ECP from ncsu

data/pseudo/ncsu

@@ -1,56 +1,46 @@
 H GEN 0 1
 3
--10.851924053 2 21.7769665504
-1.0 1 21.2435950826
-21.2435950826 3 21.2435950826
+1.00000000000000    1 21.24359508259891 
+21.24359508259891   3 21.24359508259891 
+-10.85192405303825  2 21.77696655044365 
 1
-0.0 2 1.0
+0.00000000000000    2 1.000000000000000 
+
+B GEN 2 1
+3
+ 3.00000   1 31.49298
+ 94.47895  3 22.56509
+-9.74800   2 8.64669 
+1
+ 20.74800  2 4.06246 
 
 C GEN 2 1 
 3
-4.0 1 14.43502
+ 4.00000  1 14.43502
 57.74008  3 8.39889 
 -25.81955 2 7.38188 
 1
 52.13345  2 7.76079 
 
-Cl GEN 10 2
+N GEN 2 1
+6
+  3.25000    1  12.91881  
+  1.75000    1  9.22825   
+  41.98612   3  12.96581  
+  16.14945   3  8.05477   
+ -26.09522   2  12.54876  
+ -10.32626   2  7.53360   
+2
+  34.77692   2  9.41609   
+  15.20330   2  8.16694
+
+O GEN 2 1
 3
-7.0 1 22.71655173
-159.01586213 3 78.57185685
--15.6531065 2 7.47352436
-2
-6.50888648 2 17.23708573
-46.763467 2 4.31148447
-2
-2.9946477 2 11.38275704
-28.0170341 2 3.83218762
-
-Co GEN 10 2
-4
-17.0 1 24.7400138129
-420.580234819 3 23.5426031368
--194.630579018 2 24.0406241364
--2.94301943013 2 10.237411369
-2
-270.86974114 2 23.0205711168
-54.1910212498 2 10.9219568474
-2
-200.63032558 2 25.3244045243
-38.9480947892 2 10.6533915029
-
-Cr GEN 10 2
-4
-14.0 1 18.2809107439
-255.932750414 3 17.0980065531
--132.018263171 2 16.7226727605
--0.773887613451 2 5.02865105891
-2
-219.481462096 2 16.9007876081
-28.079331766 2 7.33662150761
-2
-139.983968717 2 17.3197451654
-19.5483578632 2 6.92409757503
+  6.000000 1  12.30997
+  73.85984 3  14.76962
+ -47.87600 2  13.71419
+1
+  85.86406 2  13.65512
 
 F GEN 2 1
 3
@@ -60,124 +50,214 @@ F GEN 2 1
 1
 51.3934743997 2 11.3903478843
 
-Fe GEN 10 2
-4
-16.0 1 23.2209171361
-371.534674178 3 23.5471467972
--181.226034452 2 23.4725634461
--2.3730523614 2 9.85238815041
-2
-277.500325475 2 22.2106269743
-46.2049558527 2 9.51515800919
-2
-194.998750566 2 24.5700087185
-31.6794513291 2 8.86648776669
-
-Mn GEN 10 2
-4
-15.0 1 21.9061889166
-328.592833748 3 21.3460106503
--162.049880237 2 21.2709151562
--1.85679609726 2 7.90771171833
-2
-244.669998154 2 18.9263045646
-33.5399867643 2 8.31114792811
-2
-162.350195446 2 20.162449313
-24.1593874179 2 7.79269955633
-
-Ni GEN 10 2
-4
-18.0 1 37.839331506
-681.107967108 3 23.875701156
--173.162219465 2 19.8803935987
-0.34274858261 2 3.56565870195
-2
-91.6513902571 2 13.545098213
-331.659352198 2 27.7907700999
-2
-7.5147228016 2 6.46792786898
-265.586894944 2 23.6921476759
-
-O GEN 2 1
+Na GEN 10 2
 3
-6.0 1 12.30997
-73.85984 3 14.76962
--47.876 2 13.71419
-1
-85.86406 2 13.65512
+  1.000000  1 4.311678 
+  4.311678  3 1.925689 
+ -2.083137  2 1.549498 
+2
+  6.234064  2 5.377666 
+  9.075931  2 1.408414 
+2
+  3.232724  2 1.379949 
+  2.494079  2 0.862453 
+
+Mg GEN 10 2
+3
+  2.000000 1 6.048538 
+ 12.097075 3 2.796989 
+-17.108313 2 2.547408 
+2
+  6.428631 2 5.936017 
+ 14.195491 2 1.592891 
+2
+  3.315069 2 1.583969 
+  4.403025 2 1.077297 
+
+Al GEN 2 1
+3
+  11.000000 1 11.062056                   
+ 121.682619 3 12.369778                   
+ -82.624567 2 11.965444                   
+2
+  25.157259 2 81.815564                   
+ 113.067525 2 24.522883    
+
+Si GEN 10 2
+3
+   4.000000 1 5.168316
+  20.673264 3 8.861690
+ -14.818174 2 3.933474
+2
+  14.832760 2 9.447023
+  26.349664 2 2.553812
+2
+   7.621400 2 3.660001
+  10.331583 2 1.903653
+
+P GEN 2 1
+3
+   13.000000 1 15.073300
+  195.952906 3 18.113176
+ -117.611086 2 17.371539
+2
+  25.197230 2 101.982019
+ 189.426261 2  37.485881
 
 S GEN 2 1
 3
-   14.00000000  1 17.46806994
-  244.55297916  3 16.40396851
- -128.37752591  2 16.71429998
+   14.000000 1 17.977612
+  251.686565 3 20.435964
+ -135.538891 2 19.796579
 2
-   30.00006536  2 54.87912854
-  125.50010056  2 31.32968867
+  25.243283 2 111.936344 
+ 227.060768 2  43.941844
+
+Cl GEN 2 1
+3
+   15.000000 1 22.196266
+  332.943994 3 26.145117
+ -161.999982 2 25.015118
+2
+  26.837357 2 124.640433 
+ 277.296696 2  52.205433
+
+Ar GEN 2 1
+3
+   16.000000 1  23.431337
+  374.901386 3  26.735872
+ -178.039517 2  26.003325
+2
+   25.069215 2 135.620522 
+  332.151842 2  60.471053
 
 Sc GEN 10 2
 4
-11.0 1 16.0484863686
-176.533350054 3 14.07764439
--83.673420518 2 11.993486653
-0.331064789149 2 3.75115298216
+   11.00000000 1 16.02394388
+  176.26338271 3 14.08647403
+  -83.68149599 2 11.93985121
+    0.43282764 2  3.69440111
 2
-153.959870288 2 11.4712713921
-14.9643185607 2 5.00756742752
+  153.96530175 2 11.49466541
+   14.93675657 2  5.01031394
 2
-97.2094454291 2 11.4449481137
-10.8162163087 2 4.78509457131
+   97.21725690 2 11.45126730
+   10.81704018 2  4.76798446
 
 Ti GEN 10 2
 4
-12.0 1 18.4136620219
-220.963944263 3 15.9229241432
--94.2902582468 2 13.6500062314
-0.0979114248227 2 5.0955521057
+  12.00000000 1 18.41366202
+ 220.96394426 3 15.92292414
+ -94.29025824 2 13.65000623
+   0.09791142 2  5.09555210
 2
-173.946572359 2 12.7058061392
-18.8376833381 2 6.11178551988
+ 173.94657235 2 12.70580613
+  18.83768333 2  6.11178551
 2
-111.45672882 2 12.6409192965
-11.1770268269 2 5.35437415684
+ 111.45672882 2 12.64091929
+  11.17702682 2  5.35437415
 
 V GEN 10 2
 4
-13.0 1 20.3216891426
-264.181958854 3 19.5969804012
--115.292932083 2 17.3314734817
--0.662887260057 2 5.12320657929
+   13.00000000 1 20.32168914
+  264.18195885 3 19.59698040
+ -115.29293208 2 17.33147348
+   -0.66288726 2  5.12320657
 2
-195.567138911 2 15.1250215054
-22.8864283476 2 6.2989891447
+  195.56713891 2 15.12502150
+   22.88642834 2  6.29898914
 2
-126.421195008 2 15.9385511327
-16.0359712766 2 5.74006266866
+  126.42119500 2 15.93855113
+   16.03597127 2  5.74006266
 
-Zn GEN 10 2
+Cr GEN 10 2
 4
-20.0 1 35.8079761618
-716.159523235 3 34.536460837
--204.683933235 2 28.6283017827
-0.760266144617 2 7.9623968256
+   14.00000000 1 18.28091074
+  255.93275041 3 17.09800655
+ -132.01826317 2 16.72267276
+   -0.77388761 2  5.02865105
 2
-95.8764043739 2 14.6349869153
-431.708043027 2 35.0214135667
+  219.48146209 2 16.90078760
+   28.07933176 2  7.33662150
 2
-74.0127004894 2 14.5742930415
-313.577705639 2 42.2297923499
+  139.98396871 2 17.31974516
+   19.54835786 2  6.92409757
+
+Mn GEN 10 2
+4
+   15.00000000 1 21.91937433
+  328.79061500 3 21.35527127
+ -162.05172805 2 21.27162653
+   -1.82694272 2  7.93913962
+2
+  244.66870492 2 18.92044965
+   33.54162717 2  8.32764757
+2
+  162.35033685 2 20.17347020
+   24.17956695 2  7.80047874
+
+Fe GEN 10 2
+4
+   16.00000000 1 23.22091713
+  371.53467417 3 23.54714679
+ -181.22603445 2 23.47256344
+   -2.37305236 2  9.85238815
+2
+  277.50032547 2 22.21062697
+   46.20495585 2  9.51515800
+2
+  194.99875056 2 24.57000871
+   31.67945132 2  8.86648776
+
+Co GEN 10 2
+4
+   17.00000000 1 25.00124115
+  425.02109971 3 22.83490096
+ -195.48211282 2 23.47468155
+   -2.81572866 2 10.33794825
+2              
+  271.77708486 2 23.41427030
+   54.26461121 2 10.76931694
+2
+  201.53430745 2 25.47446316
+   38.99231927 2 10.68404901
+
+Ni GEN 10 2
+4
+  18.000                 1 2.82630001015327e+01
+  508.7340018275886      3 2.69360254587070e+01
+ -2.20099999296390e+02   2 2.70860075292970e+01
+ -2.13493270999809e+00   2 1.22130001295874e+01
+2
+  3.21240002430625e+02   2 2.64320193944270e+01
+  6.03470084610628e+01   2 1.17489696842121e+01
+2
+  2.36539998999428e+02   2 2.94929998193907e+01
+  4.43969887908906e+01   2 1.15569831458722e+01
 
 Cu GEN 10 2
 4
-19.0 1 31.5381126304
-599.224139977 3 31.0692553147
--244.689154841 2 30.5903586806
--1.2934952584 2 14.0514106386
+  19.00000000 1 31.53811263 
+ 599.22413997 3 31.06925531 
+-244.68915484 2 30.59035868 
+  -1.29349525 2 14.05141063 
 2
-66.2756081341 2 12.7723591969
-370.71371825 2 29.355622426
+ 370.71371824 2 29.35562242 
+  66.27560813 2 12.77235919 
 2
-49.7626505709 2 12.5247148487
-271.662810283 2 33.5169454376
+ 271.66281028 2 33.51694543 
+  49.76265057 2 12.52471484 
+
+Zn GEN 10 2
+4
+   20.00000000 1 35.80797616
+  716.15952323 3 34.53646083
+ -204.68393323 2 28.62830178
+    0.76026614 2  7.96239682
+2
+  431.70804302 2 35.02141356
+   95.87640437 2 14.63498691
+2
+  313.57770563 2 42.22979234
+   74.01270048 2 14.57429304