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.param_stda1.xtb
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.param_stda1.xtb
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$globpar
ks 1.8000
kp 2.8350
kd 2.0860
kf 2.0000
kdiffa 0.0000
kdiffb 0.0000
wllscal 2.6000
gscal 0.3910
zcnf 0.6500
tscal 0.3300
kcn 0.3000
fpol 1.0000
ken -0.5900
lshift 0.0000
lshifta 0.0000
split 0.0000
zqf 0.0000
$end
$Z= 1 Sat Feb 20 21:38:01 CET 2016
ao=1s
lev= -13.751157
exp= 1.051071
EN= 2.327352
$end
$Z= 3 Sat Feb 20 23:24:42 CET 2016
ao=2s2p
lev= -7.881535 -3.188816
exp= 0.799200 0.623348
EN= 1.263316
$end
$Z= 4 Sat Feb 20 23:25:01 CET 2016
ao=2s2p
lev= -13.403963 -7.092060
exp= 1.539775 0.436928
EN= 1.140686
$end
$Z= 5 Sat Feb 20 21:38:01 CET 2016
ao=2s2p
lev= -17.927409 -8.538581
exp= 2.170332 1.400095
EN= 3.405096
$end
$Z= 6 Sat Feb 20 21:38:01 CET 2016
ao=2s2p
lev= -19.378245 -11.993376
exp= 2.021003 1.497917
EN= 2.731126
$end
$Z= 7 Sat Feb 20 21:38:01 CET 2016
ao=2s2p
lev= -21.576984 -16.125120
exp= 2.275442 2.056788
EN= 3.572605
$end
$Z= 8 Sat Feb 20 21:38:01 CET 2016
ao=2s2p
lev= -21.648843 -17.239740
exp= 2.110798 2.329048
EN= 3.699670
$end
$Z= 9 Sat Feb 20 21:51:24 CET 2016
ao=2s2p
lev= -19.384211 -19.426034
exp= 2.614957 2.777297
EN= 3.394043
$end
$Z=10 Sun Feb 14 22:41:38
ao=2s2p
lev= -44.924000 -27.958317
exp= 2.881200 2.742100
EN= 4.500000
$end
$Z=11 Sat Feb 20 23:25:19 CET 2016
ao=3s3p
lev= -8.664366 -5.905707
exp= 1.640096 0.348678
EN= 1.589310
$end
$Z=12 Sat Feb 20 23:25:47 CET 2016
ao=3s3p
lev= -12.693633 -8.128821
exp= 1.302878 0.504252
EN= 0.032757
$end
$Z=13 Sat Feb 20 23:13:41 CET 2016
ao=3s3p3d
lev= -13.954079 -8.756455 2.137294
exp= 2.264845 1.600686 -99.000000
EN= 2.442751
$end
$Z=14 Sat Feb 20 23:13:41 CET 2016
ao=3s3p3d
lev= -15.878520 -11.819591 0.548209
exp= 2.354763 1.324308 -99.000000
EN= 1.199046
$end
$Z=15 Sat Feb 20 23:13:41 CET 2016
ao=3s3p3d
lev= -16.887204 -14.235194 0.824249
exp= 2.722003 1.529152 -99.000000
EN= 2.234515
$end
$Z=16 Sat Feb 20 23:13:41 CET 2016
ao=3s3p3d
lev= -22.000000 -15.834192 -2.593599
exp= 2.671470 1.836978 -99.000000
EN= 1.915054
$end
$Z=17 Sat Feb 20 23:13:41 CET 2016
ao=3s3p3d
lev= -21.000000 -17.375270 -1.372943
exp= 2.596786 2.088291 -99.000000
EN= 2.374955
$end
$Z=19 Sat Feb 20 23:26:13 CET 2016
ao=4s4p
lev= -7.829909 -5.411338
exp= 1.495393 0.532923
EN= 0.868155
$end
$Z=20 Sat Feb 20 23:26:36 CET 2016
ao=4s4p
lev= -7.969843 -7.802385
exp= 1.155717 1.770842
EN= 1.156989
$end
$Z=21 Sat Feb 20 23:13:41 CET 2016
ao=3d4s4p
lev= -7.015294 -10.289407 -12.127196
exp= 2.058028 0.428227 0.663413
EN= 0.037584
$end
$Z=22 Sat Feb 20 23:13:41 CET 2016
ao=3d4s4p
lev= -7.861301 -10.337836 -10.789456
exp= 2.171794 0.596708 0.747174
EN= 1.506037
$end
$Z=23 Sat Feb 20 23:13:41 CET 2016
ao=3d4s4p
lev= -8.707308 -10.386265 -9.451715
exp= 2.285560 0.765189 0.830935
EN= 2.145336
$end
$Z=24 Sat Feb 20 23:13:41 CET 2016
ao=3d4s4p
lev= -9.553314 -10.434693 -8.113975
exp= 2.399326 0.933669 0.914695
EN= 2.113757
$end
$Z=25 Sat Feb 20 23:13:41 CET 2016
ao=3d4s4p
lev= -10.399321 -10.483122 -6.776235
exp= 2.513092 1.102150 0.998456
EN= 2.280675
$end
$Z=26 Sat Feb 20 23:13:41 CET 2016
ao=3d4s4p
lev= -11.245328 -10.531551 -5.438495
exp= 2.626857 1.270631 1.082217
EN= 2.229901
$end
$Z=27 Sat Feb 20 23:13:41 CET 2016
ao=3d4s4p
lev= -12.091335 -10.579980 -4.100754
exp= 2.740623 1.439112 1.165977
EN= 2.587947
$end
$Z=28 Sat Feb 20 23:13:41 CET 2016
ao=3d4s4p
lev= -12.937341 -10.628408 -2.763014
exp= 2.854389 1.607592 1.249738
EN= 1.418937
$end
$Z=29 Sat Feb 20 23:13:41 CET 2016
ao=3d4s4p
lev= -13.783348 -10.676837 -1.425274
exp= 2.968155 1.776073 1.333499
EN= 4.371780
$end
$Z=30 Sat Feb 20 23:26:55 CET 2016
ao=4s4p
lev= -21.748922 -5.280437
exp= 2.312877 0.425975
EN= 0.395072
$end
$Z=31 Fri Sep 2 11:40:34 CEST 2016
ao=4s4p4d
lev= -14.846373 -8.786294 6.870767
exp= 2.242350 2.065439 -99.000000
EN= 2.212598
$end
$Z=32 Wed Aug 31 15:59:06 CEST 2016
ao=4s4p4d
lev= -16.317672 -11.984139 4.208333
exp= 2.576293 1.522858 -99.000000
EN= 0.688632
$end
$Z=33 Fri Sep 2 17:48:51 CEST 2016
ao=4s4p4d
lev= -15.119432 -12.803798 1.676292
exp= 2.228765 1.867027 -99.000000
EN= 2.132531
$end
$Z=34 Wed Aug 31 17:01:01 CEST 2016
ao=4s4p4d
lev= -16.871366 -15.977721 -0.853608
exp= 1.770725 1.935918 -99.000000
EN= 1.315075
$end
$Z=35 Sat Feb 20 23:13:41 CET 2016
ao=4s4p4d
lev= -19.000000 -18.320992 -1.898981
exp= 2.185561 2.124690 -99.000000
EN= 0.811128
$end
$Z=37 Fri Mar 18 20:49:46 CET 2016
ao=5s5p
lev= -7.135595 -3.953318
exp= 1.345821 1.446335
EN= 0.020648
$end
$Z=38 Wed Sep 21 09:25:42 CEST 2016
ao=5s5p
lev= -7.457055 -7.308730
exp= 1.218493 1.698185
EN= 1.086353
$end
$Z=39 Sat Sep 10 14:35:13 CEST 2016
ao=4d5s5p
lev= -7.051743 -11.449444 -12.099399
exp= 2.048162 0.438990 0.744938
EN= 0.336539
$end
$Z=40 Wed Sep 7 16:55:33 CEST 2016
ao=4d5s5p
lev= -7.883002 -11.370946 -10.393650
exp= 2.135242 0.579571 0.906228
EN= 0.976517
$end
$Z=41 Wed Sep 7 16:55:33 CEST 2016
ao=4d5s5p
lev= -8.714261 -11.292448 -8.687900
exp= 2.222323 0.720151 1.067517
EN= 0.617678
$end
$Z=42 Wed Sep 7 16:55:33 CEST 2016
ao=4d5s5p
lev= -9.545521 -11.213950 -6.982151
exp= 2.309403 0.860732 1.228807
EN= 1.760781
$end
$Z=43 Wed Sep 7 16:55:33 CEST 2016
ao=4d5s5p
lev= -10.376780 -11.135452 -5.276402
exp= 2.396483 1.001313 1.390096
EN= 0.871721
$end
$Z=44 Wed Sep 7 16:55:33 CEST 2016
ao=4d5s5p
lev= -11.208039 -11.056953 -3.570652
exp= 2.483563 1.141893 1.551386
EN= 1.316153
$end
$Z=45 Wed Sep 7 16:55:33 CEST 2016
ao=4d5s5p
lev= -12.039299 -10.978455 -1.864903
exp= 2.570644 1.282474 1.712676
EN= 2.320132
$end
$Z=46 Wed Sep 7 16:55:33 CEST 2016
ao=4d5s5p
lev= -12.870558 -10.899957 -0.159153
exp= 2.657724 1.423054 1.873965
EN= 0.125760
$end
$Z=47 Sat Sep 10 14:35:13 CEST 2016
ao=4d5s5p
lev= -13.701817 -10.821459 1.546596
exp= 2.744804 1.563635 2.035255
EN= 3.321728
$end
$Z=48 Wed Aug 31 19:07:17 CEST 2016
ao=5s5p
lev= -21.079306 -6.088509
exp= 1.785289 0.612280
EN= 1.159922
$end
$Z=49 Fri Sep 2 16:20:43 CEST 2016
ao=5s5p5d
lev= -19.376234 -7.197254 1.563211
exp= 1.985939 2.242653 -99.000000
EN= 0.865035
$end
$Z=50 Sat Sep 2 16:44:48 CEST 2016
ao=5s5p5d
lev= -19.624845 -10.403894 8.275821
exp= 2.361587 1.642049 -99.000000
EN= 0.078094
$end
$Z=51 Fri Sep 2 18:12:47 CEST 2016
ao=5s5p5d
lev= -19.750923 -13.664446 4.173547
exp= 2.491235 1.617820 -99.000000
EN= 0.684316
$end
$Z=52 Fri Sep 2 21:35:45 CEST 2016
ao=5s5p5d
lev= -17.243039 -16.126007 0.019253
exp= 2.608204 1.875164 -99.000000
EN= 0.420335
$end
$Z=53 Sun Feb 21 09:02:01 CET 2016
ao=5s5p5d
lev= -18.000000 -16.968490 -1.452586
exp= 2.500000 1.986627 -99.000000
EN= 0.453114
$end
$Z=55 Fri Mar 18 20:56:22 CET 2016
ao=6s6p
lev= -6.867561 -4.938313
exp= 1.555359 1.658885
EN= 0.016939
$end
$Z=56 Wed Sep 21 09:36:49 CEST 2016
ao=6s6p
lev= -8.696186 -7.822302
exp= 1.395024 1.822277
EN= 0.483521
$end
$Z=57 Sat Sep 10 15:53:13 CEST 2016
ao=5d6s6p
lev= -9.629399 -10.250765 0.391868
exp= 1.809168 0.317399 0.358573
EN= 0.015693
$end
$Z=58 Thu Feb 18 14:14:45 CET 2016
ao=4f
lev= -15.000000
exp= 2.000000
EN= 0.500000
$end
$Z=72 Sat Sep 10 15:53:13 CEST 2016
ao=5d6s6p
lev= -11.744438 -10.160739 0.361513
exp= 1.901027 0.541660 0.723636
EN= 1.234912
$end
$Z=73 Sat Sep 10 15:53:13 CEST 2016
ao=5d6s6p
lev= -13.859478 -10.070712 0.331159
exp= 1.992886 0.765921 1.088698
EN= 1.089737
$end
$Z=74 Sat Sep 10 15:53:13 CEST 2016
ao=5d6s6p
lev= -15.974517 -9.980686 0.300804
exp= 2.084745 0.990182 1.453760
EN= 1.526869
$end
$Z=75 Sat Sep 10 15:53:13 CEST 2016
ao=5d6s6p
lev= -18.089557 -9.890659 0.270449
exp= 2.176604 1.214444 1.818823
EN= 1.365010
$end
$Z=76 Sat Sep 10 15:53:13 CEST 2016
ao=5d6s6p
lev= -20.204597 -9.800633 0.240094
exp= 2.268464 1.438705 2.183886
EN= 2.271872
$end
$Z=77 Sat Sep 10 15:53:13 CEST 2016
ao=5d6s6p
lev= -22.319636 -9.710607 0.209740
exp= 2.360323 1.662966 2.548948
EN= 2.312089
$end
$Z=78 Sat Sep 10 15:53:13 CEST 2016
ao=5d6s6p
lev= -24.434675 -9.620580 0.179385
exp= 2.452182 1.887227 2.914010
EN= 2.343199
$end
$Z=79 Sat Sep 10 15:53:13 CEST 2016
ao=5d6s6p
lev= -26.549715 -9.530554 0.149030
exp= 2.544041 2.111488 3.279073
EN= 2.745512
$end
$Z=80 Sun Sep 4 17:27:14 CEST 2016
ao=6s6p
lev= -22.481684 -4.404783
exp= 2.472997 0.594810
EN= 1.993152
$end
$Z=81 Fri Sep 2 15:45:04 CEST 2016
ao=6s6p5d
lev= -17.851551 -7.671243 3.309653
exp= 2.673133 2.378773 -99.000000
EN= 2.394022
$end
$Z=82 Fri Sep 2 17:24:47 CEST 2016
ao=6s6p5d
lev= -20.237407 -8.995878 0.219954
exp= 2.541206 1.867835 -99.000000
EN= 0.118079
$end
$Z=83 Fri Sep 2 19:35:29 CEST 2016
ao=6s6p5d
lev= -23.081861 -12.616958 2.223805
exp= 2.857106 1.688527 -99.000000
EN= 0.709619
$end
$Z=84 Sun Sep 4 17:52:42 CEST 2016
ao=6s6p5d
lev= -16.883971 -14.132950 -5.979790
exp= 2.897842 2.121365 -99.000000
EN= 0.438103
$end
$Z=85 Wed Sep 21 09:05:26 CEST 2016
ao=6s6p5d
lev= -17.000000 -14.447474 -5.981650
exp= 2.700000 2.645541 -99.000000
EN= 1.062702
$end