./Job.out output for 1023: Optical_BPADAODA_6_geofrom953_RPA_true
Status:
finished
[Fri Jul 25 20:26:32 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 0.358 x 0.358 x 0.358 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
Extra input is LRPA = .TRUE.
(Pseudo, difference,
spin) charge density is TRUE
==========================================
Cell parameters:
Parameter Value
---------- ------------
a 17.562330
b 17.562330
c 17.562330
alpha 90.000000
beta 90.000000
gamma 90.000000
Volume 5416.844820 Ang^3
Fractional Coordinates:
Atom Coordinates
----- -------- -------- --------
Untitled_1::C1 -0.0103 0.0940 0.8152
Untitled_1::H1 0.0479 0.2557 0.7266
Untitled_1::C2 0.0074 0.1698 0.8022
Untitled_1::C3 0.0375 0.1954 0.7345
Untitled_1::C4 0.0056 0.0382 0.7620
Untitled_1::H3 -0.0059 0.9781 0.7720
Untitled_1::C5 0.0418 0.0636 0.6952
Untitled_1::C6 0.0547 0.1406 0.6802
Untitled_1::H5 0.0803 0.1548 0.6255
Untitled_1::C7 0.0025 0.2124 0.8734
Untitled_1::C8 -0.0368 0.0881 0.8946
Untitled_1::N1 -0.0211 0.1598 0.9304
Untitled_1::O1 0.0218 0.2787 0.8818
Untitled_1::O2 -0.0675 0.0331 0.9250
Untitled_1::O3 0.0698 0.0145 0.6410
Untitled_1::C9 0.0193 0.9637 0.6084
Untitled_1::H6 0.0276 0.8142 0.4876
Untitled_1::C10 0.0503 0.9103 0.5586
Untitled_1::H7 0.1106 0.9145 0.5436
Untitled_1::C11 0.0026 0.8550 0.5275
Untitled_1::C12 0.9414 0.9665 0.6224
Untitled_1::H9 0.9163 0.0119 0.6562
Untitled_1::C13 0.8951 0.9111 0.5908
Untitled_1::H10 0.8341 0.9148 0.6010
Untitled_1::C14 0.9243 0.8536 0.5442
Untitled_1::C15 0.8687 0.7991 0.5058
Untitled_1::C16 0.8466 0.8344 0.4290
Untitled_1::H11 0.6936 0.8585 0.3119
Untitled_1::C17 0.7718 0.8320 0.4026
Untitled_1::H12 0.7265 0.8123 0.4398
Untitled_1::C18 0.7527 0.8583 0.3306
Untitled_1::C19 0.9004 0.8691 0.3815
Untitled_1::H13 0.9585 0.8779 0.4019
Untitled_1::C20 0.8828 0.8935 0.3081
Untitled_1::H14 0.9286 0.9178 0.2745
Untitled_1::C21 0.8086 0.8845 0.2808
Untitled_1::O4 0.7821 0.9094 0.2103
Untitled_1::C22 0.7931 0.8788 0.1395
Untitled_1::H15 0.7103 0.8979 0.9657
Untitled_1::C23 0.7491 0.9079 0.0822
Untitled_1::H16 0.7061 0.9485 0.0996
Untitled_1::C24 0.7493 0.8755 0.0079
Untitled_1::C25 0.8237 0.8024 0.1310
Untitled_1::H17 0.8715 0.7923 0.1675
Untitled_1::C26 0.8405 0.7817 0.0507
Untitled_1::C27 0.7914 0.8120 0.9927
Untitled_1::C28 0.7977 0.7850 0.5558
Untitled_1::C29 0.9061 0.7220 0.4882
Untitled_1::C30 0.8977 0.7444 0.0138
Untitled_1::C31 0.8133 0.7792 0.9188
Untitled_1::N2 0.8784 0.7329 0.9348
Untitled_1::H18 0.8139 0.7690 0.6142
Untitled_1::H19 0.7634 0.7385 0.5319
Untitled_1::H20 0.7607 0.8354 0.5590
Untitled_1::H21 0.9550 0.7281 0.4498
Untitled_1::H22 0.8653 0.6842 0.4598
Untitled_1::H23 0.9263 0.6940 0.5404
Untitled_1::O5 0.7839 0.7884 0.8555
Untitled_1::O6 0.9720 0.7324 0.0361
Untitled_1::C32 0.8972 0.6652 0.8942
Untitled_1::H24 0.8564 0.5713 0.7283
Untitled_1::C33 0.8679 0.6521 0.8206
Untitled_1::H25 0.8313 0.6947 0.7941
Untitled_1::C34 0.8818 0.5830 0.7839
Untitled_1::C35 0.9415 0.6077 0.9286
Untitled_1::H26 0.9624 0.6144 -0.0134
Untitled_1::C36 0.9577 0.5404 0.8898
Untitled_1::H27 -0.0074 0.4972 0.9173
Untitled_1::C37 0.9279 0.5276 0.8175
Untitled_1::O7 0.9440 0.4619 0.7756
Untitled_1::C38 0.9083 0.3940 0.7958
Untitled_1::H28 0.8429 0.2900 0.9444
Untitled_1::C39 0.8871 0.3759 0.8699
Untitled_1::H29 0.8990 0.4149 0.9159
Untitled_1::C40 0.8531 0.3058 0.8853
Untitled_1::C41 0.8952 0.3414 0.7379
Untitled_1::H30 0.9145 0.3556 0.6812
Untitled_1::C42 0.8577 0.2732 0.7533
Untitled_1::H31 0.8451 0.2340 0.7072
Untitled_1::C43 0.8355 0.2549 0.8272
Untitled_2::C1 0.1459 0.1380 0.9877
Untitled_2::H1 0.2135 0.2028 0.1556
Untitled_2::C2 0.1613 0.1389 0.0650
Untitled_2::C3 0.1993 0.2014 0.0953
Untitled_2::C4 0.1637 0.1957 0.9378
Untitled_2::H3 0.1507 0.1880 0.8783
Untitled_2::C5 0.2071 0.2555 0.9664
Untitled_2::C6 0.2232 0.2591 0.0458
Untitled_2::H5 0.2565 0.3066 0.0679
Untitled_2::C7 0.1417 0.0634 0.0963
Untitled_2::C8 0.1253 0.0607 0.9646
Untitled_2::N1 0.1186 0.0173 0.0320
Untitled_2::O1 0.1452 0.0406 0.1621
Untitled_2::O2 0.1210 0.0381 0.8983
Untitled_2::O3 0.2418 0.3096 0.9222
Untitled_2::C9 0.2349 0.3171 0.8432
Untitled_2::H6 0.1895 0.2348 0.6741
Untitled_2::C10 0.2172 0.2612 0.7890
Untitled_2::H7 0.2141 0.2014 0.8036
Untitled_2::C11 0.2046 0.2810 0.7131
Untitled_2::C12 0.2500 0.3902 0.8163
Untitled_2::H9 0.2749 0.4321 0.8543
Untitled_2::C13 0.2328 0.4099 0.7416
Untitled_2::H10 0.2389 0.4693 0.7254
Untitled_2::C14 0.2060 0.3571 0.6885
Untitled_2::C15 0.1609 0.3849 0.6172
Untitled_2::C16 0.1919 0.3577 0.5391
Untitled_2::H11 0.3096 0.4266 0.3986
Untitled_2::C17 0.2292 0.4088 0.4900
Untitled_2::H12 0.2258 0.4699 0.5003
Untitled_2::C18 0.2772 0.3847 0.4313
Untitled_2::C19 0.1918 0.2812 0.5145
Untitled_2::H13 0.1572 0.2387 0.5438
Untitled_2::C20 0.2393 0.2559 0.4556
Untitled_2::H14 0.2406 0.1961 0.4394
Untitled_2::C21 0.2885 0.3072 0.4195
Untitled_2::O4 0.3440 0.2807 0.3687
Untitled_2::C22 0.4203 0.2765 0.3900
Untitled_2::H15 0.5447 0.3015 0.5389
Untitled_2::C23 0.4480 0.2938 0.4625
Untitled_2::H16 0.4091 0.3150 0.5046
Untitled_2::C24 0.5247 0.2853 0.4825
Untitled_2::C25 0.4712 0.2529 0.3335
Untitled_2::H17 0.4526 0.2436 0.2756
Untitled_2::C26 0.5466 0.2432 0.3544
Untitled_2::C27 0.5740 0.2589 0.4271
Untitled_2::C28 0.1542 0.4719 0.6186
Untitled_2::C29 0.0810 0.3545 0.6365
Untitled_2::C30 0.6123 0.2233 0.3057
Untitled_2::C31 0.6578 0.2552 0.4255
Untitled_2::N2 0.6789 0.2313 0.3506
Untitled_2::H18 0.1279 0.4900 0.6722
Untitled_2::H19 0.1165 0.4909 0.5728
Untitled_2::H20 0.2086 0.5019 0.6125
Untitled_2::H21 0.0713 0.2966 0.6151
Untitled_2::H22 0.0378 0.3921 0.6137
Untitled_2::H23 0.0732 0.3553 0.6984
Untitled_2::O5 0.7020 0.2727 0.4768
Untitled_2::O6 0.6103 0.2036 0.2383
Untitled_2::C32 0.7548 0.2285 0.3217
Untitled_2::H24 0.8502 0.2205 0.1523
Untitled_2::C33 0.7690 0.2255 0.2432
Untitled_2::H25 0.7218 0.2248 0.2038
Untitled_2::C34 0.8426 0.2242 0.2138
Untitled_2::C35 0.8178 0.2326 0.3704
Untitled_2::H26 0.8092 0.2395 0.4310
Untitled_2::C36 0.8910 0.2319 0.3408
Untitled_2::H27 0.9407 0.2357 0.3770
Untitled_2::C37 0.9043 0.2270 0.2632
Untitled_2::O7 0.9805 0.2263 0.2411
Untitled_2::C38 0.9922 0.2067 0.1657
Untitled_2::H28 0.9785 0.0568 0.0464
Untitled_2::C39 0.9854 0.1320 0.1419
Untitled_2::H29 -0.0189 0.0885 0.1856
Untitled_2::C40 0.9816 0.1154 0.0644
Untitled_2::C41 0.0096 0.2620 0.1127
Untitled_2::H30 0.0270 0.3170 0.1341
Untitled_2::C42 0.0033 0.2472 0.0356
Untitled_2::H31 0.0131 0.2915 -0.0058
Untitled_2::C43 -0.0160 0.1741 0.0103
Untitled_3::C1 0.1003 0.4429 0.1207
Untitled_3::H1 0.0692 0.3959 0.9337
Untitled_3::C2 0.0615 0.4240 0.0541
Untitled_3::C3 0.0972 0.4176 0.9844
Untitled_3::C4 0.1752 0.4675 0.1204
Untitled_3::H3 0.2044 0.4884 0.1711
Untitled_3::C5 0.2051 0.4768 0.0472
Untitled_3::C6 0.1703 0.4459 0.9824
Untitled_3::H5 0.1971 0.4530 0.9276
Untitled_3::C7 0.9813 0.4185 0.0709
Untitled_3::C8 0.0448 0.4396 0.1835
Untitled_3::N1 0.9719 0.4290 0.1497
Untitled_3::O1 0.9301 0.4069 0.0237
Untitled_3::O2 0.0591 0.4438 0.2524
Untitled_3::O3 0.2630 0.5290 0.0356
Untitled_3::C9 0.2361 0.5744 0.9749
Untitled_3::H6 0.0885 0.6871 0.9271
Untitled_3::C10 0.1693 0.6164 0.9826
Untitled_3::H7 0.1380 0.6160 0.0360
Untitled_3::C11 0.1405 0.6541 0.9195
Untitled_3::C12 0.2672 0.5617 0.9041
Untitled_3::H9 0.3124 0.5198 0.9007
Untitled_3::C13 0.2363 0.5972 0.8407
Untitled_3::H10 0.2588 0.5839 0.7846
Untitled_3::C14 0.1760 0.6485 0.8480
Untitled_3::C15 0.1576 0.7034 0.7829
Untitled_3::C16 0.2103 0.7717 0.8015
Untitled_3::H11 0.2201 0.9116 0.9342
Untitled_3::C17 0.1945 0.8170 0.8652
Untitled_3::H12 0.1470 0.8034 0.9026
Untitled_3::C18 0.2393 0.8792 0.8853
Untitled_3::C19 0.2774 0.7893 0.7621
Untitled_3::H13 0.2969 0.7536 0.7154
Untitled_3::C20 0.3233 0.8513 0.7820
Untitled_3::H14 0.3763 0.8630 0.7518
Untitled_3::C21 0.3041 0.8976 0.8431
Untitled_3::O4 0.3453 -0.0347 0.8579
Untitled_3::C22 0.4107 0.9623 0.9020
Untitled_3::H15 0.5123 0.0772 0.0227
Untitled_3::C23 0.4453 0.0289 0.9325
Untitled_3::H16 0.4326 0.0859 0.9113
Untitled_3::C24 0.4952 0.0246 -0.0056
Untitled_3::C25 0.4424 0.8925 0.9173
Untitled_3::H17 0.4185 0.8448 0.8865
Untitled_3::C26 0.4995 0.8894 0.9724
Untitled_3::C27 0.5198 0.9528 0.0177
Untitled_3::C28 0.0726 0.7252 0.7834
Untitled_3::C29 0.1725 0.6686 0.7039
Untitled_3::C30 0.5428 0.8279 -0.0018
Untitled_3::C31 0.5676 0.9253 0.0804
Untitled_3::N2 0.5871 0.8446 0.0595
Untitled_3::H18 0.0378 0.6748 0.7699
Untitled_3::H19 0.0602 0.7688 0.7403
Untitled_3::H20 0.0525 0.7463 0.8385
Untitled_3::H21 0.2323 0.6545 0.6922
Untitled_3::H22 0.1528 0.7080 0.6592
Untitled_3::H23 0.1391 0.6159 0.6977
Untitled_3::O5 0.5889 -0.0452 0.1396
Untitled_3::O6 0.3996 0.7325 0.9340
Untitled_3::C32 0.6372 0.7889 0.0919
Untitled_3::H24 0.6946 0.6005 0.0683
Untitled_3::C33 0.6403 0.7134 0.0497
Untitled_3::H25 0.6647 0.7203 0.9919
Untitled_3::C34 0.6911 0.6589 0.0873
Untitled_3::C35 0.6764 0.7979 0.1572
Untitled_3::H26 0.6618 0.8468 0.1916
Untitled_3::C36 0.7479 0.7554 0.1745
Untitled_3::H27 0.7661 0.7573 0.2342
Untitled_3::C37 0.7425 0.6756 0.1459
Untitled_3::O7 0.7801 0.6234 0.1775
Untitled_3::C38 0.0135 0.8020 0.0330
Untitled_3::H28 0.0771 0.9344 0.9107
Untitled_3::C39 0.0287 0.8382 -0.0357
Untitled_3::H29 0.0094 0.8142 0.9106
Untitled_3::C40 0.0658 0.9077 0.9648
Untitled_3::C41 0.0372 0.8349 0.1006
Untitled_3::H30 0.0280 0.8044 0.1533
Untitled_3::C42 0.0750 0.9042 0.1022
Untitled_3::H31 0.0946 0.9288 0.1556
Untitled_3::C43 0.0879 0.9428 0.0336
Untitled_4::C1 0.9218 0.3032 0.5434
Untitled_4::H1 0.0593 0.2726 0.4106
Untitled_4::C2 0.9741 0.2630 0.4997
Untitled_4::C3 0.0239 0.3022 0.4519
Untitled_4::C4 0.9242 0.3807 0.5524
Untitled_4::H3 0.8876 0.4111 0.5920
Untitled_4::C5 -0.0207 0.4188 0.5106
Untitled_4::C6 0.0238 0.3817 0.4552
Untitled_4::H5 0.0594 0.4145 0.4160
Untitled_4::C7 0.9547 0.1812 0.5065
Untitled_4::C8 0.8613 0.2520 0.5684
Untitled_4::N1 0.8828 0.1774 0.5464
Untitled_4::O1 -0.0087 0.1265 0.4840
Untitled_4::O2 0.8015 0.2721 0.5983
Untitled_4::O3 -0.0098 0.4940 0.5303
Untitled_4::C9 -0.0134 0.5396 0.4657
Untitled_4::H6 0.8637 0.5697 0.3219
Untitled_4::C10 0.9193 0.5365 0.4244
Untitled_4::H7 0.8709 0.5050 0.4471
Untitled_4::C11 0.9164 0.5721 0.3546
Untitled_4::C12 0.0491 0.5815 0.4428
Untitled_4::H9 0.0995 0.5861 0.4787
Untitled_4::C13 0.0456 0.6163 0.3718
Untitled_4::H10 0.0940 0.6493 0.3516
Untitled_4::C14 0.9809 0.6097 0.3265
Untitled_4::C15 0.9720 0.6523 0.2523
Untitled_4::C16 0.0451 0.6923 0.2305
Untitled_4::H11 0.1963 0.6750 0.1094
Untitled_4::C17 0.0918 0.6617 0.1738
Untitled_4::H12 0.0766 0.6082 0.1460
Untitled_4::C18 0.1581 0.6985 0.1520
Untitled_4::C19 0.0678 0.7604 0.2654
Untitled_4::H13 0.0323 0.7848 0.3101
Untitled_4::C20 0.1341 0.7983 0.2438
Untitled_4::H14 0.1509 0.8519 0.2704
Untitled_4::C21 0.1783 0.7664 0.1866
Untitled_4::O4 0.2507 0.7963 0.1682
Untitled_4::C22 0.2994 0.7479 0.2086
Untitled_4::H15 0.3254 0.7011 0.3958
Untitled_4::C23 0.2978 0.7551 0.2879
Untitled_4::H16 0.2694 0.8045 0.3119
Untitled_4::C24 0.3278 0.6986 0.3339
Untitled_4::C25 0.3358 0.6884 0.1706
Untitled_4::H17 0.3390 0.6856 0.1086
Untitled_4::C26 0.3645 0.6319 0.2177
Untitled_4::C27 0.3600 0.6370 0.2968
Untitled_4::C28 0.9079 0.7077 0.2711
Untitled_4::C29 0.9443 0.6018 0.1866
Untitled_4::C30 0.3986 0.5573 0.1991
Untitled_4::C31 0.3961 0.5701 0.3304
Untitled_4::N2 0.4215 0.5239 0.2693
Untitled_4::H18 0.8563 0.6754 0.2845
Untitled_4::H19 0.8960 0.7396 0.2201
Untitled_4::H20 0.9209 0.7461 0.3182
Untitled_4::H21 0.9760 0.5488 0.1825
Untitled_4::H22 0.9476 0.6316 0.1316
Untitled_4::H23 0.8845 0.5873 0.1949
Untitled_4::O5 0.4040 0.5570 0.3986
Untitled_4::O6 0.4051 0.5275 0.1362
Untitled_4::C32 0.4849 0.4741 0.2751
Untitled_4::H24 0.6328 0.4151 0.1665
Untitled_4::C33 0.5288 0.4575 0.2109
Untitled_4::H25 0.5085 0.4733 0.1549
Untitled_4::C34 0.6006 0.4252 0.2181
Untitled_4::C35 0.5106 0.4500 0.3468
Untitled_4::H26 0.4761 0.4585 0.3971
Untitled_4::C36 0.5831 0.4198 0.3539
Untitled_4::H27 0.6058 0.4057 0.4099
Untitled_4::C37 0.6295 0.4105 0.2904
Untitled_4::O7 0.7012 0.3858 0.3068
Untitled_4::C38 0.7632 0.4008 0.2619
Untitled_4::H28 0.9468 0.4483 0.2975
Untitled_4::C39 0.8278 0.4214 0.3025
Untitled_4::H29 0.8229 0.4287 0.3638
Untitled_4::C40 0.8968 0.4315 0.2660
Untitled_4::C41 0.7674 0.3905 0.1836
Untitled_4::H30 0.7209 0.3680 0.1495
Untitled_4::C42 0.8362 0.4018 0.1470
Untitled_4::H31 0.8397 0.3937 0.0864
Untitled_4::C43 0.9015 0.4215 0.1875
Untitled_5::C1 0.3835 0.5651 0.7305
Untitled_5::H1 0.3760 0.7007 0.5909
Untitled_5::C2 0.3888 0.6373 0.6984
Untitled_5::C3 0.3737 0.6457 0.6201
Untitled_5::C4 0.3704 0.5000 0.6904
Untitled_5::H3 0.3703 0.4452 0.7191
Untitled_5::C5 0.3641 0.5070 0.6114
Untitled_5::C6 0.3600 0.5796 0.5770
Untitled_5::H5 0.3503 0.5833 0.5155
Untitled_5::C7 0.4210 0.6862 0.7596
Untitled_5::C8 0.4055 0.5664 0.8106
Untitled_5::N1 0.4198 0.6417 0.8292
Untitled_5::O1 0.4506 0.7488 0.7528
Untitled_5::O2 0.4131 0.5101 0.8510
Untitled_5::O3 0.3628 0.4418 0.5687
Untitled_5::C9 0.3924 0.3777 0.6072
Untitled_5::H6 0.5420 0.3267 0.7177
Untitled_5::C10 0.4621 0.3824 0.6443
Untitled_5::H7 0.4927 0.4360 0.6438
Untitled_5::C11 0.4905 0.3199 0.6839
Untitled_5::C12 0.3527 0.3095 0.6060
Untitled_5::H9 0.3004 0.3042 0.5740
Untitled_5::C13 0.3844 0.2462 0.6404
Untitled_5::H10 0.3534 0.1926 0.6357
Untitled_5::C14 0.4532 0.2499 0.6804
Untitled_5::C15 0.4809 0.1784 0.7213
Untitled_5::C16 0.4209 0.1683 0.7841
Untitled_5::H11 0.3784 0.2328 0.9633
Untitled_5::C17 0.4228 0.2138 0.8503
Untitled_5::H12 0.4619 0.2622 0.8548
Untitled_5::C18 0.3748 0.1987 0.9118
Untitled_5::C19 0.3588 0.1195 0.7748
Untitled_5::H13 0.3521 0.0868 0.7224
Untitled_5::C20 0.3073 0.1074 0.8339
Untitled_5::H14 0.2600 0.0677 0.8277
Untitled_5::C21 0.3228 0.1389 0.9054
Untitled_5::O4 0.2855 0.1052 0.9658
Untitled_5::C22 0.3144 0.0695 0.0289
Untitled_5::H15 0.2868 0.8919 0.1062
Untitled_5::C23 0.2905 0.9943 0.0372
Untitled_5::H16 0.2589 0.9707 -0.0098
Untitled_5::C24 0.3064 0.9506 0.1010
Untitled_5::C25 0.3567 0.1056 0.0857
Untitled_5::H17 0.3767 0.1640 0.0819
Untitled_5::C26 0.3730 0.0612 0.1485
Untitled_5::C27 0.3492 0.9861 0.1572
Untitled_5::C28 0.5608 0.1850 0.7567
Untitled_5::C29 0.4836 0.1128 0.6628
Untitled_5::C30 0.4237 0.0809 0.2120
Untitled_5::C31 0.3837 0.9560 0.2276
Untitled_5::N2 0.4291 0.0152 0.2581
Untitled_5::H18 0.6036 0.2060 0.7158
Untitled_5::H19 0.5792 0.1281 0.7753
Untitled_5::H20 0.5623 0.2223 0.8067
Untitled_5::H21 0.4285 0.1005 0.6360
Untitled_5::H22 0.5054 0.0596 0.6879
Untitled_5::H23 0.5220 0.1289 0.6159
Untitled_5::O5 0.3779 0.8924 0.2554
Untitled_5::O6 0.4570 0.1411 0.2206
Untitled_5::C32 0.4864 0.0031 0.3137
Untitled_5::H24 0.5268 0.9032 0.4756
Untitled_5::C33 0.4747 0.9539 0.3754
Untitled_5::H25 0.4209 0.9243 0.3824
Untitled_5::C34 0.5331 0.9424 0.4276
Untitled_5::C35 0.5567 0.0387 0.3036
Untitled_5::H26 0.5664 0.0746 0.2542
Untitled_5::C36 0.6146 0.0291 0.3567
Untitled_5::H27 0.6695 0.0571 0.3478
Untitled_5::C37 0.6017 0.9818 0.4193
Untitled_5::O7 0.6547 0.9681 0.4758
Untitled_5::C38 0.7109 0.0220 0.4909
Untitled_5::H28 0.8955 0.0602 0.4516
Untitled_5::C39 0.7811 0.0180 0.4547
Untitled_5::H29 0.7899 0.9800 0.4068
Untitled_5::C40 0.8400 0.0648 0.4781
Untitled_5::C41 0.6977 0.0749 0.5485
Untitled_5::H30 0.6411 0.0792 0.5738
Untitled_5::C42 0.7561 0.1234 0.5710
Untitled_5::H31 0.7444 0.1672 0.6128
Untitled_5::C43 0.8272 0.1193 0.5347
Untitled_6::C1 0.7772 0.0691 0.1217
Untitled_6::H1 0.7921 0.0151 0.9350
Untitled_6::C2 0.8072 0.0384 0.0544
Untitled_6::C3 0.7683 0.0420 -0.0144
Untitled_6::C4 0.7052 0.1017 0.1225
Untitled_6::H3 0.6766 0.1218 0.1736
Untitled_6::C5 0.6671 0.1058 0.0528
Untitled_6::C6 0.6963 0.0752 -0.0150
Untitled_6::H5 0.6626 0.0785 0.9327
Untitled_6::C7 0.8747 -0.0087 0.0754
Untitled_6::C8 0.8282 0.0478 0.1869
Untitled_6::N1 0.8867 0.0056 0.1530
Untitled_6::O1 0.9114 0.9453 0.0388
Untitled_6::O2 0.8220 0.0597 0.2549
Untitled_6::O3 0.6001 0.1484 0.0505
Untitled_6::C9 0.6149 0.2244 0.0341
Untitled_6::H6 0.5274 0.3961 0.0415
Untitled_6::C10 0.5580 0.2785 0.0465
Untitled_6::H7 0.5036 0.2614 0.0712
Untitled_6::C11 0.5729 0.3550 0.0306
Untitled_6::C12 0.6858 0.2465 0.0058
Untitled_6::H9 0.7309 0.2054 -0.0050
Untitled_6::C13 0.6989 0.3223 0.9912
Untitled_6::H10 0.7536 0.3391 0.9681
Untitled_6::C14 0.6444 0.3781 0.0032
Untitled_6::C15 0.6664 0.4587 0.9784
Untitled_6::C16 0.6564 0.4603 0.8925
Untitled_6::H11 0.7590 0.4243 0.7311
Untitled_6::C17 0.7181 0.4444 0.8455
Untitled_6::H12 0.7734 0.4342 0.8708
Untitled_6::C18 0.7107 0.4397 0.7670
Untitled_6::C19 0.5850 0.4711 0.8591
Untitled_6::H13 0.5346 0.4828 0.8935
Untitled_6::C20 0.5762 0.4670 0.7805
Untitled_6::H14 0.5194 0.4731 0.7562
Untitled_6::C21 0.6399 0.4533 0.7349
Untitled_6::O4 0.6362 0.4497 0.6553
Untitled_6::C22 0.6210 0.5149 0.6152
Untitled_6::H15 0.5294 0.6867 0.6225
Untitled_6::C23 0.5816 0.5777 0.6457
Untitled_6::H16 0.5659 0.5778 0.7056
Untitled_6::C24 0.5619 0.6392 0.5994
Untitled_6::C25 0.6477 0.5150 0.5396
Untitled_6::H17 0.6804 0.4672 0.5177
Untitled_6::C26 0.6287 0.5773 0.4957
Untitled_6::C27 0.5837 0.6366 0.5237
Untitled_6::C28 0.7479 0.4797 0.0026
Untitled_6::C29 0.6126 0.5144 0.0147
Untitled_6::C30 0.6482 0.5950 0.4157
Untitled_6::C31 0.5631 0.6871 0.4603
Untitled_6::N2 0.6034 0.6599 0.3952
Untitled_6::H18 0.7509 0.4841 0.0648
Untitled_6::H19 0.7663 0.5343 0.9782
Untitled_6::H20 0.7912 0.4381 0.9859
Untitled_6::H21 0.5535 0.4978 0.0057
Untitled_6::H22 0.6203 0.5704 0.9885
Untitled_6::H23 0.6228 0.5179 0.0763
Untitled_6::O5 0.5181 0.7406 0.4608
Untitled_6::O6 0.6951 0.5628 0.3760
Untitled_6::C32 0.5851 0.6804 0.3190
Untitled_6::H24 0.5827 0.5989 0.1447
Untitled_6::C33 0.5996 0.6283 0.2608
Untitled_6::H25 0.6342 0.5780 0.2708
Untitled_6::C34 0.5716 0.6413 0.1882
Untitled_6::C35 0.5465 0.7485 0.3014
Untitled_6::H26 0.5379 0.7911 0.3451
Untitled_6::C36 0.5188 0.7616 0.2286
Untitled_6::H27 0.4911 0.8153 0.2145
Untitled_6::C37 0.5313 0.7076 0.1718
Untitled_6::O7 0.5060 0.7267 0.1003
Untitled_6::C38 0.5497 0.6970 0.0357
Untitled_6::H28 0.4220 0.5592 0.9712
Untitled_6::C39 0.5068 0.6252 0.0216
Untitled_6::H29 0.5049 0.5863 0.0692
Untitled_6::C40 0.4567 0.6103 0.9662
Untitled_6::C41 0.5395 0.7510 0.9683
Untitled_6::H30 0.5897 0.7431 0.9301
Untitled_6::C42 0.4779 0.7392 0.9120
Untitled_6::H31 0.4855 0.7711 0.8589
Untitled_6::C43 0.4411 0.6660 0.9044
H_head 0.8059 0.2012 0.8384
H_tail 0.9280 0.9780 0.1830
Using version 4.0 GGA-PBE / PAW potentials:
C PAW_PBE C 08Apr2002
H PAW_PBE H 15Jun2001
N PAW_PBE N 08Apr2002
O PAW_PBE O 08Apr2002
There are 1 symmetry-unique k-points
The plane wave cutoff is 400.00 eV
VASP energy: -3298.485668 eV for C258N12O42H170 cell
Electronic contributions:
Empirical Formula Cell
C129N6O21H85 (C129N6O21H85)2
----------------- -----------------
VASP Energy -1649.242834 -3298.485668 eV
= -159127.704 -318255.409 kJ/mol
Density: 1.260 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: 711.761 MPa
= 7.118 kbar
XX YY ZZ YZ XZ XY
Stress: -0.405 -1.435 -0.295 0.134 -0.103 0.075 GPa
= -4.050 -14.353 -2.949 1.340 -1.030 0.752 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 0.0046 0.0024 -0.0008 0.0812 0.0420 -0.0144
Untitled_1::H1 0.0040 -0.0016 -0.0021 0.0706 -0.0281 -0.0372
Untitled_1::C2 0.0028 0.0045 0.0036 0.0495 0.0787 0.0634
Untitled_1::C3 0.0017 -0.0008 -0.0048 0.0305 -0.0135 -0.0849
Untitled_1::C4 0.0045 -0.0019 -0.0073 0.0793 -0.0338 -0.1289
Untitled_1::H3 0.0026 0.0007 0.0023 0.0451 0.0114 0.0397
Untitled_1::C5 -0.0025 0.0004 -0.0007 -0.0446 0.0073 -0.0124
Untitled_1::C6 0.0042 0.0038 -0.0008 0.0729 0.0676 -0.0147
Untitled_1::H5 0.0008 0.0019 -0.0039 0.0147 0.0341 -0.0683
Untitled_1::C7 -0.0007 -0.0083 -0.0045 -0.0119 -0.1457 -0.0784
Untitled_1::C8 -0.0269 -0.0399 0.0262 -0.4717 -0.7013 0.4601
Untitled_1::N1 0.0015 0.0054 0.0072 0.0270 0.0950 0.1273
Untitled_1::O1 0.0084 0.0160 0.0020 0.1473 0.2812 0.0349
Untitled_1::O2 0.0220 0.0456 -0.0266 0.3869 0.8001 -0.4667
Untitled_1::O3 -0.0005 0.0004 -0.0031 -0.0095 0.0069 -0.0550
Untitled_1::C9 0.0031 -0.0017 0.0037 0.0539 -0.0306 0.0652
Untitled_1::H6 -0.0029 -0.0036 0.0078 -0.0510 -0.0636 0.1378
Untitled_1::C10 -0.0023 -0.0020 0.0026 -0.0398 -0.0344 0.0448
Untitled_1::H7 -0.0017 -0.0079 0.0058 -0.0292 -0.1389 0.1018
Untitled_1::C11 0.0003 0.0009 0.0015 0.0061 0.0152 0.0264
Untitled_1::C12 0.0009 -0.0027 0.0013 0.0166 -0.0475 0.0237
Untitled_1::H9 0.0004 -0.0018 0.0017 0.0068 -0.0313 0.0297
Untitled_1::C13 -0.0023 0.0017 -0.0024 -0.0412 0.0302 -0.0416
Untitled_1::H10 -0.0006 -0.0007 0.0024 -0.0100 -0.0121 0.0424
Untitled_1::C14 -0.0021 -0.0025 -0.0016 -0.0363 -0.0440 -0.0282
Untitled_1::C15 0.0023 0.0002 -0.0004 0.0406 0.0031 -0.0076
Untitled_1::C16 -0.0036 0.0034 -0.0002 -0.0628 0.0595 -0.0041
Untitled_1::H11 -0.0060 -0.0026 -0.0011 -0.1061 -0.0452 -0.0193
Untitled_1::C17 -0.0073 0.0015 -0.0019 -0.1289 0.0263 -0.0339
Untitled_1::H12 -0.0073 -0.0063 -0.0009 -0.1283 -0.1109 -0.0153
Untitled_1::C18 -0.0050 -0.0074 -0.0033 -0.0873 -0.1300 -0.0580
Untitled_1::C19 0.0048 -0.0018 -0.0017 0.0849 -0.0313 -0.0302
Untitled_1::H13 -0.0018 -0.0005 -0.0027 -0.0321 -0.0085 -0.0474
Untitled_1::C20 -0.0038 -0.0057 -0.0038 -0.0675 -0.1004 -0.0668
Untitled_1::H14 0.0005 0.0028 -0.0099 0.0092 0.0499 -0.1738
Untitled_1::C21 -0.0015 -0.0020 0.0012 -0.0271 -0.0358 0.0208
Untitled_1::O4 -0.0105 0.0162 -0.0069 -0.1850 0.2838 -0.1215
Untitled_1::C22 -0.0310 -0.0034 0.0037 -0.5444 -0.0592 0.0655
Untitled_1::H15 0.0049 0.0151 -0.0196 0.0857 0.2659 -0.3434
Untitled_1::C23 -0.0101 -0.0118 0.0205 -0.1782 -0.2072 0.3597
Untitled_1::H16 0.0056 0.0159 -0.0142 0.0986 0.2796 -0.2498
Untitled_1::C24 -0.0276 -0.0210 0.0101 -0.4852 -0.3694 0.1766
Untitled_1::C25 0.0029 -0.0074 0.0041 0.0515 -0.1305 0.0711
Untitled_1::H17 0.0220 0.0011 0.0097 0.3863 0.0193 0.1706
Untitled_1::C26 -0.0043 0.0091 0.0149 -0.0756 0.1596 0.2619
Untitled_1::C27 0.0079 -0.0065 -0.0176 0.1387 -0.1145 -0.3083
Untitled_1::C28 0.0036 -0.0009 -0.0037 0.0639 -0.0161 -0.0654
Untitled_1::C29 0.0010 -0.0010 0.0034 0.0179 -0.0180 0.0590
Untitled_1::C30 -0.0012 -0.0116 -0.0111 -0.0213 -0.2036 -0.1951
Untitled_1::C31 -0.0041 0.0006 -0.0080 -0.0724 0.0102 -0.1402
Untitled_1::N2 -0.0046 0.0051 0.0050 -0.0815 0.0892 0.0882
Untitled_1::H18 0.0040 -0.0007 -0.0027 0.0697 -0.0122 -0.0470
Untitled_1::H19 0.0001 -0.0030 0.0017 0.0022 -0.0533 0.0296
Untitled_1::H20 -0.0004 -0.0013 0.0035 -0.0071 -0.0232 0.0613
Untitled_1::H21 0.0010 -0.0020 -0.0003 0.0174 -0.0353 -0.0044
Untitled_1::H22 -0.0012 -0.0006 0.0014 -0.0212 -0.0113 0.0251
Untitled_1::H23 -0.0016 -0.0007 0.0062 -0.0280 -0.0117 0.1086
Untitled_1::O5 -0.0036 -0.0042 0.0092 -0.0625 -0.0730 0.1610
Untitled_1::O6 -0.0106 0.0007 0.0028 -0.1864 0.0120 0.0495
Untitled_1::C32 0.0008 0.0006 0.0035 0.0135 0.0113 0.0610
Untitled_1::H24 0.0034 0.0041 0.0003 0.0604 0.0716 0.0051
Untitled_1::C33 -0.0039 -0.0054 -0.0036 -0.0679 -0.0950 -0.0638
Untitled_1::H25 0.0067 -0.0012 0.0018 0.1172 -0.0218 0.0323
Untitled_1::C34 0.0034 0.0044 -0.0019 0.0602 0.0776 -0.0327
Untitled_1::C35 -0.0076 0.0063 -0.0025 -0.1335 0.1103 -0.0432
Untitled_1::H26 0.0018 0.0019 -0.0030 0.0317 0.0339 -0.0523
Untitled_1::C36 0.0040 0.0040 0.0026 0.0696 0.0698 0.0459
Untitled_1::H27 0.0021 0.0012 -0.0013 0.0362 0.0208 -0.0236
Untitled_1::C37 -0.0075 0.0055 -0.0022 -0.1310 0.0971 -0.0380
Untitled_1::O7 -0.0068 -0.0103 -0.0012 -0.1190 -0.1803 -0.0204
Untitled_1::C38 -0.0024 -0.0004 0.0003 -0.0423 -0.0073 0.0050
Untitled_1::H28 0.0012 0.0014 0.0027 0.0211 0.0249 0.0466
Untitled_1::C39 0.0011 -0.0020 0.0003 0.0192 -0.0360 0.0054
Untitled_1::H29 0.0025 -0.0006 0.0041 0.0444 -0.0101 0.0727
Untitled_1::C40 0.0010 -0.0046 0.0007 0.0176 -0.0807 0.0126
Untitled_1::C41 0.0009 -0.0035 -0.0015 0.0154 -0.0610 -0.0271
Untitled_1::H30 -0.0002 -0.0034 -0.0046 -0.0036 -0.0604 -0.0813
Untitled_1::C42 0.0007 -0.0002 0.0035 0.0121 -0.0037 0.0619
Untitled_1::H31 0.0020 -0.0001 0.0049 0.0351 -0.0009 0.0858
Untitled_1::C43 0.0021 -0.0011 0.0018 0.0366 -0.0200 0.0313
Untitled_2::C1 -0.0001 0.0047 -0.0054 -0.0023 0.0827 -0.0951
Untitled_2::H1 0.0031 0.0076 0.0064 0.0542 0.1335 0.1120
Untitled_2::C2 -0.0028 -0.0020 -0.0006 -0.0485 -0.0350 -0.0105
Untitled_2::C3 -0.0001 0.0089 0.0021 -0.0017 0.1567 0.0374
Untitled_2::C4 -0.0007 0.0014 0.0036 -0.0130 0.0239 0.0628
Untitled_2::H3 -0.0023 0.0036 -0.0045 -0.0403 0.0635 -0.0791
Untitled_2::C5 0.0107 0.0056 0.0121 0.1872 0.0987 0.2128
Untitled_2::C6 -0.0058 -0.0035 -0.0113 -0.1015 -0.0607 -0.1982
Untitled_2::H5 -0.0003 0.0029 -0.0042 -0.0054 0.0509 -0.0745
Untitled_2::C7 0.0007 -0.0095 0.0125 0.0127 -0.1675 0.2189
Untitled_2::C8 -0.0000 -0.0072 -0.0076 -0.0003 -0.1270 -0.1331
Untitled_2::N1 0.0011 0.0079 -0.0141 0.0200 0.1382 -0.2482
Untitled_2::O1 0.0007 0.0082 -0.0077 0.0128 0.1437 -0.1357
Untitled_2::O2 0.0035 0.0068 0.0130 0.0616 0.1199 0.2285
Untitled_2::O3 0.0014 -0.0019 -0.0066 0.0239 -0.0329 -0.1159
Untitled_2::C9 -0.0022 0.0004 -0.0038 -0.0389 0.0073 -0.0675
Untitled_2::H6 0.0006 0.0070 0.0009 0.0108 0.1226 0.0149
Untitled_2::C10 0.0030 -0.0009 -0.0025 0.0523 -0.0150 -0.0441
Untitled_2::H7 0.0021 -0.0003 -0.0022 0.0363 -0.0052 -0.0387
Untitled_2::C11 0.0032 0.0035 0.0025 0.0563 0.0617 0.0444
Untitled_2::C12 0.0012 -0.0039 0.0021 0.0218 -0.0681 0.0373
Untitled_2::H9 -0.0052 -0.0016 0.0007 -0.0921 -0.0285 0.0126
Untitled_2::C13 0.0018 -0.0013 -0.0027 0.0308 -0.0229 -0.0482
Untitled_2::H10 -0.0028 -0.0005 0.0026 -0.0490 -0.0086 0.0463
Untitled_2::C14 -0.0035 0.0025 -0.0049 -0.0621 0.0435 -0.0865
Untitled_2::C15 0.0054 -0.0044 0.0034 0.0955 -0.0764 0.0590
Untitled_2::C16 0.0001 0.0012 -0.0000 0.0009 0.0206 -0.0002
Untitled_2::H11 0.0012 -0.0025 0.0019 0.0217 -0.0443 0.0329
Untitled_2::C17 0.0042 0.0019 0.0000 0.0743 0.0339 0.0008
Untitled_2::H12 0.0001 -0.0018 0.0005 0.0021 -0.0324 0.0096
Untitled_2::C18 0.0025 0.0020 0.0036 0.0435 0.0355 0.0633
Untitled_2::C19 0.0048 -0.0004 0.0066 0.0849 -0.0068 0.1166
Untitled_2::H13 -0.0002 -0.0018 0.0024 -0.0027 -0.0310 0.0421
Untitled_2::C20 0.0045 -0.0029 0.0041 0.0792 -0.0511 0.0720
Untitled_2::H14 0.0021 -0.0066 0.0029 0.0364 -0.1152 0.0510
Untitled_2::C21 0.0016 0.0016 -0.0021 0.0286 0.0278 -0.0369
Untitled_2::O4 0.0060 0.0008 -0.0013 0.1058 0.0138 -0.0227
Untitled_2::C22 -0.0043 -0.0024 -0.0026 -0.0761 -0.0427 -0.0463
Untitled_2::H15 -0.0006 0.0001 0.0025 -0.0106 0.0009 0.0437
Untitled_2::C23 -0.0059 -0.0030 -0.0052 -0.1031 -0.0534 -0.0905
Untitled_2::H16 -0.0062 0.0008 -0.0023 -0.1095 0.0134 -0.0408
Untitled_2::C24 -0.0046 0.0002 -0.0053 -0.0815 0.0044 -0.0928
Untitled_2::C25 0.0006 -0.0010 -0.0048 0.0103 -0.0184 -0.0841
Untitled_2::H17 -0.0030 -0.0028 -0.0078 -0.0520 -0.0492 -0.1369
Untitled_2::C26 -0.0020 0.0008 -0.0087 -0.0355 0.0146 -0.1530
Untitled_2::C27 -0.0006 -0.0019 -0.0087 -0.0109 -0.0327 -0.1535
Untitled_2::C28 0.0018 0.0010 0.0004 0.0310 0.0170 0.0065
Untitled_2::C29 0.0005 0.0007 -0.0029 0.0096 0.0129 -0.0502
Untitled_2::C30 0.0014 -0.0106 -0.0307 0.0239 -0.1859 -0.5399
Untitled_2::C31 0.0148 0.0009 0.0138 0.2591 0.0151 0.2428
Untitled_2::N2 -0.0001 -0.0033 -0.0032 -0.0015 -0.0585 -0.0564
Untitled_2::H18 -0.0025 0.0013 0.0029 -0.0447 0.0233 0.0513
Untitled_2::H19 -0.0029 0.0008 -0.0049 -0.0518 0.0139 -0.0867
Untitled_2::H20 0.0043 0.0005 0.0032 0.0751 0.0094 0.0569
Untitled_2::H21 0.0002 0.0029 0.0036 0.0037 0.0511 0.0633
Untitled_2::H22 -0.0033 0.0003 -0.0035 -0.0584 0.0050 -0.0611
Untitled_2::H23 -0.0029 0.0012 0.0006 -0.0515 0.0204 0.0101
Untitled_2::O5 -0.0162 -0.0013 -0.0136 -0.2847 -0.0230 -0.2389
Untitled_2::O6 0.0012 0.0125 0.0238 0.0218 0.2191 0.4187
Untitled_2::C32 -0.0047 0.0007 -0.0046 -0.0826 0.0121 -0.0803
Untitled_2::H24 0.0008 0.0044 0.0007 0.0132 0.0770 0.0118
Untitled_2::C33 0.0001 -0.0001 0.0003 0.0021 -0.0018 0.0056
Untitled_2::H25 -0.0026 0.0024 -0.0019 -0.0463 0.0416 -0.0341
Untitled_2::C34 -0.0028 0.0021 -0.0021 -0.0491 0.0376 -0.0371
Untitled_2::C35 0.0066 0.0009 0.0050 0.1154 0.0153 0.0870
Untitled_2::H26 -0.0037 -0.0042 0.0009 -0.0651 -0.0733 0.0152
Untitled_2::C36 0.0024 -0.0024 0.0020 0.0426 -0.0427 0.0344
Untitled_2::H27 -0.0062 -0.0026 0.0002 -0.1082 -0.0456 0.0028
Untitled_2::C37 0.0045 -0.0057 -0.0008 0.0789 -0.1003 -0.0132
Untitled_2::O7 0.0042 0.0000 0.0069 0.0734 0.0004 0.1205
Untitled_2::C38 0.0007 -0.0072 -0.0013 0.0123 -0.1269 -0.0224
Untitled_2::H28 -0.0063 -0.0028 -0.0086 -0.1111 -0.0491 -0.1515
Untitled_2::C39 -0.0068 0.0017 0.0014 -0.1186 0.0303 0.0241
Untitled_2::H29 0.0034 0.0008 -0.0074 0.0598 0.0141 -0.1295
Untitled_2::C40 -0.0043 0.0009 0.0001 -0.0757 0.0154 0.0011
Untitled_2::C41 -0.0015 0.0031 0.0032 -0.0263 0.0539 0.0566
Untitled_2::H30 -0.0040 -0.0069 -0.0030 -0.0708 -0.1216 -0.0529
Untitled_2::C42 -0.0053 -0.0006 0.0027 -0.0931 -0.0112 0.0474
Untitled_2::H31 0.0001 0.0028 -0.0006 0.0015 0.0500 -0.0107
Untitled_2::C43 0.0062 0.0001 -0.0078 0.1084 0.0010 -0.1375
Untitled_3::C1 -0.0005 -0.0021 -0.0020 -0.0082 -0.0376 -0.0347
Untitled_3::H1 -0.0059 -0.0012 -0.0040 -0.1034 -0.0218 -0.0697
Untitled_3::C2 0.0047 -0.0015 0.0051 0.0826 -0.0260 0.0892
Untitled_3::C3 0.0007 0.0028 0.0035 0.0127 0.0487 0.0612
Untitled_3::C4 -0.0037 0.0034 0.0015 -0.0654 0.0592 0.0262
Untitled_3::H3 -0.0019 0.0005 -0.0017 -0.0333 0.0094 -0.0296
Untitled_3::C5 0.0059 0.0021 0.0064 0.1036 0.0370 0.1131
Untitled_3::C6 -0.0009 -0.0066 0.0001 -0.0154 -0.1165 0.0013
Untitled_3::H5 0.0075 -0.0048 -0.0039 0.1309 -0.0849 -0.0678
Untitled_3::C7 -0.0569 -0.0085 -0.0389 -0.9988 -0.1486 -0.6826
Untitled_3::C8 0.0116 0.0042 0.0730 0.2039 0.0739 1.2823 maximum gradient = 1.3005
Untitled_3::N1 0.0039 -0.0036 0.0013 0.0685 -0.0624 0.0228
Untitled_3::O1 0.0393 0.0184 0.0371 0.6900 0.3223 0.6519
Untitled_3::O2 -0.0102 -0.0028 -0.0502 -0.1788 -0.0489 -0.8809
Untitled_3::O3 -0.0059 0.0035 0.0020 -0.1028 0.0618 0.0345
Untitled_3::C9 -0.0008 0.0009 0.0020 -0.0135 0.0166 0.0344
Untitled_3::H6 0.0012 0.0028 -0.0024 0.0212 0.0489 -0.0414
Untitled_3::C10 0.0035 0.0032 0.0008 0.0610 0.0556 0.0132
Untitled_3::H7 0.0000 0.0039 -0.0041 0.0006 0.0688 -0.0719
Untitled_3::C11 0.0025 0.0016 -0.0008 0.0439 0.0281 -0.0143
Untitled_3::C12 0.0034 0.0043 0.0023 0.0599 0.0753 0.0401
Untitled_3::H9 0.0025 0.0069 -0.0013 0.0444 0.1215 -0.0223
Untitled_3::C13 0.0044 0.0029 0.0013 0.0771 0.0516 0.0232
Untitled_3::H10 0.0029 0.0080 -0.0011 0.0506 0.1405 -0.0190
Untitled_3::C14 -0.0041 0.0036 -0.0047 -0.0726 0.0625 -0.0821
Untitled_3::C15 -0.0048 -0.0030 -0.0002 -0.0836 -0.0534 -0.0027
Untitled_3::C16 0.0025 0.0087 -0.0070 0.0437 0.1531 -0.1230
Untitled_3::H11 0.0054 0.0017 -0.0075 0.0952 0.0293 -0.1318
Untitled_3::C17 0.0022 0.0010 -0.0032 0.0393 0.0180 -0.0555
Untitled_3::H12 -0.0001 0.0037 -0.0074 -0.0016 0.0644 -0.1298
Untitled_3::C18 -0.0072 -0.0022 0.0025 -0.1262 -0.0389 0.0433
Untitled_3::C19 -0.0055 0.0044 -0.0065 -0.0965 0.0764 -0.1149
Untitled_3::H13 -0.0089 0.0026 -0.0102 -0.1566 0.0463 -0.1794
Untitled_3::C20 0.0035 0.0070 -0.0016 0.0623 0.1227 -0.0276
Untitled_3::H14 -0.0040 -0.0020 -0.0112 -0.0701 -0.0352 -0.1967
Untitled_3::C21 -0.0070 0.0035 -0.0060 -0.1223 0.0609 -0.1047
Untitled_3::O4 0.0185 -0.0056 0.0114 0.3250 -0.0975 0.2009
Untitled_3::C22 -0.0080 0.0209 -0.0078 -0.1410 0.3669 -0.1377
Untitled_3::H15 0.0052 -0.0083 -0.0048 0.0913 -0.1462 -0.0837
Untitled_3::C23 -0.0096 0.0093 -0.0122 -0.1695 0.1641 -0.2148
Untitled_3::H16 -0.0047 -0.0230 0.0005 -0.0829 -0.4037 0.0082
Untitled_3::C24 -0.0079 -0.0169 -0.0006 -0.1393 -0.2967 -0.0106
Untitled_3::C25 0.0037 -0.0030 0.0022 0.0644 -0.0534 0.0395
Untitled_3::H17 0.0035 -0.0016 0.0164 0.0618 -0.0288 0.2887
Untitled_3::C26 0.0061 0.0105 0.0198 0.1065 0.1837 0.3475
Untitled_3::C27 0.0012 0.0012 0.0007 0.0219 0.0208 0.0123
Untitled_3::C28 -0.0049 0.0012 -0.0022 -0.0862 0.0209 -0.0386
Untitled_3::C29 -0.0006 -0.0012 -0.0017 -0.0102 -0.0205 -0.0307
Untitled_3::C30 0.0090 -0.0223 0.0076 0.1585 -0.3915 0.1326
Untitled_3::C31 0.0206 -0.0125 -0.0006 0.3620 -0.2197 -0.0107
Untitled_3::N2 -0.0211 -0.0005 -0.0141 -0.3703 -0.0094 -0.2478
Untitled_3::H18 0.0036 0.0011 0.0004 0.0625 0.0190 0.0065
Untitled_3::H19 0.0036 0.0036 -0.0010 0.0626 0.0625 -0.0171
Untitled_3::H20 0.0043 0.0035 -0.0044 0.0752 0.0617 -0.0775
Untitled_3::H21 -0.0029 0.0027 0.0022 -0.0503 0.0482 0.0380
Untitled_3::H22 0.0056 0.0014 0.0024 0.0986 0.0248 0.0414
Untitled_3::H23 0.0017 0.0041 0.0018 0.0298 0.0724 0.0322
Untitled_3::O5 -0.0037 0.0108 0.0071 -0.0642 0.1904 0.1248
Untitled_3::O6 -0.0310 -0.0052 -0.0075 -0.5447 -0.0920 -0.1325
Untitled_3::C32 -0.0148 0.0029 -0.0268 -0.2607 0.0504 -0.4700
Untitled_3::H24 -0.0032 0.0026 -0.0096 -0.0558 0.0455 -0.1683
Untitled_3::C33 -0.0099 -0.0082 0.0037 -0.1744 -0.1439 0.0649
Untitled_3::H25 -0.0118 0.0046 -0.0029 -0.2079 0.0808 -0.0505
Untitled_3::C34 0.0057 0.0075 0.0180 0.1004 0.1311 0.3169
Untitled_3::C35 0.0035 0.0276 -0.0012 0.0622 0.4849 -0.0205
Untitled_3::H26 0.0030 0.0152 0.0110 0.0526 0.2662 0.1937
Untitled_3::C36 0.0107 0.0051 -0.0493 0.1883 0.0896 -0.8662
Untitled_3::H27 -0.0190 -0.0054 -0.0061 -0.3341 -0.0950 -0.1070
Untitled_3::C37 -0.0128 -0.0155 0.0107 -0.2240 -0.2728 0.1884
Untitled_3::O7 0.0069 -0.0163 0.0104 0.1215 -0.2871 0.1825
Untitled_3::C38 -0.0099 0.0046 0.0056 -0.1744 0.0812 0.0984
Untitled_3::H28 0.0001 0.0089 -0.0016 0.0022 0.1565 -0.0273
Untitled_3::C39 -0.0114 -0.0105 0.0130 -0.2009 -0.1841 0.2277
Untitled_3::H29 -0.0030 0.0007 -0.0002 -0.0533 0.0120 -0.0042
Untitled_3::C40 -0.0004 -0.0004 0.0045 -0.0073 -0.0062 0.0796
Untitled_3::C41 -0.0011 -0.0177 0.0063 -0.0189 -0.3112 0.1113
Untitled_3::H30 -0.0113 0.0017 0.0003 -0.1992 0.0291 0.0048
Untitled_3::C42 0.0068 0.0083 -0.0031 0.1193 0.1465 -0.0549
Untitled_3::H31 -0.0045 -0.0033 -0.0032 -0.0783 -0.0580 -0.0563
Untitled_3::C43 -0.0041 -0.0068 -0.0146 -0.0722 -0.1200 -0.2557
Untitled_4::C1 -0.0062 -0.0073 -0.0014 -0.1090 -0.1278 -0.0252
Untitled_4::H1 0.0068 -0.0022 0.0002 0.1199 -0.0380 0.0030
Untitled_4::C2 -0.0082 -0.0026 0.0014 -0.1433 -0.0457 0.0250
Untitled_4::C3 -0.0004 0.0054 0.0021 -0.0070 0.0956 0.0366
Untitled_4::C4 -0.0035 0.0045 -0.0080 -0.0618 0.0796 -0.1402
Untitled_4::H3 -0.0104 0.0063 -0.0088 -0.1827 0.1101 -0.1544
Untitled_4::C5 -0.0010 0.0025 0.0013 -0.0176 0.0437 0.0228
Untitled_4::C6 0.0052 0.0009 0.0010 0.0919 0.0165 0.0167
Untitled_4::H5 0.0009 -0.0012 0.0085 0.0160 -0.0217 0.1499
Untitled_4::C7 -0.0085 0.0059 0.0044 -0.1499 0.1044 0.0779
Untitled_4::C8 -0.0198 0.0016 0.0122 -0.3480 0.0288 0.2146
Untitled_4::N1 -0.0006 0.0028 -0.0048 -0.0102 0.0495 -0.0839
Untitled_4::O1 0.0086 -0.0046 -0.0010 0.1519 -0.0816 -0.0182
Untitled_4::O2 0.0133 -0.0061 -0.0008 0.2343 -0.1077 -0.0133
Untitled_4::O3 -0.0014 0.0022 0.0035 -0.0251 0.0378 0.0620
Untitled_4::C9 0.0013 0.0011 0.0029 0.0226 0.0195 0.0516
Untitled_4::H6 0.0045 0.0022 -0.0006 0.0796 0.0378 -0.0097
Untitled_4::C10 0.0001 0.0016 0.0018 0.0026 0.0285 0.0324
Untitled_4::H7 -0.0006 0.0017 -0.0004 -0.0105 0.0307 -0.0071
Untitled_4::C11 -0.0006 -0.0003 0.0015 -0.0101 -0.0056 0.0261
Untitled_4::C12 0.0026 0.0000 0.0004 0.0458 0.0005 0.0072
Untitled_4::H9 0.0045 -0.0057 0.0020 0.0783 -0.0992 0.0347
Untitled_4::C13 0.0048 0.0006 0.0004 0.0838 0.0104 0.0063
Untitled_4::H10 0.0043 -0.0034 -0.0001 0.0761 -0.0589 -0.0023
Untitled_4::C14 0.0008 -0.0005 -0.0001 0.0140 -0.0091 -0.0016
Untitled_4::C15 -0.0018 -0.0031 0.0011 -0.0318 -0.0538 0.0185
Untitled_4::C16 -0.0010 0.0018 -0.0018 -0.0169 0.0312 -0.0314
Untitled_4::H11 -0.0006 -0.0002 0.0017 -0.0099 -0.0027 0.0294
Untitled_4::C17 0.0015 0.0013 -0.0017 0.0269 0.0229 -0.0304
Untitled_4::H12 -0.0018 0.0040 0.0030 -0.0323 0.0702 0.0521
Untitled_4::C18 0.0017 0.0019 0.0002 0.0303 0.0326 0.0027
Untitled_4::C19 0.0003 0.0040 0.0036 0.0045 0.0711 0.0641
Untitled_4::H13 -0.0002 0.0031 0.0009 -0.0035 0.0552 0.0166
Untitled_4::C20 0.0011 0.0015 0.0030 0.0196 0.0262 0.0535
Untitled_4::H14 0.0014 0.0003 0.0018 0.0244 0.0059 0.0315
Untitled_4::C21 0.0009 0.0042 0.0003 0.0156 0.0738 0.0052
Untitled_4::O4 -0.0016 0.0010 0.0040 -0.0278 0.0177 0.0706
Untitled_4::C22 0.0009 0.0018 -0.0011 0.0162 0.0308 -0.0186
Untitled_4::H15 0.0029 0.0036 0.0025 0.0508 0.0631 0.0441
Untitled_4::C23 0.0008 0.0011 0.0072 0.0149 0.0189 0.1262
Untitled_4::H16 0.0006 0.0031 0.0031 0.0104 0.0540 0.0545
Untitled_4::C24 0.0040 0.0001 0.0033 0.0700 0.0013 0.0582
Untitled_4::C25 -0.0018 0.0011 0.0028 -0.0316 0.0198 0.0487
Untitled_4::H17 -0.0054 -0.0013 0.0025 -0.0949 -0.0230 0.0431
Untitled_4::C26 -0.0031 -0.0019 0.0042 -0.0536 -0.0327 0.0730
Untitled_4::C27 0.0030 -0.0057 -0.0016 0.0525 -0.0993 -0.0281
Untitled_4::C28 0.0004 0.0051 -0.0019 0.0066 0.0894 -0.0327
Untitled_4::C29 -0.0052 -0.0019 0.0032 -0.0905 -0.0330 0.0554
Untitled_4::C30 -0.0014 -0.0003 -0.0140 -0.0240 -0.0052 -0.2452
Untitled_4::C31 -0.0003 0.0023 0.0056 -0.0059 0.0408 0.0991
Untitled_4::N2 0.0061 -0.0052 -0.0001 0.1069 -0.0921 -0.0010
Untitled_4::H18 0.0002 0.0074 -0.0003 0.0036 0.1299 -0.0048
Untitled_4::H19 0.0035 0.0080 0.0061 0.0616 0.1405 0.1064
Untitled_4::H20 0.0023 -0.0008 -0.0001 0.0396 -0.0145 -0.0017
Untitled_4::H21 0.0126 0.0093 -0.0006 0.2206 0.1641 -0.0101
Untitled_4::H22 0.0023 0.0027 0.0075 0.0407 0.0480 0.1313
Untitled_4::H23 -0.0030 -0.0043 0.0001 -0.0521 -0.0755 0.0011
Untitled_4::O5 -0.0018 -0.0062 0.0049 -0.0324 -0.1097 0.0867
Untitled_4::O6 -0.0011 0.0059 0.0073 -0.0201 0.1036 0.1283
Untitled_4::C32 -0.0010 -0.0050 0.0041 -0.0175 -0.0875 0.0724
Untitled_4::H24 -0.0007 0.0001 0.0029 -0.0117 0.0016 0.0507
Untitled_4::C33 -0.0013 0.0004 -0.0015 -0.0235 0.0071 -0.0260
Untitled_4::H25 -0.0019 -0.0058 -0.0017 -0.0326 -0.1011 -0.0297
Untitled_4::C34 -0.0059 0.0038 -0.0059 -0.1044 0.0675 -0.1035
Untitled_4::C35 0.0016 -0.0012 0.0027 0.0276 -0.0218 0.0480
Untitled_4::H26 -0.0020 0.0029 0.0045 -0.0348 0.0518 0.0797
Untitled_4::C36 -0.0053 0.0058 0.0051 -0.0937 0.1025 0.0890
Untitled_4::H27 -0.0007 0.0019 -0.0015 -0.0127 0.0333 -0.0261
Untitled_4::C37 -0.0099 0.0006 -0.0014 -0.1735 0.0099 -0.0243
Untitled_4::O7 0.0053 -0.0018 0.0082 0.0928 -0.0316 0.1436
Untitled_4::C38 0.0038 -0.0005 0.0025 0.0660 -0.0087 0.0430
Untitled_4::H28 0.0045 -0.0065 0.0070 0.0789 -0.1147 0.1238
Untitled_4::C39 0.0055 -0.0004 0.0042 0.0961 -0.0071 0.0733
Untitled_4::H29 -0.0011 -0.0013 0.0013 -0.0199 -0.0235 0.0223
Untitled_4::C40 0.0036 -0.0037 0.0080 0.0635 -0.0644 0.1397
Untitled_4::C41 -0.0003 -0.0044 -0.0037 -0.0061 -0.0767 -0.0645
Untitled_4::H30 -0.0013 0.0022 0.0048 -0.0225 0.0387 0.0844
Untitled_4::C42 -0.0004 -0.0041 -0.0038 -0.0078 -0.0715 -0.0662
Untitled_4::H31 -0.0024 -0.0069 -0.0029 -0.0426 -0.1209 -0.0504
Untitled_4::C43 -0.0034 -0.0082 0.0052 -0.0602 -0.1449 0.0919
Untitled_5::C1 0.0073 0.0033 -0.0023 0.1280 0.0582 -0.0405
Untitled_5::H1 0.0001 -0.0014 0.0063 0.0012 -0.0242 0.1099
Untitled_5::C2 0.0064 -0.0011 0.0017 0.1132 -0.0187 0.0295
Untitled_5::C3 0.0092 -0.0104 0.0111 0.1621 -0.1827 0.1958
Untitled_5::C4 0.0017 -0.0017 -0.0013 0.0304 -0.0307 -0.0225
Untitled_5::H3 -0.0005 0.0068 -0.0003 -0.0095 0.1200 -0.0050
Untitled_5::C5 -0.0052 -0.0017 -0.0014 -0.0918 -0.0291 -0.0244
Untitled_5::C6 -0.0001 -0.0017 -0.0050 -0.0010 -0.0296 -0.0872
Untitled_5::H5 0.0104 -0.0005 0.0083 0.1826 -0.0082 0.1466
Untitled_5::C7 0.0014 0.0047 -0.0190 0.0239 0.0832 -0.3336
Untitled_5::C8 0.0033 -0.0049 -0.0073 0.0575 -0.0863 -0.1278
Untitled_5::N1 0.0074 -0.0035 0.0038 0.1297 -0.0611 0.0675
Untitled_5::O1 0.0007 0.0083 -0.0076 0.0115 0.1450 -0.1337
Untitled_5::O2 0.0064 -0.0197 0.0119 0.1119 -0.3466 0.2095
Untitled_5::O3 0.0141 0.0083 0.0129 0.2480 0.1458 0.2270
Untitled_5::C9 0.0020 0.0048 0.0033 0.0355 0.0845 0.0571
Untitled_5::H6 0.0067 -0.0022 -0.0076 0.1168 -0.0388 -0.1330
Untitled_5::C10 0.0070 0.0016 -0.0004 0.1221 0.0289 -0.0066
Untitled_5::H7 0.0071 0.0013 -0.0010 0.1249 0.0231 -0.0168
Untitled_5::C11 0.0062 -0.0063 -0.0036 0.1084 -0.1100 -0.0632
Untitled_5::C12 0.0027 0.0041 -0.0010 0.0480 0.0718 -0.0175
Untitled_5::H9 -0.0021 0.0027 0.0059 -0.0361 0.0476 0.1030
Untitled_5::C13 -0.0027 -0.0043 -0.0029 -0.0474 -0.0753 -0.0517
Untitled_5::H10 0.0008 0.0018 0.0041 0.0141 0.0323 0.0723
Untitled_5::C14 0.0036 0.0019 0.0011 0.0634 0.0342 0.0195
Untitled_5::C15 -0.0009 0.0034 0.0004 -0.0155 0.0596 0.0075
Untitled_5::C16 0.0025 -0.0048 0.0019 0.0447 -0.0848 0.0334
Untitled_5::H11 0.0056 -0.0024 0.0097 0.0989 -0.0428 0.1695
Untitled_5::C17 -0.0011 0.0045 0.0005 -0.0196 0.0792 0.0084
Untitled_5::H12 0.0017 -0.0122 0.0011 0.0291 -0.2139 0.0201
Untitled_5::C18 0.0031 0.0020 -0.0129 0.0537 0.0357 -0.2268
Untitled_5::C19 -0.0029 0.0004 0.0073 -0.0516 0.0065 0.1279
Untitled_5::H13 -0.0033 0.0021 0.0031 -0.0583 0.0361 0.0549
Untitled_5::C20 0.0093 -0.0036 0.0028 0.1627 -0.0631 0.0498
Untitled_5::H14 0.0042 -0.0009 0.0038 0.0735 -0.0157 0.0668
Untitled_5::C21 0.0069 -0.0071 -0.0050 0.1212 -0.1254 -0.0883
Untitled_5::O4 -0.0073 0.0019 -0.0065 -0.1274 0.0337 -0.1149
Untitled_5::C22 0.0056 0.0171 -0.0088 0.0978 0.3003 -0.1546
Untitled_5::H15 0.0035 0.0036 -0.0003 0.0606 0.0638 -0.0046
Untitled_5::C23 -0.0034 -0.0101 0.0014 -0.0601 -0.1771 0.0237
Untitled_5::H16 -0.0012 0.0008 -0.0003 -0.0211 0.0142 -0.0049
Untitled_5::C24 0.0050 -0.0016 0.0076 0.0879 -0.0273 0.1341
Untitled_5::C25 -0.0029 -0.0044 0.0047 -0.0508 -0.0779 0.0818
Untitled_5::H17 0.0021 0.0085 -0.0032 0.0372 0.1499 -0.0554
Untitled_5::C26 0.0038 0.0041 -0.0055 0.0664 0.0718 -0.0958
Untitled_5::C27 -0.0008 -0.0046 -0.0016 -0.0144 -0.0813 -0.0276
Untitled_5::C28 0.0037 0.0014 -0.0003 0.0644 0.0253 -0.0053
Untitled_5::C29 0.0011 -0.0047 -0.0041 0.0192 -0.0829 -0.0720
Untitled_5::C30 -0.0022 -0.0128 -0.0055 -0.0385 -0.2255 -0.0958
Untitled_5::C31 -0.0053 -0.0003 0.0016 -0.0933 -0.0058 0.0285
Untitled_5::N2 0.0049 -0.0016 -0.0004 0.0862 -0.0289 -0.0069
Untitled_5::H18 -0.0056 -0.0013 -0.0036 -0.0983 -0.0236 -0.0632
Untitled_5::H19 -0.0007 0.0023 0.0027 -0.0114 0.0410 0.0469
Untitled_5::H20 0.0029 0.0031 -0.0026 0.0509 0.0547 -0.0457
Untitled_5::H21 0.0004 -0.0007 0.0021 0.0064 -0.0119 0.0375
Untitled_5::H22 -0.0036 0.0037 0.0048 -0.0624 0.0641 0.0846
Untitled_5::H23 0.0022 0.0005 0.0043 0.0391 0.0084 0.0760
Untitled_5::O5 0.0022 -0.0034 -0.0018 0.0393 -0.0600 -0.0309
Untitled_5::O6 0.0062 0.0101 0.0047 0.1093 0.1767 0.0826
Untitled_5::C32 -0.0009 0.0022 0.0016 -0.0156 0.0385 0.0275
Untitled_5::H24 -0.0048 0.0042 -0.0036 -0.0847 0.0746 -0.0630
Untitled_5::C33 -0.0016 -0.0008 0.0057 -0.0277 -0.0137 0.1008
Untitled_5::H25 -0.0038 -0.0004 -0.0011 -0.0660 -0.0068 -0.0199
Untitled_5::C34 -0.0011 0.0009 0.0002 -0.0202 0.0167 0.0041
Untitled_5::C35 0.0069 0.0031 0.0037 0.1218 0.0544 0.0642
Untitled_5::H26 0.0010 -0.0006 -0.0001 0.0183 -0.0102 -0.0026
Untitled_5::C36 0.0025 -0.0025 0.0053 0.0444 -0.0444 0.0938
Untitled_5::H27 -0.0013 -0.0018 0.0046 -0.0228 -0.0325 0.0800
Untitled_5::C37 0.0059 -0.0030 0.0080 0.1038 -0.0529 0.1412
Untitled_5::O7 -0.0020 0.0006 -0.0035 -0.0353 0.0113 -0.0609
Untitled_5::C38 -0.0071 -0.0060 0.0030 -0.1244 -0.1058 0.0529
Untitled_5::H28 0.0017 0.0014 -0.0096 0.0295 0.0246 -0.1680
Untitled_5::C39 -0.0005 -0.0064 -0.0026 -0.0087 -0.1121 -0.0449
Untitled_5::H29 -0.0003 -0.0087 0.0025 -0.0055 -0.1530 0.0437
Untitled_5::C40 -0.0033 0.0048 -0.0024 -0.0573 0.0836 -0.0414
Untitled_5::C41 0.0017 -0.0079 -0.0024 0.0297 -0.1381 -0.0414
Untitled_5::H30 0.0046 -0.0047 0.0055 0.0805 -0.0834 0.0972
Untitled_5::C42 -0.0024 0.0001 0.0006 -0.0413 0.0015 0.0110
Untitled_5::H31 0.0026 0.0005 0.0035 0.0454 0.0087 0.0620
Untitled_5::C43 0.0049 0.0061 0.0009 0.0869 0.1077 0.0149
Untitled_6::C1 -0.0041 -0.0022 0.0097 -0.0717 -0.0381 0.1702
Untitled_6::H1 0.0035 0.0022 -0.0032 0.0619 0.0392 -0.0565
Untitled_6::C2 0.0165 0.0091 0.0045 0.2902 0.1601 0.0799
Untitled_6::C3 -0.0035 -0.0038 -0.0081 -0.0619 -0.0660 -0.1427
Untitled_6::C4 0.0017 -0.0096 -0.0047 0.0306 -0.1686 -0.0819
Untitled_6::H3 0.0061 0.0064 0.0008 0.1071 0.1125 0.0136
Untitled_6::C5 0.0014 -0.0035 -0.0028 0.0244 -0.0619 -0.0494
Untitled_6::C6 0.0013 0.0000 0.0061 0.0227 0.0003 0.1080
Untitled_6::H5 0.0032 0.0050 0.0050 0.0559 0.0881 0.0877
Untitled_6::C7 0.0017 0.0013 0.0130 0.0295 0.0232 0.2283
Untitled_6::C8 0.0028 -0.0091 -0.0210 0.0484 -0.1597 -0.3686
Untitled_6::N1 -0.0100 0.0079 -0.0026 -0.1758 0.1380 -0.0450
Untitled_6::O1 0.0056 -0.0083 -0.0112 0.0985 -0.1451 -0.1973
Untitled_6::O2 -0.0015 0.0085 0.0173 -0.0269 0.1495 0.3031
Untitled_6::O3 0.0003 0.0046 0.0012 0.0046 0.0801 0.0213
Untitled_6::C9 -0.0001 -0.0044 -0.0001 -0.0026 -0.0770 -0.0019
Untitled_6::H6 0.0022 -0.0028 -0.0016 0.0394 -0.0491 -0.0273
Untitled_6::C10 0.0018 -0.0005 0.0020 0.0318 -0.0095 0.0354
Untitled_6::H7 0.0012 -0.0034 -0.0003 0.0215 -0.0598 -0.0057
Untitled_6::C11 0.0049 0.0003 -0.0010 0.0862 0.0054 -0.0170
Untitled_6::C12 -0.0002 -0.0005 0.0018 -0.0033 -0.0081 0.0313
Untitled_6::H9 0.0003 0.0017 0.0008 0.0050 0.0291 0.0143
Untitled_6::C13 0.0029 0.0005 0.0001 0.0502 0.0081 0.0010
Untitled_6::H10 0.0002 -0.0030 -0.0010 0.0036 -0.0526 -0.0175
Untitled_6::C14 0.0017 -0.0018 -0.0022 0.0292 -0.0321 -0.0387
Untitled_6::C15 -0.0030 -0.0044 0.0074 -0.0527 -0.0770 0.1292
Untitled_6::C16 -0.0005 -0.0015 0.0002 -0.0091 -0.0260 0.0027
Untitled_6::H11 -0.0015 0.0057 -0.0018 -0.0257 0.0994 -0.0324
Untitled_6::C17 0.0002 -0.0005 -0.0039 0.0037 -0.0096 -0.0694
Untitled_6::H12 0.0056 0.0015 -0.0028 0.0989 0.0255 -0.0488
Untitled_6::C18 0.0006 0.0027 -0.0046 0.0107 0.0469 -0.0808
Untitled_6::C19 -0.0013 -0.0029 -0.0035 -0.0236 -0.0509 -0.0611
Untitled_6::H13 0.0024 -0.0045 -0.0026 0.0418 -0.0794 -0.0459
Untitled_6::C20 -0.0014 0.0004 -0.0010 -0.0251 0.0062 -0.0180
Untitled_6::H14 0.0071 0.0009 -0.0013 0.1247 0.0163 -0.0235
Untitled_6::C21 -0.0008 -0.0016 -0.0028 -0.0137 -0.0282 -0.0494
Untitled_6::O4 0.0002 0.0033 -0.0015 0.0040 0.0586 -0.0262
Untitled_6::C22 0.0068 -0.0021 0.0010 0.1200 -0.0362 0.0182
Untitled_6::H15 0.0019 0.0037 -0.0021 0.0331 0.0648 -0.0369
Untitled_6::C23 0.0043 0.0001 -0.0015 0.0757 0.0011 -0.0257
Untitled_6::H16 0.0014 0.0010 -0.0009 0.0252 0.0183 -0.0150
Untitled_6::C24 0.0004 -0.0024 0.0060 0.0063 -0.0427 0.1055
Untitled_6::C25 -0.0042 0.0018 0.0069 -0.0732 0.0311 0.1212
Untitled_6::H17 0.0046 -0.0041 -0.0003 0.0812 -0.0724 -0.0057
Untitled_6::C26 -0.0056 0.0077 0.0014 -0.0987 0.1354 0.0247
Untitled_6::C27 -0.0005 0.0056 -0.0032 -0.0084 0.0979 -0.0562
Untitled_6::C28 0.0001 0.0015 0.0001 0.0016 0.0266 0.0024
Untitled_6::C29 -0.0043 -0.0019 -0.0006 -0.0762 -0.0330 -0.0101
Untitled_6::C30 -0.0041 0.0101 0.0086 -0.0719 0.1774 0.1507
Untitled_6::C31 -0.0022 0.0086 -0.0037 -0.0381 0.1504 -0.0641
Untitled_6::N2 -0.0029 0.0029 0.0004 -0.0502 0.0508 0.0072
Untitled_6::H18 -0.0002 0.0057 -0.0008 -0.0034 0.1006 -0.0138
Untitled_6::H19 -0.0080 0.0029 -0.0019 -0.1406 0.0506 -0.0328
Untitled_6::H20 -0.0022 0.0013 -0.0031 -0.0383 0.0225 -0.0541
Untitled_6::H21 -0.0020 -0.0021 -0.0016 -0.0354 -0.0370 -0.0281
Untitled_6::H22 -0.0006 -0.0021 0.0027 -0.0113 -0.0366 0.0470
Untitled_6::H23 -0.0040 -0.0031 -0.0043 -0.0696 -0.0550 -0.0756
Untitled_6::O5 0.0041 -0.0033 0.0053 0.0719 -0.0572 0.0938
Untitled_6::O6 0.0108 -0.0042 -0.0102 0.1900 -0.0730 -0.1790
Untitled_6::C32 -0.0006 -0.0052 0.0020 -0.0106 -0.0912 0.0356
Untitled_6::H24 -0.0014 0.0024 0.0076 -0.0252 0.0418 0.1341
Untitled_6::C33 0.0014 -0.0057 -0.0006 0.0246 -0.0997 -0.0105
Untitled_6::H25 -0.0066 -0.0031 0.0036 -0.1165 -0.0546 0.0637
Untitled_6::C34 -0.0040 -0.0095 -0.0048 -0.0697 -0.1664 -0.0847
Untitled_6::C35 -0.0029 0.0013 0.0164 -0.0516 0.0231 0.2881
Untitled_6::H26 -0.0047 0.0049 0.0051 -0.0821 0.0854 0.0889
Untitled_6::C36 0.0026 0.0018 0.0081 0.0461 0.0319 0.1415
Untitled_6::H27 -0.0036 -0.0049 0.0047 -0.0627 -0.0869 0.0825
Untitled_6::C37 -0.0044 0.0021 0.0065 -0.0770 0.0368 0.1142
Untitled_6::O7 -0.0024 0.0040 -0.0082 -0.0420 0.0703 -0.1443
Untitled_6::C38 0.0016 -0.0077 -0.0205 0.0288 -0.1358 -0.3607
Untitled_6::H28 0.0003 0.0084 -0.0008 0.0045 0.1481 -0.0132
Untitled_6::C39 0.0070 -0.0185 0.0097 0.1223 -0.3243 0.1700
Untitled_6::H29 0.0027 -0.0067 0.0050 0.0482 -0.1179 0.0884
Untitled_6::C40 -0.0119 0.0017 -0.0224 -0.2084 0.0304 -0.3931
Untitled_6::C41 0.0095 0.0087 -0.0223 0.1673 0.1520 -0.3909
Untitled_6::H30 0.0058 -0.0052 0.0117 0.1019 -0.0922 0.2049
Untitled_6::C42 0.0040 0.0167 -0.0213 0.0702 0.2925 -0.3744
Untitled_6::H31 0.0113 -0.0098 0.0102 0.1993 -0.1713 0.1791
Untitled_6::C43 0.0105 -0.0146 0.0074 0.1837 -0.2556 0.1294
H_head 0.0052 0.0051 0.0041 0.0921 0.0896 0.0728
H_tail -0.0115 0.0037 -0.0080 -0.2022 0.0654 -0.1405
Atomic partial charges (electron charges):
Atom s p d total
----- -------- -------- -------- --------
Untitled_1::C1 0.700 1.525 0.039 2.265
Untitled_1::H1 0.165 0.002 0.000 0.168
Untitled_1::C2 0.703 1.545 0.040 2.288
Untitled_1::C3 0.701 1.507 0.034 2.242
Untitled_1::C4 0.695 1.499 0.032 2.225
Untitled_1::H3 0.163 0.002 0.000 0.165
Untitled_1::C5 0.689 1.451 0.056 2.196
Untitled_1::C6 0.698 1.505 0.032 2.235
Untitled_1::H5 0.165 0.002 0.000 0.167
Untitled_1::C7 0.699 1.450 0.092 2.240
Untitled_1::C8 0.697 1.432 0.088 2.217
Untitled_1::N1 0.962 2.218 0.030 3.211
Untitled_1::O1 1.276 2.892 0.024 4.192
Untitled_1::O2 1.282 2.867 0.024 4.173
Untitled_1::O3 1.248 2.925 0.023 4.196
Untitled_1::C9 0.691 1.459 0.056 2.205
Untitled_1::H6 0.166 0.002 0.000 0.168
Untitled_1::C10 0.693 1.507 0.032 2.232
Untitled_1::H7 0.164 0.002 0.000 0.166
Untitled_1::C11 0.694 1.488 0.033 2.215
Untitled_1::C12 0.695 1.518 0.033 2.246
Untitled_1::H9 0.165 0.002 0.000 0.167
Untitled_1::C13 0.698 1.499 0.034 2.232
Untitled_1::H10 0.166 0.002 0.000 0.169
Untitled_1::C14 0.691 1.482 0.036 2.209
Untitled_1::C15 0.658 1.451 0.038 2.146
Untitled_1::C16 0.695 1.476 0.037 2.208
Untitled_1::H11 0.165 0.002 0.000 0.167
Untitled_1::C17 0.698 1.502 0.034 2.234
Untitled_1::H12 0.167 0.002 0.000 0.169
Untitled_1::C18 0.700 1.508 0.033 2.240
Untitled_1::C19 0.696 1.496 0.033 2.226
Untitled_1::H13 0.165 0.002 0.000 0.168
Untitled_1::C20 0.695 1.500 0.033 2.228
Untitled_1::H14 0.167 0.002 0.000 0.170
Untitled_1::C21 0.684 1.452 0.054 2.190
Untitled_1::O4 1.240 2.938 0.021 4.200
Untitled_1::C22 0.693 1.447 0.059 2.198
Untitled_1::H15 0.167 0.002 0.000 0.169
Untitled_1::C23 0.697 1.532 0.033 2.262
Untitled_1::H16 0.166 0.002 0.000 0.168
Untitled_1::C24 0.698 1.491 0.035 2.224
Untitled_1::C25 0.675 1.476 0.034 2.185
Untitled_1::H17 0.172 0.003 0.000 0.175
Untitled_1::C26 0.687 1.518 0.038 2.243
Untitled_1::C27 0.697 1.519 0.038 2.254
Untitled_1::C28 0.674 1.501 0.025 2.201
Untitled_1::C29 0.677 1.503 0.026 2.207
Untitled_1::C30 0.674 1.428 0.063 2.165
Untitled_1::C31 0.692 1.432 0.086 2.210
Untitled_1::N2 0.960 2.213 0.031 3.203
Untitled_1::H18 0.164 0.002 0.000 0.167
Untitled_1::H19 0.166 0.002 0.000 0.168
Untitled_1::H20 0.165 0.002 0.000 0.168
Untitled_1::H21 0.167 0.002 0.000 0.169
Untitled_1::H22 0.165 0.002 0.000 0.168
Untitled_1::H23 0.165 0.002 0.000 0.167
Untitled_1::O5 1.273 2.877 0.022 4.173
Untitled_1::O6 1.247 2.907 0.021 4.176
Untitled_1::C32 0.682 1.463 0.045 2.190
Untitled_1::H24 0.164 0.002 0.000 0.166
Untitled_1::C33 0.693 1.494 0.031 2.218
Untitled_1::H25 0.162 0.002 0.000 0.164
Untitled_1::C34 0.696 1.495 0.032 2.223
Untitled_1::C35 0.692 1.496 0.032 2.220
Untitled_1::H26 0.165 0.002 0.000 0.167
Untitled_1::C36 0.697 1.504 0.033 2.234
Untitled_1::H27 0.165 0.002 0.000 0.168
Untitled_1::C37 0.685 1.458 0.054 2.197
Untitled_1::O7 1.245 2.915 0.021 4.180
Untitled_1::C38 0.690 1.452 0.055 2.196
Untitled_1::H28 0.167 0.002 0.000 0.169
Untitled_1::C39 0.699 1.522 0.032 2.253
Untitled_1::H29 0.165 0.003 0.000 0.167
Untitled_1::C40 0.697 1.496 0.034 2.226
Untitled_1::C41 0.697 1.515 0.032 2.244
Untitled_1::H30 0.168 0.002 0.000 0.170
Untitled_1::C42 0.698 1.493 0.034 2.225
Untitled_1::H31 0.167 0.002 0.000 0.169
Untitled_1::C43 0.694 1.500 0.033 2.227
Untitled_2::C1 0.706 1.537 0.041 2.284
Untitled_2::H1 0.164 0.002 0.000 0.167
Untitled_2::C2 0.696 1.533 0.039 2.268
Untitled_2::C3 0.695 1.485 0.033 2.213
Untitled_2::C4 0.697 1.531 0.033 2.262
Untitled_2::H3 0.166 0.003 0.000 0.169
Untitled_2::C5 0.686 1.440 0.056 2.181
Untitled_2::C6 0.691 1.486 0.030 2.207
Untitled_2::H5 0.164 0.002 0.000 0.166
Untitled_2::C7 0.696 1.422 0.088 2.206
Untitled_2::C8 0.698 1.448 0.090 2.236
Untitled_2::N1 0.963 2.225 0.031 3.219
Untitled_2::O1 1.276 2.879 0.023 4.178
Untitled_2::O2 1.276 2.882 0.023 4.181
Untitled_2::O3 1.245 2.918 0.021 4.185
Untitled_2::C9 0.683 1.445 0.053 2.181
Untitled_2::H6 0.165 0.002 0.000 0.168
Untitled_2::C10 0.695 1.502 0.032 2.229
Untitled_2::H7 0.167 0.002 0.000 0.169
Untitled_2::C11 0.695 1.489 0.033 2.217
Untitled_2::C12 0.698 1.511 0.033 2.242
Untitled_2::H9 0.166 0.002 0.000 0.168
Untitled_2::C13 0.698 1.501 0.034 2.233
Untitled_2::H10 0.167 0.002 0.000 0.169
Untitled_2::C14 0.692 1.465 0.036 2.193
Untitled_2::C15 0.655 1.432 0.036 2.123
Untitled_2::C16 0.688 1.461 0.035 2.184
Untitled_2::H11 0.163 0.002 0.000 0.166
Untitled_2::C17 0.697 1.486 0.033 2.216
Untitled_2::H12 0.167 0.002 0.000 0.169
Untitled_2::C18 0.697 1.498 0.032 2.227
Untitled_2::C19 0.694 1.485 0.032 2.211
Untitled_2::H13 0.166 0.002 0.000 0.168
Untitled_2::C20 0.695 1.495 0.032 2.222
Untitled_2::H14 0.164 0.002 0.000 0.166
Untitled_2::C21 0.685 1.449 0.054 2.188
Untitled_2::O4 1.244 2.910 0.020 4.174
Untitled_2::C22 0.688 1.438 0.054 2.179
Untitled_2::H15 0.164 0.002 0.000 0.166
Untitled_2::C23 0.698 1.514 0.032 2.244
Untitled_2::H16 0.168 0.003 0.000 0.171
Untitled_2::C24 0.696 1.492 0.034 2.222
Untitled_2::C25 0.699 1.507 0.032 2.238
Untitled_2::H17 0.163 0.002 0.000 0.166
Untitled_2::C26 0.699 1.519 0.039 2.257
Untitled_2::C27 0.698 1.531 0.039 2.268
Untitled_2::C28 0.677 1.513 0.026 2.217
Untitled_2::C29 0.681 1.515 0.027 2.223
Untitled_2::C30 0.696 1.434 0.088 2.218
Untitled_2::C31 0.696 1.435 0.089 2.220
Untitled_2::N2 0.962 2.221 0.031 3.214
Untitled_2::H18 0.166 0.002 0.000 0.168
Untitled_2::H19 0.166 0.002 0.000 0.168
Untitled_2::H20 0.167 0.002 0.000 0.169
Untitled_2::H21 0.167 0.002 0.000 0.169
Untitled_2::H22 0.170 0.002 0.000 0.172
Untitled_2::H23 0.166 0.002 0.000 0.169
Untitled_2::O5 1.278 2.875 0.023 4.177
Untitled_2::O6 1.275 2.882 0.022 4.180
Untitled_2::C32 0.680 1.481 0.045 2.205
Untitled_2::H24 0.165 0.002 0.000 0.167
Untitled_2::C33 0.697 1.505 0.033 2.234
Untitled_2::H25 0.166 0.003 0.000 0.169
Untitled_2::C34 0.694 1.513 0.033 2.240
Untitled_2::C35 0.696 1.505 0.033 2.234
Untitled_2::H26 0.166 0.002 0.000 0.168
Untitled_2::C36 0.698 1.522 0.033 2.253
Untitled_2::H27 0.167 0.002 0.000 0.170
Untitled_2::C37 0.691 1.458 0.055 2.204
Untitled_2::O7 1.246 2.918 0.022 4.186
Untitled_2::C38 0.692 1.479 0.058 2.229
Untitled_2::H28 0.166 0.003 0.000 0.169
Untitled_2::C39 0.700 1.514 0.034 2.247
Untitled_2::H29 0.166 0.002 0.000 0.168
Untitled_2::C40 0.695 1.510 0.033 2.238
Untitled_2::C41 0.702 1.524 0.034 2.260
Untitled_2::H30 0.168 0.002 0.000 0.171
Untitled_2::C42 0.699 1.512 0.033 2.244
Untitled_2::H31 0.165 0.003 0.000 0.168
Untitled_2::C43 0.682 1.476 0.046 2.204
Untitled_3::C1 0.700 1.521 0.039 2.260
Untitled_3::H1 0.163 0.002 0.000 0.165
Untitled_3::C2 0.703 1.550 0.041 2.294
Untitled_3::C3 0.701 1.509 0.035 2.245
Untitled_3::C4 0.695 1.503 0.032 2.230
Untitled_3::H3 0.162 0.002 0.000 0.164
Untitled_3::C5 0.693 1.447 0.057 2.197
Untitled_3::C6 0.703 1.518 0.034 2.254
Untitled_3::H5 0.167 0.003 0.000 0.169
Untitled_3::C7 0.699 1.454 0.090 2.243
Untitled_3::C8 0.695 1.432 0.087 2.214
Untitled_3::N1 0.965 2.241 0.033 3.238
Untitled_3::O1 1.276 2.884 0.022 4.182
Untitled_3::O2 1.278 2.863 0.022 4.163
Untitled_3::O3 1.256 2.898 0.022 4.176
Untitled_3::C9 0.693 1.463 0.055 2.212
Untitled_3::H6 0.166 0.002 0.000 0.168
Untitled_3::C10 0.698 1.510 0.033 2.241
Untitled_3::H7 0.166 0.002 0.000 0.168
Untitled_3::C11 0.697 1.496 0.033 2.225
Untitled_3::C12 0.704 1.529 0.034 2.267
Untitled_3::H9 0.165 0.003 0.000 0.168
Untitled_3::C13 0.697 1.505 0.034 2.236
Untitled_3::H10 0.167 0.002 0.000 0.169
Untitled_3::C14 0.695 1.472 0.037 2.203
Untitled_3::C15 0.657 1.441 0.037 2.135
Untitled_3::C16 0.692 1.464 0.036 2.193
Untitled_3::H11 0.167 0.002 0.000 0.169
Untitled_3::C17 0.699 1.497 0.033 2.229
Untitled_3::H12 0.165 0.002 0.000 0.168
Untitled_3::C18 0.698 1.503 0.033 2.233
Untitled_3::C19 0.694 1.490 0.032 2.217
Untitled_3::H13 0.167 0.002 0.000 0.169
Untitled_3::C20 0.697 1.502 0.032 2.232
Untitled_3::H14 0.164 0.002 0.000 0.166
Untitled_3::C21 0.684 1.450 0.052 2.186
Untitled_3::O4 1.248 2.906 0.020 4.175
Untitled_3::C22 0.689 1.445 0.056 2.189
Untitled_3::H15 0.162 0.002 0.000 0.164
Untitled_3::C23 0.693 1.493 0.030 2.216
Untitled_3::H16 0.163 0.003 0.000 0.166
Untitled_3::C24 0.698 1.481 0.033 2.212
Untitled_3::C25 0.700 1.530 0.034 2.263
Untitled_3::H17 0.164 0.003 0.000 0.167
Untitled_3::C26 0.697 1.539 0.042 2.278
Untitled_3::C27 0.690 1.520 0.037 2.247
Untitled_3::C28 0.675 1.502 0.026 2.203
Untitled_3::C29 0.674 1.502 0.025 2.201
Untitled_3::C30 0.698 1.495 0.051 2.243
Untitled_3::C31 0.697 1.413 0.084 2.195
Untitled_3::N2 0.967 2.198 0.032 3.197
Untitled_3::H18 0.164 0.002 0.000 0.166
Untitled_3::H19 0.165 0.002 0.000 0.167
Untitled_3::H20 0.167 0.002 0.000 0.170
Untitled_3::H21 0.166 0.002 0.000 0.168
Untitled_3::H22 0.164 0.002 0.000 0.167
Untitled_3::H23 0.165 0.002 0.000 0.167
Untitled_3::O5 1.278 2.878 0.024 4.180
Untitled_3::O6 1.290 2.807 0.021 4.118
Untitled_3::C32 0.683 1.459 0.045 2.187
Untitled_3::H24 0.167 0.003 0.000 0.169
Untitled_3::C33 0.670 1.462 0.035 2.168
Untitled_3::H25 0.163 0.002 0.000 0.166
Untitled_3::C34 0.699 1.483 0.029 2.211
Untitled_3::C35 0.697 1.493 0.033 2.223
Untitled_3::H26 0.167 0.002 0.000 0.169
Untitled_3::C36 0.678 1.447 0.031 2.155
Untitled_3::H27 0.165 0.002 0.000 0.167
Untitled_3::C37 0.698 1.464 0.077 2.239
Untitled_3::O7 1.273 2.870 0.020 4.163
Untitled_3::C38 0.690 1.449 0.052 2.191
Untitled_3::H28 0.165 0.003 0.000 0.168
Untitled_3::C39 0.699 1.512 0.034 2.244
Untitled_3::H29 0.165 0.002 0.000 0.168
Untitled_3::C40 0.697 1.506 0.032 2.236
Untitled_3::C41 0.701 1.517 0.033 2.251
Untitled_3::H30 0.166 0.002 0.000 0.168
Untitled_3::C42 0.696 1.505 0.033 2.233
Untitled_3::H31 0.163 0.002 0.000 0.165
Untitled_3::C43 0.683 1.477 0.046 2.206
Untitled_4::C1 0.705 1.539 0.041 2.286
Untitled_4::H1 0.164 0.002 0.000 0.166
Untitled_4::C2 0.697 1.524 0.038 2.259
Untitled_4::C3 0.696 1.486 0.033 2.215
Untitled_4::C4 0.702 1.525 0.034 2.262
Untitled_4::H3 0.163 0.002 0.000 0.166
Untitled_4::C5 0.694 1.452 0.057 2.204
Untitled_4::C6 0.695 1.493 0.031 2.219
Untitled_4::H5 0.162 0.002 0.000 0.164
Untitled_4::C7 0.697 1.430 0.089 2.216
Untitled_4::C8 0.698 1.456 0.091 2.246
Untitled_4::N1 0.965 2.214 0.030 3.209
Untitled_4::O1 1.278 2.879 0.024 4.181
Untitled_4::O2 1.281 2.874 0.024 4.179
Untitled_4::O3 1.251 2.923 0.023 4.197
Untitled_4::C9 0.694 1.472 0.057 2.222
Untitled_4::H6 0.164 0.002 0.000 0.167
Untitled_4::C10 0.700 1.521 0.034 2.255
Untitled_4::H7 0.164 0.002 0.000 0.167
Untitled_4::C11 0.701 1.505 0.034 2.240
Untitled_4::C12 0.696 1.515 0.033 2.245
Untitled_4::H9 0.165 0.002 0.000 0.167
Untitled_4::C13 0.697 1.501 0.034 2.232
Untitled_4::H10 0.166 0.002 0.000 0.168
Untitled_4::C14 0.697 1.487 0.038 2.222
Untitled_4::C15 0.661 1.477 0.040 2.178
Untitled_4::C16 0.695 1.485 0.037 2.217
Untitled_4::H11 0.165 0.002 0.000 0.168
Untitled_4::C17 0.699 1.499 0.034 2.231
Untitled_4::H12 0.166 0.002 0.000 0.168
Untitled_4::C18 0.702 1.517 0.034 2.252
Untitled_4::C19 0.696 1.496 0.033 2.226
Untitled_4::H13 0.166 0.002 0.000 0.168
Untitled_4::C20 0.697 1.507 0.033 2.237
Untitled_4::H14 0.164 0.002 0.000 0.167
Untitled_4::C21 0.693 1.457 0.055 2.204
Untitled_4::O4 1.252 2.905 0.021 4.178
Untitled_4::C22 0.693 1.440 0.055 2.188
Untitled_4::H15 0.164 0.002 0.000 0.167
Untitled_4::C23 0.701 1.503 0.033 2.237
Untitled_4::H16 0.165 0.002 0.000 0.168
Untitled_4::C24 0.697 1.501 0.034 2.232
Untitled_4::C25 0.697 1.501 0.032 2.230
Untitled_4::H17 0.161 0.002 0.000 0.164
Untitled_4::C26 0.699 1.518 0.039 2.255
Untitled_4::C27 0.701 1.534 0.039 2.274
Untitled_4::C28 0.684 1.526 0.028 2.238
Untitled_4::C29 0.678 1.523 0.026 2.227
Untitled_4::C30 0.697 1.437 0.089 2.224
Untitled_4::C31 0.699 1.446 0.090 2.235
Untitled_4::N2 0.964 2.229 0.032 3.225
Untitled_4::H18 0.165 0.002 0.000 0.168
Untitled_4::H19 0.173 0.003 0.000 0.176
Untitled_4::H20 0.167 0.002 0.000 0.170
Untitled_4::H21 0.170 0.002 0.000 0.173
Untitled_4::H22 0.165 0.002 0.000 0.167
Untitled_4::H23 0.164 0.003 0.000 0.166
Untitled_4::O5 1.274 2.885 0.023 4.182
Untitled_4::O6 1.277 2.880 0.023 4.180
Untitled_4::C32 0.683 1.485 0.046 2.213
Untitled_4::H24 0.166 0.002 0.000 0.169
Untitled_4::C33 0.697 1.509 0.033 2.239
Untitled_4::H25 0.165 0.002 0.000 0.168
Untitled_4::C34 0.696 1.517 0.033 2.246
Untitled_4::C35 0.696 1.507 0.033 2.237
Untitled_4::H26 0.165 0.002 0.000 0.167
Untitled_4::C36 0.699 1.514 0.033 2.245
Untitled_4::H27 0.165 0.002 0.000 0.167
Untitled_4::C37 0.689 1.471 0.059 2.219
Untitled_4::O7 1.244 2.946 0.023 4.214
Untitled_4::C38 0.690 1.468 0.058 2.216
Untitled_4::H28 0.165 0.003 0.000 0.168
Untitled_4::C39 0.700 1.516 0.033 2.249
Untitled_4::H29 0.165 0.002 0.000 0.168
Untitled_4::C40 0.700 1.517 0.034 2.250
Untitled_4::C41 0.697 1.518 0.034 2.248
Untitled_4::H30 0.166 0.002 0.000 0.168
Untitled_4::C42 0.700 1.520 0.034 2.253
Untitled_4::H31 0.166 0.003 0.000 0.169
Untitled_4::C43 0.685 1.500 0.048 2.232
Untitled_5::C1 0.707 1.548 0.042 2.296
Untitled_5::H1 0.163 0.002 0.000 0.165
Untitled_5::C2 0.690 1.516 0.037 2.243
Untitled_5::C3 0.692 1.467 0.032 2.190
Untitled_5::C4 0.704 1.529 0.034 2.267
Untitled_5::H3 0.163 0.002 0.000 0.165
Untitled_5::C5 0.691 1.447 0.057 2.194
Untitled_5::C6 0.692 1.484 0.030 2.206
Untitled_5::H5 0.160 0.002 0.000 0.162
Untitled_5::C7 0.696 1.420 0.088 2.204
Untitled_5::C8 0.702 1.469 0.095 2.267
Untitled_5::N1 0.964 2.232 0.030 3.226
Untitled_5::O1 1.277 2.887 0.024 4.188
Untitled_5::O2 1.276 2.894 0.024 4.194
Untitled_5::O3 1.254 2.903 0.022 4.179
Untitled_5::C9 0.689 1.467 0.053 2.210
Untitled_5::H6 0.165 0.002 0.000 0.167
Untitled_5::C10 0.699 1.514 0.033 2.247
Untitled_5::H7 0.166 0.002 0.000 0.169
Untitled_5::C11 0.696 1.499 0.033 2.228
Untitled_5::C12 0.703 1.524 0.034 2.261
Untitled_5::H9 0.165 0.003 0.000 0.168
Untitled_5::C13 0.697 1.503 0.034 2.234
Untitled_5::H10 0.166 0.002 0.000 0.168
Untitled_5::C14 0.696 1.479 0.037 2.212
Untitled_5::C15 0.657 1.449 0.037 2.144
Untitled_5::C16 0.693 1.469 0.036 2.198
Untitled_5::H11 0.165 0.002 0.000 0.167
Untitled_5::C17 0.693 1.485 0.032 2.211
Untitled_5::H12 0.164 0.002 0.000 0.166
Untitled_5::C18 0.695 1.505 0.032 2.233
Untitled_5::C19 0.696 1.496 0.033 2.224
Untitled_5::H13 0.165 0.002 0.000 0.168
Untitled_5::C20 0.700 1.500 0.033 2.234
Untitled_5::H14 0.164 0.002 0.000 0.166
Untitled_5::C21 0.686 1.456 0.057 2.199
Untitled_5::O4 1.235 2.962 0.021 4.218
Untitled_5::C22 0.689 1.451 0.059 2.199
Untitled_5::H15 0.161 0.002 0.000 0.164
Untitled_5::C23 0.703 1.516 0.033 2.252
Untitled_5::H16 0.169 0.002 0.000 0.171
Untitled_5::C24 0.699 1.495 0.034 2.227
Untitled_5::C25 0.697 1.512 0.033 2.241
Untitled_5::H17 0.164 0.002 0.000 0.167
Untitled_5::C26 0.702 1.527 0.039 2.269
Untitled_5::C27 0.698 1.525 0.038 2.261
Untitled_5::C28 0.674 1.501 0.025 2.200
Untitled_5::C29 0.675 1.497 0.025 2.197
Untitled_5::C30 0.700 1.458 0.093 2.251
Untitled_5::C31 0.699 1.443 0.091 2.233
Untitled_5::N2 0.965 2.237 0.032 3.234
Untitled_5::H18 0.164 0.002 0.000 0.166
Untitled_5::H19 0.165 0.002 0.000 0.167
Untitled_5::H20 0.166 0.002 0.000 0.168
Untitled_5::H21 0.166 0.002 0.000 0.168
Untitled_5::H22 0.164 0.002 0.000 0.167
Untitled_5::H23 0.164 0.002 0.000 0.167
Untitled_5::O5 1.276 2.885 0.023 4.184
Untitled_5::O6 1.279 2.886 0.024 4.190
Untitled_5::C32 0.682 1.492 0.047 2.220
Untitled_5::H24 0.163 0.002 0.000 0.165
Untitled_5::C33 0.695 1.497 0.033 2.224
Untitled_5::H25 0.165 0.002 0.000 0.167
Untitled_5::C34 0.694 1.507 0.032 2.233
Untitled_5::C35 0.698 1.501 0.033 2.232
Untitled_5::H26 0.164 0.002 0.000 0.167
Untitled_5::C36 0.692 1.508 0.032 2.233
Untitled_5::H27 0.163 0.002 0.000 0.165
Untitled_5::C37 0.690 1.449 0.056 2.195
Untitled_5::O7 1.245 2.924 0.021 4.191
Untitled_5::C38 0.688 1.459 0.055 2.203
Untitled_5::H28 0.165 0.002 0.000 0.167
Untitled_5::C39 0.700 1.513 0.033 2.246
Untitled_5::H29 0.165 0.002 0.000 0.167
Untitled_5::C40 0.698 1.509 0.033 2.240
Untitled_5::C41 0.697 1.503 0.033 2.233
Untitled_5::H30 0.164 0.002 0.000 0.166
Untitled_5::C42 0.695 1.501 0.032 2.228
Untitled_5::H31 0.164 0.002 0.000 0.167
Untitled_5::C43 0.683 1.476 0.046 2.205
Untitled_6::C1 0.697 1.505 0.037 2.240
Untitled_6::H1 0.164 0.002 0.000 0.166
Untitled_6::C2 0.700 1.506 0.038 2.244
Untitled_6::C3 0.697 1.495 0.033 2.225
Untitled_6::C4 0.700 1.502 0.032 2.234
Untitled_6::H3 0.161 0.002 0.000 0.163
Untitled_6::C5 0.690 1.449 0.054 2.193
Untitled_6::C6 0.696 1.495 0.032 2.223
Untitled_6::H5 0.163 0.002 0.000 0.165
Untitled_6::C7 0.699 1.449 0.095 2.243
Untitled_6::C8 0.696 1.444 0.093 2.233
Untitled_6::N1 0.973 2.266 0.027 3.266
Untitled_6::O1 1.278 2.894 0.025 4.196
Untitled_6::O2 1.276 2.885 0.024 4.185
Untitled_6::O3 1.249 2.917 0.022 4.188
Untitled_6::C9 0.690 1.450 0.055 2.194
Untitled_6::H6 0.166 0.002 0.000 0.168
Untitled_6::C10 0.693 1.502 0.032 2.226
Untitled_6::H7 0.164 0.002 0.000 0.166
Untitled_6::C11 0.693 1.485 0.033 2.211
Untitled_6::C12 0.697 1.522 0.033 2.253
Untitled_6::H9 0.165 0.002 0.000 0.168
Untitled_6::C13 0.703 1.517 0.035 2.256
Untitled_6::H10 0.168 0.002 0.000 0.171
Untitled_6::C14 0.694 1.486 0.037 2.217
Untitled_6::C15 0.661 1.473 0.040 2.174
Untitled_6::C16 0.697 1.486 0.038 2.220
Untitled_6::H11 0.163 0.002 0.000 0.166
Untitled_6::C17 0.701 1.508 0.034 2.243
Untitled_6::H12 0.167 0.002 0.000 0.170
Untitled_6::C18 0.699 1.508 0.033 2.240
Untitled_6::C19 0.697 1.498 0.033 2.228
Untitled_6::H13 0.165 0.002 0.000 0.167
Untitled_6::C20 0.696 1.507 0.033 2.235
Untitled_6::H14 0.165 0.002 0.000 0.168
Untitled_6::C21 0.688 1.458 0.054 2.200
Untitled_6::O4 1.248 2.918 0.022 4.188
Untitled_6::C22 0.689 1.439 0.056 2.184
Untitled_6::H15 0.164 0.002 0.000 0.166
Untitled_6::C23 0.693 1.503 0.031 2.227
Untitled_6::H16 0.165 0.002 0.000 0.167
Untitled_6::C24 0.697 1.491 0.034 2.222
Untitled_6::C25 0.695 1.504 0.032 2.231
Untitled_6::H17 0.162 0.002 0.000 0.165
Untitled_6::C26 0.701 1.517 0.039 2.257
Untitled_6::C27 0.698 1.531 0.039 2.267
Untitled_6::C28 0.677 1.510 0.026 2.212
Untitled_6::C29 0.685 1.525 0.029 2.238
Untitled_6::C30 0.697 1.441 0.091 2.229
Untitled_6::C31 0.697 1.437 0.089 2.222
Untitled_6::N2 0.964 2.220 0.030 3.214
Untitled_6::H18 0.165 0.002 0.000 0.167
Untitled_6::H19 0.164 0.002 0.000 0.167
Untitled_6::H20 0.167 0.002 0.000 0.169
Untitled_6::H21 0.169 0.002 0.000 0.172
Untitled_6::H22 0.168 0.002 0.000 0.170
Untitled_6::H23 0.166 0.002 0.000 0.169
Untitled_6::O5 1.275 2.878 0.023 4.177
Untitled_6::O6 1.278 2.881 0.024 4.183
Untitled_6::C32 0.682 1.480 0.046 2.208
Untitled_6::H24 0.166 0.002 0.000 0.169
Untitled_6::C33 0.698 1.510 0.033 2.240
Untitled_6::H25 0.163 0.002 0.000 0.166
Untitled_6::C34 0.698 1.515 0.033 2.247
Untitled_6::C35 0.695 1.498 0.032 2.226
Untitled_6::H26 0.165 0.002 0.000 0.167
Untitled_6::C36 0.697 1.511 0.033 2.241
Untitled_6::H27 0.163 0.002 0.000 0.165
Untitled_6::C37 0.690 1.468 0.058 2.215
Untitled_6::O7 1.258 2.895 0.020 4.173
Untitled_6::C38 0.666 1.383 0.047 2.097
Untitled_6::H28 0.163 0.002 0.000 0.166
Untitled_6::C39 0.705 1.490 0.034 2.228
Untitled_6::H29 0.168 0.002 0.000 0.171
Untitled_6::C40 0.695 1.497 0.032 2.225
Untitled_6::C41 0.680 1.537 0.039 2.256
Untitled_6::H30 0.161 0.002 0.000 0.163
Untitled_6::C42 0.682 1.492 0.055 2.229
Untitled_6::H31 0.165 0.003 0.000 0.167
Untitled_6::C43 0.660 1.440 0.064 2.164
H_head 0.165 0.002 0.000 0.167
H_tail 0.159 0.004 0.000 0.163
Analysis of the electronic structure:
The system is a semiconductor with a direct gap of 0.186 eV.
The valence band (#757) maximum is located near (0.00 0.00 0.00), at -0.090 eV with respect to the Fermi level.
The conduction band (#758) minimum is located near (0.00 0.00 0.00), at 0.096 eV with respect to the Fermi level.
The center of the gap is located at 0.002578 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 0.179 x 0.179 x 0.179 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 1023:Stage_1/CHGCAR
There are 8 symmetry-unique k-points
Density: 1.260 Mg/m^3
Atomic partial charges (electron charges):
Atom s p d total
----- -------- -------- -------- --------
Untitled_1::C1 0.700 1.525 0.039 2.265
Untitled_1::H1 0.165 0.002 0.000 0.168
Untitled_1::C2 0.703 1.545 0.040 2.288
Untitled_1::C3 0.701 1.507 0.034 2.242
Untitled_1::C4 0.695 1.499 0.032 2.225
Untitled_1::H3 0.163 0.002 0.000 0.165
Untitled_1::C5 0.689 1.451 0.056 2.196
Untitled_1::C6 0.698 1.505 0.032 2.235
Untitled_1::H5 0.165 0.002 0.000 0.167
Untitled_1::C7 0.699 1.450 0.092 2.240
Untitled_1::C8 0.697 1.432 0.088 2.217
Untitled_1::N1 0.962 2.218 0.030 3.211
Untitled_1::O1 1.276 2.892 0.024 4.192
Untitled_1::O2 1.282 2.867 0.024 4.173
Untitled_1::O3 1.248 2.925 0.023 4.196
Untitled_1::C9 0.691 1.459 0.056 2.205
Untitled_1::H6 0.166 0.002 0.000 0.168
Untitled_1::C10 0.693 1.507 0.032 2.232
Untitled_1::H7 0.164 0.002 0.000 0.166
Untitled_1::C11 0.694 1.488 0.033 2.215
Untitled_1::C12 0.695 1.518 0.033 2.246
Untitled_1::H9 0.165 0.002 0.000 0.167
Untitled_1::C13 0.698 1.499 0.034 2.232
Untitled_1::H10 0.166 0.002 0.000 0.169
Untitled_1::C14 0.691 1.482 0.036 2.209
Untitled_1::C15 0.658 1.451 0.038 2.146
Untitled_1::C16 0.695 1.476 0.037 2.208
Untitled_1::H11 0.165 0.002 0.000 0.167
Untitled_1::C17 0.698 1.502 0.034 2.234
Untitled_1::H12 0.167 0.002 0.000 0.169
Untitled_1::C18 0.700 1.508 0.033 2.240
Untitled_1::C19 0.696 1.496 0.033 2.226
Untitled_1::H13 0.165 0.002 0.000 0.168
Untitled_1::C20 0.695 1.500 0.033 2.228
Untitled_1::H14 0.167 0.002 0.000 0.170
Untitled_1::C21 0.684 1.452 0.054 2.190
Untitled_1::O4 1.240 2.938 0.021 4.199
Untitled_1::C22 0.693 1.446 0.059 2.197
Untitled_1::H15 0.166 0.002 0.000 0.169
Untitled_1::C23 0.697 1.532 0.033 2.262
Untitled_1::H16 0.166 0.002 0.000 0.168
Untitled_1::C24 0.698 1.490 0.035 2.223
Untitled_1::C25 0.675 1.479 0.034 2.188
Untitled_1::H17 0.172 0.003 0.000 0.175
Untitled_1::C26 0.687 1.516 0.038 2.241
Untitled_1::C27 0.697 1.517 0.038 2.253
Untitled_1::C28 0.674 1.501 0.025 2.201
Untitled_1::C29 0.677 1.503 0.026 2.207
Untitled_1::C30 0.674 1.427 0.063 2.163
Untitled_1::C31 0.692 1.431 0.086 2.210
Untitled_1::N2 0.960 2.212 0.031 3.202
Untitled_1::H18 0.164 0.002 0.000 0.167
Untitled_1::H19 0.166 0.002 0.000 0.168
Untitled_1::H20 0.165 0.002 0.000 0.168
Untitled_1::H21 0.167 0.002 0.000 0.169
Untitled_1::H22 0.165 0.002 0.000 0.168
Untitled_1::H23 0.165 0.002 0.000 0.167
Untitled_1::O5 1.273 2.876 0.022 4.171
Untitled_1::O6 1.247 2.907 0.021 4.175
Untitled_1::C32 0.682 1.463 0.045 2.190
Untitled_1::H24 0.164 0.002 0.000 0.166
Untitled_1::C33 0.693 1.494 0.031 2.218
Untitled_1::H25 0.162 0.002 0.000 0.164
Untitled_1::C34 0.696 1.495 0.032 2.223
Untitled_1::C35 0.692 1.496 0.032 2.220
Untitled_1::H26 0.165 0.002 0.000 0.167
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Untitled_6::C20 0.696 1.507 0.033 2.235
Untitled_6::H14 0.165 0.002 0.000 0.168
Untitled_6::C21 0.688 1.458 0.054 2.200
Untitled_6::O4 1.248 2.918 0.022 4.188
Untitled_6::C22 0.689 1.439 0.056 2.184
Untitled_6::H15 0.164 0.002 0.000 0.166
Untitled_6::C23 0.693 1.503 0.031 2.227
Untitled_6::H16 0.165 0.002 0.000 0.167
Untitled_6::C24 0.697 1.491 0.034 2.222
Untitled_6::C25 0.695 1.504 0.032 2.231
Untitled_6::H17 0.162 0.002 0.000 0.165
Untitled_6::C26 0.701 1.517 0.039 2.257
Untitled_6::C27 0.698 1.531 0.039 2.267
Untitled_6::C28 0.677 1.510 0.026 2.212
Untitled_6::C29 0.685 1.525 0.029 2.238
Untitled_6::C30 0.697 1.441 0.091 2.229
Untitled_6::C31 0.697 1.437 0.089 2.223
Untitled_6::N2 0.964 2.220 0.030 3.214
Untitled_6::H18 0.165 0.002 0.000 0.167
Untitled_6::H19 0.164 0.002 0.000 0.167
Untitled_6::H20 0.167 0.002 0.000 0.169
Untitled_6::H21 0.169 0.002 0.000 0.172
Untitled_6::H22 0.168 0.002 0.000 0.170
Untitled_6::H23 0.166 0.002 0.000 0.169
Untitled_6::O5 1.275 2.878 0.023 4.177
Untitled_6::O6 1.278 2.881 0.024 4.183
Untitled_6::C32 0.682 1.481 0.046 2.209
Untitled_6::H24 0.167 0.002 0.000 0.169
Untitled_6::C33 0.698 1.510 0.033 2.241
Untitled_6::H25 0.163 0.002 0.000 0.166
Untitled_6::C34 0.698 1.518 0.034 2.249
Untitled_6::C35 0.695 1.500 0.032 2.227
Untitled_6::H26 0.165 0.002 0.000 0.167
Untitled_6::C36 0.697 1.512 0.033 2.242
Untitled_6::H27 0.163 0.002 0.000 0.165
Untitled_6::C37 0.690 1.471 0.058 2.219
Untitled_6::O7 1.258 2.901 0.020 4.179
Untitled_6::C38 0.667 1.383 0.047 2.097
Untitled_6::H28 0.163 0.002 0.000 0.166
Untitled_6::C39 0.705 1.490 0.034 2.229
Untitled_6::H29 0.168 0.002 0.000 0.170
Untitled_6::C40 0.695 1.497 0.032 2.225
Untitled_6::C41 0.680 1.537 0.039 2.255
Untitled_6::H30 0.160 0.002 0.000 0.163
Untitled_6::C42 0.682 1.492 0.055 2.229
Untitled_6::H31 0.165 0.003 0.000 0.167
Untitled_6::C43 0.660 1.440 0.064 2.164
H_head 0.165 0.002 0.000 0.167
H_tail 0.159 0.004 0.000 0.163
Analysis of the electronic structure:
The system is a semiconductor with an indirect gap of 0.185 eV.
The valence band (#757) maximum is located near (0.50 0.50 0.00), at -0.093 eV with respect to the Fermi level.
The conduction band (#758) minimum is located near (0.50 0.50 0.50), at 0.092 eV with respect to the Fermi level.
The center of the gap is located at -0.000029 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 62.6364 eV.
Wavelength (nm) n_x k_x a_x R_x T_x A_x E_x
100 1.55112 0.78471 0.09856 0.12907 0.00000 0.87093 0.87093
105 1.61728 0.71711 0.08582 0.12157 0.00000 0.87843 0.87843
110 1.67783 0.63813 0.07286 0.11437 0.00000 0.88563 0.88563
115 1.69694 0.54990 0.06007 0.10403 0.00000 0.89597 0.89597
120 1.70048 0.48823 0.05112 0.09681 0.00000 0.90319 0.90319
125 1.70334 0.42322 0.04252 0.08999 0.00000 0.91001 0.91001
130 1.68530 0.36485 0.03524 0.08207 0.00000 0.91793 0.91793
135 1.66434 0.31701 0.02950 0.07526 0.00000 0.92474 0.92474
140 1.63267 0.28236 0.02534 0.06847 0.00000 0.93153 0.93153
145 1.60365 0.25723 0.02229 0.06290 0.00000 0.93710 0.93710
150 1.57299 0.23815 0.01995 0.05767 0.00000 0.94233 0.94233
155 1.53697 0.22413 0.01816 0.05220 0.00000 0.94780 0.94780
160 1.50318 0.22552 0.01771 0.04813 0.00000 0.95187 0.95187
165 1.48382 0.23749 0.01808 0.04666 0.00000 0.95334 0.95334
170 1.46861 0.23665 0.01748 0.04481 0.00000 0.95519 0.95519
175 1.44735 0.23498 0.01686 0.04224 0.00000 0.95776 0.95776
180 1.42455 0.24054 0.01679 0.04011 0.00000 0.95989 0.95989
185 1.40741 0.24411 0.01657 0.03853 0.00000 0.96147 0.96147
190 1.38007 0.24347 0.01610 0.03559 0.00000 0.96441 0.96441
195 1.34214 0.24700 0.01591 0.03210 0.00000 0.96790 0.96790
200 1.29211 0.26879 0.01688 0.02959 0.00000 0.97041 0.97041
205 1.24468 0.30906 0.01893 0.03027 0.00000 0.96973 0.96973
210 1.20767 0.36584 0.02189 0.03534 0.00000 0.96466 0.96466
215 1.17610 0.44193 0.02582 0.04590 0.00000 0.95410 0.95410
220 1.17892 0.53829 0.03073 0.06388 0.00000 0.93612 0.93612
225 1.21533 0.61529 0.03434 0.08039 0.00000 0.91961 0.91961
230 1.24067 0.67310 0.03676 0.09335 0.00000 0.90665 0.90665
235 1.27550 0.76260 0.04073 0.11415 0.00000 0.88585 0.88585
240 1.35927 0.85157 0.04459 0.13578 0.00000 0.86422 0.86422
245 1.49774 0.88273 0.04522 0.14633 0.00000 0.85367 0.85367
250 1.59644 0.86040 0.04323 0.14649 0.00000 0.85351 0.85351
255 1.67177 0.81543 0.04016 0.14304 0.00000 0.85696 0.85696
260 1.70873 0.76978 0.03715 0.13807 0.00000 0.86193 0.86193
265 1.73161 0.74362 0.03526 0.13578 0.00000 0.86422 0.86422
270 1.74543 0.73053 0.03397 0.13497 0.00000 0.86503 0.86503
275 1.77711 0.74273 0.03391 0.13983 0.00000 0.86017 0.86017
280 1.84279 0.74072 0.03324 0.14588 0.00000 0.85412 0.85412
285 1.91314 0.68118 0.02999 0.14500 0.00000 0.85500 0.85500
290 1.92781 0.61463 0.02663 0.13839 0.00000 0.86161 0.86161
295 1.91374 0.56920 0.02422 0.13149 0.00000 0.86851 0.86851
300 1.90745 0.55119 0.02306 0.12873 0.00000 0.87127 0.87127
305 1.90977 0.53612 0.02205 0.12738 0.00000 0.87262 0.87262
310 1.91592 0.52419 0.02123 0.12688 0.00000 0.87312 0.87312
315 1.92934 0.51005 0.02033 0.12711 0.00000 0.87289 0.87289
320 1.94508 0.48315 0.01896 0.12649 0.00000 0.87351 0.87351
325 1.94521 0.44619 0.01722 0.12312 0.00000 0.87688 0.87688
330 1.93094 0.42273 0.01608 0.11921 0.00000 0.88079 0.88079
335 1.91890 0.41240 0.01545 0.11674 0.00000 0.88326 0.88326
340 1.91412 0.40248 0.01485 0.11528 0.00000 0.88472 0.88472
345 1.90845 0.39102 0.01424 0.11358 0.00000 0.88642 0.88642
350 1.89791 0.37969 0.01361 0.11126 0.00000 0.88874 0.88874
355 1.88570 0.37318 0.01319 0.10910 0.00000 0.89090 0.89090
360 1.87181 0.37268 0.01299 0.10719 0.00000 0.89280 0.89280
365 1.86028 0.37897 0.01302 0.10615 0.00000 0.89385 0.89385
370 1.85428 0.38804 0.01317 0.10610 0.00000 0.89390 0.89390
375 1.85262 0.40089 0.01341 0.10697 0.00000 0.89303 0.89303
380 1.85539 0.41177 0.01360 0.10829 0.00000 0.89171 0.89171
385 1.85963 0.42242 0.01377 0.10979 0.00000 0.89021 0.89021
390 1.86533 0.43641 0.01404 0.11181 0.00000 0.88819 0.88819
395 1.87829 0.45595 0.01448 0.11531 0.00000 0.88469 0.88469
400 1.90018 0.47267 0.01484 0.11972 0.00000 0.88028 0.88028
405 1.94088 0.48270 0.01495 0.12590 0.00000 0.87410 0.87410
410 1.98054 0.47498 0.01455 0.13032 0.00000 0.86968 0.86968
415 2.01554 0.45122 0.01366 0.13283 0.00000 0.86717 0.86717
420 2.03775 0.41666 0.01247 0.13301 0.00000 0.86698 0.86698
425 2.04445 0.38065 0.01125 0.13127 0.00001 0.86871 0.86872
430 2.03947 0.35107 0.01026 0.12858 0.00003 0.87139 0.87139
435 2.02929 0.33049 0.00954 0.12585 0.00006 0.87408 0.87409
440 2.01832 0.31773 0.00906 0.12354 0.00010 0.87636 0.87637
445 2.01049 0.31230 0.00881 0.12211 0.00013 0.87776 0.87777
450 2.00414 0.31077 0.00866 0.12113 0.00015 0.87872 0.87874
455 2.00375 0.31183 0.00860 0.12114 0.00016 0.87870 0.87872
460 2.00781 0.31208 0.00852 0.12172 0.00017 0.87810 0.87812
465 2.01649 0.30809 0.00830 0.12271 0.00022 0.87708 0.87710
470 2.02338 0.30143 0.00804 0.12329 0.00028 0.87643 0.87646
475 2.02895 0.29322 0.00774 0.12361 0.00038 0.87601 0.87605
480 2.03253 0.28681 0.00751 0.12377 0.00048 0.87575 0.87581
485 2.03726 0.27795 0.00720 0.12397 0.00066 0.87538 0.87546
490 2.04205 0.26787 0.00686 0.12413 0.00092 0.87495 0.87507
495 2.04575 0.25592 0.00648 0.12407 0.00134 0.87459 0.87475
500 2.04688 0.24624 0.00619 0.12378 0.00180 0.87442 0.87464
505 2.04581 0.23398 0.00581 0.12307 0.00263 0.87430 0.87463
510 2.04374 0.22638 0.00557 0.12244 0.00333 0.87423 0.87463
515 2.04131 0.21893 0.00533 0.12178 0.00426 0.87396 0.87448
520 2.04096 0.21453 0.00518 0.12155 0.00496 0.87349 0.87409
525 2.04233 0.20998 0.00502 0.12156 0.00579 0.87265 0.87335
530 2.04490 0.20422 0.00484 0.12171 0.00693 0.87136 0.87219
535 2.04866 0.19371 0.00454 0.12186 0.00939 0.86874 0.86988
540 2.05045 0.18400 0.00427 0.12178 0.01226 0.86596 0.86743
545 2.05067 0.17336 0.00399 0.12145 0.01629 0.86226 0.86420
550 2.04920 0.16255 0.00370 0.12090 0.02163 0.85747 0.86003
555 2.04619 0.15220 0.00344 0.12015 0.02831 0.85154 0.85485
560 2.04354 0.14575 0.00327 0.11958 0.03344 0.84698 0.85084
565 2.03885 0.13684 0.00304 0.11865 0.04209 0.83925 0.84404
570 2.03362 0.12893 0.00284 0.11769 0.05163 0.83069 0.83645
575 2.02812 0.12198 0.00266 0.11671 0.06181 0.82148 0.82825
580 2.02441 0.11783 0.00255 0.11607 0.06885 0.81508 0.82252
585 2.01892 0.11232 0.00241 0.11514 0.07954 0.80533 0.81375
590 2.01363 0.10750 0.00228 0.11426 0.09031 0.79543 0.80481
595 2.01030 0.10463 0.00221 0.11371 0.09748 0.78882 0.79881
600 2.00569 0.10070 0.00210 0.11295 0.10827 0.77878 0.78967
605 2.00289 0.09823 0.00204 0.11249 0.11565 0.77186 0.78335
610 1.99906 0.09454 0.00194 0.11185 0.12746 0.76068 0.77309
615 1.99672 0.09200 0.00188 0.11146 0.13612 0.75242 0.76549
620 1.99448 0.08934 0.00181 0.11108 0.14559 0.74333 0.75710
625 1.99108 0.08506 0.00170 0.11051 0.16175 0.72774 0.74267
630 1.98868 0.08206 0.00163 0.11010 0.17384 0.71606 0.73180
635 1.98604 0.07897 0.00156 0.10967 0.18704 0.70329 0.71988
640 1.98316 0.07591 0.00149 0.10919 0.20096 0.68985 0.70727
645 1.98006 0.07298 0.00142 0.10869 0.21517 0.67614 0.69436
650 1.97493 0.06901 0.00133 0.10788 0.23607 0.65605 0.67533
655 1.97130 0.06676 0.00128 0.10731 0.24905 0.64364 0.66351
660 1.96763 0.06487 0.00123 0.10674 0.26074 0.63251 0.65286
665 1.96403 0.06336 0.00119 0.10619 0.27089 0.62292 0.64363
670 1.96052 0.06221 0.00116 0.10566 0.27944 0.61490 0.63589
675 1.95724 0.06140 0.00114 0.10516 0.28637 0.60847 0.62966
680 1.95425 0.06084 0.00112 0.10472 0.29196 0.60332 0.62466
685 1.95156 0.06046 0.00110 0.10431 0.29667 0.59901 0.62045
690 1.95037 0.06032 0.00110 0.10413 0.29875 0.59711 0.61859
695 1.94826 0.06008 0.00109 0.10382 0.30273 0.59345 0.61502
700 1.94653 0.05979 0.00107 0.10356 0.30699 0.58945 0.61112
705 1.94515 0.05935 0.00106 0.10335 0.31209 0.58456 0.60637
710 1.94406 0.05869 0.00104 0.10318 0.31850 0.57831 0.60031
715 1.94360 0.05824 0.00102 0.10311 0.32235 0.57454 0.59665
720 1.94276 0.05706 0.00099 0.10297 0.33183 0.56520 0.58758
725 1.94196 0.05554 0.00096 0.10284 0.34346 0.55371 0.57640
730 1.94108 0.05371 0.00092 0.10268 0.35729 0.54003 0.56305
735 1.94056 0.05266 0.00090 0.10260 0.36518 0.53222 0.55541
740 1.93934 0.05040 0.00085 0.10239 0.38227 0.51534 0.53883
745 1.93863 0.04921 0.00083 0.10227 0.39152 0.50621 0.52984
750 1.93701 0.04680 0.00078 0.10201 0.41056 0.48743 0.51128
755 1.93505 0.04436 0.00074 0.10170 0.43049 0.46781 0.49178
760 1.93398 0.04318 0.00071 0.10153 0.44045 0.45802 0.48201
765 1.93163 0.04086 0.00067 0.10116 0.46046 0.43838 0.46234
770 1.93038 0.03978 0.00065 0.10097 0.47005 0.42898 0.45289
775 1.92773 0.03776 0.00061 0.10056 0.48864 0.41080 0.43453
780 1.92638 0.03680 0.00059 0.10035 0.49765 0.40200 0.42563
Wavelength (nm) n_y k_y a_y R_y T_y A_y E_y
100 1.55598 0.79345 0.09966 0.13105 0.00000 0.86895 0.86895
105 1.61642 0.70745 0.08466 0.11985 0.00000 0.88015 0.88015
110 1.65822 0.63917 0.07297 0.11262 0.00000 0.88738 0.88738
115 1.69143 0.56127 0.06131 0.10492 0.00000 0.89508 0.89508
120 1.69720 0.48179 0.05045 0.09567 0.00000 0.90433 0.90433
125 1.67940 0.42045 0.04225 0.08678 0.00000 0.91322 0.91322
130 1.65838 0.37226 0.03596 0.07939 0.00000 0.92061 0.92061
135 1.63464 0.33727 0.03139 0.07321 0.00000 0.92679 0.92679
140 1.60853 0.30864 0.02770 0.06748 0.00000 0.93252 0.93252
145 1.58593 0.28839 0.02499 0.06299 0.00000 0.93701 0.93701
150 1.54801 0.27081 0.02268 0.05691 0.00000 0.94309 0.94309
155 1.51959 0.27363 0.02217 0.05369 0.00000 0.94631 0.94631
160 1.49874 0.27917 0.02192 0.05168 0.00000 0.94832 0.94832
165 1.49215 0.28575 0.02176 0.05147 0.00000 0.94853 0.94853
170 1.47650 0.27667 0.02044 0.04889 0.00000 0.95111 0.95111
175 1.45289 0.27996 0.02009 0.04651 0.00000 0.95349 0.95349
180 1.43726 0.28736 0.02005 0.04546 0.00000 0.95454 0.95454
185 1.42568 0.29255 0.01986 0.04469 0.00000 0.95531 0.95531
190 1.40211 0.29236 0.01933 0.04221 0.00000 0.95779 0.95779
195 1.37332 0.30242 0.01948 0.04033 0.00000 0.95967 0.95967
200 1.34796 0.32106 0.02016 0.03991 0.00000 0.96009 0.96009
205 1.31770 0.33704 0.02064 0.03911 0.00000 0.96089 0.96089
210 1.27737 0.36649 0.02193 0.03970 0.00000 0.96030 0.96030
215 1.23909 0.41720 0.02438 0.04457 0.00000 0.95543 0.95543
220 1.20265 0.48983 0.02796 0.05519 0.00000 0.94481 0.94481
225 1.20100 0.59618 0.03328 0.07612 0.00000 0.92388 0.92388
230 1.24618 0.68874 0.03762 0.09692 0.00000 0.90308 0.90308
235 1.31426 0.75667 0.04042 0.11324 0.00000 0.88676 0.88676
240 1.37857 0.79943 0.04186 0.12426 0.00000 0.87574 0.87574
245 1.45592 0.83714 0.04289 0.13497 0.00000 0.86503 0.86503
250 1.53482 0.84684 0.04254 0.14045 0.00000 0.85955 0.85955
255 1.59543 0.83913 0.04133 0.14229 0.00000 0.85771 0.85771
260 1.65546 0.84472 0.04077 0.14722 0.00000 0.85278 0.85278
265 1.72475 0.82835 0.03928 0.14937 0.00000 0.85063 0.85063
270 1.77527 0.79182 0.03682 0.14744 0.00000 0.85256 0.85256
275 1.81546 0.75890 0.03465 0.14594 0.00000 0.85406 0.85406
280 1.84110 0.72212 0.03241 0.14301 0.00000 0.85699 0.85699
285 1.85220 0.68567 0.03019 0.13903 0.00000 0.86097 0.86097
290 1.85097 0.67083 0.02906 0.13688 0.00000 0.86312 0.86312
295 1.86240 0.67620 0.02877 0.13883 0.00000 0.86117 0.86117
300 1.89672 0.67632 0.02830 0.14257 0.00000 0.85743 0.85743
305 1.93505 0.65853 0.02709 0.14456 0.00000 0.85544 0.85544
310 1.96674 0.63292 0.02563 0.14509 0.00000 0.85491 0.85491
315 1.99310 0.59713 0.02381 0.14415 0.00000 0.85585 0.85585
320 2.00674 0.55416 0.02174 0.14128 0.00000 0.85872 0.85872
325 2.00389 0.51409 0.01984 0.13697 0.00000 0.86303 0.86303
330 1.99386 0.49076 0.01867 0.13349 0.00000 0.86651 0.86651
335 1.98982 0.47665 0.01786 0.13167 0.00000 0.86833 0.86833
340 1.99148 0.45809 0.01691 0.13024 0.00000 0.86976 0.86976
345 1.98720 0.43735 0.01592 0.12791 0.00000 0.87209 0.87209
350 1.97308 0.41864 0.01501 0.12448 0.00000 0.87552 0.87552
355 1.95776 0.41111 0.01453 0.12182 0.00000 0.87818 0.87818
360 1.94419 0.41220 0.01437 0.12009 0.00000 0.87991 0.87991
365 1.93653 0.42041 0.01445 0.11975 0.00000 0.88025 0.88025
370 1.93717 0.43042 0.01461 0.12069 0.00000 0.87931 0.87931
375 1.94700 0.44034 0.01473 0.12285 0.00000 0.87715 0.87715
380 1.96027 0.44382 0.01466 0.12490 0.00000 0.87510 0.87510
385 1.97437 0.44255 0.01443 0.12665 0.00000 0.87335 0.87335
390 1.98726 0.43852 0.01411 0.12801 0.00000 0.87199 0.87199
395 1.99910 0.43472 0.01380 0.12927 0.00000 0.87073 0.87073
400 2.01078 0.43305 0.01360 0.13069 0.00000 0.86931 0.86931
405 2.03095 0.43012 0.01332 0.13315 0.00000 0.86685 0.86685
410 2.05312 0.42209 0.01293 0.13550 0.00000 0.86450 0.86450
415 2.07683 0.40514 0.01226 0.13744 0.00000 0.86255 0.86255
420 2.09668 0.37815 0.01131 0.13827 0.00001 0.86172 0.86172
425 2.10691 0.34426 0.01018 0.13752 0.00003 0.86245 0.86245
430 2.10521 0.30987 0.00905 0.13529 0.00010 0.86461 0.86462
435 2.09403 0.28082 0.00810 0.13218 0.00026 0.86756 0.86760
440 2.07794 0.25984 0.00741 0.12886 0.00053 0.87061 0.87068
445 2.06451 0.24889 0.00702 0.12643 0.00078 0.87280 0.87289
450 2.05009 0.24102 0.00672 0.12400 0.00106 0.87494 0.87507
455 2.04183 0.23717 0.00654 0.12264 0.00126 0.87610 0.87625
460 2.03622 0.23320 0.00637 0.12166 0.00151 0.87684 0.87702
465 2.03043 0.22637 0.00610 0.12053 0.00197 0.87750 0.87774
470 2.02473 0.22003 0.00587 0.11943 0.00249 0.87808 0.87837
475 2.01750 0.21443 0.00566 0.11816 0.00307 0.87877 0.87913
480 2.01146 0.21149 0.00554 0.11716 0.00348 0.87936 0.87976
485 2.00346 0.20950 0.00543 0.11592 0.00389 0.88018 0.88063
490 1.99635 0.20953 0.00537 0.11490 0.00413 0.88097 0.88144
495 1.99058 0.21122 0.00535 0.11413 0.00420 0.88166 0.88214
500 1.98739 0.21335 0.00536 0.11376 0.00417 0.88207 0.88254
505 1.98503 0.21710 0.00539 0.11358 0.00404 0.88238 0.88284
510 1.98497 0.22021 0.00542 0.11371 0.00391 0.88238 0.88282
515 1.98742 0.22396 0.00545 0.11423 0.00380 0.88198 0.88241
520 1.99101 0.22569 0.00545 0.11482 0.00382 0.88136 0.88180
525 1.99559 0.22597 0.00541 0.11549 0.00397 0.88054 0.88099
530 2.00045 0.22470 0.00533 0.11613 0.00429 0.87957 0.88007
535 2.00644 0.22105 0.00518 0.11684 0.00498 0.87818 0.87876
540 2.01029 0.21754 0.00505 0.11725 0.00566 0.87710 0.87776
545 2.01385 0.21379 0.00492 0.11760 0.00646 0.87594 0.87670
550 2.01749 0.20980 0.00478 0.11797 0.00739 0.87464 0.87551
555 2.02136 0.20523 0.00463 0.11834 0.00857 0.87309 0.87409
560 2.02398 0.20168 0.00453 0.11858 0.00955 0.87187 0.87299
565 2.02771 0.19547 0.00434 0.11889 0.01143 0.86968 0.87102
570 2.03075 0.18830 0.00415 0.11907 0.01395 0.86698 0.86862
575 2.03285 0.18053 0.00394 0.11910 0.01720 0.86370 0.86572
580 2.03371 0.17518 0.00379 0.11904 0.01981 0.86114 0.86346
585 2.03425 0.16721 0.00359 0.11886 0.02440 0.85674 0.85957
590 2.03418 0.15936 0.00338 0.11861 0.02987 0.85153 0.85496
595 2.03388 0.15417 0.00325 0.11841 0.03409 0.84750 0.85140
600 2.03307 0.14630 0.00306 0.11806 0.04153 0.84041 0.84510
605 2.03223 0.14098 0.00292 0.11779 0.04736 0.83485 0.84016
610 2.03036 0.13286 0.00273 0.11730 0.05768 0.82501 0.83139
615 2.02862 0.12740 0.00260 0.11691 0.06573 0.81736 0.82453
620 2.02644 0.12206 0.00247 0.11647 0.07460 0.80893 0.81697
625 2.02236 0.11445 0.00229 0.11569 0.08925 0.79506 0.80445
630 2.01920 0.10977 0.00218 0.11512 0.09960 0.78528 0.79559
635 2.01569 0.10545 0.00208 0.11452 0.11024 0.77524 0.78646
640 2.01200 0.10159 0.00199 0.11390 0.12079 0.76531 0.77738
645 2.00822 0.09817 0.00191 0.11327 0.13106 0.75567 0.76854
650 2.00245 0.09381 0.00181 0.11234 0.14569 0.74197 0.75591
655 1.99862 0.09140 0.00175 0.11173 0.15470 0.73356 0.74812
660 1.99491 0.08936 0.00170 0.11115 0.16302 0.72583 0.74094
665 1.99135 0.08765 0.00165 0.11059 0.17058 0.71883 0.73441
670 1.98794 0.08626 0.00161 0.11007 0.17738 0.71256 0.72854
675 1.98478 0.08510 0.00158 0.10958 0.18356 0.70686 0.72320
680 1.98189 0.08411 0.00155 0.10914 0.18926 0.70161 0.71826
685 1.97919 0.08327 0.00152 0.10872 0.19458 0.69670 0.71364
690 1.97795 0.08289 0.00151 0.10853 0.19713 0.69434 0.71141
695 1.97558 0.08213 0.00148 0.10817 0.20229 0.68953 0.70688
700 1.97340 0.08141 0.00146 0.10784 0.20738 0.68479 0.70239
705 1.97138 0.08076 0.00144 0.10753 0.21231 0.68016 0.69802
710 1.96951 0.08015 0.00141 0.10724 0.21712 0.67563 0.69373
715 1.96865 0.07988 0.00140 0.10711 0.21943 0.67345 0.69166
720 1.96704 0.07937 0.00138 0.10687 0.22397 0.66916 0.68759
725 1.96568 0.07890 0.00136 0.10666 0.22839 0.66495 0.68359
730 1.96460 0.07841 0.00134 0.10649 0.23292 0.66059 0.67945
735 1.96418 0.07813 0.00133 0.10643 0.23535 0.65822 0.67720
740 1.96357 0.07744 0.00131 0.10632 0.24080 0.65288 0.67213
745 1.96335 0.07697 0.00130 0.10629 0.24403 0.64969 0.66911
750 1.96307 0.07580 0.00127 0.10623 0.25160 0.64218 0.66197
755 1.96286 0.07421 0.00123 0.10617 0.26114 0.63269 0.65295
760 1.96274 0.07326 0.00121 0.10614 0.26662 0.62724 0.64775
765 1.96235 0.07105 0.00116 0.10605 0.27938 0.61457 0.63564
770 1.96203 0.06983 0.00114 0.10598 0.28646 0.60756 0.62892
775 1.96108 0.06717 0.00109 0.10581 0.30214 0.59206 0.61400
780 1.96052 0.06580 0.00106 0.10570 0.31028 0.58402 0.60625
Wavelength (nm) n_z k_z a_z R_z T_z A_z E_z
100 1.55034 0.80347 0.10092 0.13265 0.00000 0.86735 0.86735
105 1.62324 0.72797 0.08712 0.12391 0.00000 0.87609 0.87609
110 1.67075 0.65536 0.07482 0.11629 0.00000 0.88371 0.88371
115 1.69729 0.57044 0.06231 0.10678 0.00000 0.89322 0.89322
120 1.70012 0.48719 0.05102 0.09664 0.00000 0.90336 0.90336
125 1.68145 0.41547 0.04175 0.08651 0.00000 0.91349 0.91349
130 1.65110 0.37073 0.03581 0.07834 0.00000 0.92166 0.92166
135 1.62378 0.32925 0.03064 0.07115 0.00000 0.92885 0.92885
140 1.57990 0.29996 0.02692 0.06319 0.00000 0.93681 0.93681
145 1.54680 0.28592 0.02477 0.05797 0.00000 0.94203 0.94203
150 1.50430 0.27473 0.02301 0.05196 0.00000 0.94804 0.94804
155 1.46269 0.28261 0.02289 0.04784 0.00000 0.95216 0.95216
160 1.43523 0.31079 0.02441 0.04746 0.00000 0.95254 0.95254
165 1.43766 0.32961 0.02510 0.04961 0.00000 0.95039 0.95039
170 1.43033 0.31755 0.02346 0.04761 0.00000 0.95239 0.95239
175 1.39532 0.31194 0.02239 0.04346 0.00000 0.95654 0.95654
180 1.35953 0.33643 0.02348 0.04268 0.00000 0.95732 0.95732
185 1.34361 0.36642 0.02487 0.04484 0.00000 0.95516 0.95516
190 1.34544 0.38649 0.02555 0.04755 0.00000 0.95245 0.95245
195 1.32700 0.37885 0.02441 0.04506 0.00000 0.95494 0.95494
200 1.27995 0.38846 0.02440 0.04286 0.00000 0.95714 0.95714
205 1.22498 0.43096 0.02640 0.04601 0.00000 0.95399 0.95399
210 1.19019 0.48953 0.02929 0.05476 0.00000 0.94524 0.94524
215 1.15521 0.56063 0.03276 0.06824 0.00000 0.93176 0.93176
220 1.12704 0.66695 0.03807 0.09276 0.00000 0.90724 0.90724
225 1.15818 0.79702 0.04449 0.12474 0.00000 0.87526 0.87526
230 1.23346 0.89411 0.04883 0.14754 0.00000 0.85246 0.85246
235 1.32203 0.96171 0.05137 0.16284 0.00000 0.83716 0.83716
240 1.40663 1.01565 0.05318 0.17541 0.00000 0.82459 0.82459
245 1.53677 1.05055 0.05382 0.18461 0.00000 0.81539 0.81539
250 1.64438 1.01613 0.05105 0.18040 0.00000 0.81960 0.81960
255 1.70328 0.97086 0.04782 0.17420 0.00000 0.82580 0.82580
260 1.74884 0.93868 0.04531 0.17089 0.00000 0.82911 0.82911
265 1.77766 0.90481 0.04290 0.16679 0.00000 0.83321 0.83321
270 1.78495 0.89031 0.04140 0.16480 0.00000 0.83520 0.83520
275 1.81468 0.90160 0.04116 0.16904 0.00000 0.83096 0.83096
280 1.85983 0.89468 0.04015 0.17148 0.00000 0.82852 0.82852
285 1.89346 0.87235 0.03841 0.17073 0.00000 0.82927 0.82927
290 1.91220 0.86671 0.03755 0.17150 0.00000 0.82850 0.82850
295 1.94895 0.87437 0.03720 0.17599 0.00000 0.82401 0.82401
300 2.00630 0.87175 0.03648 0.18092 0.00000 0.81908 0.81908
305 2.06927 0.83965 0.03454 0.18254 0.00000 0.81746 0.81746
310 2.10968 0.79378 0.03215 0.18072 0.00000 0.81928 0.81928
315 2.13743 0.74403 0.02966 0.17768 0.00000 0.82232 0.82232
320 2.14899 0.69000 0.02707 0.17285 0.00000 0.82715 0.82715
325 2.14046 0.64692 0.02497 0.16722 0.00000 0.83278 0.83278
330 2.13052 0.63019 0.02397 0.16428 0.00000 0.83572 0.83572
335 2.14006 0.62293 0.02334 0.16469 0.00000 0.83531 0.83531
340 2.16193 0.59699 0.02203 0.16481 0.00000 0.83519 0.83519
345 2.16747 0.56093 0.02042 0.16213 0.00000 0.83787 0.83787
350 2.15577 0.52667 0.01888 0.15760 0.00000 0.84240 0.84240
355 2.13981 0.50892 0.01799 0.15401 0.00000 0.84599 0.84599
360 2.12470 0.50333 0.01754 0.15157 0.00000 0.84843 0.84843
365 2.11862 0.50863 0.01748 0.15124 0.00000 0.84876 0.84876
370 2.12564 0.51481 0.01747 0.15268 0.00000 0.84732 0.84732
375 2.14460 0.51273 0.01715 0.15495 0.00000 0.84505 0.84505
380 2.16050 0.50037 0.01652 0.15598 0.00000 0.84402 0.84402
385 2.17012 0.48419 0.01578 0.15593 0.00000 0.84407 0.84407
390 2.17542 0.47071 0.01515 0.15558 0.00000 0.84442 0.84442
395 2.18221 0.46189 0.01467 0.15580 0.00000 0.84420 0.84420
400 2.19329 0.45547 0.01430 0.15680 0.00000 0.84320 0.84320
405 2.21406 0.44135 0.01367 0.15855 0.00000 0.84145 0.84145
410 2.23231 0.41857 0.01282 0.15944 0.00000 0.84055 0.84055
415 2.24311 0.38645 0.01170 0.15887 0.00001 0.84112 0.84113
420 2.24169 0.35185 0.01053 0.15665 0.00002 0.84332 0.84333
425 2.23012 0.32263 0.00954 0.15347 0.00006 0.84646 0.84647
430 2.21456 0.30196 0.00882 0.15025 0.00013 0.84962 0.84964
435 2.20001 0.28775 0.00830 0.14752 0.00021 0.85227 0.85230
440 2.18753 0.27664 0.00789 0.14524 0.00032 0.85444 0.85449
445 2.17816 0.26901 0.00759 0.14356 0.00043 0.85601 0.85607
450 2.16685 0.26158 0.00729 0.14162 0.00059 0.85780 0.85788
455 2.15879 0.25752 0.00710 0.14029 0.00071 0.85900 0.85910
460 2.15231 0.25461 0.00695 0.13924 0.00082 0.85994 0.86005
465 2.14657 0.25126 0.00677 0.13827 0.00099 0.86074 0.86088
470 2.14331 0.24791 0.00661 0.13766 0.00116 0.86118 0.86134
475 2.14024 0.24375 0.00643 0.13705 0.00139 0.86157 0.86176
480 2.13765 0.24037 0.00629 0.13653 0.00160 0.86187 0.86209
485 2.13367 0.23619 0.00612 0.13579 0.00191 0.86231 0.86256
490 2.12945 0.23295 0.00597 0.13505 0.00222 0.86273 0.86303
495 2.12560 0.23083 0.00585 0.13441 0.00250 0.86309 0.86343
500 2.12329 0.22994 0.00578 0.13404 0.00269 0.86327 0.86363
505 2.12133 0.22947 0.00570 0.13374 0.00290 0.86336 0.86375
510 2.12101 0.22952 0.00565 0.13370 0.00304 0.86326 0.86367
515 2.12264 0.22955 0.00559 0.13393 0.00324 0.86283 0.86326
520 2.12554 0.22874 0.00552 0.13432 0.00347 0.86222 0.86268
525 2.12955 0.22646 0.00542 0.13480 0.00384 0.86136 0.86187
530 2.13394 0.22229 0.00527 0.13527 0.00445 0.86028 0.86088
535 2.13889 0.21398 0.00501 0.13566 0.00575 0.85859 0.85936
540 2.14117 0.20639 0.00479 0.13571 0.00718 0.85711 0.85808
545 2.14213 0.19838 0.00456 0.13557 0.00902 0.85541 0.85662
550 2.14203 0.19036 0.00434 0.13528 0.01129 0.85343 0.85494
555 2.14114 0.18251 0.00412 0.13490 0.01404 0.85106 0.85293
560 2.14020 0.17734 0.00398 0.13460 0.01618 0.84922 0.85136
565 2.13827 0.16965 0.00377 0.13409 0.01995 0.84597 0.84859
570 2.13564 0.16208 0.00357 0.13348 0.02444 0.84208 0.84526
575 2.13231 0.15478 0.00337 0.13280 0.02968 0.83752 0.84135
580 2.12969 0.15016 0.00325 0.13229 0.03355 0.83416 0.83845
585 2.12531 0.14373 0.00308 0.13148 0.03979 0.82872 0.83375
590 2.12057 0.13799 0.00293 0.13065 0.04638 0.82297 0.82875
595 2.11731 0.13454 0.00284 0.13009 0.05090 0.81902 0.82530
600 2.11239 0.12984 0.00271 0.12925 0.05783 0.81291 0.81995
605 2.10915 0.12697 0.00263 0.12871 0.06255 0.80874 0.81628
610 2.10436 0.12294 0.00252 0.12792 0.06987 0.80221 0.81052
615 2.10113 0.12032 0.00245 0.12739 0.07503 0.79758 0.80641
620 2.09785 0.11777 0.00238 0.12686 0.08041 0.79273 0.80211
625 2.09265 0.11410 0.00229 0.12601 0.08882 0.78517 0.79536
630 2.08893 0.11185 0.00223 0.12542 0.09445 0.78013 0.79084
635 2.08492 0.10982 0.00217 0.12479 0.09996 0.77525 0.78646
640 2.08069 0.10814 0.00212 0.12414 0.10499 0.77087 0.78251
645 2.07628 0.10690 0.00208 0.12346 0.10930 0.76723 0.77923
650 2.06936 0.10600 0.00204 0.12243 0.11389 0.76368 0.77601
655 2.06468 0.10620 0.00203 0.12174 0.11527 0.76299 0.77538
660 2.06010 0.10709 0.00203 0.12109 0.11513 0.76378 0.77609
665 2.05575 0.10872 0.00205 0.12048 0.11342 0.76609 0.77819
670 2.05173 0.11117 0.00208 0.11994 0.11010 0.76996 0.78169
675 2.04827 0.11444 0.00212 0.11950 0.10531 0.77519 0.78643
680 2.04562 0.11850 0.00218 0.11920 0.09933 0.78147 0.79212
685 2.04403 0.12332 0.00225 0.11908 0.09251 0.78841 0.79840
690 2.04373 0.12590 0.00229 0.11910 0.08903 0.79187 0.80152
695 2.04430 0.13133 0.00237 0.11931 0.08215 0.79854 0.80753
700 2.04657 0.13669 0.00245 0.11978 0.07597 0.80424 0.81265
705 2.05059 0.14150 0.00252 0.12050 0.07105 0.80846 0.81640
710 2.05630 0.14523 0.00256 0.12143 0.06780 0.81077 0.81844
715 2.05963 0.14651 0.00257 0.12195 0.06693 0.81112 0.81873
720 2.06711 0.14770 0.00257 0.12308 0.06684 0.81008 0.81775
725 2.07507 0.14683 0.00254 0.12422 0.06920 0.80658 0.81458
730 2.08291 0.14386 0.00247 0.12529 0.07423 0.80048 0.80908
735 2.08663 0.14163 0.00242 0.12578 0.07787 0.79635 0.80538
740 2.09325 0.13596 0.00230 0.12660 0.08734 0.78606 0.79613
745 2.09613 0.13255 0.00224 0.12694 0.09338 0.77968 0.79042
750 2.10072 0.12505 0.00209 0.12744 0.10778 0.76478 0.77701
755 2.10382 0.11683 0.00194 0.12771 0.12572 0.74657 0.76056
760 2.10480 0.11265 0.00186 0.12777 0.13578 0.73645 0.75139
765 2.10573 0.10417 0.00171 0.12774 0.15844 0.71382 0.73078
770 2.10566 0.10009 0.00163 0.12765 0.17068 0.70167 0.71964
775 2.10463 0.09214 0.00149 0.12736 0.19724 0.67540 0.69539
780 2.10388 0.08829 0.00142 0.12719 0.21089 0.66192 0.68291
Job completed on Sat 26 July 2025 at 02:08:51 CST after 20538 s (5:42:18)
Entire job completed on Sat 26 July 2025 at 02:08:51 CST after 20538 s (5:42:18)
and running 2 tasks.