Gaussian 09 GINC-KIMIK2019 CBGUSER 000215218 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 385.1703031999998 0 1 AuxInfo=1/0/N:28,25,24,27,23,18,26,21,20,22,16,19,14,15,13,17,1,12,11,9,8,10,7,6,4,3,5,2/CRV:7.3,8.3,9.3,10.3,12.3,19.1,20.1,21.1,22.1,23.1/rA:50FOOOOOO1O1O1O1O1NCCCCCCC3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s12s13;s4s13;s2s15;s2s5s14;s6s16;s7s12;s3s8;s4s9;s5s10;s1s19;s20;s21;s6s11;s22;s26;s13;s14;s15;s16;s17;s18;s18;s12;s23;s23;s24;s24;s24;s25;s25;s25;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25454.inp" -scrdir="/scratch/" chk=000215218.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000215218 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 19 16 16 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 20 21 22 23 23 24 24 24 25 25 25 26 27 27 27 28 28 28 23 16 17 13 20 15 21 17 22 18 26 19 20 21 22 26 14 19 36 14 15 29 17 30 16 31 18 32 33 34 35 23 24 25 27 37 38 39 40 41 42 43 44 28 45 46 47 48 49 50 1.3666 1.443 1.4402 1.4595 1.3844 1.4629 1.3862 1.4349 1.3962 1.4472 1.3894 1.2114 1.2099 1.2073 1.2045 1.2082 1.475 1.4083 1.0171 1.5463 1.5381 1.1192 1.5451 1.138 1.5429 1.1223 1.5407 1.1174 1.107 1.1136 1.1068 1.5225 1.4827 1.4839 1.4834 1.1108 1.1073 1.1038 1.101 1.1059 1.1021 1.1015 1.1063 1.482 1.1031 1.1016 1.1054 1.1015 1.0998 1.1119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 16 13 15 17 18 14 14 19 3 3 3 14 14 15 12 12 12 13 13 17 4 4 4 13 13 16 2 2 2 15 15 18 2 2 2 5 5 14 6 6 6 16 16 34 7 7 12 3 3 8 4 4 9 5 5 10 1 1 1 19 19 37 20 20 20 39 39 40 21 21 21 42 42 43 6 6 11 22 22 22 45 45 46 26 26 26 48 48 49 2 3 4 5 6 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 17 20 21 22 26 19 36 36 14 15 29 15 29 29 13 17 30 17 30 30 13 16 31 16 31 31 15 18 32 18 32 32 5 14 33 14 33 33 16 34 35 34 35 35 12 23 23 8 24 24 9 25 25 10 27 27 19 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 11 28 28 45 46 47 46 47 47 48 49 50 49 50 50 115.1776 118.428 119.5585 118.7245 118.1656 120.1275 116.4202 120.8653 105.92 103.0722 108.7804 115.9806 112.2568 110.1184 110.4373 109.2492 109.1311 110.9558 108.8914 108.1246 104.3169 102.5692 110.4082 115.3272 110.7525 112.7396 111.0739 101.1035 108.5656 115.2113 109.6325 110.8461 101.04 109.1825 110.863 105.6083 112.0599 116.8194 111.3306 102.7026 110.156 109.9943 111.6662 110.6513 122.0367 124.2139 113.7424 121.1683 108.6384 130.1921 121.6838 108.3523 129.9599 121.2357 107.7954 130.9504 106.7728 107.6253 107.5533 111.5928 113.0239 109.9952 112.4372 111.3356 110.4684 108.3649 106.5031 107.4901 112.8514 111.2013 110.1372 108.2831 106.8562 107.2632 121.0851 108.4983 130.4117 110.6923 111.1681 112.341 107.3979 107.0158 107.9993 112.8129 111.522 109.5687 108.6684 106.5672 107.4464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 17 17 17 16 16 16 20 20 20 13 13 21 21 21 15 15 22 22 22 17 17 26 26 26 18 18 19 19 19 36 36 36 14 14 36 36 3 3 3 15 15 15 29 29 29 3 3 3 14 14 14 29 29 29 12 12 12 13 13 13 30 30 30 4 4 4 13 13 13 31 31 31 2 2 2 15 15 15 32 32 32 7 7 7 12 12 12 3 3 3 8 8 8 4 4 4 9 9 9 5 5 5 10 10 10 6 6 6 11 11 11 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 16 16 16 17 17 17 13 13 13 20 20 15 15 15 21 21 17 17 17 22 22 18 18 18 26 26 14 14 14 14 14 14 19 19 19 19 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 15 18 32 5 14 33 14 15 29 8 24 13 16 31 9 25 2 14 33 10 27 16 34 35 11 28 13 17 30 13 17 30 7 23 7 23 12 17 30 12 17 30 12 17 30 4 16 31 4 16 31 4 16 31 2 5 33 2 5 33 2 5 33 2 18 32 2 18 32 2 18 32 6 34 35 6 34 35 6 34 35 1 37 38 1 37 38 39 40 41 39 40 41 42 43 44 42 43 44 45 46 47 45 46 47 48 49 50 48 49 50 57.8496 -179.4108 -62.7651 -177.3375 -66.3524 63.7243 -91.7069 146.0246 29.1573 -2.4024 177.2331 110.4872 -128.8995 -8.5341 -1.9748 177.3611 -96.8208 149.4699 21.2509 -6.1622 175.2397 -103.9855 138.3494 20.4545 -1.8991 177.3734 -110.8906 126.8062 8.7783 51.0353 -71.2679 170.7042 -7.7592 173.1664 -168.8733 12.0523 85.8938 -152.8106 -33.9197 -160.4882 -39.1925 79.6983 -32.6914 88.6043 -152.5049 -100.7891 147.5406 17.998 143.9716 32.3014 -97.2413 15.1259 -96.5443 133.913 175.7789 -76.3002 49.0233 53.7875 161.7083 -72.9681 -65.5642 42.3567 167.6803 -151.5218 94.3024 -31.5394 -38.827 -153.0028 81.1554 89.7387 -24.4371 -150.2789 -110.7995 2.3597 125.6156 9.0292 122.1885 -114.5556 134.2444 -112.5964 10.6596 -6.3182 111.0304 -124.3746 172.7329 -69.9185 54.6765 25.276 147.0955 -93.5513 -155.1322 -33.3128 86.0404 16.9207 138.8327 -102.399 -163.8165 -41.9046 76.8637 -108.9548 131.7693 10.6114 72.6323 -46.6437 -167.8015 23.5377 146.164 -95.0054 -157.2806 -34.6543 84.1763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 260 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 116094 LenC2= 18786 LenP2D= 56872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 1.31D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 62 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00062 0.00103 0.00226 0.00318 0.00413 0.00456 0.00779 0.00848 0.00925 0.01068 0.01283 0.01341 0.01413 0.01635 0.01802 0.02185 0.02635 0.02962 0.03107 0.03293 0.03515 0.03756 0.03825 0.03959 0.04323 0.04375 0.04591 0.04859 0.05069 0.05196 0.05205 0.05561 0.05680 0.05901 0.06064 0.06259 0.06466 0.06831 0.06984 0.07125 0.07357 0.07390 0.07431 0.07608 0.07739 0.07775 0.07832 0.07866 0.07899 0.08431 0.09432 0.11525 0.12150 0.12985 0.13913 0.15532 0.15589 0.15816 0.15914 0.15971 0.15999 0.16015 0.16021 0.16029 0.16070 0.16263 0.16329 0.16425 0.16594 0.16653 0.16859 0.17372 0.17638 0.18986 0.19331 0.21261 0.21331 0.22937 0.23085 0.24629 0.24861 0.24962 0.25019 0.25053 0.25308 0.25378 0.25492 0.25682 0.25864 0.26466 0.27180 0.27814 0.28195 0.28815 0.29714 0.30074 0.31422 0.31688 0.31772 0.31996 0.32263 0.32444 0.32497 0.32645 0.32710 0.32908 0.32994 0.33029 0.33082 0.33180 0.33261 0.33326 0.33445 0.33490 0.33520 0.33542 0.33662 0.33703 0.34091 0.34179 0.34239 0.34341 0.35041 0.35850 0.36792 0.37526 0.37914 0.38509 0.39901 0.40689 0.43594 0.44364 0.45399 0.46555 0.47752 0.47950 0.49830 0.56172 0.90557 0.97245 0.99804 1.01136 1.02038 RFO step: Lambda=-2.79427778D-08. 1 2 3 0.00133046 0.00000120 0.00000000 0.00000110 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.77041 2.79257 2.76890 2.79633 2.66298 2.80034 2.67594 2.73089 2.69173 2.80254 2.66336 2.39062 2.36352 2.35848 2.35306 2.36708 2.76169 2.60436 1.93917 2.93083 2.90145 2.09621 2.93014 2.08914 2.92454 2.08668 2.88530 2.10613 2.10384 2.08289 2.08572 2.89335 2.85126 2.84762 2.84786 2.08516 2.08521 2.08753 2.08390 2.07707 2.07943 2.07970 2.09039 2.84762 2.08800 2.07742 2.08298 2.07894 2.08002 2.09002 1.92754 2.04147 2.05160 2.03886 2.04144 2.13251 2.09768 2.05091 1.90849 1.87148 1.89305 1.94966 1.92421 1.91540 1.93722 1.95654 1.88058 1.88878 1.92149 1.87844 1.88970 1.87147 1.91735 1.91975 1.93364 1.93046 1.88985 1.88802 1.90476 1.99657 1.90630 1.87685 1.85395 1.92388 1.91016 1.88922 1.92467 1.95899 1.93526 1.86196 1.90146 1.90233 1.93143 1.93034 2.19234 2.08757 2.00327 2.14615 1.91902 2.21798 2.14688 1.92197 2.21347 2.14372 1.90860 2.23086 1.94293 1.87987 1.87954 1.91458 1.91953 1.92688 1.91365 1.92663 1.91698 1.86826 1.91097 1.92673 1.94610 1.91873 1.87973 1.93391 1.89392 1.88959 2.14553 1.92798 2.20913 1.90575 1.91988 1.92831 1.90739 1.86936 1.93224 1.94218 1.91889 1.88055 1.93488 1.89450 1.89114 1.12952 -2.98089 -0.94381 3.09700 -1.14333 1.01932 -1.71248 2.45387 0.38650 0.02653 -3.12310 2.00700 -2.20547 -0.10672 -0.05025 3.04938 -1.56839 2.64891 0.49974 -0.09455 3.04444 -2.12991 2.08409 -0.00019 -0.02178 3.08656 -2.32775 1.84096 -0.22269 0.74280 -1.37167 2.84786 0.01974 -3.12639 -3.05262 0.08443 1.13785 -2.99147 -0.94282 -3.07656 -0.92269 1.12595 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0.00009 0.00007 0.00011 0.00023 -0.00130 -0.00112 -0.00111 -0.00166 -0.00147 -0.00146 0.00006 0.00001 0.00041 0.00036 -0.00022 -0.00034 -0.00042 -0.00021 -0.00033 -0.00041 -0.00028 -0.00039 -0.00047 0.00024 0.00032 0.00025 0.00008 0.00016 0.00009 0.00014 0.00021 0.00014 0.00022 0.00020 0.00023 0.00029 0.00027 0.00030 0.00029 0.00026 0.00030 0.00019 0.00027 0.00020 0.00018 0.00025 0.00018 0.00020 0.00027 0.00020 -0.00027 -0.00026 -0.00028 -0.00028 -0.00026 -0.00028 -0.00021 -0.00019 -0.00022 -0.00018 -0.00002 -0.00039 -0.00014 0.00003 -0.00035 -0.00246 -0.00233 -0.00195 -0.00268 -0.00255 -0.00216 0.00148 0.00141 0.00153 0.00155 0.00148 0.00160 -0.00163 -0.00152 -0.00156 -0.00150 -0.00138 -0.00143 0.00035 0.00026 0.00033 0.00048 0.00039 0.00045 0.00008 -0.00008 -0.00005 0.00004 -0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00004 0.00004 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00001 -0.00004 0.00001 0.00000 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0.00016 -0.00002 0.00000 -0.00003 -0.00002 -0.00004 -0.00004 -0.00043 -0.00040 -0.00040 0.00010 0.00008 -0.00006 -0.00008 -0.00009 0.00002 -0.00006 -0.00045 -0.00043 -0.00044 -0.00072 -0.00070 -0.00071 -0.00014 0.00003 0.00012 0.00029 -0.00018 -0.00016 -0.00020 -0.00012 -0.00010 -0.00013 -0.00017 -0.00015 -0.00018 0.00009 0.00009 0.00010 0.00004 0.00004 0.00005 0.00011 0.00012 0.00012 0.00002 0.00000 -0.00002 0.00005 0.00003 0.00001 0.00006 0.00004 0.00002 0.00004 0.00004 0.00010 0.00003 0.00003 0.00009 0.00004 0.00004 0.00009 -0.00008 -0.00009 -0.00005 -0.00007 -0.00007 -0.00004 -0.00012 -0.00012 -0.00009 -0.00028 -0.00028 -0.00026 -0.00044 -0.00044 -0.00042 0.00008 0.00024 0.00017 -0.00010 0.00006 -0.00002 0.00132 0.00132 0.00137 0.00131 0.00131 0.00136 0.00033 0.00032 0.00028 0.00031 0.00029 0.00026 0.00015 0.00021 0.00019 0.00007 0.00013 0.00011 -0.00031 0.00001 0.00004 0.00002 -0.00006 -0.00001 0.00004 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00005 -0.00002 0.00001 0.00000 0.00005 0.00001 0.00001 -0.00007 0.00004 0.00000 0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00005 -0.00008 0.00003 0.00003 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00005 0.00001 0.00004 0.00000 -0.00001 -0.00004 -0.00006 0.00006 0.00021 -0.00002 -0.00004 -0.00005 -0.00006 -0.00003 0.00001 0.00002 0.00010 -0.00018 0.00011 -0.00006 0.00001 -0.00008 0.00002 0.00002 -0.00002 0.00005 0.00007 -0.00009 0.00001 -0.00002 0.00001 0.00002 -0.00004 -0.00002 0.00005 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00005 0.00004 -0.00001 0.00009 -0.00008 0.00002 -0.00008 0.00007 0.00000 -0.00001 0.00001 0.00016 0.00011 0.00012 -0.00013 -0.00009 -0.00017 -0.00014 0.00020 -0.00006 0.00022 -0.00039 0.00017 -0.00006 -0.00002 0.00009 -0.00001 -0.00010 0.00010 0.00001 -0.00002 0.00000 -0.00004 0.00001 0.00004 -0.00006 0.00002 0.00004 -0.00001 -0.00001 0.00006 -0.00001 -0.00003 0.00002 -0.00032 -0.00035 -0.00038 0.00001 0.00000 -0.00001 0.00008 0.00004 0.00010 0.00027 -0.00012 -0.00043 -0.00045 -0.00043 0.00025 0.00032 -0.00030 -0.00027 -0.00026 -0.00016 -0.00005 0.00001 0.00001 -0.00001 0.00013 0.00017 -0.00176 -0.00154 -0.00155 -0.00238 -0.00217 -0.00217 -0.00008 0.00004 0.00053 0.00065 -0.00041 -0.00050 -0.00061 -0.00033 -0.00043 -0.00054 -0.00045 -0.00054 -0.00065 0.00033 0.00041 0.00035 0.00012 0.00020 0.00014 0.00025 0.00033 0.00027 0.00025 0.00020 0.00021 0.00035 0.00030 0.00031 0.00035 0.00030 0.00031 0.00024 0.00031 0.00030 0.00021 0.00028 0.00027 0.00023 0.00031 0.00029 -0.00036 -0.00035 -0.00033 -0.00034 -0.00033 -0.00032 -0.00033 -0.00032 -0.00030 -0.00046 -0.00030 -0.00065 -0.00057 -0.00042 -0.00077 -0.00238 -0.00208 -0.00178 -0.00279 -0.00249 -0.00219 0.00280 0.00273 0.00290 0.00287 0.00280 0.00296 -0.00130 -0.00120 -0.00128 -0.00119 -0.00109 -0.00117 0.00051 0.00047 0.00052 0.00055 0.00052 0.00056 2.77010 2.79259 2.76894 2.79635 2.66292 2.80033 2.67598 2.73087 2.69171 2.80253 2.66334 2.39063 2.36357 2.35846 2.35306 2.36708 2.76175 2.60437 1.93918 2.93076 2.90149 2.09620 2.93020 2.08913 2.92454 2.08667 2.88529 2.10613 2.10384 2.08289 2.08571 2.89340 2.85126 2.84763 2.84787 2.08519 2.08523 2.08758 2.08382 2.07709 2.07946 2.07968 2.09038 2.84764 2.08801 2.07743 2.08297 2.07895 2.08001 2.09002 1.92759 2.04147 2.05163 2.03886 2.04144 2.13247 2.09762 2.05098 1.90870 1.87146 1.89300 1.94961 1.92415 1.91537 1.93723 1.95656 1.88068 1.88860 1.92160 1.87838 1.88971 1.87139 1.91737 1.91976 1.93362 1.93052 1.88993 1.88794 1.90477 1.99654 1.90631 1.87686 1.85391 1.92386 1.91021 1.88924 1.92468 1.95897 1.93527 1.86197 1.90144 1.90232 1.93142 1.93036 2.19235 2.08752 2.00331 2.14614 1.91911 2.21790 2.14689 1.92189 2.21354 2.14372 1.90859 2.23087 1.94309 1.87998 1.87966 1.91445 1.91944 1.92672 1.91351 1.92683 1.91693 1.86847 1.91058 1.92690 1.94604 1.91872 1.87982 1.93390 1.89382 1.88969 2.14554 1.92797 2.20913 1.90571 1.91989 1.92835 1.90733 1.86938 1.93228 1.94217 1.91888 1.88060 1.93486 1.89447 1.89116 1.12920 -2.98125 -0.94418 3.09701 -1.14333 1.01931 -1.71240 2.45391 0.38661 0.02679 -3.12322 2.00656 -2.20592 -0.10715 -0.05000 3.04970 -1.56869 2.64863 0.49948 -0.09470 3.04438 -2.12990 2.08409 -0.00021 -0.02165 3.08673 -2.32951 1.83942 -0.22424 0.74042 -1.37383 2.84569 0.01966 -3.12635 -3.05209 0.08508 1.13745 -2.99197 -0.94344 -3.07689 -0.92312 1.12541 -0.94239 1.21138 -3.02328 -1.20579 3.03765 0.89783 2.98649 0.94674 -1.19308 0.84697 -1.19278 2.95059 -3.13299 -1.11220 1.01605 1.00815 3.02893 -1.12600 -1.06797 0.95282 3.08107 -3.07024 1.10642 -0.99783 -1.01909 -3.12561 1.05332 1.12257 -0.98396 -3.08821 -1.31977 0.72484 2.85132 0.78786 2.83247 -1.32423 2.90838 -1.33020 0.79629 -3.12887 -1.04978 1.07239 0.01685 2.09594 -2.06507 -1.17363 0.88072 3.00955 1.95911 -2.26973 -0.14090 0.51668 2.66856 -1.55921 -2.66881 -0.51692 1.53849 -1.26682 2.92339 0.78481 1.87210 -0.22087 -2.35945 0.47789 2.62844 -1.59704 -2.69842 -0.54787 1.50984 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.006569 0.001330 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.188696e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 20 21 22 23 23 24 24 24 25 25 25 26 27 27 27 28 28 28 23 16 17 13 20 15 21 17 22 18 26 19 20 21 22 26 14 19 36 14 15 29 17 30 16 31 18 32 33 34 35 23 24 25 27 37 38 39 40 41 42 43 44 28 45 46 47 48 49 50 1.466 1.4778 1.4652 1.4798 1.4092 1.4819 1.416 1.4451 1.4244 1.483 1.4094 1.2651 1.2507 1.2481 1.2452 1.2526 1.4614 1.3782 1.0262 1.5509 1.5354 1.1093 1.5506 1.1055 1.5476 1.1042 1.5268 1.1145 1.1133 1.1022 1.1037 1.5311 1.5088 1.5069 1.507 1.1034 1.1034 1.1047 1.1028 1.0991 1.1004 1.1005 1.1062 1.5069 1.1049 1.0993 1.1023 1.1001 1.1007 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 16 13 15 17 18 14 14 19 3 3 3 14 14 15 12 12 12 13 13 17 4 4 4 13 13 16 2 2 2 15 15 18 2 2 2 5 5 14 6 6 6 16 16 34 7 7 12 3 3 8 4 4 9 5 5 10 1 1 1 19 19 37 20 20 20 39 39 40 21 21 21 42 42 43 6 6 11 22 22 22 45 45 46 26 26 26 48 48 49 2 3 4 5 6 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 17 20 21 22 26 19 36 36 14 15 29 15 29 29 13 17 30 17 30 30 13 16 31 16 31 31 15 18 32 18 32 32 5 14 33 14 33 33 16 34 35 34 35 35 12 23 23 8 24 24 9 25 25 10 27 27 19 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 11 28 28 45 46 47 46 47 47 48 49 50 49 50 50 110.4398 116.9674 117.5478 116.8182 116.9662 122.184 120.1882 117.5086 109.3485 107.2279 108.4635 111.7074 110.2488 109.7441 110.9946 112.1016 107.7491 108.2192 110.0934 107.6267 108.2718 107.2276 109.8559 109.9934 110.7895 110.6073 108.2807 108.1758 109.1349 114.3948 109.223 107.5354 106.2235 110.2303 109.444 108.2443 110.2756 112.242 110.8825 106.6824 108.9457 108.9954 110.6629 110.6003 125.6119 119.6088 114.7788 122.9654 109.952 127.0808 123.0069 110.1208 126.8227 122.8263 109.3546 127.8189 111.3214 107.7085 107.6898 109.6973 109.9808 110.4022 109.644 110.3878 109.835 107.0433 109.4905 110.3935 111.5035 109.9354 107.7003 110.8051 108.5134 108.2654 122.9298 110.4653 126.5738 109.1913 110.0012 110.4839 109.2853 107.1066 110.7092 111.2787 109.9444 107.7474 110.8602 108.547 108.3543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 17 17 17 16 16 16 20 20 20 13 13 21 21 21 15 15 22 22 22 17 17 26 26 26 18 18 19 19 19 36 36 36 14 14 36 36 3 3 3 15 15 15 29 29 29 3 3 3 14 14 14 29 29 29 12 12 12 13 13 13 30 30 30 4 4 4 13 13 13 31 31 31 2 2 2 15 15 15 32 32 32 7 7 7 12 12 12 3 3 3 8 8 8 4 4 4 9 9 9 5 5 5 10 10 10 6 6 6 11 11 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 16 16 16 17 17 17 13 13 13 20 20 15 15 15 21 21 17 17 17 22 22 18 18 18 26 26 14 14 14 14 14 14 19 19 19 19 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 15 18 32 5 14 33 14 15 29 8 24 13 16 31 9 25 2 14 33 10 27 16 34 35 11 28 13 17 30 13 17 30 7 23 7 23 12 17 30 12 17 30 12 17 30 4 16 31 4 16 31 4 16 31 2 5 33 2 5 33 2 5 33 2 18 32 2 18 32 2 18 32 6 34 35 6 34 35 6 34 35 1 37 38 1 37 38 39 40 41 39 40 41 42 43 44 42 43 44 45 46 47 45 46 47 48 49 50 48 49 64.7164 -170.7927 -54.0762 177.4451 -65.5079 58.4028 -98.1176 140.5966 22.1451 1.5198 -178.9407 114.9924 -126.3641 -6.1148 -2.8793 174.7167 -89.8622 151.7711 28.6329 -5.4171 174.4333 -122.0349 119.4093 -0.0111 -1.2477 176.8468 -133.3705 105.4793 -12.7595 42.5593 -78.5909 163.1703 1.1312 -179.1289 -174.9023 4.8376 65.1942 -171.3985 -54.0199 -176.2736 -52.8662 64.5123 -53.9695 69.4379 -173.1835 -69.1053 174.021 51.4223 171.1064 54.2326 -68.3661 48.5133 -68.3604 169.0409 -179.5212 -63.7362 58.2028 57.7428 173.5278 -64.5333 -61.2097 54.5753 176.5142 -175.9254 63.3753 -57.1885 -58.4012 -179.1005 60.3356 64.3049 -56.3944 -176.9583 -75.5968 41.5502 163.3878 45.1606 162.3076 -75.8548 166.6566 -76.1964 45.6412 -179.2448 -60.1308 61.4806 0.9985 120.1124 -118.2762 -67.1074 50.5812 172.5368 112.4083 -129.903 -7.9475 29.4429 152.7407 -89.5027 -153.0756 -29.7778 87.9788 -72.5092 167.567 45.0398 107.3316 -12.5922 -135.1193 27.352 150.5713 -91.5332 -154.6394 -31.4202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.1703031999998 AuxInfo=1/0/N:28,25,24,27,23,18,26,21,20,22,16,19,14,15,13,17,1,12,11,9,8,10,7,6,4,3,5,2/CRV:7.3,8.3,9.3,10.3,12.3,19.1,20.1,21.1,22.1,23.1/rA:50FOOOOOO1O1O1O1O1NCCCCCCC3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s12s13;s4s13;s2s15;s2s5s14;s6s16;s7s12;s3s8;s4s9;s5s10;s1s19;s20;s21;s6s11;s22;s26;s13;s14;s15;s16;s17;s18;s18;s12;s23;s23;s24;s24;s24;s25;s25;s25;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.069716 0.000000 5.574608 3.948124 0.000000 7.987558 3.591221 3.123696 0.000000 5.650984 2.219121 4.651109 5.336103 0.000000 9.394066 3.267608 4.525210 3.392897 5.330357 0.000000 2.619036 4.916715 3.634847 6.208838 3.781941 6.986094 0.000000 4.611356 5.489976 2.261516 4.252607 5.678018 6.597263 3.797091 0.000000 8.991182 5.097905 3.469478 2.266484 6.877652 3.447445 7.053267 4.886965 0.000000 6.903793 3.374859 6.416724 6.253236 2.268040 6.541824 5.656310 7.089985 8.189095 0.000000 11.001847 4.852284 5.839403 3.557167 7.065092 2.263552 8.792009 7.575654 3.408191 7.825694 0.000000 3.590241 3.720267 3.108434 4.672237 2.963318 6.193979 2.293628 3.029635 6.119280 4.306589 7.625961 0.000000 5.710377 2.868184 1.459474 2.370375 3.735753 4.148774 3.841684 2.717226 3.660621 5.193521 5.357384 2.481865 0.000000 4.819123 2.433886 2.399860 3.710902 2.374673 4.744416 2.806594 3.373750 5.086752 4.085513 6.303705 1.474992 1.546346 0.000000 7.188487 2.462549 2.347619 1.462893 4.167756 2.733314 5.118458 4.042577 2.753163 5.462563 3.829876 3.860826 1.538112 2.615495 0.000000 7.788819 1.443017 3.701906 2.345877 3.575856 2.467865 5.689015 5.291305 3.921383 4.471580 3.610285 4.282963 2.603254 2.978072 1.542945 0.000000 5.821614 1.440216 3.728353 3.963428 1.434862 4.545774 3.948193 4.761594 5.676871 2.722692 6.036909 2.462824 2.547044 1.545073 2.930755 2.434092 0.000000 9.088163 2.304848 4.746520 3.258604 4.482232 1.447241 6.804843 6.603045 4.183029 5.320211 2.707360 5.687126 3.936109 4.289616 2.603760 1.540688 3.668686 0.000000 2.320827 4.794160 3.603858 5.825630 3.675964 7.118334 1.211369 3.269815 6.961460 5.209784 8.719496 1.408325 3.500059 2.498850 4.925458 5.472377 3.603231 6.771596 0.000000 5.000700 5.163307 1.384449 4.028168 5.533786 5.869416 3.621202 1.209912 4.249318 7.223540 7.016322 3.303491 2.443473 3.204182 3.582709 4.951335 4.674659 6.087187 3.466571 0.000000 8.855110 4.782789 3.603019 1.386186 6.586818 3.669136 7.075425 4.709439 1.207267 7.619554 3.349195 5.773204 3.364372 4.832839 2.462170 3.487857 5.261260 3.992771 6.788096 4.346758 0.000000 6.344453 3.095238 5.979140 6.309205 1.396154 6.263486 4.865037 6.826696 8.030484 1.204461 7.842890 3.948928 4.940467 3.634619 5.284905 4.423665 2.435905 5.208820 4.641413 6.814330 7.625555 0.000000 1.366590 6.113584 4.764723 6.852787 4.871724 8.522847 2.420591 3.710322 8.057572 5.988445 9.983169 2.455156 4.662489 3.837546 6.161861 6.731845 4.806092 8.118006 1.522453 4.270502 7.790166 5.583697 0.000000 5.497278 6.206505 2.329614 5.093452 6.556285 6.444711 4.147540 2.444922 4.688178 8.441250 7.661287 4.521223 3.706968 4.364882 4.594724 6.012533 5.858992 6.934447 4.341668 1.482681 5.115116 7.897564 5.098059 0.000000 9.767866 5.852057 4.848169 2.327857 7.645355 4.845497 8.231336 5.474860 2.441467 8.367906 3.902723 6.701859 4.478706 5.936648 3.716826 4.494247 6.249074 4.991115 7.790180 5.364606 1.483938 8.554737 8.621190 6.188324 0.000000 10.406909 4.475390 5.183825 3.533112 6.611689 1.389378 8.076657 7.130078 3.040038 7.691608 1.208237 7.185114 4.911612 5.795531 3.413510 3.391710 5.688368 2.433746 8.148384 6.417078 3.333804 7.525162 9.489964 6.914694 4.280397 0.000000 6.599934 4.194347 6.895110 7.583481 2.327131 7.126080 5.184769 7.803699 9.124021 2.448085 8.894490 4.879555 6.058051 4.638297 6.428432 5.612808 3.683386 6.195999 5.216537 7.700246 8.846678 1.483376 6.119686 8.618451 9.873092 8.461906 0.000000 10.760654 5.485347 5.383618 4.366888 7.466460 2.330944 8.382649 7.393185 3.068373 8.820883 2.444956 7.821624 5.507937 6.452282 4.176026 4.529471 6.619759 3.694728 8.605312 6.514693 3.826242 8.512003 9.965625 6.693006 4.847851 1.482008 9.334659 0.000000 5.749288 3.595727 2.105820 2.336241 4.356022 4.924476 4.336718 2.343811 3.895234 5.450556 5.757681 2.598121 1.119219 2.225953 2.191504 3.171138 3.073566 4.603129 3.711907 2.548857 3.330197 5.402134 4.566057 3.981804 4.127661 5.506267 6.633195 6.170376 0.000000 4.776115 2.725930 2.445596 4.345128 2.468291 4.695724 2.341629 3.791852 5.309128 4.578995 6.540205 2.137958 2.196758 1.137999 3.039645 3.442575 2.185462 4.467975 2.564808 3.315859 5.304704 3.851988 4.072664 4.144566 6.565046 5.843827 4.541764 6.310094 3.111340 0.000000 7.567796 3.016601 2.327817 2.131810 4.706880 2.239048 5.316668 4.390628 2.316642 6.253094 3.615662 4.509875 2.201964 3.198468 1.122295 2.231353 3.678493 2.705573 5.358563 3.641362 2.548246 5.915887 6.682071 4.315413 3.995320 2.891345 6.896472 3.326439 3.020203 3.244025 0.000000 8.102677 2.087500 4.328044 2.363862 3.960539 3.308675 6.256047 5.540336 4.340592 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6.384782 10.097535 11.054892 9.264859 1.099324 9.937243 7.192248 5.857002 7.663293 6.524357 4.637606 6.709240 8.148403 6.134110 5.880421 7.403257 9.923685 10.666412 10.778460 11.020795 11.955959 11.230598 1.797696 0.000000 5.662548 4.754845 7.092905 8.123034 2.550206 7.480258 4.182908 7.697360 9.140452 3.244816 9.683516 4.605101 6.176970 4.684505 6.724711 6.159805 3.969597 7.095971 4.358053 7.774401 9.179556 2.156090 5.019930 8.869353 10.496231 8.865871 1.102267 9.364360 6.526521 4.635834 6.842209 6.385302 4.357930 6.784994 8.070109 5.188595 4.513045 5.944434 8.550428 9.469617 9.578158 10.527605 11.291950 10.806900 1.775487 1.811220 0.000000 10.463986 5.076753 6.452174 5.215714 6.902186 2.478842 8.000621 8.645460 4.098182 8.213131 3.310943 7.831164 6.117593 6.415520 4.792503 4.824017 6.346693 3.951128 8.430820 7.819981 4.821736 7.809860 9.948453 8.312866 5.827842 2.164310 8.476427 1.100127 6.958423 5.899130 3.965406 5.837806 7.116782 4.335100 4.403051 8.524616 10.488157 10.332963 8.351424 7.792774 9.363551 6.731885 6.204542 5.543030 7.890815 9.397960 8.809867 0.000000 11.547509 6.263566 7.140516 5.406183 8.318663 3.291693 9.395597 9.223040 4.069566 9.453931 2.686313 8.962750 6.917552 7.549659 5.478427 5.622475 7.546659 4.566000 9.697579 8.397377 4.679201 9.209881 11.174403 8.787616 5.255867 2.147980 10.025902 1.100700 7.620072 7.177208 4.794695 6.479157 8.169044 5.087185 4.582019 9.532127 11.817542 11.516157 8.989135 8.094484 9.763576 6.257586 5.477579 4.753505 9.505247 10.913966 10.405296 1.812237 0.000000 10.090181 5.416488 5.569875 4.346138 7.309409 2.896234 7.894490 7.754569 2.635362 8.752563 2.949810 7.553188 5.561230 6.211316 4.278135 4.821287 6.499934 4.215099 8.211079 6.827652 3.553365 8.389338 9.662726 7.119512 4.484639 2.123672 9.227313 1.105991 6.375046 5.760042 3.419309 5.768458 7.212363 4.970269 4.413605 8.153412 10.360357 9.915877 7.251289 6.442303 8.125490 5.485158 4.656479 4.360656 8.812771 10.197509 9.452764 1.790959 1.789254 0.000000 0.2185679 0.1248428 0.0903437 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 310 310 310 310 310 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 116094 LenC2= 18697 LenP2D= 56343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 1.18D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 309 309 309 309 309 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1527.29832552294 -1527.05805402840 0.240271494542 -1527.69730407221 -0.639250043811 -1527.81390632992 -0.116602257712 -1527.91601958354 -0.102113253618 -1527.92239269167 -0.006373108129 -1527.92261905684 -0.000226365170 -1527.92278071791 -0.000161661068 -1527.92278966384 -0.000008945934 -1527.92303583610 -0.000246172260 -1527.92303979738 -0.000003961273 -1527.92303850473 0.000001292643 -1527.92304009604 -0.000001591305 -1527.92304015193 -0.000000055888 -1527.92304015461 -0.000000002688 -1527.92304015484 -0.000000000223 -1527.92304015494 -0.000000000101 -1527.92304015492 0.000000000013 -1527.92304015 18 1.522947509159e+03 -9.522810163958e+03 3.503324385943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 939524096 MDV= 939308571 LenX= 939308571 LenY= 939203154 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.42276880e-01 -4.61088420e-01 -8.28925728e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 9 8 8 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.046905728 -0.002098020 0.036409776 0.003487853 0.010625097 0.005195718 -0.009074717 0.000145868 0.014408336 -0.001099289 0.001205022 -0.015463300 0.010782576 -0.007857106 0.011795377 0.008351350 0.002610385 0.016765379 0.000714218 0.011395831 0.067785425 0.037438102 -0.021375348 -0.052449332 -0.015448947 -0.020117811 0.060972386 -0.012475807 0.011866074 -0.067019017 -0.038256743 -0.007880753 -0.055602861 0.000595956 0.000152444 0.014208232 -0.000210804 0.008370545 0.001758629 0.004677518 0.004904629 -0.004564701 -0.002692053 0.003520065 -0.000577922 -0.000086230 0.008837284 -0.004121166 -0.002095656 -0.000607861 0.015661555 -0.007508304 0.011117019 -0.003995179 -0.018212927 -0.004650300 -0.070704168 -0.027044495 0.012287134 0.038571720 0.012005665 0.011437059 -0.047781946 0.011231260 -0.009977062 0.049253767 -0.020336546 -0.005671362 -0.028487766 0.001766408 -0.014317296 0.018371782 -0.010768999 -0.013372842 -0.015590043 0.025224641 0.003700218 0.043764092 0.011764875 0.015690440 0.012654467 -0.007826063 -0.015797208 0.018091154 -0.001335318 0.006916700 0.004830313 0.000290673 -0.002906774 -0.020747906 0.007069257 0.003490437 -0.011099860 -0.001531406 -0.004517218 0.004082107 0.002433111 -0.002790974 -0.002164437 0.002439516 -0.005661970 -0.009679720 0.001345489 -0.001018979 0.001855785 0.003288939 -0.002574014 -0.004217574 -0.005612159 0.002415839 -0.002620140 -0.006321514 0.000662285 -0.002899308 0.000636455 0.001983236 -0.003832013 0.002046056 -0.000255094 -0.001869860 0.001285348 0.000929299 -0.001992846 0.001427978 0.001946235 0.003322341 -0.001126290 -0.000735391 0.002494575 -0.000102542 0.000335580 0.002455379 -0.001453410 0.001238886 -0.002219681 -0.000606943 0.001272204 -0.002987697 -0.002584336 -0.001778963 -0.004576537 0.000792801 0.002821399 -0.002896845 -0.002207327 -0.000244882 -0.002047606 -0.001982946 0.004330012 -0.002498865 0.070704168 0.018093317 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1527.98141870563 -1527.98144056998 -0.000021864354 -1527.98144033241 0.000000237571 -1527.98144066849 -0.000000336081 -1527.98144070594 -0.000000037448 -1527.98144071434 -0.000000008406 -1527.98144071471 -0.000000000365 -1527.98144071479 -0.000000000080 -1527.98144071473 0.000000000059 -1527.98144071 9 1.521312161574e+03 -9.459622196047e+03 3.472680312463e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 939524096 MDV= 939308571 LenX= 939308571 LenY= 939203154 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-18.769412 -18.751714 -14.046928 -10.049624 -10.048506 -10.046061 -10.039355 -10.029337 -10.020401 -9.995111 -9.993576 -9.989163 -9.986020 -9.974394 -9.968496 -9.919893 -9.917483 -9.913269 -9.906198 -1.088642 -1.033989 -1.028777 -1.020760 -1.013840 -0.980891 -0.965284 -0.954098 -0.947380 -0.943316 -0.937564 -0.871028 -0.767841 -0.749807 -0.712098 -0.705942 -0.699787 -0.685686 -0.679883 -0.654817 -0.624010 -0.602820 -0.568119 -0.562510 -0.549099 -0.538565 -0.522309 -0.511185 -0.491496 -0.487859 -0.470712 -0.464058 -0.455766 -0.453435 -0.452085 -0.447184 -0.443193 -0.438133 -0.433249 -0.425478 -0.424872 -0.419507 -0.419032 -0.416835 -0.412173 -0.409034 -0.401235 -0.390756 -0.380461 -0.376948 -0.373115 -0.370935 -0.369602 -0.366391 -0.360935 -0.357444 -0.354295 -0.347269 -0.346003 -0.340234 -0.336738 -0.327373 -0.325662 -0.321153 -0.315071 -0.310794 -0.307379 -0.304233 -0.285003 -0.281986 -0.275016 -0.265393 -0.252957 -0.246749 -0.244548 -0.244106 -0.238834 -0.231366 -0.222434 -0.064926 -0.063585 -0.060780 -0.052762 -0.040740 -0.002033 0.009186 0.026202 0.038988 0.056298 0.066093 0.071978 0.081429 0.087754 0.092131 0.094935 0.101861 0.106024 0.109989 0.114762 0.117260 0.120715 0.121186 0.123513 0.125601 0.133260 0.136204 0.140514 0.142693 0.150140 0.151803 0.155077 0.155535 0.157774 0.159921 0.162405 0.164488 0.167444 0.171219 0.172773 0.177162 0.178366 0.178781 0.191178 0.193887 0.201550 0.210183 0.213756 0.218653 0.231893 0.235800 0.237132 0.241227 0.242378 0.249494 0.253934 0.255239 0.258449 0.262460 0.268422 0.270679 0.275557 0.281218 0.285084 0.289650 0.303627 0.309331 0.310106 0.315920 0.320951 0.326467 0.342300 0.351417 0.355524 0.361271 0.363808 0.372322 0.376088 0.378418 0.383248 0.400093 0.408718 0.412032 0.433744 0.435825 0.452521 0.456773 0.459695 0.474336 0.480603 0.485152 0.490074 0.494467 0.495188 0.506840 0.517543 0.524649 0.531886 0.544678 0.550758 0.560488 0.571385 0.586441 0.605064 0.609445 0.615241 0.630759 0.636818 0.643624 0.647815 0.680243 0.687245 0.699602 0.712527 0.718367 0.735367 0.746999 0.752963 0.781147 0.796569 0.801546 0.808647 0.816246 0.821956 0.828191 0.834101 0.848307 0.852387 0.858259 0.860642 0.871618 0.874502 0.884633 0.893505 0.901491 0.902716 0.916917 0.924891 0.928309 0.935774 0.946865 0.955962 0.963539 0.979273 0.991765 1.007783 1.014348 1.021748 1.048688 1.053071 1.055422 1.066841 1.074127 1.077323 1.085852 1.088668 1.094115 1.103925 1.113021 1.140136 1.144322 1.146977 1.152523 1.166059 1.176603 1.186199 1.197982 1.214579 1.229092 1.236677 1.262242 1.278491 1.321040 1.328216 1.370960 1.430491 1.540249 1.561550 1.617412 1.639788 1.659381 1.664905 1.686151 1.702121 1.750648 1.755223 1.798228 1.815943 1.856208 22.346056 22.357100 22.365726 22.378259 22.393723 22.428712 22.507025 22.526984 22.538225 22.596188 22.599778 22.600791 22.607563 22.615036 22.639804 22.663032 31.489539 41.489847 41.494554 41.502909 41.508539 41.509357 41.520671 41.534749 41.539166 41.543802 41.553003 52.926006 37.169641 29.115198 29.115470 29.114808 29.115844 29.116270 29.117005 29.116963 29.116649 29.116925 29.117641 22.044804 15.958050 15.958021 15.957760 15.957969 15.959247 15.957280 15.957988 15.957071 15.957706 15.956529 15.956347 15.956926 15.954628 15.954636 15.954584 15.954642 3.656238 2.416530 2.447008 2.486140 2.501302 2.515980 2.488040 2.762000 2.800587 2.822648 2.830312 2.126984 1.768912 1.708872 1.635582 1.578708 1.593678 1.582704 1.702703 1.682111 1.778729 1.775152 1.343357 1.822150 1.800668 1.650984 1.769180 1.684222 1.640077 1.540188 1.475493 1.431517 1.506781 2.088086 1.787363 1.583716 1.707105 1.739441 1.692292 1.852145 1.590048 1.392253 1.403804 1.802983 1.848157 1.652200 1.705897 1.455109 1.570639 1.642660 1.403043 1.510564 1.503809 1.386211 1.990016 1.433985 1.916275 1.613041 1.637872 1.644135 1.832976 2.702067 2.068168 2.222478 2.118446 2.239277 2.348466 2.355245 2.442165 2.395329 2.388031 2.337124 2.315294 2.435730 2.417686 2.389880 2.427599 2.220009 2.435120 2.240406 2.263333 2.218433 2.257485 2.155322 2.400779 2.479826 2.270933 2.487306 1.869230 1.982585 1.614378 1.618442 1.809439 1.699116 1.426059 1.479408 1.554996 1.773790 1.659728 1.754096 1.677219 1.315412 1.456187 1.389967 1.583801 1.408355 1.467425 1.425339 1.513170 1.591968 1.377627 1.862726 1.345601 1.366323 1.377578 1.471535 1.356137 1.441227 1.524875 1.792308 1.594318 1.676813 1.917003 2.187576 1.852306 2.000098 1.801925 1.890912 1.839080 1.505500 1.568035 1.370463 1.697822 1.457281 1.443195 1.512345 1.399013 1.523486 1.714072 1.358922 1.574384 1.686746 1.698915 1.743309 1.595063 1.903757 2.059065 1.855994 2.282073 2.018549 2.123358 2.236233 2.228852 2.326792 2.035487 2.278677 2.512557 2.331676 2.420523 2.002602 2.030734 2.021938 1.871932 1.939594 2.173912 2.461800 2.262573 2.992928 2.832811 3.101923 2.822145 2.309921 3.394612 2.163698 2.337776 2.055123 2.112468 2.019044 2.001801 2.023340 2.108510 2.068664 2.367489 2.384463 2.335875 2.556619 2.613341 2.613456 2.552017 2.500021 2.563860 2.627483 2.489055 2.609646 2.613783 2.673991 2.577877 2.612599 2.741728 2.661515 2.786330 2.714001 2.769253 2.747731 2.763470 2.812743 2.788296 2.874977 2.916175 2.929011 2.930860 2.955804 2.834427 2.855748 2.863668 2.944125 2.803112 2.866948 2.971062 2.894300 2.899852 3.027700 2.940183 2.892784 2.961974 2.986044 2.880462 2.685186 2.713413 2.629702 2.738145 2.791147 2.794389 2.703645 2.681002 2.778980 2.803226 2.735383 2.703618 2.878784 2.947952 2.927937 2.747981 2.837380 2.791568 2.838696 2.904858 2.870426 2.897191 3.260696 2.990193 3.061644 3.080770 3.407664 3.754681 3.592706 3.563656 4.942298 5.010372 5.168556 5.238141 5.136081 5.257919 5.126138 5.183774 5.243115 5.306327 6.105107 57.407070 57.406694 57.405840 57.408377 57.403682 57.411578 57.409967 57.382721 57.404924 57.388766 57.388252 57.388749 57.386442 57.386139 57.381060 57.394769 80.073892 105.849632 105.847361 105.845325 105.842554 105.846871 105.844625 105.843709 105.843413 105.844263 105.844910 135.443883 1.521312161574D+03 PT52557S 2017-11-24T08:37:23.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 F O O O O O O O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.182261 -0.252415 -0.252300 -0.278311 -0.241907 -0.244312 -0.195919 -0.237923 -0.228484 -0.207607 -0.222016 -0.400812 -0.132158 -0.141013 -0.155666 -0.060228 -0.041445 -0.410966 0.219420 0.336140 0.340576 0.313657 -0.322747 -0.787050 -0.788105 0.313770 -0.783806 -0.800740 0.291561 0.327082 0.348038 0.260117 0.247479 0.267097 0.246824 0.297131 0.234542 0.213877 0.263998 0.241832 0.270236 0.255514 0.244003 0.270797 0.252841 0.245869 0.274003 0.253327 0.237313 0.301146 0.00000 -18.79741 -18.78020 -18.77999 -18.77552 -18.76941 -18.75171 -14.04693 -10.04962 -10.04851 -10.04606 -10.03936 -10.02934 -10.02040 -9.99511 -9.99358 -9.98916 -9.98602 -9.97439 -9.96850 -9.91989 -9.91748 -9.91327 -9.90620 -1.08864 -1.03399 -1.02878 -1.02076 -1.01384 -0.98089 -0.96528 -0.95410 -0.94738 -0.94332 -0.93756 -0.87103 -0.76784 -0.74981 -0.71210 -0.70594 -0.69979 -0.68569 -0.67988 -0.65482 -0.62401 -0.60282 -0.56812 -0.56251 -0.54910 -0.53856 -0.52231 -0.51119 -0.49150 -0.48786 -0.47071 -0.46406 -0.45577 -0.45343 -0.45208 -0.44718 -0.44319 -0.43813 -0.43325 -0.42548 -0.42487 -0.41951 -0.41903 -0.41684 -0.41217 -0.40903 -0.40123 -0.39076 -0.38046 -0.37695 -0.37312 -0.37093 -0.36960 -0.36639 -0.36093 -0.35744 -0.35430 -0.34727 -0.34600 -0.34023 -0.33674 -0.32737 -0.32566 -0.32115 -0.31507 -0.31079 -0.30738 -0.30423 -0.28500 -0.28199 -0.27502 -0.26539 -0.25296 -0.24675 -0.24455 -0.24411 -0.23883 -0.23137 -0.22243 -0.06493 -0.06358 -0.06078 -0.05276 -0.04074 -0.00203 0.00919 0.02620 0.03899 0.05630 0.06609 0.07198 0.08143 0.08775 0.09213 0.09493 0.10186 0.10602 0.10999 0.11476 0.11726 0.12071 0.12119 0.12351 0.12560 0.13326 0.13620 0.14051 0.14269 0.15014 0.15180 0.15508 0.15554 0.15777 0.15992 0.16241 0.16449 0.16744 0.17122 0.17277 0.17716 0.17837 0.17878 0.19118 0.19389 0.20155 0.21018 0.21376 0.21865 0.23189 0.23580 0.23713 0.24123 0.24238 0.24949 0.25393 0.25524 0.25845 0.26246 0.26842 0.27068 0.27556 0.28122 0.28508 0.28965 0.30363 0.30933 0.31011 0.31592 0.32095 0.32647 0.34230 0.35142 0.35552 0.36127 0.36381 0.37232 0.37609 0.37842 0.38325 0.40009 0.40872 0.41203 0.43374 0.43582 0.45252 0.45677 0.45969 0.47434 0.48060 0.48515 0.49007 0.49447 0.49519 0.50684 0.51754 0.52465 0.53189 0.54468 0.55076 0.56049 0.57139 0.58644 0.60506 0.60945 0.61524 0.63076 0.63682 0.64362 0.64781 0.68024 0.68724 0.69960 0.71253 0.71837 0.73537 0.74700 0.75296 0.78115 0.79657 0.80155 0.80865 0.81625 0.82196 0.82819 0.83410 0.84831 0.85239 0.85826 0.86064 0.87162 0.87450 0.88463 0.89351 0.90149 0.90272 0.91692 0.92489 0.92831 0.93577 0.94687 0.95596 0.96354 0.97927 0.99177 1.00778 1.01435 1.02175 1.04869 1.05307 1.05542 1.06684 1.07413 1.07732 1.08585 1.08867 1.09411 1.10392 1.11302 1.14014 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13100 0.86139 1.02102 0.93146 1.40709 1.38944 1.11076 0.52058 0.49452 0.37408 1.13244 0.85924 0.95114 0.92286 0.95733 1.15266 1.29153 0.16678 0.37225 0.41377 1.13241 0.85924 0.95018 0.91670 1.19066 1.03123 1.19200 0.37162 0.22229 0.38545 1.13241 0.85926 0.94833 0.91761 1.13665 1.09034 1.18687 0.33304 0.30139 0.37599 1.13241 0.85923 0.95332 0.90080 1.20627 1.01786 1.19518 0.41671 0.18960 0.36974 1.13243 0.85926 0.95292 0.90046 1.11645 1.19931 1.09462 0.31069 0.38856 0.29972 1.13254 0.85917 0.97510 0.86089 1.29040 1.04327 1.03960 0.43884 0.36393 0.24283 1.13253 0.85915 0.97532 0.86300 1.07367 1.25382 1.04972 0.36494 0.42620 0.25166 1.13252 0.85916 0.97328 0.87041 1.15207 1.17472 1.05384 0.41115 0.41024 0.21342 1.13255 0.85915 0.97903 0.85563 1.05799 1.26213 1.05443 0.37211 0.43122 0.22229 1.13252 0.85917 0.97204 0.86973 1.14568 1.07024 1.16530 0.37726 0.36962 0.30727 1.15914 0.83114 0.82191 0.72516 0.95306 1.14526 1.02258 0.12267 0.43819 0.17332 1.17440 0.81390 0.73505 0.62419 0.89823 0.76077 0.90204 0.10135 0.02284 0.10589 1.17429 0.81400 0.72951 0.58703 0.77591 0.86886 0.97412 -0.00339 0.01327 0.15165 1.17439 0.81388 0.74040 0.59544 0.83669 0.78119 0.94712 0.04504 0.00462 0.15951 1.17443 0.81394 0.74183 0.57298 0.85243 0.79012 0.91361 0.02547 0.05925 0.10820 1.17451 0.81393 0.75392 0.57224 0.72184 0.80713 0.96158 0.01567 0.03311 0.15331 1.17435 0.81408 0.74100 0.67154 0.89074 0.98568 0.73133 0.10129 0.19605 0.07512 1.17453 0.81418 0.79643 0.23581 0.89125 0.75432 0.84695 0.06744 0.15092 0.07372 1.17471 0.81398 0.81577 0.22897 0.73949 0.83050 0.84542 0.11915 0.05936 0.06277 1.17472 0.81391 0.81790 0.22516 0.76346 0.78677 0.86032 0.09859 0.08727 0.03673 1.17473 0.81396 0.81705 0.23009 0.74490 0.82035 0.84484 0.11870 0.07525 0.05544 1.17451 0.81402 0.76357 0.64135 0.94008 0.95974 0.64652 0.14185 0.18290 0.05254 1.17416 0.81432 0.72657 0.72088 0.94956 0.88701 0.91359 0.21583 0.16888 0.18728 1.17415 0.81433 0.72682 0.72360 0.92113 0.90990 0.92122 0.20416 0.18558 0.19053 1.17473 0.81393 0.81870 0.22031 0.75476 0.73000 0.92504 0.09820 0.10803 0.03034 1.17416 0.81433 0.72736 0.71925 0.92481 0.89596 0.93033 0.20307 0.17181 0.19546 1.17415 0.81434 0.72706 0.72079 0.94651 0.95383 0.85173 0.21099 0.22415 0.13799 0.50609 0.22396 0.50161 0.18362 0.50157 0.17310 0.51066 0.26317 0.50775 0.27034 0.50894 0.24258 0.50333 0.23624 0.47926 0.16333 0.50862 0.24926 0.50859 0.25098 0.50118 0.24207 0.50228 0.24019 0.50492 0.24728 0.50527 0.24760 0.50449 0.25244 0.49738 0.21873 0.50033 0.23924 0.50499 0.24934 0.50234 0.23883 0.50498 0.24542 0.50445 0.25442 0.49759 0.21810 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 F O O O O O O O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.241340 -0.220006 -0.251784 -0.281884 -0.241124 -0.254418 -0.246566 -0.250021 -0.250821 -0.226514 -0.268818 -0.392442 -0.138668 -0.085243 -0.098288 -0.052259 -0.007250 -0.381183 0.194448 0.309879 0.335160 0.304692 -0.317085 -0.758085 -0.771430 0.325971 -0.756528 -0.761536 0.269948 0.314768 0.325331 0.226168 0.221902 0.248480 0.260430 0.357409 0.242122 0.240429 0.256759 0.257525 0.247801 0.247133 0.243077 0.283891 0.260425 0.245670 0.258833 0.249603 0.241125 0.284313 0.00000 1.02785555e-01 -3.93728467e-01 9.06762757e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2613 -1.0008 0.2305 1.0597 -159.6879 -147.3581 -174.2866 4.1856 4.5072 0.1691 0.7563 13.0861 -13.8424 4.1856 4.5072 0.1691 73.5752 -28.0543 27.3011 21.5447 27.0929 67.0160 -58.6102 -26.1982 51.5101 -32.2074 -8446.1931 -4509.5666 -1185.7231 -441.7339 115.3222 -304.3091 272.7218 68.8915 227.4520 -2077.7911 -1654.5095 -1190.7138 7.7257 198.9973 -251.2531 0 -1527.9814407 3.27E-9 1.103E-5 0.5622661,9.7292059,-10.291472,3.1119186,3.3510107,0.1257051 C01 [X(C16H22F1N1O10)] 0.1027856 -0.3937285 0.0906763 @ 0.000008745 0.000006550 0.000012518 0.000000801 -0.000011091 -0.000010585 0.000022281 -0.000013166 -0.000022174 -0.000004912 0.000013373 -0.000003392 -0.000004341 0.000008731 0.000007789 -0.000010272 -0.000007585 0.000010775 0.000008251 0.000013725 0.000038963 0.000014793 -0.000003947 -0.000018933 0.000011292 -0.000011685 -0.000013544 0.000001221 -0.000001986 0.000008674 0.000001712 -0.000005179 0.000004755 0.000015123 0.000021383 0.000000555 -0.000001506 -0.000002442 0.000008574 -0.000001259 0.000002776 0.000003714 -0.000002141 -0.000006674 0.000006020 0.000000494 0.000013528 0.000004645 -0.000012205 -0.000005053 -0.000001582 0.000010551 0.000008465 -0.000001588 -0.000008195 -0.000026279 -0.000059917 -0.000047285 0.000011571 0.000022753 -0.000010690 -0.000000538 0.000018721 -0.000003715 0.000002754 -0.000013631 -0.000018126 -0.000006842 -0.000024109 -0.000027012 0.000005881 0.000006378 -0.000002147 0.000001677 0.000006754 0.000008590 0.000011379 -0.000006492 0.000001925 -0.000004165 0.000004855 -0.000000856 0.000003872 0.000004763 0.000000812 0.000002696 0.000001497 -0.000000677 -0.000002340 -0.000003199 0.000001273 -0.000000887 -0.000001503 -0.000004428 0.000000158 -0.000000151 0.000001721 0.000003982 -0.000000842 -0.000002245 0.000001426 0.000003243 -0.000000554 -0.000000581 0.000002434 0.000001858 -0.000014254 0.000010779 0.000001335 0.000003185 0.000004583 0.000005543 0.000004123 0.000001862 0.000017908 -0.000004584 -0.000007552 0.000007690 -0.000004065 -0.000011378 0.000008630 -0.000001565 -0.000000902 0.000002950 -0.000006025 -0.000000705 -0.000004424 0.000002570 0.000000677 0.000005491 0.000002199 -0.000009006 0.000000772 0.000000289 0.000000823 0.000002551 0.000000468 0.000001522 -0.000000130 0.000001713 0.000002707 0.000004667 -0.000005142 0.000003659 0.000000242 0.000001774 0.000003665 -0.000002103 -0.000004173 0.000002528 385.1703031999998 AuxInfo=1/0/N:28,25,24,27,23,18,26,21,20,22,16,19,14,15,13,17,1,12,11,9,8,10,7,6,4,3,5,2/CRV:7.3,8.3,9.3,10.3,12.3,19.1,20.1,21.1,22.1,23.1/rA:50FOOOOOO1O1O1O1O1NCCCCCCC3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s12s13;s4s13;s2s15;s2s5s14;s6s16;s7s12;s3s8;s4s9;s5s10;s1s19;s20;s21;s6s11;s22;s26;s13;s14;s15;s16;s17;s18;s18;s12;s23;s23;s24;s24;s24;s25;s25;s25;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000215218 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C16H22FNO10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 385.1703031999998 0 1 AuxInfo=1/0/N:28,25,24,27,23,18,26,21,20,22,16,19,14,15,13,17,1,12,11,9,8,10,7,6,4,3,5,2/CRV:7.3,8.3,9.3,10.3,12.3,19.1,20.1,21.1,22.1,23.1/rA:50FOOOOOO1O1O1O1O1NCCCCCCC3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s12s13;s4s13;s2s15;s2s5s14;s6s16;s7s12;s3s8;s4s9;s5s10;s1s19;s20;s21;s6s11;s22;s26;s13;s14;s15;s16;s17;s18;s18;s12;s23;s23;s24;s24;s24;s25;s25;s25;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27751.inp" -scrdir="/scratch/" chk=000215218-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000215218 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 19 16 16 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000362 0.000076 0.085861 0.024495 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.314665e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2937.6482492585 324 760 324 107 107 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.1703031999998 AuxInfo=1/0/N:28,25,24,27,23,18,26,21,20,22,16,19,14,15,13,17,1,12,11,9,8,10,7,6,4,3,5,2/CRV:7.3,8.3,9.3,10.3,12.3,19.1,20.1,21.1,22.1,23.1/rA:50FOOOOOO1O1O1O1O1NCCCCCCC3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s12s13;s4s13;s2s15;s2s5s14;s6s16;s7s12;s3s8;s4s9;s5s10;s1s19;s20;s21;s6s11;s22;s26;s13;s14;s15;s16;s17;s18;s18;s12;s23;s23;s24;s24;s24;s25;s25;s25;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.247063 0.000000 4.916110 4.190655 0.000000 7.083786 3.733223 2.916183 0.000000 4.947222 2.327760 4.885411 5.581344 0.000000 8.807824 3.042345 5.121637 3.395848 5.242988 0.000000 3.648351 4.827750 4.189390 6.475736 3.480858 6.997685 0.000000 3.794247 5.516365 2.338416 4.204699 5.732816 6.993597 4.950284 0.000000 8.355514 4.939245 3.506305 2.342706 6.739785 3.497496 6.935386 5.440049 0.000000 5.846834 3.353797 6.477973 6.496382 2.345712 6.187896 5.577196 6.802583 8.146220 0.000000 10.254414 5.012894 6.044916 3.522538 7.317404 2.339825 8.876637 7.707011 3.343613 8.004274 0.000000 2.644337 3.774071 2.964901 4.918808 2.930777 6.212490 2.351627 3.139454 6.074112 4.477832 7.800606 0.000000 4.784495 2.891523 1.479756 2.445413 3.776446 4.344419 4.163493 2.774090 3.792277 5.122077 5.512110 2.482994 0.000000 4.091544 2.474350 2.473011 3.832293 2.428095 4.754358 2.900797 3.538422 4.935478 4.172472 6.418818 1.461424 1.550927 0.000000 6.276316 2.452264 2.427525 1.481877 4.203406 2.900611 5.205731 4.094056 2.794694 5.410154 3.996523 3.842299 1.535380 2.554265 0.000000 6.699583 1.477767 3.803323 2.439153 3.656545 2.478894 5.700883 5.108528 3.979032 4.356881 3.906498 4.278316 2.525338 2.949836 1.547602 0.000000 4.834512 1.465236 3.816481 4.202772 1.445123 4.405768 3.830366 4.692082 5.599515 2.764313 6.244106 2.499039 2.512640 1.550563 2.906239 2.417239 0.000000 8.219787 2.433651 5.007993 3.003681 4.750651 1.483042 6.968475 6.481254 4.063451 5.233617 2.776146 5.760910 3.915951 4.376837 2.584219 1.526836 3.741851 0.000000 2.475041 4.704661 3.787640 6.087293 3.383094 7.101537 1.265063 4.016911 6.912300 5.158130 8.832228 1.378169 3.653158 2.486097 4.937910 5.421082 3.470025 6.833201 0.000000 4.422005 5.329632 1.409189 3.798111 5.733211 6.441490 4.635232 1.250721 4.539347 7.145070 7.163571 3.246153 2.463076 3.341949 3.632841 4.911919 4.703046 6.186090 3.978089 0.000000 8.097570 4.781069 3.432876 1.416047 6.674760 3.617592 7.192764 4.967213 1.248054 7.785247 3.170316 5.930396 3.479006 4.840196 2.478331 3.563243 5.379370 3.727246 6.956585 4.297197 0.000000 5.539666 3.134055 6.150387 6.550844 1.424402 6.036714 4.631658 6.721929 7.917457 1.245184 8.069307 4.002247 4.925148 3.701963 5.278565 4.416904 2.444314 5.345789 4.431738 6.903041 7.739171 0.000000 1.466039 6.058355 4.832062 7.244251 4.552494 8.557933 2.420459 4.360766 8.185518 5.926983 10.201922 2.452014 4.820318 3.838117 6.236331 6.717204 4.706717 8.184503 1.531096 4.602490 8.143430 5.320314 0.000000 5.306723 6.565729 2.390278 4.745790 6.956529 7.311270 5.265817 2.473155 4.836012 8.551241 7.870152 4.426951 3.771694 4.567951 4.717205 6.142812 6.027428 7.286560 4.821165 1.508824 4.833141 8.205784 5.312379 0.000000 9.077430 6.007527 4.594422 2.396666 7.959411 4.679762 8.562913 5.655175 2.466318 8.819404 3.488236 7.118165 4.668659 6.130803 3.780708 4.643975 6.596290 4.625364 8.215880 5.148448 1.506897 8.925118 9.292275 5.578204 0.000000 9.822925 4.377623 5.667761 3.604228 6.597325 1.409387 8.063952 7.571135 3.122458 7.533871 1.252606 7.261471 5.143904 5.827828 3.624368 3.552974 5.671752 2.466055 8.166864 6.926744 3.320181 7.427000 9.607454 7.613940 4.098577 0.000000 6.208446 4.318497 7.245148 7.871697 2.392251 7.014360 4.902161 7.897546 9.013268 2.474437 9.186982 4.933253 6.156961 4.778793 6.517559 5.719511 3.737657 6.522102 4.973955 8.009078 8.975707 1.507023 5.744528 9.204426 10.237376 8.421452 0.000000 10.488710 5.253679 6.177732 4.626126 7.261171 2.396295 8.303074 8.303898 3.377422 8.496650 2.467624 7.891099 5.916686 6.477060 4.508132 4.690174 6.502024 3.777892 8.607391 7.480840 4.041762 8.201846 10.090954 7.936767 4.888662 1.506894 9.022411 0.000000 4.566171 3.377939 2.111833 2.600570 4.169013 4.971277 4.794446 2.332240 4.421736 5.057168 5.891074 2.705205 1.109265 2.196974 2.176826 2.834645 2.833763 4.252700 4.026669 2.517520 3.816753 5.099644 4.937783 3.985854 4.726379 5.726981 6.447785 6.674046 0.000000 4.654356 2.706790 2.680527 4.223353 2.604328 4.618327 2.446267 4.220641 4.800824 4.731555 6.445832 2.083988 2.192182 1.105526 2.842762 3.361389 2.159766 4.580734 2.546989 3.735157 4.986155 4.019151 4.059048 4.689315 6.401155 5.677788 4.837329 6.081948 3.108752 0.000000 6.764459 2.745633 2.615259 2.127637 4.438176 2.551285 5.099111 4.702960 2.312635 5.960125 3.854891 4.226759 2.186372 2.880959 1.104224 2.194838 3.372722 2.828374 5.093751 3.986255 2.524128 5.632556 6.497754 4.807855 4.000929 3.206488 6.701637 3.764087 3.093774 2.729218 0.000000 6.525849 2.122663 4.140748 2.652398 3.930271 3.410732 6.143697 4.935080 4.652762 4.105463 4.434827 4.376903 2.763612 3.286585 2.184721 1.114518 2.615808 2.144480 5.648840 5.002901 3.971534 4.454149 6.778347 6.356658 4.793793 4.347903 5.886444 5.620767 2.616311 3.980986 3.106899 0.000000 4.708140 2.114808 4.219917 4.338916 2.107817 4.955656 4.553721 4.591244 6.102191 2.369458 6.548417 2.790076 2.821850 2.224980 3.309892 2.650988 1.113307 3.993500 3.926052 4.877068 5.661929 2.548462 4.906116 6.318302 6.700176 6.165184 4.016191 7.171980 2.692718 3.108128 4.040777 2.356659 0.000000 8.590568 2.524616 5.874791 4.052293 4.652872 2.086334 7.305230 7.252508 5.130104 4.801116 3.500185 6.179989 4.663980 4.841290 3.499443 2.154450 3.884368 1.102216 7.202530 7.044275 4.829026 4.987780 8.538531 8.211340 5.680937 3.153055 6.077888 4.364173 4.953616 5.043266 3.733059 2.573256 4.078704 0.000000 8.751289 3.386458 5.347483 2.835340 5.679324 2.116714 7.808370 6.645692 4.040391 5.959319 2.260771 6.403167 4.338865 5.083249 2.978616 2.176859 4.546426 1.103713 7.568148 6.405710 3.459853 6.223135 8.853752 7.479309 4.020001 2.489556 7.476790 3.976775 4.487599 5.399158 3.367350 2.394414 4.612218 1.813594 0.000000 2.136147 4.295438 3.209123 5.024410 3.571629 6.738505 3.233045 2.625651 6.440531 4.646480 8.133051 1.026167 2.721742 2.167249 4.177290 4.589283 2.984013 6.114080 2.063681 3.122046 6.118740 4.415365 2.541389 4.405834 7.148225 7.735361 5.455973 8.489187 2.519549 3.006636 4.759154 4.446651 2.890749 6.550985 6.623329 0.000000 2.085881 6.457516 5.803347 8.088098 4.627047 9.114130 2.746242 5.404445 9.057860 5.850285 10.896119 3.178477 5.646266 4.479058 6.987603 7.292578 5.084412 8.724166 2.168097 5.673346 9.036491 5.179344 1.103419 6.402179 10.223546 10.248260 5.346450 10.721921 5.773584 4.640419 7.229353 7.350672 5.274415 8.957540 9.460296 3.326713 0.000000 2.085661 6.829822 4.993403 7.652709 5.473735 9.111282 2.759168 4.494234 8.369078 6.989802 10.672780 3.170108 5.293710 4.481139 6.724216 7.400688 5.556979 8.852911 2.171742 4.603175 8.409300 6.344569 1.103447 5.002629 9.538575 10.069605 6.725207 10.447321 5.471518 4.562746 6.892456 7.524360 5.828439 9.295198 9.496025 3.268149 1.812191 0.000000 5.178620 6.697936 2.709125 5.379275 6.843142 7.546883 4.668785 3.131932 5.237002 8.642187 8.338583 4.334291 4.103981 4.570439 5.090152 6.492372 6.106666 7.650437 4.419223 2.148837 5.449082 8.146353 4.904793 1.104673 6.363566 7.927153 8.994156 8.098546 4.514334 4.478185 5.007245 6.828436 6.539786 8.524797 7.979436 4.494215 5.952346 4.452666 0.000000 6.324627 6.710735 2.592178 4.431706 7.418676 6.978124 5.943693 3.224054 4.120246 9.037255 7.293712 5.151727 4.010439 5.007866 4.614949 6.128664 6.406149 7.090755 5.626525 2.156825 4.211393 8.704819 6.283240 1.102750 4.870342 7.088763 9.736096 7.323777 4.318958 5.038777 4.581516 6.426669 6.751578 8.087556 7.199370 5.212265 7.357471 6.007857 1.774949 0.000000 5.421950 7.450445 3.334896 5.509067 7.742902 8.288973 5.978539 2.639888 5.747681 9.199221 8.729143 5.043051 4.592742 5.388117 5.614571 6.988846 6.812608 8.166908 5.404536 2.147111 5.621163 8.922701 5.618404 1.099137 6.162441 8.565739 9.938887 8.943520 4.593256 5.621532 5.814867 7.074608 6.977136 9.088806 8.287231 4.834354 6.716151 5.215969 1.799620 1.808008 0.000000 8.704801 6.155907 4.598964 2.488486 7.990580 5.288620 8.641123 5.198175 3.307046 8.664820 4.236078 6.964606 4.601995 6.123526 3.962357 4.757707 6.571565 4.941877 8.137898 4.913271 2.167307 8.880867 9.087600 5.459566 1.100386 4.898899 10.263803 5.842032 4.403205 6.567647 4.441670 4.660861 6.504957 5.953931 4.278410 6.838065 10.033173 9.358501 6.365280 4.883251 5.896649 0.000000 9.641734 6.898033 5.016036 3.301108 8.783030 5.437365 9.052483 6.091351 2.681767 9.791976 4.155067 7.756630 5.369317 6.830620 4.584367 5.600739 7.452007 5.580877 8.761320 5.463426 2.147741 9.826448 9.806685 5.597997 1.100531 4.709289 11.098200 5.221203 5.497979 7.003611 4.635640 5.825956 7.624361 6.650014 5.026409 7.807163 10.780461 9.940679 6.367974 4.736049 6.127765 1.811710 0.000000 9.853803 6.148293 5.443002 2.878300 8.269495 4.426880 9.225808 6.575182 2.957850 8.968443 2.774225 7.784613 5.304853 6.683450 4.190553 4.741084 6.930147 4.376717 8.918201 6.115814 2.123206 9.139124 10.060275 6.630889 1.106189 3.650805 10.447629 4.546920 5.367768 6.942049 4.385673 4.888029 7.014841 5.353790 3.604348 7.847424 10.940724 10.381006 7.378975 5.936026 7.246255 1.790952 1.788276 0.000000 7.064276 4.291389 7.519932 7.976959 2.745617 6.652309 5.263538 8.459300 8.913089 3.099134 8.898377 5.510264 6.450278 5.115870 6.591262 5.742340 4.056391 6.331029 5.541382 8.432678 8.979458 2.141663 6.480470 9.572995 10.279571 8.048644 1.104923 8.536869 6.874838 4.991268 6.630167 6.069096 4.516892 5.809318 7.345116 6.150195 6.134354 7.395184 9.329554 10.007323 10.389153 10.415878 11.122940 10.416087 0.000000 6.715277 5.158343 8.164624 8.689189 3.336336 7.856462 5.833851 8.629057 9.967480 2.656219 9.968126 5.741697 7.021571 5.692338 7.396210 6.491779 4.570563 7.249048 5.800580 8.854009 9.853785 2.147777 6.384782 10.097535 11.054891 9.264859 1.099324 9.937243 7.192248 5.857002 7.663293 6.524356 4.637606 6.709240 8.148403 6.134110 5.880421 7.403257 9.923685 10.666412 10.778460 11.020796 11.955959 11.230598 1.797696 0.000000 5.662548 4.754845 7.092905 8.123034 2.550206 7.480258 4.182909 7.697361 9.140453 3.244816 9.683515 4.605101 6.176970 4.684504 6.724711 6.159805 3.969597 7.095971 4.358054 7.774401 9.179556 2.156090 5.019931 8.869354 10.496231 8.865871 1.102267 9.364360 6.526522 4.635834 6.842209 6.385302 4.357930 6.784994 8.070109 5.188596 4.513045 5.944435 8.550429 9.469617 9.578158 10.527606 11.291950 10.806900 1.775486 1.811219 0.000000 10.463986 5.076753 6.452173 5.215714 6.902186 2.478842 8.000621 8.645460 4.098182 8.213131 3.310944 7.831164 6.117593 6.415521 4.792503 4.824017 6.346693 3.951129 8.430820 7.819981 4.821736 7.809860 9.948453 8.312865 5.827842 2.164310 8.476427 1.100127 6.958423 5.899130 3.965406 5.837806 7.116781 4.335101 4.403052 8.524615 10.488156 10.332963 8.351424 7.792773 9.363550 6.731885 6.204542 5.543029 7.890816 9.397960 8.809867 0.000000 11.547509 6.263566 7.140516 5.406182 8.318663 3.291692 9.395597 9.223040 4.069566 9.453931 2.686313 8.962750 6.917552 7.549660 5.478427 5.622475 7.546658 4.566000 9.697579 8.397377 4.679201 9.209881 11.174403 8.787615 5.255866 2.147980 10.025901 1.100699 7.620072 7.177207 4.794695 6.479157 8.169043 5.087185 4.582020 9.532126 11.817542 11.516157 8.989135 8.094483 9.763576 6.257586 5.477578 4.753504 9.505247 10.913965 10.405295 1.812237 0.000000 10.090181 5.416488 5.569874 4.346137 7.309408 2.896234 7.894490 7.754569 2.635362 8.752563 2.949811 7.553187 5.561230 6.211316 4.278134 4.821287 6.499933 4.215098 8.211079 6.827652 3.553365 8.389337 9.662725 7.119511 4.484639 2.123672 9.227312 1.105991 6.375045 5.760041 3.419308 5.768457 7.212362 4.970269 4.413605 8.153412 10.360356 9.915876 7.251289 6.442302 8.125489 5.485158 4.656479 4.360656 8.812770 10.197508 9.452763 1.790959 1.789255 0.000000 C16H22FNO10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.1703031999998 AuxInfo=1/0/N:28,25,24,27,23,18,26,21,20,22,16,19,14,15,13,17,1,12,11,9,8,10,7,6,4,3,5,2/CRV:7.3,8.3,9.3,10.3,12.3,19.1,20.1,21.1,22.1,23.1/rA:50FOOOOOO1O1O1O1O1NCCCCCCC3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s12s13;s4s13;s2s15;s2s5s14;s6s16;s7s12;s3s8;s4s9;s5s10;s1s19;s20;s21;s6s11;s22;s26;s13;s14;s15;s16;s17;s18;s18;s12;s23;s23;s24;s24;s24;s25;s25;s25;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2185679 0.1248428 0.0903437 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 116094 LenC2= 18697 LenP2D= 56343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 1.18D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 309 309 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1527.33761644364 -1526.87420492263 0.463411521010 -1527.70861395287 -0.834409030243 -1527.84773244612 -0.139118493250 -1527.97206272334 -0.124330277217 -1527.98086181506 -0.008799091723 -1527.98112368442 -0.000261869360 -1527.98129339958 -0.000169715164 -1527.98131453144 -0.000021131853 -1527.98140206478 -0.000087533344 -1527.98140438492 -0.000002320137 -1527.98140255729 0.000001827632 -1527.98140524464 -0.000002687358 -1527.98140533528 -0.000000090633 -1527.98140533803 -0.000000002750 -1527.98140533841 -0.000000000387 -1527.98140533848 -0.000000000064 -1527.98140533849 -0.000000000011 -1527.98140534 18 1.521312404770e+03 -9.459622470194e+03 3.472680410827e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338002 IEndB= 338002 NGot= 939524096 MDV= 939308035 LenX= 939308035 LenY= 939202618 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523268 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.32D-14 1.00D-09 XBig12= 2.94D+02 5.44D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.32D-14 1.00D-09 XBig12= 2.32D+02 2.67D+00. 150 vectors produced by pass 2 Test12= 2.32D-14 1.00D-09 XBig12= 8.42D-01 5.37D-02. 150 vectors produced by pass 3 Test12= 2.32D-14 1.00D-09 XBig12= 5.10D-04 2.33D-03. 115 vectors produced by pass 4 Test12= 2.32D-14 1.00D-09 XBig12= 4.66D-08 1.13D-05. 6 vectors produced by pass 5 Test12= 2.32D-14 1.00D-09 XBig12= 2.92D-12 1.54D-07. 2 vectors produced by pass 6 Test12= 2.32D-14 1.00D-09 XBig12= 1.66D-15 5.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 723 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.738 13.617 207.497 -2.448 0.706 183.791 348.018 21.832 297.479 1.150 -5.571 412.995 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9694.200S 2017-11-24T09:20:11.000+01:00 -24.27056 -18.82385 -18.82202 -18.82157 -18.81360 -18.79741 -18.78021 -18.77998 -18.77551 -18.76943 -18.75171 -14.04694 -10.04961 -10.04851 -10.04606 -10.03935 -10.02934 -10.02040 -9.99510 -9.99357 -9.98916 -9.98601 -9.97440 -9.96849 -9.91989 -9.91749 -9.91327 -9.90620 -1.08864 -1.03399 -1.02877 -1.02076 -1.01384 -0.98089 -0.96528 -0.95409 -0.94738 -0.94332 -0.93756 -0.87103 -0.76784 -0.74981 -0.71210 -0.70594 -0.69979 -0.68568 -0.67988 -0.65482 -0.62401 -0.60282 -0.56812 -0.56251 -0.54910 -0.53856 -0.52231 -0.51118 -0.49150 -0.48786 -0.47071 -0.46406 -0.45576 -0.45343 -0.45208 -0.44719 -0.44319 -0.43813 -0.43325 -0.42548 -0.42487 -0.41951 -0.41903 -0.41684 -0.41217 -0.40903 -0.40124 -0.39076 -0.38046 -0.37695 -0.37312 -0.37093 -0.36960 -0.36639 -0.36093 -0.35745 -0.35430 -0.34727 -0.34600 -0.34023 -0.33674 -0.32738 -0.32566 -0.32115 -0.31507 -0.31079 -0.30738 -0.30423 -0.28500 -0.28199 -0.27501 -0.26538 -0.25296 -0.24675 -0.24455 -0.24410 -0.23884 -0.23137 -0.22243 -0.06492 -0.06359 -0.06078 -0.05276 -0.04074 -0.00203 0.00919 0.02621 0.03900 0.05630 0.06610 0.07197 0.08143 0.08776 0.09213 0.09494 0.10187 0.10602 0.10999 0.11475 0.11725 0.12071 0.12118 0.12352 0.12561 0.13325 0.13622 0.14050 0.14268 0.15014 0.15180 0.15507 0.15554 0.15777 0.15992 0.16240 0.16449 0.16744 0.17121 0.17277 0.17716 0.17836 0.17879 0.19116 0.19388 0.20153 0.21019 0.21376 0.21866 0.23188 0.23579 0.23713 0.24122 0.24238 0.24948 0.25394 0.25524 0.25847 0.26245 0.26841 0.27068 0.27562 0.28124 0.28508 0.28966 0.30371 0.30932 0.31007 0.31597 0.32094 0.32649 0.34228 0.35142 0.35553 0.36124 0.36385 0.37236 0.37610 0.37843 0.38327 0.40015 0.40870 0.41204 0.43374 0.43583 0.45250 0.45676 0.45972 0.47433 0.48061 0.48516 0.49009 0.49445 0.49518 0.50682 0.51756 0.52462 0.53191 0.54470 0.55079 0.56048 0.57137 0.58644 0.60508 0.60945 0.61527 0.63077 0.63683 0.64363 0.64781 0.68023 0.68729 0.69960 0.71253 0.71838 0.73534 0.74697 0.75298 0.78115 0.79655 0.80155 0.80866 0.81624 0.82196 0.82820 0.83409 0.84829 0.85238 0.85825 0.86065 0.87161 0.87452 0.88465 0.89350 0.90151 0.90272 0.91689 0.92490 0.92831 0.93578 0.94686 0.95595 0.96352 0.97928 0.99176 1.00778 1.01436 1.02174 1.04868 1.05307 1.05542 1.06685 1.07415 1.07733 1.08586 1.08868 1.09413 1.10392 1.11302 1.14013 1.14433 1.14698 1.15253 1.16606 1.17660 1.18619 1.19797 1.21457 1.22911 1.23667 1.26224 1.27849 1.32100 1.32822 1.37096 1.43055 1.54027 1.56157 1.61741 1.63978 1.65939 1.66490 1.68616 1.70213 1.75063 1.75522 1.79821 1.81595 1.85621 22.34606 22.35710 22.36573 22.37826 22.39372 22.42871 22.50703 22.52699 22.53823 22.59619 22.59977 22.60079 22.60757 22.61503 22.63981 22.66303 31.48953 41.48984 41.49457 41.50292 41.50854 41.50936 41.52067 41.53475 41.53917 41.54381 41.55300 52.92600 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 F O O O O O O O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.241378 -0.220015 -0.251921 -0.281965 -0.241111 -0.254353 -0.246536 -0.250119 -0.250870 -0.226492 -0.268718 -0.392337 -0.138351 -0.085613 -0.097573 -0.052465 -0.007112 -0.381532 0.194346 0.310179 0.335051 0.304598 -0.316867 -0.758124 -0.771370 0.325958 -0.756516 -0.761558 0.269882 0.314858 0.324952 0.226161 0.221863 0.248524 0.260567 0.357409 0.242068 0.240350 0.256765 0.257533 0.247800 0.247125 0.243077 0.283895 0.260430 0.245674 0.258833 0.249599 0.241096 0.284305 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 F O O O O O O O O O O N C C C C C C C C C C C C C C C C -0.241378 -0.220015 -0.251921 -0.281965 -0.241111 -0.254353 -0.246536 -0.250119 -0.250870 -0.226492 -0.268718 -0.034929 0.131532 0.229244 0.227379 0.173696 0.214751 0.127559 0.194346 0.310179 0.335051 0.304598 0.165551 0.003975 0.002727 0.325958 0.008420 0.013442 0.00000 7.88106461e-03 4.12191495e-01 6.24107334e-02 2.44737511e+02 1.36167991e+01 2.07496712e+02 -2.44832020e+00 7.06363314e-01 1.83790833e+02 -6.8101 -4.4701 -0.0007 -0.0007 -0.0006 3.9807 18.1941 23.1534 30.2961 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1317 23.0024 30.0587 30.5746 41.2574 43.3077 46.0693 57.3287 59.0112 68.2150 70.7341 77.4511 79.6264 91.5153 94.9671 100.1112 108.6784 109.3654 110.1689 128.9113 135.8944 163.2444 186.8321 188.9927 199.5959 213.6838 236.4539 245.7832 261.4188 286.2387 302.5786 319.3838 348.5474 376.5168 394.9104 426.8232 437.6222 463.3505 468.6997 496.4799 512.0525 524.2909 538.4088 560.0338 561.4399 563.5263 568.4319 577.9244 603.9985 607.6971 631.6907 640.5474 655.7689 658.4218 688.4331 790.4094 816.0731 829.3130 846.2726 873.5922 903.8006 923.5061 945.6904 957.2465 958.2346 978.7334 988.4842 998.4105 998.6618 999.1643 1003.0652 1018.2399 1042.9432 1043.8184 1045.9302 1048.1522 1052.7900 1071.0979 1084.1561 1088.8319 1123.7837 1135.5974 1145.5778 1171.1119 1174.6200 1180.2653 1191.0078 1199.1689 1208.8355 1237.0741 1247.6107 1259.7418 1282.1450 1294.7081 1315.5077 1332.8678 1333.6393 1338.8516 1346.0482 1356.2159 1362.3412 1369.6924 1384.7391 1385.5224 1386.1463 1386.8482 1435.9083 1450.5754 1451.7684 1451.8953 1452.0859 1452.5023 1453.9695 1455.9161 1456.8668 1458.6108 1508.1017 1630.3490 1647.8610 1654.0877 1662.8677 1677.0986 2937.0755 2953.3175 3000.1655 3003.8017 3004.7904 3008.6907 3009.3596 3034.1076 3034.5075 3049.9936 3067.0159 3096.6905 3099.1488 3100.7854 3101.6200 3106.0782 3108.8927 3141.6412 3142.2879 3146.1066 3146.3680 3497.6092 6.6705 8.1972 5.0011 8.2143 7.1652 4.9223 5.0329 2.7365 1.4954 3.6718 3.1529 3.5463 1.3459 3.6543 4.7389 4.3258 1.7094 1.0713 1.4478 6.0603 7.6376 9.1814 6.2176 8.6064 6.5536 6.6987 5.2933 5.4987 6.3686 5.6189 2.4662 6.8242 4.1663 3.8664 3.8739 4.9484 3.9654 6.2646 4.9272 4.6531 3.7404 3.7088 3.7311 3.3397 3.2933 3.3547 3.5385 3.8958 4.4238 4.3170 4.7387 3.8242 4.4024 1.3488 4.2279 4.3454 6.3321 5.6123 5.4712 3.9669 7.0498 4.6688 6.3478 5.4840 5.2419 3.1840 3.1404 2.0937 2.1767 2.0015 2.3360 3.6348 1.6739 1.7049 1.7162 1.6475 3.7309 3.7419 3.3039 4.0359 3.4768 2.4985 3.0822 1.0779 2.9990 2.9954 3.0362 1.7534 2.2652 1.6117 1.3727 1.1604 1.3190 1.2407 1.3376 1.3045 1.3422 1.3879 1.3038 1.4070 1.4404 1.3444 1.2373 1.2501 1.2482 1.2475 1.0772 1.0484 1.0573 1.0505 1.0571 1.0610 1.0570 1.0726 1.0533 1.0622 1.9760 8.7081 9.4067 9.3456 10.2152 9.9876 1.0828 1.0832 1.0838 1.0388 1.0386 1.0374 1.0375 1.0559 1.0575 1.0847 1.0848 1.0963 1.0955 1.0932 1.0934 1.1070 1.1096 1.1028 1.1028 1.1015 1.1020 1.0775 0.0013 0.0026 0.0027 0.0045 0.0072 0.0054 0.0063 0.0053 0.0031 0.0101 0.0093 0.0125 0.0050 0.0180 0.0252 0.0255 0.0119 0.0075 0.0104 0.0593 0.0831 0.1442 0.1279 0.1811 0.1538 0.1802 0.1744 0.1957 0.2564 0.2712 0.1330 0.4101 0.2982 0.3229 0.3560 0.5311 0.4474 0.7924 0.6377 0.6758 0.5778 0.6007 0.6373 0.6171 0.6116 0.6277 0.6736 0.7666 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23.5884 10.6235 10.9363 19.5521 15.5043 14.8144 5.6208 4.5096 1.9906 115.5630 5.9168 19.7471 21.1307 40.7473 60.6792 26.0715 27.7957 71.3191 89.3208 57.4862 8.8819 296.2267 231.6159 92.6843 46.4067 70.6695 108.2478 13.5025 13.0898 9.8866 7.1715 17.0608 50.3558 22.0045 55.2667 28.6831 5.2703 23.9030 4.2953 4.7855 48.5059 426.0044 423.7838 97.4532 208.8816 13.5594 28.4124 2.2784 15.6448 24.3848 15.3160 7.6241 5.0081 3.5062 3.4033 6.1272 2.0997 1.1000 76.0624 47.3059 76.5661 62.9073 20.0082 15.8853 16.2885 35.2978 36.6510 21.9554 3.1156 23.1548 13.1147 10.5693 275.4771 182.9014 146.9530 116.0736 231.9616 186.5617 23.9662 20.7374 11.9124 1.7291 0.9968 0.7837 0.4394 15.3413 22.3751 9.5304 5.9916 4.7634 4.5540 7.6729 5.2722 3.9990 8.9089 5.9793 7.6813 8.4071 9.0517 52.0912 9 8 8 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.13 0.24 0.00 -0.01 -0.02 0.01 0.02 -0.11 0.02 -0.02 -0.01 -0.01 0.00 -0.07 -0.02 0.01 0.07 0.09 -0.15 0.07 -0.09 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