_head 0.165 0.002 0.000 0.167
H_tail 0.158 0.004 0.000 0.162
Analysis of the electronic structure:
The system is a metal. The Fermi energy is located in the band interval (#748 - #749)
spanning the energy interval (-0.006:-0.006)eV with respect to the Fermi level.
The Fermi energy is used as the zero of the energy scale.
The optical spectra are calculated on a grid of 3000 energy points up to 68.1709 eV.
Wavelength (nm) n_x k_x a_x R_x T_x A_x E_x
100 1.56239 0.86249 0.10836 0.14504 0.00000 0.85496 0.85496
105 1.64234 0.79097 0.09464 0.13647 0.00000 0.86353 0.86353
110 1.70562 0.70153 0.08011 0.12672 0.00000 0.87328 0.87328
115 1.72622 0.61084 0.06671 0.11537 0.00000 0.88463 0.88463
120 1.73375 0.53385 0.05588 0.10613 0.00000 0.89387 0.89387
125 1.72147 0.47244 0.04749 0.09748 0.00000 0.90252 0.90252
130 1.70038 0.42604 0.04116 0.08992 0.00000 0.91008 0.91008
135 1.67919 0.38867 0.03618 0.08355 0.00000 0.91645 0.91645
140 1.65787 0.35777 0.03209 0.07797 0.00000 0.92203 0.92203
145 1.62585 0.33346 0.02889 0.07178 0.00000 0.92822 0.92822
150 1.60319 0.33022 0.02764 0.06868 0.00000 0.93132 0.93132
155 1.58377 0.32052 0.02597 0.06543 0.00000 0.93457 0.93457
160 1.56301 0.31949 0.02508 0.06282 0.00000 0.93718 0.93718
165 1.54876 0.31707 0.02413 0.06089 0.00000 0.93911 0.93911
170 1.53513 0.31704 0.02342 0.05927 0.00000 0.94073 0.94073
175 1.51536 0.31353 0.02251 0.05663 0.00000 0.94337 0.94337
180 1.49201 0.32265 0.02252 0.05483 0.00000 0.94517 0.94517
185 1.47909 0.33937 0.02304 0.05505 0.00000 0.94495 0.94495
190 1.46941 0.33908 0.02242 0.05397 0.00000 0.94603 0.94603
195 1.43964 0.34871 0.02247 0.05185 0.00000 0.94815 0.94815
200 1.41127 0.37881 0.02380 0.05248 0.00000 0.94752 0.94752
205 1.40264 0.41928 0.02570 0.05681 0.00000 0.94319 0.94319
210 1.40500 0.44441 0.02659 0.06044 0.00000 0.93956 0.93956
215 1.38703 0.47148 0.02755 0.06285 0.00000 0.93715 0.93715
220 1.37607 0.53041 0.03026 0.07133 0.00000 0.92867 0.92867
225 1.39594 0.59382 0.03315 0.08360 0.00000 0.91640 0.91640
230 1.43959 0.63744 0.03481 0.09430 0.00000 0.90570 0.90570
235 1.47266 0.67137 0.03588 0.10269 0.00000 0.89731 0.89731
240 1.52375 0.71577 0.03743 0.11431 0.00000 0.88569 0.88569
245 1.60060 0.74109 0.03796 0.12444 0.00000 0.87556 0.87556
250 1.67977 0.71947 0.03614 0.12726 0.00000 0.87274 0.87274
255 1.71680 0.67420 0.03319 0.12358 0.00000 0.87642 0.87642
260 1.72841 0.65280 0.03153 0.12156 0.00000 0.87844 0.87844
265 1.75151 0.64803 0.03071 0.12323 0.00000 0.87677 0.87677
270 1.78581 0.62666 0.02916 0.12390 0.00000 0.87610 0.87610
275 1.79701 0.59273 0.02708 0.12068 0.00000 0.87932 0.87932
280 1.79669 0.57862 0.02595 0.11887 0.00000 0.88113 0.88113
285 1.81191 0.57202 0.02522 0.11980 0.00000 0.88020 0.88020
290 1.82855 0.54579 0.02364 0.11862 0.00000 0.88138 0.88138
295 1.81968 0.51599 0.02195 0.11417 0.00000 0.88583 0.88583
300 1.80094 0.50942 0.02132 0.11117 0.00000 0.88883 0.88883
305 1.78870 0.51884 0.02136 0.11077 0.00000 0.88923 0.88923
310 1.78884 0.53966 0.02184 0.11321 0.00000 0.88679 0.88679
315 1.80763 0.56093 0.02236 0.11795 0.00000 0.88205 0.88205
320 1.84401 0.56857 0.02231 0.12312 0.00000 0.87688 0.87688
325 1.88235 0.55412 0.02140 0.12601 0.00000 0.87399 0.87399
330 1.91027 0.52137 0.01982 0.12588 0.00000 0.87412 0.87412
335 1.91617 0.48460 0.01816 0.12292 0.00000 0.87708 0.87708
340 1.90437 0.45517 0.01681 0.11861 0.00000 0.88139 0.88139
345 1.88543 0.43993 0.01601 0.11474 0.00000 0.88526 0.88526
350 1.86753 0.43629 0.01565 0.11208 0.00000 0.88792 0.88792
355 1.85254 0.44140 0.01559 0.11062 0.00000 0.88938 0.88938
360 1.84486 0.45296 0.01579 0.11074 0.00000 0.88926 0.88926
365 1.84556 0.46725 0.01608 0.11224 0.00000 0.88776 0.88776
370 1.85271 0.47963 0.01628 0.11438 0.00000 0.88562 0.88562
375 1.86353 0.49042 0.01642 0.11684 0.00000 0.88316 0.88316
380 1.87986 0.50044 0.01653 0.11992 0.00000 0.88008 0.88008
385 1.89912 0.50477 0.01647 0.12278 0.00000 0.87722 0.87722
390 1.92430 0.50002 0.01609 0.12547 0.00000 0.87453 0.87453
395 1.94079 0.48998 0.01558 0.12659 0.00000 0.87341 0.87341
400 1.95353 0.47992 0.01507 0.12727 0.00000 0.87273 0.87273
405 1.96683 0.46964 0.01457 0.12805 0.00000 0.87195 0.87195
410 1.97981 0.45482 0.01394 0.12843 0.00000 0.87157 0.87157
415 1.98699 0.43606 0.01319 0.12777 0.00000 0.87223 0.87223
420 1.98708 0.41934 0.01253 0.12641 0.00000 0.87358 0.87358
425 1.98477 0.41010 0.01213 0.12537 0.00000 0.87463 0.87463
430 1.98302 0.40351 0.01178 0.12461 0.00001 0.87538 0.87538
435 1.98472 0.40037 0.01156 0.12460 0.00001 0.87539 0.87539
440 1.99145 0.39491 0.01125 0.12509 0.00001 0.87490 0.87490
445 1.99835 0.38648 0.01089 0.12540 0.00002 0.87459 0.87459
450 2.00302 0.37426 0.01043 0.12515 0.00003 0.87483 0.87483
455 2.00338 0.36073 0.00995 0.12425 0.00004 0.87571 0.87572
460 1.99968 0.34887 0.00951 0.12293 0.00006 0.87701 0.87702
465 1.99390 0.34036 0.00917 0.12156 0.00009 0.87835 0.87836
470 1.98940 0.33618 0.00898 0.12066 0.00011 0.87923 0.87924
475 1.98410 0.33304 0.00880 0.11972 0.00013 0.88015 0.88016
480 1.98025 0.33227 0.00868 0.11913 0.00015 0.88072 0.88073
485 1.97879 0.33307 0.00862 0.11898 0.00016 0.88086 0.88088
490 1.97996 0.33533 0.00858 0.11929 0.00017 0.88054 0.88056
495 1.98376 0.33676 0.00853 0.11992 0.00017 0.87991 0.87993
500 1.99002 0.33658 0.00845 0.12077 0.00019 0.87904 0.87906
505 1.99782 0.33361 0.00830 0.12167 0.00022 0.87812 0.87814
510 2.00820 0.32448 0.00797 0.12253 0.00030 0.87716 0.87720
515 2.01407 0.31433 0.00765 0.12274 0.00042 0.87685 0.87690
520 2.01739 0.30249 0.00729 0.12251 0.00060 0.87690 0.87697
525 2.01799 0.29007 0.00693 0.12189 0.00086 0.87725 0.87736
530 2.01613 0.27784 0.00657 0.12096 0.00123 0.87781 0.87796
535 2.01221 0.26633 0.00624 0.11980 0.00172 0.87848 0.87868
540 2.00863 0.25921 0.00603 0.11893 0.00212 0.87895 0.87921
545 2.00197 0.24940 0.00575 0.11749 0.00282 0.87968 0.88002
550 1.99392 0.24091 0.00549 0.11594 0.00363 0.88043 0.88085
555 1.98475 0.23396 0.00528 0.11429 0.00450 0.88121 0.88172
560 1.97812 0.23023 0.00516 0.11317 0.00508 0.88175 0.88232
565 1.96768 0.22622 0.00502 0.11149 0.00586 0.88265 0.88330
570 1.96048 0.22462 0.00495 0.11038 0.00630 0.88332 0.88401
575 1.94958 0.22386 0.00488 0.10878 0.00675 0.88447 0.88520
580 1.94242 0.22451 0.00486 0.10778 0.00690 0.88532 0.88606
585 1.93201 0.22733 0.00487 0.10642 0.00685 0.88673 0.88746
590 1.92551 0.23046 0.00490 0.10563 0.00664 0.88772 0.88842
595 1.91961 0.23457 0.00495 0.10499 0.00632 0.88870 0.88936
600 1.91234 0.24249 0.00507 0.10435 0.00565 0.89000 0.89059
605 1.90889 0.24873 0.00516 0.10418 0.00516 0.89067 0.89120
610 1.90676 0.25549 0.00526 0.10423 0.00466 0.89111 0.89159
615 1.90606 0.26239 0.00536 0.10451 0.00421 0.89128 0.89172
620 1.90766 0.27237 0.00550 0.10530 0.00365 0.89105 0.89143
625 1.91031 0.27836 0.00558 0.10601 0.00337 0.89061 0.89097
630 1.91408 0.28360 0.00564 0.10685 0.00317 0.88998 0.89031
635 1.91876 0.28784 0.00568 0.10776 0.00304 0.88920 0.88952
640 1.92413 0.29096 0.00570 0.10870 0.00299 0.88831 0.88863
645 1.93003 0.29287 0.00569 0.10965 0.00301 0.88735 0.88767
650 1.93610 0.29343 0.00566 0.11053 0.00311 0.88636 0.88670
655 1.94204 0.29263 0.00560 0.11132 0.00330 0.88538 0.88575
660 1.94759 0.29052 0.00551 0.11198 0.00359 0.88443 0.88483
665 1.95006 0.28904 0.00546 0.11224 0.00377 0.88399 0.88441
670 1.95438 0.28532 0.00535 0.11263 0.00423 0.88314 0.88361
675 1.95758 0.28088 0.00522 0.11283 0.00480 0.88237 0.88291
680 1.95956 0.27603 0.00509 0.11284 0.00548 0.88168 0.88230
685 1.96032 0.27101 0.00495 0.11267 0.00626 0.88106 0.88177
690 1.96024 0.26859 0.00489 0.11253 0.00668 0.88079 0.88154
695 1.95917 0.26396 0.00476 0.11213 0.00758 0.88029 0.88114
700 1.95704 0.25998 0.00465 0.11162 0.00848 0.87991 0.88084
705 1.95563 0.25830 0.00460 0.11133 0.00892 0.87976 0.88074
710 1.95226 0.25570 0.00452 0.11071 0.00972 0.87957 0.88064
715 1.94842 0.25428 0.00445 0.11009 0.01037 0.87954 0.88067
720 1.94640 0.25404 0.00443 0.10979 0.01062 0.87959 0.88074
725 1.94245 0.25455 0.00440 0.10925 0.01095 0.87979 0.88098
730 1.94056 0.25529 0.00439 0.10902 0.01103 0.87994 0.88113
735 1.93728 0.25763 0.00439 0.10868 0.01103 0.88029 0.88148
740 1.93595 0.25923 0.00440 0.10858 0.01095 0.88047 0.88165
745 1.93411 0.26304 0.00442 0.10852 0.01069 0.88079 0.88194
750 1.93364 0.26522 0.00444 0.10857 0.01052 0.88091 0.88204
755 1.93372 0.26977 0.00447 0.10883 0.01015 0.88101 0.88211
760 1.93430 0.27209 0.00449 0.10904 0.00997 0.88098 0.88206
765 1.93648 0.27651 0.00452 0.10960 0.00967 0.88073 0.88178
770 1.93808 0.27857 0.00454 0.10994 0.00955 0.88051 0.88155
775 1.93996 0.28041 0.00454 0.11031 0.00946 0.88023 0.88126
780 1.94450 0.28321 0.00455 0.11112 0.00943 0.87945 0.88049
Wavelength (nm) n_y k_y a_y R_y T_y A_y E_y
100 1.54840 0.86721 0.10896 0.14529 0.00000 0.85471 0.85471
105 1.63994 0.81423 0.09742 0.14052 0.00000 0.85948 0.85948
110 1.71992 0.72308 0.08257 0.13144 0.00000 0.86856 0.86856
115 1.73436 0.61709 0.06739 0.11710 0.00000 0.88290 0.88290
120 1.73742 0.55216 0.05780 0.10883 0.00000 0.89117 0.89117
125 1.73757 0.48371 0.04863 0.10067 0.00000 0.89933 0.89933
130 1.70906 0.42315 0.04088 0.09069 0.00000 0.90931 0.90931
135 1.68126 0.38632 0.03596 0.08358 0.00000 0.91642 0.91642
140 1.65378 0.35906 0.03221 0.07758 0.00000 0.92242 0.92242
145 1.62697 0.34017 0.02947 0.07251 0.00000 0.92749 0.92749
150 1.59503 0.31988 0.02678 0.06676 0.00000 0.93324 0.93324
155 1.55828 0.31879 0.02583 0.06218 0.00000 0.93782 0.93782
160 1.53619 0.34282 0.02691 0.06184 0.00000 0.93816 0.93816
165 1.53631 0.33197 0.02526 0.06080 0.00000 0.93920 0.93920
170 1.50191 0.32942 0.02434 0.05660 0.00000 0.94340 0.94340
175 1.47852 0.35190 0.02527 0.05630 0.00000 0.94370 0.94370
180 1.46539 0.36806 0.02569 0.05666 0.00000 0.94334 0.94334
185 1.45723 0.39458 0.02679 0.05889 0.00000 0.94111 0.94111
190 1.45234 0.40986 0.02710 0.06027 0.00000 0.93973 0.93973
195 1.45330 0.42352 0.02729 0.06209 0.00000 0.93791 0.93791
200 1.43828 0.43302 0.02720 0.06190 0.00000 0.93810 0.93810
205 1.42205 0.45600 0.02795 0.06356 0.00000 0.93644 0.93644
210 1.40267 0.48983 0.02930 0.06687 0.00000 0.93313 0.93313
215 1.40287 0.53920 0.03151 0.07470 0.00000 0.92530 0.92530
220 1.41011 0.57666 0.03290 0.08154 0.00000 0.91846 0.91846
225 1.41108 0.62892 0.03511 0.09092 0.00000 0.90908 0.90908
230 1.44472 0.69543 0.03797 0.10547 0.00000 0.89453 0.89453
235 1.50584 0.74025 0.03957 0.11774 0.00000 0.88226 0.88226
240 1.56446 0.75844 0.03967 0.12498 0.00000 0.87502 0.87502
245 1.62234 0.77259 0.03957 0.13169 0.00000 0.86831 0.86831
250 1.67983 0.77520 0.03893 0.13660 0.00000 0.86340 0.86340
255 1.74258 0.75924 0.03737 0.13927 0.00000 0.86073 0.86073
260 1.78432 0.72490 0.03502 0.13779 0.00000 0.86221 0.86221
265 1.80394 0.69567 0.03296 0.13543 0.00000 0.86457 0.86457
270 1.82322 0.68053 0.03167 0.13527 0.00000 0.86473 0.86473
275 1.84901 0.65668 0.03001 0.13477 0.00000 0.86523 0.86523
280 1.85449 0.62199 0.02790 0.13088 0.00000 0.86912 0.86912
285 1.84180 0.61098 0.02693 0.12805 0.00000 0.87195 0.87195
290 1.84284 0.62664 0.02714 0.13016 0.00000 0.86984 0.86984
295 1.87695 0.63623 0.02707 0.13521 0.00000 0.86479 0.86479
300 1.91040 0.61755 0.02585 0.13672 0.00000 0.86328 0.86328
305 1.92255 0.58760 0.02419 0.13463 0.00000 0.86537 0.86537
310 1.91813 0.57273 0.02318 0.13241 0.00000 0.86759 0.86759
315 1.92010 0.57565 0.02294 0.13298 0.00000 0.86702 0.86702
320 1.93781 0.58232 0.02285 0.13585 0.00000 0.86415 0.86415
325 1.97079 0.57683 0.02228 0.13924 0.00000 0.86076 0.86076
330 2.00070 0.54883 0.02086 0.13999 0.00000 0.86001 0.86001
335 2.01112 0.51686 0.01937 0.13815 0.00000 0.86185 0.86185
340 2.00952 0.48954 0.01808 0.13540 0.00000 0.86460 0.86460
345 2.00266 0.47080 0.01714 0.13282 0.00000 0.86718 0.86718
350 1.99658 0.45976 0.01649 0.13106 0.00000 0.86894 0.86894
355 1.99466 0.45316 0.01601 0.13024 0.00000 0.86976 0.86976
360 1.99723 0.44777 0.01561 0.13011 0.00000 0.86988 0.86988
365 2.00245 0.43997 0.01514 0.13015 0.00000 0.86985 0.86985
370 2.00862 0.42822 0.01454 0.13001 0.00000 0.86999 0.86999
375 2.01239 0.41069 0.01375 0.12913 0.00000 0.87087 0.87087
380 2.00747 0.38962 0.01287 0.12687 0.00000 0.87313 0.87313
385 1.99513 0.37535 0.01225 0.12415 0.00000 0.87585 0.87585
390 1.97494 0.36789 0.01184 0.12084 0.00001 0.87915 0.87915
395 1.95809 0.37041 0.01178 0.11872 0.00001 0.88127 0.88127
400 1.94377 0.38052 0.01195 0.11753 0.00001 0.88247 0.88247
405 1.93504 0.39775 0.01234 0.11770 0.00000 0.88230 0.88230
410 1.93505 0.41989 0.01287 0.11951 0.00000 0.88048 0.88048
415 1.94557 0.44397 0.01343 0.12297 0.00000 0.87702 0.87702
420 1.96887 0.46663 0.01394 0.12804 0.00000 0.87196 0.87196
425 1.99817 0.47889 0.01416 0.13296 0.00000 0.86704 0.86704
430 2.04418 0.47795 0.01395 0.13888 0.00000 0.86112 0.86112
435 2.08019 0.46073 0.01330 0.14218 0.00000 0.85782 0.85782
440 2.11256 0.42309 0.01205 0.14359 0.00000 0.85641 0.85641
445 2.12441 0.38803 0.01094 0.14274 0.00002 0.85725 0.85725
450 2.12522 0.35521 0.00990 0.14073 0.00004 0.85922 0.85923
455 2.11895 0.32783 0.00904 0.13823 0.00010 0.86167 0.86168
460 2.10959 0.30631 0.00835 0.13571 0.00020 0.86408 0.86411
465 2.09947 0.28924 0.00780 0.13338 0.00036 0.86627 0.86631
470 2.09186 0.27834 0.00744 0.13174 0.00051 0.86774 0.86781
475 2.08165 0.26559 0.00702 0.12966 0.00078 0.86956 0.86966
480 2.07100 0.25450 0.00665 0.12761 0.00113 0.87125 0.87140
485 2.06252 0.24733 0.00640 0.12607 0.00145 0.87248 0.87266
490 2.05046 0.23978 0.00613 0.12400 0.00190 0.87410 0.87434
495 2.04118 0.23602 0.00598 0.12250 0.00222 0.87529 0.87556
500 2.03232 0.23414 0.00588 0.12114 0.00246 0.87640 0.87670
505 2.02451 0.23393 0.00582 0.12001 0.00261 0.87738 0.87770
510 2.01672 0.23526 0.00578 0.11895 0.00272 0.87834 0.87866
515 2.01303 0.23634 0.00575 0.11847 0.00280 0.87874 0.87907
520 2.01077 0.23652 0.00570 0.11815 0.00294 0.87891 0.87926
525 2.00910 0.23530 0.00562 0.11785 0.00320 0.87895 0.87932
530 2.00700 0.23268 0.00550 0.11743 0.00359 0.87897 0.87939
535 2.00365 0.22922 0.00537 0.11680 0.00411 0.87909 0.87957
540 2.00052 0.22687 0.00528 0.11624 0.00450 0.87926 0.87978
545 1.99438 0.22390 0.00516 0.11522 0.00509 0.87969 0.88027
550 1.98687 0.22236 0.00507 0.11408 0.00556 0.88037 0.88100
555 1.97844 0.22280 0.00503 0.11288 0.00580 0.88132 0.88197
560 1.97260 0.22447 0.00503 0.11212 0.00579 0.88210 0.88274
565 1.96417 0.22924 0.00509 0.11112 0.00549 0.88339 0.88400
570 1.95916 0.23400 0.00516 0.11062 0.00512 0.88426 0.88482
575 1.95341 0.24342 0.00531 0.11025 0.00440 0.88534 0.88583
580 1.95130 0.25094 0.00543 0.11033 0.00388 0.88579 0.88621
585 1.95138 0.26325 0.00564 0.11098 0.00316 0.88586 0.88621
590 1.95386 0.27147 0.00577 0.11178 0.00276 0.88546 0.88577
595 1.95820 0.27905 0.00589 0.11281 0.00245 0.88474 0.88501
600 1.96766 0.28825 0.00602 0.11467 0.00215 0.88318 0.88342
605 1.97528 0.29249 0.00606 0.11599 0.00205 0.88195 0.88219
610 1.98348 0.29508 0.00607 0.11730 0.00203 0.88067 0.88091
615 1.99171 0.29608 0.00605 0.11852 0.00208 0.87940 0.87965
620 2.00342 0.29510 0.00596 0.12011 0.00227 0.87762 0.87789
625 2.01052 0.29326 0.00588 0.12101 0.00246 0.87653 0.87683
630 2.01708 0.29075 0.00578 0.12180 0.00270 0.87550 0.87583
635 2.02312 0.28782 0.00568 0.12249 0.00299 0.87452 0.87488
640 2.02879 0.28458 0.00557 0.12312 0.00333 0.87355 0.87396
645 2.03428 0.28100 0.00546 0.12370 0.00373 0.87257 0.87303
650 2.03960 0.27705 0.00534 0.12425 0.00420 0.87155 0.87207
655 2.04480 0.27257 0.00521 0.12476 0.00477 0.87047 0.87106
660 2.04981 0.26739 0.00507 0.12521 0.00548 0.86930 0.86999
665 2.05215 0.26458 0.00500 0.12541 0.00590 0.86869 0.86943
670 2.05645 0.25832 0.00484 0.12572 0.00691 0.86737 0.86824
675 2.05997 0.25142 0.00467 0.12589 0.00817 0.86593 0.86695
680 2.06254 0.24404 0.00450 0.12592 0.00973 0.86435 0.86556
685 2.06402 0.23636 0.00432 0.12579 0.01163 0.86258 0.86402
690 2.06434 0.23257 0.00423 0.12567 0.01269 0.86164 0.86321
695 2.06414 0.22506 0.00406 0.12533 0.01507 0.85961 0.86147
700 2.06292 0.21804 0.00390 0.12486 0.01769 0.85745 0.85962
705 2.06197 0.21477 0.00383 0.12459 0.01908 0.85633 0.85866
710 2.05957 0.20880 0.00369 0.12401 0.02192 0.85407 0.85673
715 2.05670 0.20372 0.00357 0.12340 0.02475 0.85185 0.85483
720 2.05513 0.20150 0.00351 0.12309 0.02615 0.85076 0.85389
725 2.05198 0.19778 0.00342 0.12249 0.02878 0.84873 0.85215
730 2.05041 0.19623 0.00338 0.12221 0.03002 0.84777 0.85133
735 2.04747 0.19373 0.00330 0.12169 0.03230 0.84600 0.84981
740 2.04611 0.19273 0.00327 0.12146 0.03336 0.84518 0.84910
745 2.04381 0.19119 0.00322 0.12107 0.03528 0.84366 0.84778
750 2.04286 0.19057 0.00319 0.12091 0.03618 0.84291 0.84713
755 2.04145 0.18957 0.00314 0.12067 0.03789 0.84144 0.84584
760 2.04099 0.18912 0.00312 0.12058 0.03874 0.84067 0.84516
765 2.04054 0.18821 0.00308 0.12049 0.04048 0.83904 0.84372
770 2.04054 0.18769 0.00306 0.12047 0.04142 0.83812 0.84290
775 2.04068 0.18709 0.00303 0.12047 0.04242 0.83711 0.84200
780 2.04132 0.18552 0.00298 0.12050 0.04479 0.83470 0.83986
Wavelength (nm) n_z k_z a_z R_z T_z A_z E_z
100 1.55437 0.82695 0.10390 0.13750 0.00000 0.86250 0.86250
105 1.61340 0.75410 0.09023 0.12772 0.00000 0.87228 0.87228
110 1.65475 0.70259 0.08023 0.12230 0.00000 0.87770 0.87770
115 1.70366 0.63281 0.06911 0.11616 0.00000 0.88384 0.88384
120 1.71969 0.55811 0.05842 0.10760 0.00000 0.89240 0.89240
125 1.71103 0.49467 0.04973 0.09879 0.00000 0.90121 0.90121
130 1.70537 0.44864 0.04334 0.09292 0.00000 0.90708 0.90708
135 1.69222 0.41584 0.03871 0.08787 0.00000 0.91213 0.91213
140 1.68452 0.37998 0.03408 0.08338 0.00000 0.91662 0.91662
145 1.67020 0.34271 0.02969 0.07818 0.00000 0.92182 0.92182
150 1.64226 0.31778 0.02660 0.07250 0.00000 0.92750 0.92750
155 1.61757 0.30428 0.02465 0.06825 0.00000 0.93175 0.93175
160 1.59650 0.29307 0.02300 0.06469 0.00000 0.93531 0.93531
165 1.57366 0.28557 0.02173 0.06124 0.00000 0.93876 0.93876
170 1.55280 0.28513 0.02106 0.05864 0.00000 0.94136 0.94136
175 1.53276 0.28202 0.02025 0.05595 0.00000 0.94405 0.94405
180 1.50815 0.28850 0.02014 0.05357 0.00000 0.94643 0.94643
185 1.48880 0.29949 0.02033 0.05230 0.00000 0.94770 0.94770
190 1.47166 0.31128 0.02058 0.05146 0.00000 0.94854 0.94854
195 1.45402 0.32560 0.02098 0.05094 0.00000 0.94906 0.94906
200 1.43268 0.35094 0.02205 0.05138 0.00000 0.94862 0.94862
205 1.43551 0.38195 0.02341 0.05521 0.00000 0.94479 0.94479
210 1.43748 0.38853 0.02324 0.05619 0.00000 0.94381 0.94381
215 1.41506 0.39887 0.02331 0.05531 0.00000 0.94469 0.94469
220 1.39042 0.43370 0.02475 0.05769 0.00000 0.94231 0.94231
225 1.37218 0.48017 0.02681 0.06301 0.00000 0.93699 0.93699
230 1.36548 0.55021 0.03004 0.07397 0.00000 0.92603 0.92603
235 1.39613 0.63046 0.03370 0.09031 0.00000 0.90969 0.90969
240 1.46546 0.70305 0.03677 0.10816 0.00000 0.89184 0.89184
245 1.56891 0.72111 0.03694 0.11850 0.00000 0.88150 0.88150
250 1.62727 0.69405 0.03486 0.11852 0.00000 0.88148 0.88148
255 1.66191 0.69016 0.03397 0.12093 0.00000 0.87907 0.87907
260 1.71782 0.68750 0.03321 0.12570 0.00000 0.87430 0.87430
265 1.77042 0.66121 0.03133 0.12706 0.00000 0.87294 0.87294
270 1.81573 0.63101 0.02937 0.12774 0.00000 0.87226 0.87226
275 1.85233 0.57554 0.02630 0.12492 0.00000 0.87508 0.87508
280 1.85523 0.51821 0.02324 0.11875 0.00000 0.88125 0.88125
285 1.84391 0.48055 0.02118 0.11337 0.00000 0.88663 0.88663
290 1.82971 0.45360 0.01965 0.10887 0.00000 0.89113 0.89113
295 1.81238 0.43089 0.01833 0.10446 0.00000 0.89554 0.89554
300 1.78898 0.41763 0.01748 0.10020 0.00000 0.89980 0.89980
305 1.76302 0.42025 0.01730 0.09715 0.00000 0.90285 0.90285
310 1.74914 0.43688 0.01768 0.09706 0.00000 0.90294 0.90294
315 1.74921 0.44883 0.01789 0.09830 0.00000 0.90170 0.90170
320 1.74590 0.45427 0.01783 0.09846 0.00000 0.90154 0.90154
325 1.73468 0.47129 0.01820 0.09894 0.00000 0.90106 0.90106
330 1.73650 0.50953 0.01937 0.10352 0.00000 0.89648 0.89648
335 1.76699 0.54674 0.02049 0.11152 0.00000 0.88848 0.88848
340 1.82135 0.56081 0.02072 0.11954 0.00000 0.88046 0.88046
345 1.87290 0.54263 0.01975 0.12359 0.00000 0.87641 0.87641
350 1.90427 0.50831 0.01823 0.12379 0.00000 0.87621 0.87621
355 1.91690 0.47481 0.01677 0.12207 0.00000 0.87793 0.87793
360 1.92030 0.45278 0.01579 0.12046 0.00000 0.87954 0.87954
365 1.92342 0.43622 0.01501 0.11938 0.00000 0.88062 0.88062
370 1.92980 0.42003 0.01426 0.11883 0.00000 0.88117 0.88117
375 1.93571 0.39814 0.01333 0.11782 0.00000 0.88218 0.88218
380 1.93338 0.37247 0.01230 0.11551 0.00000 0.88449 0.88449
385 1.92418 0.35427 0.01156 0.11291 0.00001 0.88708 0.88709
390 1.90961 0.34010 0.01094 0.10989 0.00002 0.89009 0.89009
395 1.89823 0.33376 0.01061 0.10788 0.00002 0.89209 0.89210
400 1.88906 0.33056 0.01038 0.10640 0.00003 0.89357 0.89358
405 1.88252 0.32855 0.01019 0.10536 0.00003 0.89461 0.89461
410 1.87746 0.32611 0.00999 0.10449 0.00004 0.89547 0.89547
415 1.87231 0.32360 0.00979 0.10361 0.00005 0.89634 0.89635
420 1.86733 0.32237 0.00963 0.10284 0.00006 0.89710 0.89711
425 1.86469 0.32210 0.00952 0.10246 0.00007 0.89748 0.89748
430 1.86353 0.32071 0.00936 0.10220 0.00008 0.89772 0.89773
435 1.86322 0.31727 0.00916 0.10192 0.00009 0.89799 0.89800
440 1.86074 0.30959 0.00882 0.10106 0.00013 0.89881 0.89882
445 1.85512 0.30198 0.00851 0.09977 0.00018 0.90004 0.90006
450 1.84537 0.29493 0.00822 0.09796 0.00024 0.90180 0.90182
455 1.83156 0.29035 0.00800 0.09575 0.00030 0.90394 0.90397
460 1.81457 0.28994 0.00790 0.09338 0.00033 0.90629 0.90632
465 1.79566 0.29493 0.00795 0.09112 0.00032 0.90856 0.90859
470 1.78106 0.30280 0.00809 0.08967 0.00028 0.91005 0.91008
475 1.76249 0.31935 0.00844 0.08837 0.00020 0.91144 0.91145
480 1.74667 0.34306 0.00896 0.08813 0.00012 0.91176 0.91177
485 1.73787 0.36581 0.00947 0.08890 0.00007 0.91103 0.91104
490 1.73260 0.40301 0.01031 0.09163 0.00003 0.90834 0.90834
495 1.73607 0.43593 0.01105 0.09534 0.00001 0.90465 0.90465
500 1.74901 0.47164 0.01184 0.10071 0.00001 0.89929 0.89929
505 1.77405 0.50669 0.01261 0.10763 0.00000 0.89237 0.89237
510 1.82735 0.54284 0.01334 0.11813 0.00000 0.88186 0.88186
515 1.87816 0.55413 0.01349 0.12551 0.00000 0.87449 0.87449
520 1.93089 0.54792 0.01321 0.13124 0.00000 0.86876 0.86876
525 1.97764 0.52494 0.01254 0.13469 0.00000 0.86530 0.86530
530 2.01240 0.48989 0.01159 0.13580 0.00001 0.86419 0.86419
535 2.03226 0.44937 0.01053 0.13489 0.00002 0.86509 0.86509
540 2.03753 0.42255 0.00983 0.13344 0.00005 0.86651 0.86652
545 2.03549 0.38590 0.00889 0.13042 0.00012 0.86946 0.86947
550 2.02472 0.35622 0.00812 0.12688 0.00026 0.87286 0.87289
555 2.00880 0.33463 0.00756 0.12326 0.00046 0.87628 0.87634
560 1.99679 0.32467 0.00728 0.12095 0.00061 0.87844 0.87851
565 1.97863 0.31603 0.00701 0.11787 0.00079 0.88133 0.88143
570 1.96720 0.31393 0.00692 0.11615 0.00087 0.88298 0.88308
575 1.95222 0.31532 0.00688 0.11414 0.00091 0.88495 0.88505
580 1.94408 0.31863 0.00690 0.11322 0.00089 0.88589 0.88599
585 1.93486 0.32617 0.00699 0.11243 0.00082 0.88675 0.88684
590 1.93073 0.33240 0.00707 0.11227 0.00075 0.88697 0.88706
595 1.92818 0.33925 0.00716 0.11239 0.00069 0.88692 0.88700
600 1.92719 0.35042 0.00732 0.11304 0.00059 0.88637 0.88644
605 1.92841 0.35827 0.00743 0.11378 0.00053 0.88570 0.88576
610 1.93123 0.36641 0.00754 0.11476 0.00047 0.88477 0.88482
615 1.93574 0.37458 0.00765 0.11599 0.00042 0.88359 0.88364
620 1.94601 0.38647 0.00781 0.11829 0.00036 0.88135 0.88139
625 1.95527 0.39365 0.00789 0.12010 0.00033 0.87957 0.87961
630 1.96657 0.39988 0.00795 0.12211 0.00031 0.87758 0.87762
635 1.97976 0.40460 0.00799 0.12426 0.00030 0.87544 0.87548
640 1.99461 0.40737 0.00798 0.12648 0.00030 0.87322 0.87326
645 2.01099 0.40773 0.00792 0.12872 0.00032 0.87097 0.87101
650 2.02820 0.40521 0.00781 0.13085 0.00035 0.86880 0.86884
655 2.04558 0.39952 0.00764 0.13279 0.00042 0.86680 0.86685
660 2.06252 0.39044 0.00741 0.13444 0.00053 0.86504 0.86511
665 2.07038 0.38479 0.00727 0.13512 0.00060 0.86428 0.86436
670 2.08476 0.37117 0.00695 0.13617 0.00082 0.86301 0.86312
675 2.09650 0.35531 0.00660 0.13676 0.00117 0.86207 0.86223
680 2.10524 0.33799 0.00623 0.13691 0.00170 0.86139 0.86162
685 2.11090 0.31984 0.00585 0.13665 0.00250 0.86086 0.86120
690 2.11257 0.31088 0.00566 0.13638 0.00301 0.86061 0.86102
695 2.11384 0.29312 0.00529 0.13561 0.00436 0.86003 0.86062
700 2.11262 0.27638 0.00495 0.13460 0.00616 0.85924 0.86007
705 2.11123 0.26848 0.00478 0.13402 0.00725 0.85873 0.85970
710 2.10716 0.25372 0.00448 0.13275 0.00982 0.85743 0.85872
715 2.10171 0.24057 0.00421 0.13139 0.01287 0.85575 0.85741
720 2.09851 0.23450 0.00409 0.13067 0.01458 0.85475 0.85663
725 2.09157 0.22376 0.00387 0.12923 0.01823 0.85254 0.85485
730 2.08782 0.21893 0.00377 0.12849 0.02017 0.85134 0.85387
735 2.08011 0.21061 0.00359 0.12705 0.02407 0.84887 0.85186
740 2.07612 0.20702 0.00351 0.12634 0.02603 0.84763 0.85084
745 2.06827 0.20111 0.00338 0.12498 0.02972 0.84530 0.84890
750 2.06436 0.19866 0.00333 0.12432 0.03147 0.84420 0.84799
755 2.05698 0.19487 0.00323 0.12311 0.03460 0.84228 0.84640
760 2.05347 0.19345 0.00319 0.12255 0.03599 0.84146 0.84571
765 2.04706 0.19147 0.00313 0.12155 0.03833 0.84012 0.84460
770 2.04412 0.19083 0.00311 0.12110 0.03933 0.83957 0.84415
775 2.04147 0.19040 0.00309 0.12070 0.04020 0.83910 0.84375
780 2.03708 0.19006 0.00305 0.12005 0.04166 0.83829 0.84309
Job completed on Sat 26 July 2025 at 04:17:54 CST after 17769 s (4:56:09)
Entire job completed on Sat 26 July 2025 at 04:17:54 CST after 17769 s (4:56:09)
and running 2 tasks.