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param_gfn2-xtb.txt
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param_gfn2-xtb.txt
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$info
level 2
name GFN2-xTB
doi 10.1021/acs.jctc.8b01176
$globpar
ks 1.85000
kp 2.23000
kd 2.23000
ksd 2.00000
kpd 2.00000
kdiff 2.00000
enscale 2.00000
ipeashift 1.78069
gam3s 1.00000
gam3p 0.50000
gam3d1 0.25000
gam3d2 0.25000
aesshift 1.20000
aesexp 4.00000
aesrmax 5.00000
alphaj 2.00000
a1 0.52000
a2 5.00000
s8 2.70000
s9 5.00000
aesdmp3 3.00000
aesdmp5 4.00000
kexp 1.50000
kexplight 1.00000
$end
$pairpar
$end
$Z= 1 Wed Apr 25 08:07:45 CEST 2018
ao=1s
lev= -10.707211
exp= 1.230000
GAM= 0.405771
GAM3= 0.800000
KCNS= -0.500000
DPOL= 5.563889
QPOL= 0.027431
REPA= 2.213717
REPB= 1.105388
POLYS= -0.953618
$end
$Z= 2 Mon Apr 23 20:44:39 CEST 2018
ao=1s2p
lev= -23.716445 -1.822307
exp= 1.669667 1.500000
GAM= 0.642029
GAM3= 2.000000
KCNS= 2.074275
DPOL= -1.000000
QPOL= -0.337528
REPA= 3.604670
REPB= 1.094283
POLYS= -4.386816
POLYP= 0.710647
$end
$Z= 3 Mon Apr 23 18:49:03 CEST 2018
ao=2s2p
lev= -4.900000 -2.217789
exp= 0.750060 0.557848
GAM= 0.245006
GAM3= 1.303821
KCNS= 1.620836
KCNP= -0.623876
DPOL= -0.500000
QPOL= 0.020000
REPA= 0.475307
REPB= 1.289367
POLYS= -4.750398
POLYP= 20.424920
LPARP= 1.972612
$end
$Z= 4 Mon Apr 23 20:04:44 CEST 2018
ao=2s2p
lev= -7.743081 -3.133433
exp= 1.034720 0.949332
GAM= 0.684789
GAM3= 0.574239
KCNS= 1.187759
KCNP= 0.550528
DPOL= -0.613341
QPOL= -0.058586
REPA= 0.939696
REPB= 4.221216
POLYS= -7.910394
POLYP= -0.476438
LPARP= 9.658467
$end
$Z= 5 Mon Apr 23 23:47:44 CEST 2018
ao=2s2p
lev= -9.224376 -7.419002
exp= 1.479444 1.479805
GAM= 0.513556
GAM3= 0.946104
KCNS= 0.120462
KCNP= -0.141086
DPOL= -0.481186
QPOL= -0.058228
REPA= 1.373856
REPB= 7.192431
POLYS= -5.183150
POLYP= -2.453322
LPARP= 3.994080
$end
$Z= 6 Wed Apr 25 08:07:45 CEST 2018
ao=2s2p
lev= -13.970922 -10.063292
exp= 2.096432 1.800000
GAM= 0.538015
GAM3= 1.500000
KCNS= -0.102144
KCNP= 0.161657
DPOL= -0.411674
QPOL= 0.213583
REPA= 1.247655
REPB= 4.231078
POLYS= -2.294321
POLYP= -0.271102
LPARP= 1.056358
$end
$Z= 7 Wed Apr 25 08:07:45 CEST 2018
ao=2s2p
lev= -16.686243 -12.523956
exp= 2.339881 2.014332
GAM= 0.461493
GAM3= -0.639780
KCNS= -1.955336
KCNP= 0.561076
DPOL= 3.521273
QPOL= 2.026786
REPA= 1.682689
REPB= 5.242592
POLYS= -8.506003
POLYP= -2.504201
LPARP= 1.164892
$end
$Z= 8 Wed Apr 25 08:07:45 CEST 2018
ao=2s2p
lev= -20.229985 -15.503117
exp= 2.439742 2.137023
GAM= 0.451896
GAM3= -0.517134
KCNS= 0.117826
KCNP= -0.145102
DPOL= -4.935670
QPOL= -0.310828
REPA= 2.165712
REPB= 5.784415
POLYS= -14.955291
POLYP= -3.350819
LPARP= 1.497020
$end
$Z= 9 Mon Apr 23 13:58:50 CEST 2018
ao=2s2p
lev= -23.458179 -15.746583
exp= 2.416361 2.308399
GAM= 0.531518
GAM3= 1.426212
KCNS= 0.394362
KCNP= -0.538373
DPOL= -8.339183
QPOL= -0.245955
REPA= 2.421394
REPB= 7.021486
POLYS= -13.011924
POLYP= -12.300828
LPARP= 1.677376
$end
$Z=10 Tue Apr 24 08:45:44 CEST 2018
ao=2s2p3d
lev= -24.500000 -18.737298 -5.517827
exp= 3.084104 2.312051 2.815609
GAM= 0.850000
GAM3= 0.500000
KCNS= -0.014933
KCNP= 0.232093
KCND= 1.096714
DPOL= 10.000000
QPOL= -0.500000
REPA= 3.318479
REPB= 11.041068
POLYS= -16.377759
POLYP= -4.860545
POLYD= -16.922333
LPARP= 1.190576
LPARD= -3.200000
$end
$Z=11 Tue Apr 24 16:34:09 CEST 2018
ao=3s3p
lev= -4.546934 -1.332719
exp= 0.763787 0.573553
GAM= 0.271056
GAM3= 1.798727
KCNS= -0.042211
KCNP= -0.144323
DPOL= 0.000000
QPOL= 0.020000
REPA= 0.572728
REPB= 5.244917
POLYS= -4.033495
POLYP= 20.873908
LPARP= 1.018894
$end
$Z=12 Tue Apr 24 15:04:41 CEST 2018
ao=3s3p3d
lev= -6.339908 -0.697688 -1.458197
exp= 1.184203 0.717769 1.300000
GAM= 0.344822
GAM3= 2.349164
KCNS= 1.164444
KCNP= -0.079924
KCND= 1.192409
DPOL= -0.082005
QPOL= -0.005516
REPA= 0.917975
REPB= 18.083164
POLYS= -11.167374
POLYP= 39.076962
POLYD= 12.691061
LPARP= 14.000000
LPARD= -0.500000
$end
$Z=13 Tue Apr 24 12:58:17 CEST 2018
ao=3s3p3d
lev= -9.329017 -5.927846 -3.042325
exp= 1.352531 1.391201 1.000000
GAM= 0.364801
GAM3= 1.400000
KCNS= 0.715422
KCNP= -0.244485
KCND= 0.406173
DPOL= 2.633341
QPOL= -0.021887
REPA= 0.876623
REPB= 17.867328
POLYS= -10.678141
POLYP= -12.442837
POLYD= 16.311089
LPARP= -0.603699
LPARD= 2.000000
$end
$Z=14 Tue Apr 24 12:33:07 CEST 2018
ao=3s3p3d
lev= -14.360932 -6.915131 -1.825036
exp= 1.773917 1.718996 1.250000
GAM= 0.720000
GAM3= 1.936289
KCNS= 1.858479
KCNP= -1.383073
KCND= -1.935494
DPOL= -0.025750
QPOL= -0.080000
REPA= 1.187323
REPB= 40.001111
POLYS= 2.358522
POLYP= -7.900406
POLYD= 11.366185
LPARP= -5.580042
LPARD= -2.300000
$end
$Z=15 Mon Apr 23 19:31:07 CEST 2018
ao=3s3p3d
lev= -17.518756 -9.842286 -0.444893
exp= 1.816945 1.903247 1.167533
GAM= 0.297739
GAM3= 0.711291
KCNS= 0.547610
KCNP= -0.489930
KCND= 2.429507
DPOL= 2.110225
QPOL= 0.028679
REPA= 1.143343
REPB= 19.683502
POLYS= -19.831771
POLYP= -5.515577
POLYD= 26.397535
LPARP= -1.558060
LPARD= -3.500000
$end
$Z=16 Tue Apr 24 11:44:34 CEST 2018
ao=3s3p3d
lev= -20.029654 -11.377694 -0.420282
exp= 1.981333 2.025643 1.702555
GAM= 0.339971
GAM3= -0.501722
KCNS= -0.256951
KCNP= -0.098465
KCND= 2.007690
DPOL= -0.151117
QPOL= 0.442859
REPA= 1.214553
REPB= 14.995090
POLYS= -25.855520
POLYP= -8.048064
POLYD= 25.993857
LPARP= -1.085866
LPARD= -2.500000
$end
$Z=17 Mon Apr 23 14:09:22 CEST 2018
ao=3s3p3d
lev= -29.278781 -12.673758 -0.240338
exp= 2.485265 2.199650 2.476089
GAM= 0.248514
GAM3= 1.495483
KCNS= 0.617972
KCNP= -0.181618
KCND= 1.672768
DPOL= -2.536958
QPOL= 0.122783
REPA= 1.577144
REPB= 17.353134
POLYS= -16.562004
POLYP= -6.986430
POLYD= 38.045622
LPARP= 4.989400
LPARD= 5.000000
$end
$Z=18 Mon Apr 23 21:35:52 CEST 2018
ao=3s3p3d
lev= -16.487730 -13.910539 -1.167213
exp= 2.329679 2.149419 1.950531
GAM= 0.502376
GAM3= -0.315455
KCNS= 0.000554
KCNP= 0.065921
KCND= -2.732165
DPOL= -2.077329
QPOL= -1.083404
REPA= 0.896198
REPB= 7.266606
POLYS= -23.893924
POLYP= -3.727322
POLYD= 26.812872
LPARP= -0.461133
LPARD= -0.100000
$end
$Z=19 Sat Apr 14 20:36:24 CEST 2018
ao=4s4p
lev= -4.510348 -0.934377
exp= 0.875961 0.631694
GAM= 0.247602
GAM3= 2.033085
KCNS= -0.339245
KCNP= 0.174542
DPOL= -0.103383
QPOL= 0.025000
REPA= 0.482206
REPB= 10.439482
POLYS= -6.076060
POLYP= 21.187329
LPARP= 3.483655
$end
$Z=20 Wed Apr 25 09:52:15 CEST 2018
ao=4s4p3d
lev= -5.056506 -1.150304 -0.776883
exp= 1.267130 0.786247 1.380000
GAM= 0.320378
GAM3= 2.006898
KCNS= 0.570930
KCNP= -0.074926
KCND= 1.013752
DPOL= -0.236675
QPOL= 0.010000
REPA= 0.683051
REPB= 14.786701
POLYS= -9.718719
POLYP= 31.973372
POLYD= 9.528649
LPARP= 15.000000
LPARD= -2.500000
$end
$Z=21 Thu Apr 26 12:35:08 CEST 2018
ao=3d4s4p
lev= -5.196187 -8.877940 -2.008206
exp= 2.440000 1.358701 1.019252
GAM= 0.472633
GAM3= 0.500000
KCNS= 0.991293
KCNP= -0.281241
KCND= 2.026777
DPOL= -0.515177
QPOL= -0.042004
REPA= 0.574299
REPB= 8.004267
POLYS= 0.686569
POLYP= 38.044933
POLYD= -34.502301
LPARP= -0.800000
LPARD= -2.046716
$end
$Z=22 Thu Apr 26 11:10:49 CEST 2018
ao=3d4s4p
lev= -7.234331 -10.900000 -1.928783
exp= 1.849994 1.469983 0.957410
GAM= 0.513586
GAM3= 1.767268
KCNS= 1.007021
KCNP= -0.237074
KCND= 1.028188
DPOL= -0.434506
QPOL= 0.059660
REPA= 0.723104
REPB= 12.036336
POLYS= 4.561234
POLYP= 51.801626
POLYD= -27.724389
LPARP= -3.800000
LPARD= -4.921114
$end
$Z=23 Thu Apr 26 09:20:35 CEST 2018
ao=3d4s4p
lev= -9.015342 -9.573347 -0.706647
exp= 1.673577 1.383176 0.938025
GAM= 0.589187
GAM3= 0.900000
KCNS= 0.235696
KCNP= -0.108232
KCND= 0.164476
DPOL= -0.350000
QPOL= 0.009764
REPA= 0.928532
REPB= 15.677873
POLYS= 9.702482
POLYP= 51.178301
POLYD= -29.827563
LPARP= -4.500000
LPARD= -0.379088
$end
$Z=24 Thu Apr 26 07:32:39 CEST 2018
ao=3d4s4p
lev= -7.209794 -9.201304 -0.696957
exp= 1.568211 1.395427 1.080270
GAM= 0.396299
GAM3= 0.300000
KCNS= -0.232087
KCNP= -0.188919
KCND= 0.289291
DPOL= 0.149669
QPOL= 0.137744
REPA= 0.966993
REPB= 19.517914
POLYS= 13.376234
POLYP= 48.092152
POLYD= -27.971622
LPARP= -4.700000
LPARD= 7.405872
$end
$Z=25 Wed Apr 25 23:08:46 CEST 2018
ao=3d4s4p
lev= -10.120933 -5.617346 -4.198724
exp= 1.839250 1.222190 1.240215
GAM= 0.346651
GAM3= 0.600000
KCNS= -0.275000
KCNP= -0.015839
KCND= -0.195827
DPOL= -0.759168
QPOL= 0.229903
REPA= 1.071100
REPB= 18.760605
POLYS= 28.519691
POLYP= 26.346555
POLYD= -31.255885
LPARP= -6.000000
LPARD= 0.545811
$end
$Z=26 Wed Apr 25 21:55:30 CEST 2018
ao=3d4s4p
lev= -10.035473 -5.402911 -3.308988
exp= 1.911049 1.022393 1.294467
GAM= 0.271594
GAM3= -0.500000
KCNS= -4.049876
KCNP= -0.756480
KCND= -0.274654
DPOL= 0.412929
QPOL= 0.267734
REPA= 1.113422
REPB= 20.360089
POLYS= 11.527794
POLYP= 39.459890
POLYD= -28.614961
LPARP= -6.500000
LPARD= 4.046615
$end
$Z=27 Wed Apr 25 21:35:20 CEST 2018
ao=3d4s4p
lev= -10.580430 -8.596723 -2.585753
exp= 2.326507 1.464221 1.298678
GAM= 0.477760
GAM3= 0.300000
KCNS= -0.227872
KCNP= 0.076513
KCND= 0.121980
DPOL= -0.247938
QPOL= 0.048237
REPA= 1.241717
REPB= 27.127744
POLYS= 9.168460
POLYP= 25.424719
POLYD= -22.355636
LPARP= -6.500000
LPARD= -2.418493
$end
$Z=28 Wed Apr 25 15:44:57 CEST 2018
ao=3d4s4p
lev= -12.712236 -8.524281 -2.878873
exp= 2.430756 1.469945 1.317046
GAM= 0.344970
GAM3= -0.200000
KCNS= 0.310301
KCNP= 0.226796
KCND= -0.066417
DPOL= -1.261887
QPOL= -0.080000
REPA= 1.077516
REPB= 10.533269
POLYS= 20.839550
POLYP= 30.886445
POLYD= -25.385640
LPARP= -6.000000
LPARD= -0.611188
$end
$Z=29 Wed Apr 25 14:32:53 CEST 2018
ao=3d4s4p
lev= -9.506548 -6.922958 -2.267723
exp= 2.375425 1.550837 1.984703
GAM= 0.202969
GAM3= 0.500000
KCNS= 3.349047
KCNP= -2.619446
KCND= -0.173684
DPOL= -0.700000
QPOL= -0.345631
REPA= 0.998768
REPB= 9.913846
POLYS= 17.798264
POLYP= 14.977818
POLYD= -26.508943
LPARP= 0.700000
LPARD= 13.333066
$end
$Z=30 Wed Apr 25 13:34:15 CEST 2018
ao=4s4p
lev= -7.177294 -0.991895
exp= 1.664847 1.176434
GAM= 0.564152
GAM3= 2.312896
KCNS= 2.011910
KCNP= -0.055135
DPOL= -0.100000
QPOL= 0.007658
REPA= 1.160262
REPB= 22.099503
POLYS= -9.240315
POLYP= 22.271839
LPARP= 0.684343
$end
$Z=31 Wed Apr 25 08:21:38 CEST 2018
ao=4s4p4d
lev= -12.449656 -4.469873 -0.582255
exp= 1.720919 1.591570 1.050000
GAM= 0.432236
GAM3= 2.334269
KCNS= -0.234627
KCNP= 1.305831
KCND= 0.165604
DPOL= 0.267219
QPOL= -0.003616
REPA= 1.122923
REPB= 31.146750
POLYS= -19.018211
POLYP= -1.137790
POLYD= 35.401863
LPARP= -5.416555
LPARD= -3.000000
$end
$Z=32 Tue Apr 24 21:32:01 CEST 2018
ao=4s4p4d
lev= -16.369792 -8.207673 -0.994226
exp= 1.990429 1.830340 1.100000
GAM= 0.802051
GAM3= -0.064775
KCNS= 0.361068
KCNP= -0.014474
KCND= -1.042559
DPOL= 0.108460
QPOL= -0.003589
REPA= 1.222349
REPB= 42.100144
POLYS= -21.333673
POLYP= -9.749043
POLYD= 28.634699
LPARP= -3.809089
LPARD= -1.500000
$end
$Z=33 Tue Apr 24 11:01:51 CEST 2018
ao=4s4p4d
lev= -16.421504 -9.311147 -0.276830
exp= 2.026128 1.949257 1.040181
GAM= 0.571748
GAM3= 1.106041
KCNS= -0.129640
KCNP= -0.236470
KCND= 2.330144
DPOL= -0.201294
QPOL= 0.014149
REPA= 1.249372
REPB= 39.147587
POLYS= -23.820664
POLYP= -10.644177
POLYD= 30.711130
LPARP= -4.104743
LPARD= -5.000000
$end
$Z=34 Tue Jun 26 11:49:08 CEST 2018
ao=4s4p4d
lev= -20.584732 -10.910799 -0.110636
exp= 2.230969 2.150656 1.317549
GAM= 0.235052
GAM3= 0.913725
KCNS= -0.061654
KCNP= -0.435018
KCND= 2.768559
DPOL= -0.288648
QPOL= 0.085728
REPA= 1.230284
REPB= 27.426779
POLYS= -24.506414
POLYP= -13.765750
POLYD= 29.611132
LPARP= 1.192113
LPARD= -2.500000
$end
$Z=35 Tue Apr 24 12:21:41 CEST 2018
ao=4s4p4d
lev= -23.583718 -12.588824 0.047980
exp= 2.077587 2.263120 1.845038
GAM= 0.261253
GAM3= 1.300000
KCNS= 0.006150
KCNP= -0.058347
KCND= 2.250180
DPOL= -1.088586
QPOL= 0.216935
REPA= 1.296174
REPB= 32.845361
POLYS= -25.005079
POLYP= -14.520078
POLYD= 36.614038
LPARP= 5.203002
LPARD= 4.000000
$end
$Z=36 Mon Apr 23 22:09:45 CEST 2018
ao=4s4p4d
lev= -17.221422 -13.633377 -0.940657
exp= 2.445680 2.210494 1.884991
GAM= 0.424373
GAM3= 0.239815
KCNS= -0.070305
KCNP= 0.076023
KCND= 0.349523
DPOL= -0.889357
QPOL= -0.415024
REPA= 0.908074
REPB= 17.363803
POLYS= -32.658744
POLYP= -13.600093
POLYD= 23.204749
LPARP= -2.503223
LPARD= -0.700000
$end
$Z=37 Sat Apr 14 20:41:25 CEST 2018
ao=5s5p
lev= -4.353793 -1.392938
exp= 1.017267 0.870130
GAM= 0.210481
GAM3= 2.916203
KCNS= -1.516926
KCNP= 0.203437
DPOL= -0.093328
QPOL= 0.015000
REPA= 0.574054
REPB= 44.338211
POLYS= 4.325404
POLYP= 23.255114
LPARP= 9.386493
$end
$Z=38 Wed Apr 25 10:52:06 CEST 2018
ao=5s5p4d
lev= -6.291692 -1.872475 -0.890492
exp= 1.419028 0.928932 1.500000
GAM= 0.340000
GAM3= 1.800000
KCNS= 0.409020
KCNP= -0.418725
KCND= 0.401255
DPOL= -0.459925
QPOL= 0.015000
REPA= 0.697345
REPB= 34.365525
POLYS= -14.506782
POLYP= 20.213982
POLYD= 10.816244
LPARP= 15.000000
LPARD= -2.500000
$end
$Z=39 Thu Apr 26 13:17:08 CEST 2018
ao=4d5s5p
lev= -8.015206 -12.194181 -0.966195
exp= 2.670141 1.633876 1.165412
GAM= 0.711958
GAM3= 0.100000
KCNS= 1.937516
KCNP= -0.641897
KCND= -1.270337
DPOL= -0.637291
QPOL= 0.010460
REPA= 0.706172
REPB= 17.326237
POLYS= -2.125866
POLYP= 52.161869
POLYD= -39.529477
LPARP= -4.500000
LPARD= -3.349288
$end
$Z=40 Thu Apr 26 11:38:52 CEST 2018
ao=4d5s5p
lev= -7.409832 -10.199105 -1.066939
exp= 2.238668 1.702480 1.129590
GAM= 0.461440
GAM3= 0.700000
KCNS= 1.266548
KCNP= 0.279435
KCND= -0.566943
DPOL= -0.599615
QPOL= -0.012944
REPA= 0.681106
REPB= 24.263093
POLYS= 7.538902
POLYP= 58.914069
POLYD= -28.358876
LPARP= -1.100000
LPARD= -4.422630
$end
$Z=41 Thu Apr 26 10:08:21 CEST 2018
ao=4d5s5p
lev= -8.440821 -11.384021 -0.103760
exp= 1.706832 1.666463 1.132172
GAM= 0.952957
GAM3= 0.500000
KCNS= 2.555962
KCNP= -0.002341
KCND= -1.356485
DPOL= -0.288729
QPOL= 0.041491
REPA= 0.865552
REPB= 30.562732
POLYS= -5.141080
POLYP= 55.654247
POLYD= -27.963746
LPARP= -0.500000
LPARD= -3.562950
$end
$Z=42 Thu Apr 26 14:26:12 CEST 2018
ao=4d5s5p
lev= -7.995133 -7.336245 -3.686225
exp= 1.777658 1.639917 1.159781
GAM= 0.586134
GAM3= 0.919928
KCNS= 3.008411
KCNP= -1.040348
KCND= 0.620172
DPOL= 0.346327
QPOL= 0.312549
REPA= 1.034519
REPB= 48.312796
POLYS= -0.583137
POLYP= 29.199580
POLYD= -22.573688
LPARP= -3.000000
LPARD= -4.301371
$end
$Z=43 Thu Apr 26 07:02:10 CEST 2018
ao=4d5s5p
lev= -9.587897 -6.792444 -3.325525
exp= 1.918066 1.918167 1.346082
GAM= 0.368054
GAM3= 0.600000
KCNS= -0.586205
KCNP= -0.087319
KCND= -0.066526
DPOL= -0.458416
QPOL= 0.155242
REPA= 1.019565
REPB= 44.779882
POLYS= 36.096045
POLYP= 25.095742
POLYD= -27.342552
LPARP= -6.000000
LPARD= 3.956819
$end
$Z=44 Wed Apr 25 22:11:15 CEST 2018
ao=4d5s5p
lev= -10.285405 -5.332608 -3.307153
exp= 2.102697 1.749643 1.348322
GAM= 0.711205
GAM3= -0.500000
KCNS= 4.471162
KCNP= -0.034723
KCND= -0.263914
DPOL= -0.081922
QPOL= 0.359228
REPA= 1.031669
REPB= 28.070247
POLYS= 10.106270
POLYP= 34.028722
POLYD= -27.583213
LPARP= -6.500000
LPARD= -3.052305
$end
$Z=45 Wed Apr 25 17:50:00 CEST 2018
ao=4d5s5p
lev= -11.756644 -7.850495 -3.007906
exp= 2.458187 1.811796 1.398452
GAM= 0.509183
GAM3= 0.300000
KCNS= 0.066741
KCNP= -0.213308
KCND= 0.104368
DPOL= 0.007016
QPOL= 0.008570
REPA= 1.094599
REPB= 38.035941
POLYS= 15.413317
POLYP= 31.070684
POLYD= -19.656064
LPARP= -6.500000
LPARD= -1.881774
$end
$Z=46 Wed Apr 25 16:26:58 CEST 2018
ao=4d5s5p
lev= -11.963518 -9.714059 -2.035281
exp= 2.353691 1.828354 1.333352
GAM= 0.273310
GAM3= 0.800000
KCNS= 0.266820
KCNP= 0.503075
KCND= 0.060285
DPOL= -0.310361
QPOL= -0.040485
REPA= 1.092745
REPB= 28.674700
POLYS= 6.200145
POLYP= 45.341322
POLYD= -27.173113
LPARP= -6.000000
LPARD= 0.931707
$end
$Z=47 Wed Apr 25 14:58:12 CEST 2018
ao=4d5s5p
lev= -9.591083 -8.083960 -2.934333
exp= 2.843549 1.798462 1.266649
GAM= 0.263740
GAM3= 0.200000
KCNS= -0.065794
KCNP= 1.677171
KCND= -0.062719
DPOL= -0.800314
QPOL= -0.020810
REPA= 0.678344
REPB= 6.493286
POLYS= 1.091490
POLYP= 11.561444
POLYD= -16.490742
LPARP= -0.300000
LPARD= 8.024848
$end
$Z=48 Wed Apr 25 13:51:20 CEST 2018
ao=5s5p
lev= -7.252341 -0.744865
exp= 1.846689 1.141823
GAM= 0.392012
GAM3= 2.073217
KCNS= 1.418145
KCNP= -0.309814
DPOL= -0.105364
QPOL= 0.012250
REPA= 0.936236
REPB= 26.226628
POLYS= -6.076865
POLYP= 37.671924
LPARP= 2.388669
$end
$Z=49 Wed Apr 25 09:10:13 CEST 2018
ao=5s5p5d
lev= -13.040909 -4.507143 -0.805666
exp= 1.963283 1.685138 1.050000
GAM= 0.461812
GAM3= 1.900000
KCNS= -0.098312
KCNP= 0.994688
KCND= 0.168649
DPOL= 0.951079
QPOL= -0.002031
REPA= 1.024007
REPB= 63.854240
POLYS= -21.938535
POLYP= -1.949646
POLYD= 31.354500
LPARP= -5.867460
LPARD= -2.800000
$end
$Z=50 Tue Apr 24 23:22:40 CEST 2018
ao=5s5p5d
lev= -19.970428 -7.367059 -2.077548
exp= 2.551510 1.893784 1.100000
GAM= 0.900000
GAM3= -0.178396
KCNS= -0.454629
KCNP= -0.320651
KCND= -1.459407
DPOL= 0.085029
QPOL= -0.008243
REPA= 1.139959
REPB= 80.053438
POLYS= -17.518223
POLYP= -7.802870
POLYD= 12.611148
LPARP= -5.090746
LPARD= -0.600000
$end
$Z=51 Tue Apr 24 17:15:55 CEST 2018
ao=5s5p5d
lev= -18.371244 -7.350148 0.909033
exp= 2.307407 2.179752 1.256087
GAM= 0.942294
GAM3= 1.100000
KCNS= -0.147626
KCNP= -0.091175
KCND= 1.602872
DPOL= -0.015519
QPOL= -0.020630
REPA= 1.122937
REPB= 77.057560
POLYS= -17.543533
POLYP= -12.494609
POLYD= 30.872654
LPARP= -6.278501
LPARD= -5.500000
$end
$Z=52 Tue Apr 24 09:22:30 CEST 2018
ao=5s5p5d
lev= -21.930653 -9.480374 0.978922
exp= 2.434144 2.182459 1.373076
GAM= 0.750000
GAM3= 0.953683
KCNS= 0.115389
KCNP= -0.082051
KCND= 3.013228
DPOL= -0.263414
QPOL= -0.026864
REPA= 1.000712
REPB= 48.614745
POLYS= -24.893875
POLYP= -11.231996
POLYD= 31.843215
LPARP= -1.555334
LPARD= 0.600000
$end
$Z=53 Fri Jul 13 08:21:10 CEST 2018
ao=5s5p5d
lev= -20.949407 -12.180159 -0.266596
exp= 2.159500 2.308379 1.691185
GAM= 0.383124
GAM3= 1.200000
KCNS= -0.506150
KCNP= 0.084766
KCND= 3.077127
DPOL= -0.603648
QPOL= 0.069660
REPA= 1.017946
REPB= 63.319176
POLYS= -26.957547
POLYP= -14.183312
POLYD= 28.211905
LPARP= -0.338735
LPARD= 3.000000
$end
$Z=54 Mon Apr 23 22:36:56 CEST 2018
ao=5s5p5d
lev= -19.090498 -11.249471 -0.497097
exp= 2.715140 2.312510 1.855707
GAM= 0.424164
GAM3= -0.118925
KCNS= -0.020195
KCNP= 0.017246