!---------------------------------------------------------------------- ! Basis Set Exchange ! Version 2.1.0+44.g1191679.dirty ! https://www.basissetexchange.org !---------------------------------------------------------------------- ! Basis set: aug-cc-pwCV5Z ! Description: 5Z4P Quintuple Zeta + Polarization + Tight Core + ! Diffuse ! Role: orbital ! Version: 0 (Data from the original Basis Set Exchange) !---------------------------------------------------------------------- $DATA BORON S 14 1 68260.0000000 0.0000240 2 10230.0000000 0.0001850 3 2328.0000000 0.0009700 4 660.4000000 0.0040560 5 216.2000000 0.0143990 6 78.6000000 0.0439010 7 30.9800000 0.1130570 8 12.9600000 0.2338250 9 5.6590000 0.3539600 10 2.5560000 0.3015470 11 1.1750000 0.0875210 12 0.4249000 0.0028190 13 0.1712000 0.0000430 14 0.0691300 0.0000780 S 14 1 68260.0000000 -0.0000050 2 10230.0000000 -0.0000370 3 2328.0000000 -0.0001960 4 660.4000000 -0.0008240 5 216.2000000 -0.0029230 6 78.6000000 -0.0091380 7 30.9800000 -0.0241050 8 12.9600000 -0.0547550 9 5.6590000 -0.0969430 10 2.5560000 -0.1374850 11 1.1750000 -0.0445650 12 0.4249000 0.3243450 13 0.1712000 0.5704140 14 0.0691300 0.2434440 S 1 1 63.419 1.000000 S 1 1 28.595 1.000000 S 1 1 12.894 1.000000 S 1 1 5.8140 1.000000 S 1 1 1.1750000 1.0000000 S 1 1 0.4249000 1.0000000 S 1 1 0.1712000 1.0000000 S 1 1 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1.0000000 H 1 1 3.7760000 1.0000000 H 1 1 1.6280000 1.0000000 ALUMINUM S 20 1 3269000.0000000 0.213962E-05 2 489400.0000000 0.166264E-04 3 111400.0000000 0.875168E-04 4 31560.0000000 0.368990E-03 5 10320.0000000 0.133903E-02 6 3731.0000000 0.435636E-02 7 1456.0000000 0.128955E-01 8 604.1000000 0.348201E-01 9 263.5000000 0.843530E-01 10 119.8000000 0.175907E+00 11 56.3200000 0.292091E+00 12 27.1900000 0.328220E+00 13 13.2600000 0.186927E+00 14 6.0520000 0.310430E-01 15 2.9810000 -0.508922E-03 16 1.4760000 0.148836E-02 17 0.7334000 -0.278241E-03 18 0.2447000 0.118752E-03 19 0.1088000 -0.661500E-04 20 0.0467200 0.175954E-04 S 20 1 3269000.0000000 -0.556026E-06 2 489400.0000000 -0.432303E-05 3 111400.0000000 -0.227413E-04 4 31560.0000000 -0.960116E-04 5 10320.0000000 -0.348376E-03 6 3731.0000000 -0.113836E-02 7 1456.0000000 -0.338744E-02 8 604.1000000 -0.931505E-02 9 263.5000000 -0.233023E-01 10 119.8000000 -0.523486E-01 11 56.3200000 -0.999499E-01 12 27.1900000 -0.150560E+00 13 13.2600000 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3.023751E-09 2 2.149920E+07 2.009343E-08 3 4.807030E+06 1.156659E-07 4 1.284400E+06 5.364214E-07 5 3.965950E+05 2.066097E-06 6 1.375750E+05 7.126727E-06 7 5.236680E+04 2.151877E-05 8 2.145490E+04 6.213603E-05 9 9.316060E+03 1.612839E-04 10 4.235400E+03 4.183292E-04 11 1.997440E+03 9.766017E-04 12 9.704300E+02 2.324551E-03 13 4.832710E+02 4.827024E-03 14 2.458060E+02 1.009998E-02 15 1.273600E+02 1.673441E-02 16 6.707880E+01 2.581961E-02 17 3.583710E+01 1.659005E-02 18 1.937130E+01 -5.993844E-03 19 1.055710E+01 -9.265210E-02 20 5.772490E+00 -1.475540E-01 21 3.145400E+00 -1.531648E-01 22 1.692490E+00 2.278575E-01 23 8.886490E-01 3.441065E-01 24 4.710930E-01 7.482063E-01 25 2.492860E-01 -7.586006E-01 26 9.998800E-02 -1.492845E+00 27 4.636900E-02 7.089234E-01 28 2.160600E-02 7.726792E-01 S 28 1 1.194950E+08 -4.699340E-09 2 2.149920E+07 -3.121033E-08 3 4.807030E+06 -1.797873E-07 4 1.284400E+06 -8.330969E-07 5 3.965950E+05 -3.212062E-06 6 1.375750E+05 -1.106577E-05 7 5.236680E+04 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26965.6000000 -0.0002128281 9 11735.3000000 -0.0005585257 10 5343.4300000 -0.00142342 11 2522.5000000 -0.003375476 12 1226.4300000 -0.007838124 13 611.2690000 -0.01654157 14 311.3080000 -0.03319364 15 161.6240000 -0.0553315 16 85.3767000 -0.07431718 17 45.7911000 -0.03576261 18 24.8677000 0.09555264 19 13.6202000 0.4920463 20 7.4810600 1.2092390 21 4.0881700 -2.5331060 22 2.1990500 -2.3277190 23 1.1481500 8.1954170 24 0.5772650 -7.2448810 25 0.1976350 3.1292460 26 0.1089860 1.1613620 27 0.0532160 -3.8758240 28 0.0255710 2.0596130 S 1 1 6.5165 1.0 S 1 1 2.2905 1.0 S 1 1 0.0255710 1.0000000 S 1 1 0.0122900 1.0000000 P 20 1 86947.3000000 0.0000020 2 21254.0000000 0.0000220 3 6741.1400000 0.0001370 4 2557.1600000 0.0006330 5 1093.5100000 0.0024280 6 506.1610000 0.0080880 7 247.1390000 0.0238010 8 125.4150000 0.0614900 9 65.6512000 0.1338960 10 35.3079000 0.2315900 11 19.4260000 0.3051640 12 10.8438000 0.2709610 13 6.0435900 0.1290850 14 3.3024500 0.0234320 15 1.7638900 -0.0009120 16 0.9213860 -0.0018800 17 0.4603730 -0.0007740 18 0.1836130 -0.0000500 19 0.0758570 -0.0000020 20 0.0311470 -0.0000010 P 20 1 86947.3000000 -0.0000010 2 21254.0000000 -0.0000080 3 6741.1400000 -0.0000480 4 2557.1600000 -0.0002230 5 1093.5100000 -0.0008580 6 506.1610000 -0.0028740 7 247.1390000 -0.0085490 8 125.4150000 -0.0225280 9 65.6512000 -0.0506120 10 35.3079000 -0.0908530 11 19.4260000 -0.1261670 12 10.8438000 -0.1087830 13 6.0435900 0.0380140 14 3.3024500 0.2686010 15 1.7638900 0.4011180 16 0.9213860 0.3201590 17 0.4603730 0.1178280 18 0.1836130 0.0103210 19 0.0758570 -0.0002070 20 0.0311470 0.0002100 P 20 1 86947.3000000 0.0000010 2 21254.0000000 0.0000050 3 6741.1400000 0.0000350 4 2557.1600000 0.0001480 5 1093.5100000 0.0006300 6 506.1610000 0.0019130 7 247.1390000 0.0062820 8 125.4150000 0.0150250 9 65.6512000 0.0376700 10 35.3079000 0.0595210 11 19.4260000 0.1023020 12 10.8438000 0.0667160 13 6.0435900 -0.0046980 14 3.3024500 -0.3942540 15 1.7638900 -0.4102480 16 0.9213860 -0.0101410 17 0.4603730 1.1891730 18 0.1836130 -0.0476880 19 0.0758570 -0.7406230 20 0.0311470 -0.0134270 P 20 1 86947.3000000 0.0000010 2 21254.0000000 0.0000080 3 6741.1400000 0.0000390 4 2557.1600000 0.0002240 5 1093.5100000 0.0006930 6 506.1610000 0.0028800 7 247.1390000 0.0069440 8 125.4150000 0.0227470 9 65.6512000 0.0406250 10 35.3079000 0.0966580 11 19.4260000 0.0922040 12 10.8438000 0.2132970 13 6.0435900 -0.2060540 14 3.3024500 -0.6970400 15 1.7638900 -0.5861790 16 0.9213860 2.0953970 17 0.4603730 -0.6206040 18 0.1836130 -1.2761030 19 0.0758570 1.0949440 20 0.0311470 0.0309990 P 20 1 86947.3000000 0.0000010 2 21254.0000000 0.0000100 3 6741.1400000 0.0000570 4 2557.1600000 0.0002980 5 1093.5100000 0.0010240 6 506.1610000 0.0038480 7 247.1390000 0.0103190 8 125.4150000 0.0307110 9 65.6512000 0.0617990 10 35.3079000 0.1300020 11 19.4260000 0.1521010 12 10.8438000 0.3802740 13 6.0435900 -0.8124970 14 3.3024500 -1.5336760 15 1.7638900 2.7453080 16 0.9213860 -0.1935220 17 0.4603730 -2.1517710 18 0.1836130 2.2005390 19 0.0758570 -1.0191770 20 0.0311470 -0.0925030 P 19 1 21254.0000000 0.0000020 2 6741.1400000 0.0000110 3 2557.1600000 0.0000490 4 1093.5100000 0.0001900 5 506.1610000 0.0006290 6 247.1390000 0.0018960 7 125.4150000 0.0049400 8 65.6512000 0.0112840 9 35.3079000 0.0199750 10 19.4260000 0.0286520 11 10.8438000 0.0234470 12 6.0435900 -0.0101570 13 3.3024500 -0.0737810 14 1.7638900 -0.1060330 15 0.9213860 -0.1072140 16 0.4603730 0.0388870 17 0.1836130 0.3560020 18 0.0758570 0.5256190 19 0.0311470 0.2288990 P 19 1 21254.0000000 0.0000030 2 6741.1400000 0.0000160 3 2557.1600000 0.0000720 4 1093.5100000 0.0002850 5 506.1610000 0.0009310 6 247.1390000 0.0028370 7 125.4150000 0.0073090 8 65.6512000 0.0168900 9 35.3079000 0.0294880 10 19.4260000 0.0433150 11 10.8438000 0.0342620 12 6.0435900 -0.0126420 13 3.3024500 -0.1153800 14 1.7638900 -0.1597990 15 0.9213860 -0.1624660 16 0.4603730 0.1157490 17 0.1836130 0.6334080 18 0.0758570 0.3848220 19 0.0311470 0.0138430 P 1 1 9.9818 1.0 P 1 1 3.1702 1.0 P 1 1 0.0311470 1.0000000 P 1 1 0.0127900 1.0000000 D 12 1 489.1150000 0.0001610 2 147.2080000 0.0015040 3 57.1278000 0.0082640 4 25.0429000 0.0303080 5 11.6672000 0.0833100 6 5.6825000 0.1734770 7 2.8132500 0.2614830 8 1.3773300 0.2996800 9 0.6565340 0.2695640 10 0.3007000 0.1786260 11 0.1301870 0.0691950 12 0.0515820 0.0074640 D 12 1 489.1150000 -0.0001770 2 147.2080000 -0.0016620 3 57.1278000 -0.0091670 4 25.0429000 -0.0338130 5 11.6672000 -0.0952530 6 5.6825000 -0.2009730 7 2.8132500 -0.2716650 8 1.3773300 -0.1618990 9 0.6565340 0.1633340 10 0.3007000 0.4360160 11 0.1301870 0.3688740 12 0.0515820 0.0772260 D 12 1 489.1150000 0.0002550 2 147.2080000 0.0024170 3 57.1278000 0.0133600 4 25.0429000 0.0501130 5 11.6672000 0.1462150 6 5.6825000 0.3074050 7 2.8132500 0.2670510 8 1.3773300 -0.2621310 9 0.6565340 -0.6319990 10 0.3007000 -0.0025160 11 0.1301870 0.6017010 12 0.0515820 0.1820430 D 12 1 489.1150000 -0.0003430 2 147.2080000 -0.0033700 3 57.1278000 -0.0182450 4 25.0429000 -0.0707720 5 11.6672000 -0.2178620 6 5.6825000 -0.4774330 7 2.8132500 0.1101250 8 1.3773300 1.0166160 9 0.6565340 -0.3807830 10 0.3007000 -0.8475000 11 0.1301870 0.5934410 12 0.0515820 0.2794530 D 12 1 489.1150000 -0.0004800 2 147.2080000 -0.0041140 3 57.1278000 -0.0251280 4 25.0429000 -0.0908760 5 11.6672000 -0.3569300 6 5.6825000 -0.4983040 7 2.8132500 1.2870220 8 1.3773300 -0.1020050 9 0.6565340 -1.4530250 10 0.3007000 1.4203760 11 0.1301870 -0.2129640 12 0.0515820 -0.5008240 D 1 1 7.0959 1.0 D 1 1 4.3150 1.0 D 1 1 0.0515820 1.0000000 D 1 1 0.0204400 1.0000000 F 1 1 11.0527 1.0 F 1 1 4.8693 1.0 F 1 1 2.1452 1.0 F 1 1 0.9451 1.0 F 1 1 0.3175000 1.0000000 F 1 1 0.1066600 1.0000000 G 1 1 7.5673 1.0 G 1 1 3.6967 1.0 G 1 1 1.8059 1.0 G 1 1 0.6657000 1.0000000 G 1 1 0.2453900 1.0000000 H 1 1 6.9319 1.0 H 1 1 3.2742 1.0 H 1 1 1.3156000 1.0000000 H 1 1 0.5286200 1.0000000 I 1 1 7.0632 1.0 I 1 1 3.1502000 1.0000000 I 1 1 1.4049900 1.0000000 COBALT S 28 1 1.61030E+08 8.662183E-08 2 2.87558E+07 5.771763E-07 3 6.42324E+06 3.338777E-06 4 1.72120E+06 1.525639E-05 5 533994.0000000 5.896429E-05 6 186194.0000000 0.0001992702 7 71201.7000000 0.0006077789 8 29276.2000000 0.001710961 9 12742.3000000 0.004517474 10 5800.5100000 0.01127782 11 2736.9600000 0.02661227 12 1329.9900000 0.05860637 13 662.6110000 0.1169482 14 337.4150000 0.1999746 15 175.2340000 0.2643784 16 92.6434000 0.2249341 17 49.7576000 0.0990624 18 27.0728000 0.05071482 19 14.8610000 0.08902685 20 8.1812100 0.07586152 21 4.4794100 0.02214222 22 2.4119100 0.001717531 23 1.2584400 -5.409407E-06 24 0.6312340 -6.718433E-05 25 0.2152970 -7.1786E-07 26 0.1185100 6.03256E-06 27 0.0572090 6.126313E-06 28 0.0271660 2.509112E-06 S 28 1 1.61030E+08 -4.556183E-08 2 2.87558E+07 -3.035847E-07 3 6.42324E+06 -1.756166E-06 4 1.72120E+06 -8.024821E-06 5 533994.0000000 -3.101768E-05 6 186194.0000000 -0.0001048428 7 71201.7000000 -0.0003199314 8 29276.2000000 -0.0009016105 9 12742.3000000 -0.00238639 10 5800.5100000 -0.0059881 11 2736.9600000 -0.01428063 12 1329.9900000 -0.03211732 13 662.6110000 -0.06678496 14 337.4150000 -0.1236623 15 175.2340000 -0.1908018 16 92.6434000 -0.2115468 17 49.7576000 -0.09922228 18 27.0728000 0.1722946 19 14.8610000 0.4619215 20 8.1812100 0.3996247 21 4.4794100 0.1162798 22 2.4119100 0.008604498 23 1.2584400 -0.001265293 24 0.6312340 -0.0007648586 25 0.2152970 -6.404352E-05 26 0.1185100 6.372632E-05 27 0.0572090 1.662965E-05 28 0.0271660 1.570013E-05 S 28 1 1.61030E+08 1.041562E-08 2 2.87558E+07 6.941461E-08 3 6.42324E+06 4.01447E-07 4 1.72120E+06 1.835009E-06 5 533994.0000000 7.090429E-06 6 186194.0000000 2.398084E-05 7 71201.7000000 7.316286E-05 8 29276.2000000 0.0002064944 9 12742.3000000 0.000547093 10 5800.5100000 0.001379359 11 2736.9600000 0.003311503 12 1329.9900000 0.007570774 13 662.6110000 0.01617381 14 337.4150000 0.03158299 15 175.2340000 0.05307111 16 92.6434000 0.06689319 17 49.7576000 0.03338852 18 27.0728000 -0.08553213 19 14.8610000 -0.2983211 20 8.1812100 -0.3720681 21 4.4794100 -0.03313281 22 2.4119100 0.4476713 23 1.2584400 0.5711223 24 0.6312340 0.2346370 25 0.2152970 0.01505834 26 0.1185100 -0.003444353 27 0.0572090 0.003212369 28 0.0271660 0.0001675018 S 28 1 1.61030E+08 -2.200797E-09 2 2.87558E+07 -1.46685E-08 3 6.42324E+06 -8.482259E-08 4 1.72120E+06 -3.877784E-07 5 533994.0000000 -1.498105E-06 6 186194.0000000 -5.067913E-06 7 71201.7000000 -1.545763E-05 8 29276.2000000 -4.36422E-05 9 12742.3000000 -0.0001155867 10 5800.5100000 -0.0002915733 11 2736.9600000 -0.0006997388 12 1329.9900000 -0.001601143 13 662.6110000 -0.003420234 14 337.4150000 -0.006691847 15 175.2340000 -0.01125825 16 92.6434000 -0.01427562 17 49.7576000 -0.007134768 18 27.0728000 0.01848341 19 14.8610000 0.06724484 20 8.1812100 0.08704356 21 4.4794100 0.004998014 22 2.4119100 -0.1238556 23 1.2584400 -0.1989520 24 0.6312340 -0.1759940 25 0.2152970 0.0794452 26 0.1185100 0.4024933 27 0.0572090 0.5034063 28 0.0271660 0.1730481 S 28 1 1.61030E+08 -4.305752E-09 2 2.87558E+07 -2.848385E-08 3 6.42324E+06 -1.662977E-07 4 1.72120E+06 -7.515459E-07 5 533994.0000000 -2.944684E-06 6 186194.0000000 -9.789564E-06 7 71201.7000000 -3.050378E-05 8 29276.2000000 -8.391909E-05 9 12742.3000000 -0.0002292077 10 5800.5100000 -0.0005578224 11 2736.9600000 -0.001395052 12 1329.9900000 -0.003045922 13 662.6110000 -0.006873444 14 337.4150000 -0.0125977 15 175.2340000 -0.02314866 16 92.6434000 -0.02548397 17 49.7576000 -0.01958046 18 27.0728000 0.04772897 19 14.8610000 0.1149297 20 8.1812100 0.2257042 21 4.4794100 -0.06554148 22 2.4119100 -0.2493425 23 1.2584400 -0.6686389 24 0.6312340 0.2041108 25 0.2152970 1.2279070 26 0.1185100 0.1857518 27 0.0572090 -0.4763281 28 0.0271660 -0.6704814 S 28 1 1.61030E+08 -7.60024E-09 2 2.87558E+07 -5.006064E-08 3 6.42324E+06 -2.938904E-07 4 1.72120E+06 -1.319357E-06 5 533994.0000000 -5.21171E-06 6 186194.0000000 -1.715261E-05 7 71201.7000000 -5.410968E-05 8 29276.2000000 -0.0001466455 9 12742.3000000 -0.000407724 10 5800.5100000 -0.0009719138 11 2736.9600000 -0.002489639 12 1329.9900000 -0.005291021 13 662.6110000 -0.01233031 14 337.4150000 -0.02177919 15 175.2340000 -0.04215306 16 92.6434000 -0.04281763 17 49.7576000 -0.04064818 18 27.0728000 0.09666274 19 14.8610000 0.1952451 20 8.1812100 0.5139452 21 4.4794100 -0.2545005 22 2.4119100 -0.9219539 23 1.2584400 -1.0086430 24 0.6312340 2.2646620 25 0.2152970 0.5803464 26 0.1185100 -2.1053590 27 0.0572090 0.08909444 28 0.0271660 0.9625762 S 28 1 1.61030E+08 9.197016E-09 2 2.87558E+07 6.187033E-08 3 6.42324E+06 3.535327E-07 4 1.72120E+06 1.639554E-06 5 533994.0000000 6.223594E-06 6 186194.0000000 2.151491E-05 7 71201.7000000 6.389719E-05 8 29276.2000000 0.000186321 9 12742.3000000 0.0004749694 10 5800.5100000 0.001252974 11 2736.9600000 0.002859209 12 1329.9900000 0.006940624 13 662.6110000 0.01389573 14 337.4150000 0.02959972 15 175.2340000 0.04516314 16 92.6434000 0.06841808 17 49.7576000 0.01839713 18 27.0728000 -0.05186229 19 14.8610000 -0.3974522 20 8.1812100 -0.6606775 21 4.4794100 0.5215581 22 2.4119100 2.8381460 23 1.2584400 -2.9706580 24 0.6312340 -0.8507557 25 0.2152970 4.2455590 26 0.1185100 -2.9372930 27 0.0572090 -1.1409540 28 0.0271660 1.4381650 S 28 1 1.61030E+08 -1.070534E-08 2 2.87558E+07 -7.038714E-08 3 6.42324E+06 -4.141923E-07 4 1.72120E+06 -1.854049E-06 5 533994.0000000 -7.350041E-06 6 186194.0000000 -2.408411E-05 7 71201.7000000 -7.638731E-05 8 29276.2000000 -0.0002056945 9 12742.3000000 -0.0005763721 10 5800.5100000 -0.001362515 11 2736.9600000 -0.003527424 12 1329.9900000 -0.007424293 13 662.6110000 -0.01758255 14 337.4150000 -0.03075095 15 175.2340000 -0.06133217 16 92.6434000 -0.06129559 17 49.7576000 -0.06543693 18 27.0728000 0.1523938 19 14.8610000 0.3484988 20 8.1812100 1.6044000 21 4.4794100 -3.2744650 22 2.4119100 -1.4492520 23 1.2584400 7.5471700 24 0.6312340 -6.9914700 25 0.2152970 3.1552020 26 0.1185100 0.9784141 27 0.0572090 -3.6433640 28 0.0271660 1.9481030 S 1 1 7.3519 1.0 S 1 1 2.6228 1.0 S 1 1 0.0271660 1.0000000 S 1 1 0.0129000 1.0000000 P 20 1 97512.6000000 -0.0000010 2 23815.1000000 -0.0000070 3 7540.4300000 -0.0000460 4 2854.0800000 -0.0002150 5 1217.6900000 -0.0008320 6 562.5150000 -0.0028010 7 274.2740000 -0.0083730 8 139.1140000 -0.0221600 9 72.8598000 -0.0500430 10 39.2448000 -0.0905020 11 21.6430000 -0.1266680 12 12.1149000 -0.1113190 13 6.7691200 0.0327050 14 3.7052800 0.2641890 15 1.9790100 0.4016030 16 1.0312700 0.3244220 17 0.5136090 0.1213180 18 0.2042640 0.0108150 19 0.0838780 -0.0002510 20 0.0341420 0.0002270 P 20 1 97512.6000000 0.0000010 2 23815.1000000 0.0000050 3 7540.4300000 0.0000350 4 2854.0800000 0.0001480 5 1217.6900000 0.0006340 6 562.5150000 0.0019350 7 274.2740000 0.0063830 8 139.1140000 0.0153400 9 72.8598000 0.0386540 10 39.2448000 0.0615060 11 21.6430000 0.1063540 12 12.1149000 0.0726590 13 6.7691200 0.0002670 14 3.7052800 -0.4227860 15 1.9790100 -0.4236170 16 1.0312700 0.0611960 17 0.5136090 1.1410350 18 0.2042640 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2 25289.1000000 0.0000050 3 7974.0600000 0.0000380 4 3013.0100000 0.0001590 5 1286.4100000 0.0006800 6 595.8550000 0.0020540 7 291.6560000 0.0067570 8 148.5440000 0.0160650 9 78.0737000 0.0405400 10 42.1478000 0.0640660 11 23.2599000 0.1113860 12 13.0121000 0.0739190 13 7.2639900 -0.0105620 14 3.9735700 -0.4813110 15 2.1215600 -0.3964750 16 1.1051500 0.2149210 17 0.5499500 1.0646580 18 0.2107400 -0.2559500 19 0.0847310 -0.6598570 20 0.0339020 -0.0004920 P 20 1 104158.0000000 0.0000010 2 25289.1000000 0.0000080 3 7974.0600000 0.0000420 4 3013.0100000 0.0002340 5 1286.4100000 0.0007520 6 595.8550000 0.0030100 7 291.6560000 0.0074940 8 148.5440000 0.0237130 9 78.0737000 0.0440050 10 42.1478000 0.1004120 11 23.2599000 0.1054620 12 13.0121000 0.2291670 13 7.2639900 -0.2527370 14 3.9735700 -0.8566420 15 2.1215600 -0.2477960 16 1.1051500 2.1207050 17 0.5499500 -1.0861120 18 0.2107400 -0.8818430 19 0.0847310 1.0128000 20 0.0339020 -0.0038540 P 20 1 104158.0000000 0.0000010 2 25289.1000000 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4 29.2054100 0.0334810 5 13.6784800 0.0909020 6 6.6978800 0.1833980 7 3.3258500 0.2663610 8 1.6314800 0.2945410 9 0.7790140 0.2588860 10 0.3575460 0.1730030 11 0.1551630 0.0702410 12 0.0614020 0.0083310 D 12 1 568.8665000 -0.0001870 2 171.2501000 -0.0017630 3 66.4919500 -0.0097180 4 29.2054100 -0.0357770 5 13.6784800 -0.0994580 6 6.6978800 -0.2028120 7 3.3258500 -0.2604240 8 1.6314800 -0.1462650 9 0.7790140 0.1412140 10 0.3575460 0.4004590 11 0.1551630 0.4007580 12 0.0614020 0.1030330 D 12 1 568.8665000 -0.0002700 2 171.2501000 -0.0025840 3 66.4919500 -0.0142000 4 29.2054100 -0.0531960 5 13.6784800 -0.1524600 6 6.6978800 -0.3182580 7 3.3258500 -0.2569500 8 1.6314800 0.2828580 9 0.7790140 0.6045360 10 0.3575460 0.0384770 11 0.1551630 -0.5667860 12 0.0614020 -0.2085100 D 12 1 568.8665000 -0.0003750 2 171.2501000 -0.0038030 3 66.4919500 -0.0201480 4 29.2054100 -0.0793150 5 13.6784800 -0.2408380 6 6.6978800 -0.5200670 7 3.3258500 0.2694850 8 1.6314800 0.9484220 9 0.7790140 -0.4613840 10 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0.01340137 26 0.1278210 -0.003370102 27 0.0618150 0.00306508 28 0.0293030 9.197157E-05 S 28 1 1.93188E+08 -2.054681E-09 2 3.39452E+07 -1.400309E-08 3 7.51046E+06 -8.164118E-08 4 2.00199E+06 -3.75028E-07 5 619378.0000000 -1.452141E-06 6 215606.0000000 -4.920629E-06 7 82327.1000000 -1.504137E-05 8 33788.4000000 -4.259474E-05 9 14670.0000000 -0.0001132857 10 6657.4400000 -0.0002871116 11 3130.2600000 -0.0006925917 12 1515.6100000 -0.001591691 13 752.5880000 -0.003411485 14 382.2490000 -0.006677064 15 198.2370000 -0.01118545 16 104.8100000 -0.01394792 17 56.3885000 -0.006364561 18 30.7830000 0.01991809 19 16.9770000 0.06774441 20 9.3972500 0.08134341 21 5.1723800 -0.0008995035 22 2.7953500 -0.1219713 23 1.4589000 -0.1883443 24 0.7287110 -0.1623329 25 0.2376420 0.09426046 26 0.1278210 0.3962220 27 0.0618150 0.4850819 28 0.0293030 0.1779880 S 28 1 1.93188E+08 3.816605E-09 2 3.39452E+07 2.582606E-08 3 7.51046E+06 1.519524E-07 4 2.00199E+06 6.903629E-07 5 619378.0000000 2.709545E-06 6 215606.0000000 9.02917E-06 7 82327.1000000 2.817161E-05 8 33788.4000000 7.782505E-05 9 14670.0000000 0.0002131374 10 6657.4400000 0.0005221431 11 3130.2600000 0.001309502 12 1515.6100000 0.002879448 13 752.5880000 0.006499505 14 382.2490000 0.01195541 15 198.2370000 0.0218018 16 104.8100000 0.02363852 17 56.3885000 0.01706798 18 30.7830000 -0.04783859 19 16.9770000 -0.1097524 20 9.3972500 -0.2027580 21 5.1723800 0.07260363 22 2.7953500 0.2307255 23 1.4589000 0.5765951 24 0.7287110 -0.1570176 25 0.2376420 -1.0919780 26 0.1278210 -0.2691323 27 0.0618150 0.3516467 28 0.0293030 0.7882868 S 28 1 1.93188E+08 -7.75724E-09 2 3.39452E+07 -5.227556E-08 3 7.51046E+06 -3.091952E-07 4 2.00199E+06 -1.39586E-06 5 619378.0000000 -5.521331E-06 6 215606.0000000 -1.822235E-05 7 82327.1000000 -5.752983E-05 8 33788.4000000 -0.0001566716 9 14670.0000000 -0.0004363848 10 6657.4400000 -0.001048344 11 3130.2600000 -0.002689174 12 1515.6100000 -0.005765512 13 752.5880000 -0.01341487 14 382.2490000 -0.02383053 15 198.2370000 -0.04568414 16 104.8100000 -0.04575431 17 56.3885000 -0.04125506 18 30.7830000 0.1103493 19 16.9770000 0.2148842 20 9.3972500 0.5522145 21 5.1723800 -0.3395265 22 2.7953500 -0.9771007 23 1.4589000 -0.8808593 24 0.7287110 2.1966870 25 0.2376420 0.4386372 26 0.1278210 -1.8178740 27 0.0618150 0.003019659 28 0.0293030 0.9096255 S 28 1 1.93188E+08 9.028583E-09 2 3.39452E+07 6.205817E-08 3 7.51046E+06 3.578757E-07 4 2.00199E+06 1.665776E-06 5 619378.0000000 6.346135E-06 6 215606.0000000 2.1939E-05 7 82327.1000000 6.543424E-05 8 33788.4000000 0.0001908891 9 14670.0000000 0.0004902082 10 6657.4400000 0.001294337 11 3130.2600000 0.002982099 12 1515.6100000 0.007234214 13 752.5880000 0.01461464 14 382.2490000 0.03095278 15 198.2370000 0.04734078 16 104.8100000 0.07000877 17 56.3885000 0.01629399 18 30.7830000 -0.0583935 19 16.9770000 -0.4104935 20 9.3972500 -0.7896262 21 5.1723800 0.9308371 22 2.7953500 2.5330430 23 1.4589000 -3.1586610 24 0.7287110 -0.4007620 25 0.2376420 3.8540990 26 0.1278210 -2.8874570 27 0.0618150 -0.9069599 28 0.0293030 1.3162770 S 28 1 1.93188E+08 1.07597E-08 2 3.39452E+07 7.162208E-08 3 7.51046E+06 4.30389E-07 4 2.00199E+06 1.905813E-06 5 619378.0000000 7.718964E-06 6 215606.0000000 2.473676E-05 7 82327.1000000 8.09436E-05 8 33788.4000000 0.0002110522 9 14670.0000000 0.0006186246 10 6657.4400000 0.00140125 11 3130.2600000 0.003844742 12 1515.6100000 0.00764981 13 752.5880000 0.01947297 14 382.2490000 0.03126618 15 198.2370000 0.06932423 16 104.8100000 0.05504615 17 56.3885000 0.08460341 18 30.7830000 -0.1993583 19 16.9770000 -0.3185230 20 9.3972500 -2.0181030 21 5.1723800 4.6893680 22 2.7953500 -0.5933257 23 1.4589000 -5.9757640 24 0.7287110 6.3988290 25 0.2376420 -3.6822160 26 0.1278210 0.2025323 27 0.0618150 2.7822760 28 0.0293030 -1.6724720 S 1 1 9.3455 1.0 S 1 1 3.3051 1.0 S 1 1 0.0293030 1.0000000 S 1 1 0.0138900 1.0000000 P 20 1 110294.0000000 0.0000020 2 26939.1000000 0.0000220 3 8550.7100000 0.0001360 4 3246.1900000 0.0006300 5 1388.4600000 0.0024180 6 642.4740000 0.0080870 7 313.5700000 0.0239050 8 159.1610000 0.0619710 9 83.4414000 0.1350660 10 45.0196000 0.2334730 11 24.8894000 0.3054990 12 13.9731000 0.2676760 13 7.8257100 0.1264990 14 4.2863200 0.0230210 15 2.2903400 -0.0006410 16 1.1934200 -0.0016270 17 0.5937650 -0.0006570 18 0.2239870 -0.0000330 19 0.0890260 -0.0000010 20 0.0352130 -0.0000010 P 20 1 110294.0000000 -0.0000010 2 26939.1000000 -0.0000080 3 8550.7100000 -0.0000490 4 3246.1900000 -0.0002280 5 1388.4600000 -0.0008780 6 642.4740000 -0.0029530 7 313.5700000 -0.0088260 8 159.1610000 -0.0233640 9 83.4414000 -0.0525890 10 45.0196000 -0.0946250 11 24.8894000 -0.1304500 12 13.9731000 -0.1081600 13 7.8257100 0.0466870 14 4.2863200 0.2780770 15 2.2903400 0.4021830 16 1.1934200 0.3112960 17 0.5937650 0.1125510 18 0.2239870 0.0093970 19 0.0890260 -0.0005000 20 0.0352130 0.0002580 P 20 1 110294.0000000 0.0000010 2 26939.1000000 0.0000060 3 8550.7100000 0.0000390 4 3246.1900000 0.0001650 5 1388.4600000 0.0007040 6 642.4740000 0.0021380 7 313.5700000 0.0070800 8 159.1610000 0.0169610 9 83.4414000 0.0427860 10 45.0196000 0.0672780 11 24.8894000 0.1165020 12 13.9731000 0.0755100 13 7.8257100 -0.0166890 14 4.2863200 -0.5141990 15 2.2903400 -0.3794090 16 1.1934200 0.2313430 17 0.5937650 1.0614750 18 0.2239870 -0.2667340 19 0.0890260 -0.6195930 20 0.0352130 0.0044910 P 20 1 110294.0000000 0.0000010 2 26939.1000000 0.0000080 3 8550.7100000 0.0000410 4 3246.1900000 0.0002330 5 1388.4600000 0.0007420 6 642.4740000 0.0030220 7 313.5700000 0.0075130 8 159.1610000 0.0241350 9 83.4414000 0.0443790 10 45.0196000 0.1022350 11 24.8894000 0.1040660 12 13.9731000 0.2338940 13 7.8257100 -0.2861980 14 4.2863200 -0.8434390 15 2.2903400 -0.1843620 16 1.1934200 2.0703390 17 0.5937650 -1.1076600 18 0.2239870 -0.8528460 19 0.0890260 1.0166690 20 0.0352130 -0.0152460 P 20 1 110294.0000000 0.0000010 2 26939.1000000 0.0000110 3 8550.7100000 0.0000600 4 3246.1900000 0.0003200 5 1388.4600000 0.0010770 6 642.4740000 0.0041610 7 313.5700000 0.0109750 8 159.1610000 0.0335730 9 83.4414000 0.0662350 10 45.0196000 0.1425030 11 24.8894000 0.1738220 12 13.9731000 0.4655980 13 7.8257100 -1.3584250 14 4.2863200 -0.8867940 15 2.2903400 2.9226280 16 1.1934200 -1.1758410 17 0.5937650 -1.2549040 18 0.2239870 1.8420450 19 0.0890260 -1.0455610 20 0.0352130 -0.0242510 P 19 1 26939.1000000 0.0000020 2 8550.7100000 0.0000100 3 3246.1900000 0.0000440 4 1388.4600000 0.0001720 5 642.4740000 0.0005700 6 313.5700000 0.0017360 7 159.1610000 0.0045200 8 83.4414000 0.0104050 9 45.0196000 0.0183320 10 24.8894000 0.0263810 11 13.9731000 0.0201860 12 7.8257100 -0.0102500 13 4.2863200 -0.0680540 14 2.2903400 -0.0914970 15 1.1934200 -0.0949500 16 0.5937650 0.0364060 17 0.2239870 0.3398340 18 0.0890260 0.5281230 19 0.0352130 0.2501400 P 19 1 26939.1000000 0.0000030 2 8550.7100000 0.0000190 3 3246.1900000 0.0000840 4 1388.4600000 0.0003430 5 642.4740000 0.0010900 6 313.5700000 0.0034460 7 159.1610000 0.0086380 8 83.4414000 0.0207180 9 45.0196000 0.0347140 10 24.8894000 0.0541220 11 13.9731000 0.0363680 12 7.8257100 -0.0125560 13 4.2863200 -0.1622150 14 2.2903400 -0.1771880 15 1.1934200 -0.1563550 16 0.5937650 0.2360190 17 0.2239870 0.6412110 18 0.0890260 0.2955020 19 0.0352130 0.0083520 P 1 1 14.0035 1.0 P 1 1 4.5398 1.0 P 1 1 0.0352130 1.0000000 P 1 1 0.0139300 1.0000000 D 12 1 732.8930000 0.0001250 2 220.7530000 0.0011980 3 85.6268000 0.0068360 4 37.7178000 0.0262600 5 17.7647000 0.0742730 6 8.7641500 0.1588570 7 4.4178660 0.2458580 8 2.2180390 0.2865090 9 1.0935310 0.2665050 10 0.5230910 0.1965650 11 0.2384750 0.1005970 12 0.1000260 0.0231780 D 12 1 732.8930000 -0.0001550 2 220.7530000 -0.0014880 3 85.6268000 -0.0085270 4 37.7178000 -0.0329550 5 17.7647000 -0.0955650 6 8.7641500 -0.2099910 7 4.4178660 -0.2920560 8 2.2180390 -0.1738440 9 1.0935310 0.1426460 10 0.5230910 0.3835540 11 0.2384750 0.3616940 12 0.1000260 0.1395860 D 12 1 732.8930000 0.0001840 2 220.7530000 0.0018070 3 85.6268000 0.0102770 4 37.7178000 0.0404270 5 17.7647000 0.1197510 6 8.7641500 0.2799060 7 4.4178660 0.2845770 8 2.2180390 -0.2072750 9 1.0935310 -0.5788020 10 0.5230910 -0.1622250 11 0.2384750 0.5200430 12 0.1000260 0.3759220 D 12 1 732.8930000 -0.0002570 2 220.7530000 -0.0027730 3 85.6268000 -0.0147450 4 37.7178000 -0.0622900 5 17.7647000 -0.1862120 6 8.7641500 -0.4970340 7 4.4178660 0.0051970 8 2.2180390 0.9952550 9 1.0935310 -0.0964500 10 0.5230910 -0.9197540 11 0.2384750 0.2428820 12 0.1000260 0.5096680 D 12 1 732.8930000 -0.0003830 2 220.7530000 -0.0032850 3 85.6268000 -0.0211250 4 37.7178000 -0.0767360 5 17.7647000 -0.3193880 6 8.7641500 -0.6162490 7 4.4178660 1.2229320 8 2.2180390 0.2286340 9 1.0935310 -1.6101430 10 0.5230910 1.0269660 11 0.2384750 0.3819150 12 0.1000260 -0.7162600 D 1 1 10.8534 1.0 D 1 1 6.4396 1.0 D 1 1 0.1000260 1.0000000 D 1 1 0.0419500 1.0000000 F 1 1 16.4096 1.0 F 1 1 7.3000 1.0 F 1 1 3.2475 1.0 F 1 1 1.4447 1.0 F 1 1 0.5005000 1.0000000 F 1 1 0.1733900 1.0000000 G 1 1 11.5984 1.0 G 1 1 5.7591 1.0 G 1 1 2.8596 1.0 G 1 1 1.1042000 1.0000000 G 1 1 0.4263700 1.0000000 H 1 1 10.0319 1.0 H 1 1 4.8836 1.0 H 1 1 2.1024000 1.0000000 H 1 1 0.9050900 1.0000000 I 1 1 9.9825 1.0 I 1 1 4.9428000 1.0000000 I 1 1 2.4474100 1.0000000 ZINC S 28 1 1.87413E+08 1.009014E-07 2 3.35127E+07 6.704747E-07 3 7.50475E+06 3.863166E-06 4 2.01787E+06 1.756108E-05 5 628578.0000000 6.747146E-05 6 220163.0000000 0.0002265652 7 84595.2000000 0.0006864596 8 34955.5000000 0.001919556 9 15290.3000000 0.005035036 10 6994.9300000 0.01249183 11 3316.5900000 0.02931174 12 1619.2400000 0.06427367 13 810.3430000 0.1280292 14 414.3930000 0.2196143 15 216.0580000 0.2943285 16 114.6350000 0.2592639 17 61.7623000 0.1154133 18 33.6924000 0.01748179 19 18.5315000 0.00123447 20 10.2144000 1.030887E-05 21 5.5942800 5.407386E-05 22 3.0096800 -9.020925E-05 23 1.5668400 1.229205E-05 24 0.7814370 -1.291299E-05 25 0.2581180 5.053007E-06 26 0.1385560 -4.083295E-06 27 0.0661710 1.77407E-06 28 0.0309860 -4.512962E-07 S 28 1 1.87413E+08 -3.115741E-08 2 3.35127E+07 -2.070312E-07 3 7.50475E+06 -1.192935E-06 4 2.01787E+06 -5.422776E-06 5 628578.0000000 -2.083826E-05 6 220163.0000000 -6.998988E-05 7 84595.2000000 -0.0002122319 8 34955.5000000 -0.0005944122 9 15290.3000000 -0.001565121 10 6994.9300000 -0.003912825 11 3316.5900000 -0.009329174 12 1619.2400000 -0.02109918 13 810.3430000 -0.04460857 14 414.3930000 -0.08543854 15 216.0580000 -0.1398518 16 114.6350000 -0.1674907 17 61.7623000 -0.07864897 18 33.6924000 0.1871467 19 18.5315000 0.4773740 20 10.2144000 0.3974608 21 5.5942800 0.1119124 22 3.0096800 0.01021018 23 1.5668400 0.001535466 24 0.7814370 0.0003513273 25 0.2581180 8.700326E-06 26 0.1385560 8.085928E-06 27 0.0661710 -4.465779E-06 28 0.0309860 1.262079E-06 S 28 1 1.87413E+08 1.176468E-08 2 3.35127E+07 7.81863E-08 3 7.50475E+06 4.504171E-07 4 2.01787E+06 2.048043E-06 5 628578.0000000 7.867565E-06 6 220163.0000000 2.643679E-05 7 84595.2000000 8.013127E-05 8 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