Gaussian 09 GINC-KIMIK2030 CBGUSER 000146373 EM64L-G09RevD.01 2-Oct-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 336.18739999999985 0 1 AuxInfo=1/0/N:22,23,21,15,20,19,14,18,17,13,16,12,11,10,9,6,8,7,5,4,2,3,1/rA:45SOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s3;s5s12;s6s13;s2s14;s3s4;s7s16;s8s17;s9s18;s4s19;s10s12;s11s15;s1s20;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s5;s6;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13128.inp" -scrdir="/scratch/" chk=000146373.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 000146373 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 32 16 16 16 16 16 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 23 45 12 15 12 16 16 20 13 38 14 39 17 40 18 41 19 42 21 43 22 44 13 21 14 24 15 25 22 26 17 27 18 28 19 29 20 30 23 31 32 33 34 35 36 37 1.8153 1.352 1.4392 1.4601 1.4271 1.4346 1.4113 1.467 1.426 0.9845 1.416 1.0003 1.4204 0.9912 1.4333 0.9859 1.4343 0.9877 1.4227 0.9909 1.4288 0.981 1.5534 1.547 1.5557 1.1112 1.545 1.1114 1.5355 1.1123 1.5492 1.1101 1.5442 1.1182 1.5452 1.1139 1.5445 1.1161 1.5145 1.1211 1.1064 1.1132 1.1129 1.1066 1.1144 1.1062 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 23 12 12 16 13 14 17 18 19 21 22 2 2 2 3 3 13 5 5 5 12 12 14 6 6 6 13 13 15 2 2 2 14 14 22 3 3 3 4 4 17 7 7 7 16 16 18 8 8 8 17 17 19 9 9 9 18 18 20 4 4 4 19 19 23 10 10 10 12 12 32 11 11 11 15 15 34 1 1 1 20 20 36 1 2 3 4 5 6 7 8 9 10 11 12 12 12 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 45 15 16 20 38 39 40 41 42 43 44 3 13 21 13 21 21 12 14 24 14 24 24 13 15 25 15 25 25 14 22 26 22 26 26 4 17 27 17 27 27 16 18 28 18 28 28 17 19 29 19 29 29 18 20 30 20 30 30 19 23 31 23 31 31 12 32 33 32 33 33 15 34 35 34 35 35 20 36 37 36 37 37 99.4594 111.2224 123.6109 116.6639 110.0646 110.7801 110.4701 109.9835 109.2217 109.8847 110.2422 104.8568 107.4527 107.9748 114.1538 103.3475 118.1702 106.7148 110.42 109.9088 105.214 112.7173 111.6738 110.0516 111.7307 103.6627 104.9193 112.6279 113.9916 105.7897 108.0501 103.9846 113.6998 113.1041 111.4378 112.4938 102.3015 111.1327 111.9162 103.9211 115.3899 109.8333 110.5456 103.4569 110.8394 110.8572 111.082 109.6477 103.6951 108.858 111.5127 111.417 111.397 109.0753 103.0557 109.1676 111.7227 110.2519 113.2548 109.7752 103.0722 106.9286 113.0921 110.7606 112.7325 110.3766 109.7387 103.7668 110.9569 111.3749 110.4007 109.3992 110.6989 103.0147 111.0455 112.631 109.786 109.8128 107.7529 110.491 110.2244 112.0059 106.4189 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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 45 45 45 15 15 15 12 12 12 16 16 16 12 12 12 20 20 20 16 16 16 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 2 2 2 3 3 3 21 21 21 2 2 2 3 3 3 13 13 13 5 5 5 12 12 12 24 24 24 6 6 6 13 13 13 25 25 25 2 2 2 14 14 14 26 26 26 3 3 3 4 4 4 27 27 27 7 7 7 16 16 16 28 28 28 8 8 8 17 17 17 29 29 29 9 9 9 18 18 18 30 30 30 4 4 4 19 19 19 31 31 31 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 12 12 12 15 15 15 12 12 12 16 16 16 16 16 16 20 20 20 13 13 13 14 14 14 17 17 17 18 18 18 19 19 19 21 21 21 22 22 22 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 20 36 37 3 13 21 14 22 26 2 13 21 4 17 27 3 17 27 19 23 31 12 14 24 13 15 25 16 18 28 17 19 29 18 20 30 12 32 33 15 34 35 5 14 24 5 14 24 5 14 24 10 32 33 10 32 33 10 32 33 6 15 25 6 15 25 6 15 25 2 22 26 2 22 26 2 22 26 11 34 35 11 34 35 11 34 35 7 18 28 7 18 28 7 18 28 8 19 29 8 19 29 8 19 29 9 20 30 9 20 30 9 20 30 4 23 31 4 23 31 4 23 31 1 36 37 1 36 37 1 36 37 52.3789 172.4561 -71.6642 135.0864 13.2721 -115.2097 -22.8782 99.2273 -142.2628 -83.2902 34.034 163.6884 59.4154 179.6655 -56.639 57.6757 -56.8537 177.9847 56.5801 177.3346 -63.6299 -165.9844 80.1763 -43.4634 -65.5251 50.6115 173.7962 -53.5864 69.0326 -171.977 -54.0784 -173.2727 68.0395 62.1502 -179.0208 -58.3776 -50.4577 72.133 -169.8839 -75.1677 47.5193 164.8253 -115.5683 1.7665 123.6899 128.6111 -114.0541 7.8692 6.7974 124.1322 -113.9444 10.8945 -110.9797 125.6018 121.628 -0.2462 -123.6648 -111.2067 126.9191 3.5005 -139.7131 99.9467 -24.5905 105.4973 -14.8429 -139.3801 -17.1005 -137.4407 98.0221 -96.5274 145.0621 16.656 22.6928 -95.7177 135.8762 146.3623 27.9518 -100.4544 95.4488 -27.0315 -150.6301 -147.4474 90.0723 -33.5262 -18.1933 -140.6736 95.7278 53.4897 -68.9553 167.2028 174.1408 51.6957 -72.1462 -67.3041 170.2508 46.409 73.878 -171.858 -46.6994 -164.0923 -49.8283 75.3303 -40.3792 73.8848 -160.9566 -77.6838 169.0463 42.1764 164.409 51.1391 -75.7308 39.2393 -74.0306 159.0994 -168.8627 76.6441 -51.0097 -51.8933 -166.3865 65.9597 73.33 -41.1632 -168.817 -48.1196 -166.6824 75.0368 70.3431 -48.2196 -166.5004 -163.0419 78.3953 -39.8854 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|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-06 270 270 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 45 45 45 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= 17391 NPrTT= 87284 LenC2= 15506 LenP2D= 48666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.62D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00230 0.00292 0.00430 0.00523 0.00537 0.00564 0.00876 0.00920 0.01140 0.01232 0.01248 0.01337 0.01407 0.01573 0.01754 0.02137 0.02919 0.03128 0.03689 0.03872 0.04214 0.04361 0.04528 0.04640 0.04652 0.04880 0.05038 0.05089 0.05192 0.05351 0.05438 0.05592 0.05785 0.05803 0.05916 0.06020 0.06158 0.06205 0.06393 0.06565 0.06940 0.07016 0.07135 0.07473 0.07679 0.07964 0.08451 0.08984 0.09199 0.10603 0.11100 0.11148 0.11397 0.11648 0.11898 0.13113 0.13371 0.13789 0.13986 0.14563 0.15022 0.15291 0.15972 0.15979 0.16016 0.16042 0.16318 0.16729 0.17409 0.17905 0.18556 0.19117 0.19573 0.20465 0.20816 0.21861 0.23005 0.24026 0.24184 0.25152 0.25285 0.25669 0.26351 0.26795 0.27058 0.27413 0.27472 0.28026 0.28612 0.29447 0.30846 0.31110 0.31660 0.31869 0.31986 0.32154 0.32212 0.32284 0.32362 0.32449 0.32496 0.32617 0.32804 0.32976 0.32993 0.33144 0.34390 0.35199 0.37645 0.38013 0.40295 0.40445 0.40518 0.41121 0.41572 0.41797 0.43293 0.43921 0.45970 0.48592 0.48890 0.49369 0.49950 0.50230 0.50517 0.50856 0.52382 0.89398 RFO step: Lambda=-2.24646775D-07. 1 2 3 0.00085583 0.00000109 0.00000000 0.00000089 0.00000011 0.00000011 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 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 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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 3.57655 2.61608 2.77628 2.83151 2.78843 2.78218 2.74441 2.83125 2.76960 1.87035 2.75200 1.90587 2.77273 1.87951 2.76998 1.87525 2.76777 1.87396 2.77452 1.87348 2.74718 1.89580 2.97467 2.95566 2.96401 2.08980 2.91473 2.08457 2.92997 2.08218 2.91554 2.08677 2.90922 2.08439 2.89756 2.10054 2.90782 2.09797 2.88498 2.09259 2.09012 2.07218 2.09781 2.08765 2.08121 2.08167 1.67711 1.90065 2.10835 2.02821 1.90464 1.91634 1.86597 1.88474 1.87318 1.90161 1.86728 1.86231 1.84527 1.91012 1.99789 1.81354 2.02861 1.89215 1.98317 1.91738 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1.89967 1.93799 1.97399 1.84090 1.79769 1.94560 1.97090 1.78630 1.93922 1.83202 1.99287 1.96379 1.93733 2.00192 1.82139 1.93340 1.94054 1.81884 1.95156 1.95061 1.93231 1.83497 1.92666 1.90350 1.91334 1.93089 1.85594 1.92396 1.93448 1.90801 1.91010 1.93739 1.84594 1.93379 1.92811 1.89974 1.91871 1.91254 1.86652 1.88085 1.98944 1.91252 1.89862 1.95977 1.92953 1.84304 1.89284 1.92524 1.91310 1.95488 1.94578 1.85593 1.92094 1.89312 1.89026 2.00241 1.82882 1.89629 1.89045 1.93379 1.90779 1.17742 -3.03504 -0.99749 2.47488 0.34133 -1.85610 -0.64586 1.48829 -2.69951 -1.29818 0.73651 2.96718 1.01694 -3.13881 -1.03584 1.11592 -0.94532 -3.05049 0.95653 3.12101 -1.12343 -3.02602 1.23980 -0.89288 -1.10634 0.90464 3.06681 -0.79306 1.36250 -2.85574 -0.87174 -2.97362 1.24073 0.95678 3.04851 -1.15617 -0.89508 1.22138 -2.99393 -1.21202 0.94919 3.00597 -2.02389 0.09568 2.14506 2.21478 -1.94884 0.10054 0.09866 2.21823 -2.01557 -0.20094 -2.33831 1.84958 1.78306 -0.35431 -2.44960 -2.28889 1.85693 -0.23836 -2.58148 1.58378 -0.53434 1.64345 -0.47448 -2.59259 -0.43903 -2.55696 1.60811 -1.42007 2.76590 0.53722 0.67323 -1.42399 2.63052 2.77407 0.67685 -1.55182 0.79512 -1.37993 2.83810 2.80448 0.62942 -1.43573 -1.23655 2.87158 0.80643 0.91382 -1.24493 2.93510 3.08122 0.92247 -1.18068 -1.17695 2.94748 0.84433 1.09125 -3.13759 -1.03065 -3.02264 -0.96829 1.13865 -0.92539 1.12896 -3.04729 -1.14655 3.09460 0.98633 3.03708 0.99505 -1.11323 0.93138 -1.11065 3.06426 -3.04723 1.14523 -0.98689 -0.94942 -3.04015 1.11092 1.14751 -0.94322 -3.07534 -1.05250 -3.08825 1.10251 1.06398 -0.97177 -3.06420 -3.07947 1.16797 -0.92446 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000019 0.005435 0.000856 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.886207e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 23 45 12 15 12 16 16 20 13 38 14 39 17 40 18 41 19 42 21 43 22 44 13 21 14 24 15 25 22 26 17 27 18 28 19 29 20 30 23 31 32 33 34 35 36 37 1.8926 1.3844 1.4691 1.4984 1.4756 1.4723 1.4523 1.4982 1.4656 0.9897 1.4563 1.0085 1.4673 0.9946 1.4658 0.9923 1.4646 0.9917 1.4682 0.9914 1.4537 1.0032 1.5741 1.5641 1.5685 1.1059 1.5424 1.1031 1.5505 1.1018 1.5428 1.1043 1.5395 1.103 1.5333 1.1116 1.5388 1.1102 1.5267 1.1074 1.106 1.0965 1.1101 1.1047 1.1013 1.1016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 23 12 12 16 13 14 17 18 19 21 22 2 2 2 3 3 13 5 5 5 12 12 14 6 6 6 13 13 15 2 2 2 14 14 22 3 3 3 4 4 17 7 7 7 16 16 18 8 8 8 17 17 19 9 9 9 18 18 20 4 4 4 19 19 23 10 10 10 12 12 32 11 11 11 15 15 34 1 1 1 20 20 36 1 2 3 4 5 6 7 8 9 10 11 12 12 12 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 45 15 16 20 38 39 40 41 42 43 44 3 13 21 13 21 21 12 14 24 14 24 24 13 15 25 15 25 25 14 22 26 22 26 26 4 17 27 17 27 27 16 18 28 18 28 28 17 19 29 19 29 29 18 20 30 20 30 30 19 23 31 23 31 31 12 32 33 32 33 33 15 34 35 34 35 35 20 36 37 36 37 37 96.0915 108.8994 120.7993 116.2081 109.1279 109.798 106.9123 107.9876 107.3255 108.954 106.9873 106.7023 105.726 109.442 114.4709 103.908 116.2307 108.4121 113.6273 109.858 104.4072 111.6228 108.843 111.0383 113.1001 105.4727 103.0006 111.4711 112.9317 102.3447 111.1099 104.9693 114.1991 112.5234 110.9787 114.6962 104.3563 110.7835 111.1892 104.2087 111.8143 111.7567 110.7124 105.1339 110.3913 109.0612 109.6339 110.6341 106.3393 110.2304 110.8302 109.3221 109.4476 111.0065 105.7656 110.7941 110.4708 108.8506 109.9321 109.5765 106.9379 107.7712 113.9811 109.5853 108.786 112.2895 110.5418 105.6138 108.4579 110.3161 109.5908 111.9956 111.497 106.3336 110.0643 108.4772 108.2937 114.7109 104.7936 108.648 108.3162 110.8002 109.3166 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 45 45 45 15 15 15 12 12 12 16 16 16 12 12 12 20 20 20 16 16 16 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 2 2 2 3 3 3 21 21 21 2 2 2 3 3 3 13 13 13 5 5 5 12 12 12 24 24 24 6 6 6 13 13 13 25 25 25 2 2 2 14 14 14 26 26 26 3 3 3 4 4 4 27 27 27 7 7 7 16 16 16 28 28 28 8 8 8 17 17 17 29 29 29 9 9 9 18 18 18 30 30 30 4 4 4 19 19 19 31 31 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 12 12 12 15 15 15 12 12 12 16 16 16 16 16 16 20 20 20 13 13 13 14 14 14 17 17 17 18 18 18 19 19 19 21 21 21 22 22 22 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 20 36 37 3 13 21 14 22 26 2 13 21 4 17 27 3 17 27 19 23 31 12 14 24 13 15 25 16 18 28 17 19 29 18 20 30 12 32 33 15 34 35 5 14 24 5 14 24 5 14 24 10 32 33 10 32 33 10 32 33 6 15 25 6 15 25 6 15 25 2 22 26 2 22 26 2 22 26 11 34 35 11 34 35 11 34 35 7 18 28 7 18 28 7 18 28 8 19 29 8 19 29 8 19 29 9 20 30 9 20 30 9 20 30 4 23 31 4 23 31 4 23 31 1 36 37 1 36 37 1 36 67.4381 -173.9203 -57.1632 141.8402 19.5787 -106.3184 -37.027 85.2686 -154.6996 -74.4003 42.1808 169.9854 58.2727 -179.8326 -59.3408 63.937 -54.1606 -174.7761 54.8142 178.8171 -64.3676 -173.3263 71.0883 -51.1072 -63.3804 51.8398 175.7296 -45.436 78.067 -163.6129 -49.9058 -170.3274 71.1303 54.7284 174.5752 -66.3385 -51.0322 70.2338 -171.3086 -69.47 54.3621 172.1995 -115.975 5.4674 122.8889 126.8833 -111.6743 5.7472 5.6417 127.0841 -115.4944 -11.635 -134.0885 105.8779 102.0301 -20.4234 -140.4571 -131.2617 106.2849 -13.7488 -147.9127 90.7402 -30.6267 94.1618 -27.1852 -148.5521 -25.1572 -146.5042 92.1289 -81.3494 158.4816 30.7989 38.5865 -81.5826 150.7348 158.956 38.787 -88.8957 45.5241 -79.1071 162.5741 160.6588 36.0276 -82.2912 -70.8718 164.497 46.1782 52.3557 -71.3285 168.1602 176.5337 52.8495 -67.6618 -67.4441 168.8717 48.3604 62.5319 -179.7645 -59.0411 -173.182 -55.4784 65.245 -53.0143 64.6893 -174.5874 -65.6787 177.32 56.5255 174.0264 57.0251 -63.7694 53.3774 -63.6239 175.5816 -174.6178 65.6059 -56.56 -54.42 -174.1962 63.6378 65.7274 -54.0488 -176.2147 -60.271 -176.9128 63.1875 60.9822 -55.6596 -175.5593 -176.4134 66.9448 -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|-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 0 336.18739999999985 AuxInfo=1/0/N:22,23,21,15,20,19,14,18,17,13,16,12,11,10,9,6,8,7,5,4,2,3,1/rA:45SOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s3;s5s12;s6s13;s2s14;s3s4;s7s16;s8s17;s9s18;s4s19;s10s12;s11s15;s1s20;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s5;s6;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.202692 0.000000 5.124536 2.271784 0.000000 2.785667 2.991022 2.366282 0.000000 7.179949 3.332477 3.502844 4.744637 0.000000 4.213119 3.194990 3.859935 2.926815 3.565380 0.000000 5.926597 4.878476 2.642307 3.677345 5.519012 5.890393 0.000000 5.177451 5.780661 4.246626 4.110591 7.713588 7.009266 2.994651 0.000000 4.123855 4.605882 4.325243 3.638078 7.518361 6.167517 4.832228 2.917032 0.000000 7.609594 2.499972 3.357773 5.167176 3.529861 5.325629 5.539338 6.866210 6.090412 0.000000 6.982833 3.187930 5.451319 5.688915 4.993020 4.627011 8.061208 8.633867 6.697958 3.899244 0.000000 5.671418 1.439173 1.427083 3.029604 2.391791 3.328451 3.984463 5.603865 5.185509 2.439281 4.346217 0.000000 5.761551 2.413586 2.502789 3.338861 1.425952 2.436335 4.706272 6.600496 6.294076 3.560928 4.655845 1.553432 0.000000 5.273470 2.397170 3.467412 3.435101 2.449812 1.415952 5.844572 7.231479 6.352148 4.130724 3.735577 2.470186 1.555719 0.000000 5.278765 1.460088 3.443841 3.535388 3.272786 2.451886 6.042394 6.970264 5.588155 3.369379 2.420112 2.392569 2.458621 1.544969 0.000000 4.067131 3.111835 1.434639 1.411325 4.204264 3.535988 2.431163 3.784134 4.141715 4.730592 6.193783 2.522177 2.965042 3.691520 3.965263 0.000000 4.523474 4.286418 2.324892 2.454359 5.514478 5.039715 1.420391 2.434638 3.782906 5.552261 7.411753 3.718538 4.407827 5.226612 5.347907 1.549164 0.000000 4.505549 4.355440 2.893940 2.889102 6.377161 5.713808 2.437577 1.433299 2.427598 5.573514 7.268120 4.207351 5.238534 5.838162 5.550215 2.546902 1.544244 0.000000 3.284285 4.212805 3.471878 2.463923 6.715007 5.262979 3.798622 2.343182 1.434290 5.938615 6.744689 4.509883 5.418612 5.598462 5.162153 2.926361 2.553855 1.545151 0.000000 2.730012 3.018142 2.910998 1.466995 5.639482 3.854126 4.226732 3.735524 2.333172 5.155020 5.413606 3.554540 4.288295 4.193219 3.729037 2.449924 2.955512 2.557287 1.544548 0.000000 7.113708 2.416333 2.334352 4.442840 2.698743 4.773876 4.390566 6.185901 5.936645 1.422707 4.728403 1.547027 2.659982 3.695674 3.420911 3.713941 4.546569 4.894360 5.475146 4.763471 0.000000 6.739176 2.424679 4.530418 5.032506 3.572134 3.735770 7.171205 8.188240 6.684469 3.141277 1.428847 3.255069 3.350423 2.579124 1.535529 5.320284 6.645680 6.768088 6.459478 5.097095 3.682268 0.000000 1.815335 3.846502 4.265619 2.334711 6.454923 3.879084 5.625227 4.859774 3.009654 6.200342 5.483633 4.641052 5.075794 4.530257 4.055571 3.667715 4.275390 3.903208 2.552320 1.514515 5.957671 5.405360 0.000000 5.484824 3.213271 2.586293 3.108314 2.085014 2.494046 4.254340 6.323310 6.400961 4.480946 5.662261 2.231862 1.111215 2.220807 3.339774 2.571652 3.969651 5.062645 5.326691 4.337674 3.377137 4.402591 5.133852 0.000000 6.128878 3.333571 4.482174 4.497213 2.549447 1.995909 6.814781 8.331279 7.431892 4.688264 3.883754 3.369085 2.232946 1.111432 2.240220 4.730187 6.272097 6.941234 6.698819 5.271311 4.356519 2.705381 5.475543 2.853846 0.000000 4.613941 2.038158 3.962992 3.433170 4.319184 2.544962 6.433978 6.913894 5.179991 4.207523 2.465226 3.212006 3.344925 2.229999 1.112326 4.226462 5.529479 5.551171 4.861186 3.358043 4.339781 2.200827 3.308995 4.041225 2.894144 0.000000 4.397194 3.651733 2.106829 1.994466 3.851463 3.249030 2.835883 4.644596 5.196587 5.209630 6.591208 2.832101 2.689635 3.524727 4.220989 1.110058 2.259831 3.545339 3.916506 3.341126 4.051514 5.563361 4.317280 1.920305 4.425508 4.583538 0.000000 4.344835 5.196057 3.314939 2.843980 6.222314 5.392416 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5.891655 3.920438 5.917014 5.393686 4.616241 5.046527 4.192410 3.724315 4.084815 4.955833 4.698354 3.520238 2.176825 5.909112 5.093420 1.101573 5.281285 5.018833 2.989404 4.629166 5.219471 4.890116 3.819443 2.455983 6.470204 6.623899 5.905309 5.412449 1.796943 0.000000 8.195185 4.206065 4.360246 5.441781 0.989746 3.862325 6.205979 8.512469 8.701991 4.864848 5.040044 3.333210 2.019469 2.813850 3.797043 4.876667 6.184920 7.215996 7.618631 6.587065 3.712116 3.854677 7.352783 2.329091 2.592150 4.786929 4.329639 6.726061 7.010602 8.101179 6.340230 4.262581 3.091240 3.029092 4.338533 8.280570 6.891143 0.000000 3.786241 2.715716 3.181147 1.766734 4.126872 1.008545 5.043037 5.959726 5.274574 5.226649 5.075064 3.016490 2.715302 2.032955 2.650335 2.568094 3.980582 4.604885 4.177444 2.882819 4.571093 4.163030 3.157661 2.679586 2.901726 2.676644 2.497271 4.237864 4.838333 4.419361 3.178363 5.112438 5.033170 4.522600 4.606893 4.214959 2.781062 4.433001 0.000000 6.724792 4.567082 2.231281 3.898284 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9.103424 3.493023 4.880999 9.386148 6.096192 5.277105 3.401883 0.000000 7.217521 2.464006 3.067432 4.687713 4.509941 5.458513 5.287066 5.984886 5.351389 0.991400 3.203946 2.635848 4.103267 4.630829 3.665920 4.372458 5.050298 4.779792 5.147971 4.459964 2.020915 3.788303 5.488910 4.862114 5.481650 4.225022 5.111644 6.107166 3.861878 6.192171 3.449589 2.457676 2.881141 3.939809 4.837102 5.749930 5.357650 5.491839 5.048881 4.508848 6.161040 5.954378 0.000000 7.766752 2.552190 4.367644 5.495471 4.102355 5.148702 7.004097 7.910495 6.863923 1.917991 1.003216 3.199980 4.016904 4.000899 2.727145 5.498371 6.605975 6.558923 6.599736 5.473552 2.826061 1.992986 6.060099 5.070070 4.497992 3.273279 5.966998 7.549174 5.822308 7.543391 4.523948 3.819424 2.968695 2.338964 2.879820 6.413256 5.508289 4.952764 5.105314 6.263113 8.174011 7.644621 2.282671 0.000000 1.384370 5.095307 5.150393 2.704577 6.942319 3.513143 5.981140 5.782068 4.784755 7.574844 7.441917 5.563318 5.507091 4.837934 5.213264 3.965961 4.591435 4.861019 3.816375 3.086040 7.079619 6.746214 2.460611 5.200217 5.532968 4.771203 4.052730 4.276931 5.554271 3.382214 4.034481 7.424559 7.726104 7.288608 7.044189 3.365960 2.673328 7.179307 2.864211 6.371508 6.470230 5.480540 7.120329 7.499477 0.000000 0.3228074 0.1747665 0.1488391 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= 270 270 270 270 271 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 17391 NPrTT= 87284 LenC2= 15377 LenP2D= 48023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.86D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 268 268 269 269 269 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1618.73625246944 -1618.76317294487 -0.026920475422 -1619.12494419953 -0.361771254666 -1619.13542276690 -0.010478567363 -1619.14288446043 -0.007461693534 -1619.14325612298 -0.000371662549 -1619.14327061515 -0.000014492172 -1619.14327373157 -0.000003116420 -1619.14320954262 0.000064188956 -1619.14321022049 -0.000000677878 -1619.14321015123 0.000000069261 -1619.14321036581 -0.000000214581 -1619.14321037179 -0.000000005974 -1619.14321037214 -0.000000000354 -1619.14321037223 -0.000000000089 -1619.14321037226 -0.000000000030 -1619.14321037 16 1.614001429408e+03 -8.962172771114e+03 3.154288014795e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.46047420e-01 1.43145287e+00 3.37834218e-02 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 16 8 8 8 8 8 8 8 8 8 8 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 -0.022325297 -0.028049161 -0.027886561 -0.009691686 -0.009698091 0.002979366 -0.016729163 0.021739376 0.007172515 0.013391812 -0.006344862 -0.010449894 0.016831314 0.020275442 0.005887094 -0.015286857 -0.017152130 -0.027874511 -0.007976411 0.032212355 0.005071700 -0.024427078 0.002162455 0.000379983 -0.007280464 -0.015577040 0.019909293 0.009056971 -0.006843479 0.028241565 0.004651721 -0.024853687 0.015974679 -0.006413510 0.005862978 -0.002314736 0.004305842 -0.003840150 0.005192384 -0.001758539 -0.000194415 0.000102403 0.015486299 0.001952311 0.002451073 -0.003595782 0.007196445 -0.005405103 0.004427658 -0.009454397 -0.011301078 0.008885079 -0.008869059 -0.014374432 0.008726032 0.005732315 0.003362383 -0.004208240 0.004449244 0.009389586 0.014175930 0.018991013 -0.000021681 0.011208123 0.004279854 -0.005924103 0.006906070 -0.012432299 0.022836213 0.000444516 -0.005925254 0.001848193 -0.005028936 0.003289648 0.007000910 0.010964427 0.002398632 -0.002348612 -0.007613499 0.003306657 0.000931678 0.004904738 -0.007131009 0.008023353 0.007325501 -0.003445183 -0.004529707 0.007713701 0.007132609 -0.002011070 -0.009297236 -0.004521666 -0.006433225 -0.002698801 0.000290062 -0.006711161 -0.010155880 -0.003632839 -0.002572103 0.000350800 0.000820620 -0.007712915 -0.003528332 0.003058811 -0.003055392 0.001967971 0.006489091 -0.005237160 -0.000457158 0.002865400 -0.000141097 0.003625524 0.000430473 -0.001966837 0.000639246 0.003125493 0.000313973 0.002453571 -0.003426234 -0.000821962 -0.000981803 0.004296378 0.000890588 -0.001789181 0.000436596 0.000093247 -0.000045532 0.000591012 -0.002157842 -0.005112260 -0.000503339 0.005218953 0.007958799 0.008509023 -0.002019951 0.032212355 0.010145863 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1619.18953898822 -1619.18955134204 -0.000012353819 -1619.18955108509 0.000000256947 -1619.18955157447 -0.000000489374 -1619.18955158342 -0.000000008957 -1619.18955158784 -0.000000004420 -1619.18955158796 -0.000000000119 -1619.18955158805 -0.000000000088 -1619.18955159 8 1.612761764221e+03 -8.865569931775e+03 3.106586722630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.082095 -18.820656 -18.820174 -18.804989 -18.797504 -18.791893 -18.791649 -18.780181 -18.772776 -18.763539 -18.738490 -10.043550 -10.040596 -9.993934 -9.985046 -9.980767 -9.978091 -9.972544 -9.968623 -9.968154 -9.966565 -9.944189 -9.939911 -7.684013 -5.707219 -5.702667 -5.692499 -1.025256 -0.990054 -0.971131 -0.967587 -0.957032 -0.952279 -0.946652 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|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 0.74103 1.22739 0.97705 1.00948 1.07158 0.88100 1.80133 1.80568 1.78919 0.21074 0.21008 0.21278 0.73501 0.79003 0.57724 0.73000 0.86106 0.39345 1.13243 0.85927 0.94562 0.92586 1.12308 0.98879 1.29013 0.34649 0.21289 0.45370 1.13237 0.85931 0.93769 0.92627 1.02895 1.27752 1.11373 0.27284 0.47753 0.30073 1.13236 0.85940 0.93618 0.92371 1.24601 0.97592 1.19870 0.47039 0.18042 0.39426 1.13233 0.85944 0.94182 0.92776 1.08816 1.22314 1.13070 0.32939 0.44430 0.39083 1.13231 0.85947 0.94099 0.91270 1.03970 1.28836 1.12044 0.23791 0.50871 0.41106 1.13236 0.85944 0.94568 0.92343 1.22589 1.03286 1.17593 0.43227 0.33361 0.37731 1.13233 0.85949 0.94155 0.92395 1.03195 1.05978 1.35208 0.34268 0.28879 0.52734 1.13233 0.85948 0.94206 0.92873 1.06220 1.20127 1.17875 0.28548 0.45925 0.41421 1.13234 0.85952 0.94489 0.90859 1.14122 1.16295 1.13694 0.36365 0.38202 0.40469 1.13233 0.85950 0.94389 0.90636 1.23154 1.20552 1.00609 0.44036 0.43644 0.28872 1.17464 0.81378 0.76404 0.43183 0.74141 0.76290 0.92086 0.01124 0.00243 0.04458 1.17445 0.81395 0.74041 0.61014 0.79092 0.84936 0.90460 0.06653 0.10434 0.17531 1.17445 0.81404 0.74364 0.54595 0.88150 0.84396 0.82309 0.22517 0.03220 0.08742 1.17451 0.81391 0.75240 0.55445 0.75863 0.92410 0.85030 0.04965 0.16106 0.06763 1.17458 0.81386 0.76155 0.54473 0.91053 0.74971 0.81704 0.09789 0.07998 0.11549 1.17441 0.81395 0.74018 0.57651 0.89255 0.73187 0.93806 0.13372 0.02446 0.19599 1.17441 0.81399 0.74031 0.54159 0.73305 0.89435 0.93408 0.01137 0.12530 0.17541 1.17439 0.81399 0.74073 0.55237 0.87154 0.83219 0.86055 0.11299 0.04256 0.05502 1.17447 0.81391 0.74868 0.53591 0.85385 0.81855 0.86528 0.03635 -0.02596 0.14791 1.17438 0.81414 0.74252 0.64709 1.01289 0.84432 0.74095 0.26474 0.09231 0.07275 1.17438 0.81422 0.73885 0.62678 0.89676 0.95734 0.74377 0.13895 0.21048 0.06453 1.17431 0.81415 0.71134 0.83728 0.94488 0.89465 0.81132 0.28673 0.16522 0.14346 0.51528 0.22485 0.51527 0.23353 0.51419 0.22246 0.51651 0.23316 0.51265 0.20718 0.51129 0.25428 0.50786 0.24751 0.50796 0.22467 0.51204 0.26800 0.50966 0.20212 0.51308 0.26829 0.51464 0.26358 0.50317 0.18334 0.50909 0.21010 0.48307 0.15431 0.46122 0.13885 0.47780 0.16561 0.47794 0.15577 0.47865 0.15142 0.48140 0.15013 0.46530 0.16405 0.49258 0.39239 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 S O O O O O O O O O O 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 -0.024116 -0.278272 -0.326924 -0.317348 -0.467882 -0.451655 -0.438778 -0.459941 -0.463773 -0.436817 -0.450764 0.332291 -0.230017 -0.171414 -0.106646 -0.065374 -0.221690 -0.143856 -0.056327 0.031052 -0.406097 -0.366057 -0.783335 0.259877 0.251195 0.263347 0.250331 0.280170 0.234422 0.244633 0.267372 0.219961 0.288224 0.218625 0.221776 0.313489 0.280807 0.362622 0.399929 0.356591 0.366291 0.369932 0.368468 0.370645 0.115032 0.00000 2.45296304e-01 1.74387879e+00 -5.92770905e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6235 4.4325 -1.5067 4.7229 -148.2124 -152.0570 -158.6365 3.9846 -19.9476 -2.1520 4.7562 0.9116 -5.6678 3.9846 -19.9476 -2.1520 85.7649 140.7579 25.9748 42.5141 86.3773 -27.0347 -29.3612 75.9400 31.6190 4.0469 -5260.2833 -2740.6561 -2085.0533 -198.2979 -868.3299 -308.1237 -424.3552 -631.7104 -417.8277 -1359.1683 -1402.9460 -861.3527 -125.7406 -321.7831 -59.9812 0 -1619.1895516 5.928E-9 3.221E-5 3.5361286,0.6777611,-4.2138897,2.9624744,-14.8305301,-1.5999621 C01 [X(C12H22O10S1)] 0.2452963 1.7438788 -0.5927709 @ -0.000006004 -0.000035741 -0.000000154 0.000032827 0.000105987 0.000002118 -0.000057167 0.000057986 -0.000059482 0.000023062 0.000001786 0.000010427 0.000010141 0.000007643 -0.000001922 0.000012706 -0.000014771 -0.000022806 0.000008253 -0.000021592 0.000006563 0.000007813 0.000013962 -0.000029421 0.000004931 0.000048396 0.000033186 0.000010275 -0.000057206 -0.000072217 0.000087998 0.000045346 -0.000065450 0.000042493 -0.000164865 0.000011896 -0.000002688 -0.000015384 -0.000014380 0.000013656 0.000042069 -0.000036471 0.000013588 -0.000066440 0.000017705 -0.000001184 -0.000022872 0.000017406 0.000001035 0.000054385 -0.000007070 -0.000009359 0.000004769 -0.000004817 0.000007713 -0.000040262 0.000023443 -0.000021814 -0.000020743 -0.000005902 -0.000010279 0.000059273 0.000117051 -0.000024108 -0.000000535 0.000046264 -0.000020215 0.000039464 -0.000034458 -0.000005532 -0.000002399 0.000004178 0.000005933 -0.000006754 0.000011041 -0.000027138 0.000008197 -0.000012919 0.000005097 0.000009442 0.000004365 -0.000006382 -0.000011896 0.000005315 0.000011014 -0.000003360 -0.000003605 -0.000006897 0.000025783 0.000007312 -0.000012925 -0.000002463 -0.000000903 -0.000005051 -0.000019419 -0.000020408 0.000002766 -0.000021327 0.000002695 -0.000005272 -0.000000081 0.000007310 -0.000017442 -0.000016244 -0.000025477 0.000004365 -0.000010224 0.000002137 0.000003851 -0.000007718 0.000010022 0.000009185 0.000004130 -0.000001934 -0.000026681 0.000009408 0.000014733 -0.000005562 0.000008281 -0.000000687 -0.000006049 -0.000006486 0.000019075 0.000000774 -0.000034903 -0.000019377 0.000024701 0.000051208 0.000020162 -0.000062951 0.000007703 0.000046325 -0.000003479 -0.000001533 -0.000000872 336.18739999999985 AuxInfo=1/0/N:22,23,21,15,20,19,14,18,17,13,16,12,11,10,9,6,8,7,5,4,2,3,1/rA:45SOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s3;s5s12;s6s13;s2s14;s3s4;s7s16;s8s17;s9s18;s4s19;s10s12;s11s15;s1s20;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s5;s6;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000146373 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C12H22O10S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.18739999999985 0 1 AuxInfo=1/0/N:22,23,21,15,20,19,14,18,17,13,16,12,11,10,9,6,8,7,5,4,2,3,1/rA:45SOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s3;s5s12;s6s13;s2s14;s3s4;s7s16;s8s17;s9s18;s4s19;s10s12;s11s15;s1s20;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s5;s6;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16980.inp" -scrdir="/scratch/" chk=000146373-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 000146373 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 32 16 16 16 16 16 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 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 (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| 0.000366 0.000098 0.072507 0.023904 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.935173e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2527.0318530938 282 652 282 95 95 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 45 45 45 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 0 336.18739999999985 AuxInfo=1/0/N:22,23,21,15,20,19,14,18,17,13,16,12,11,10,9,6,8,7,5,4,2,3,1/rA:45SOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s3;s5s12;s6s13;s2s14;s3s4;s7s16;s8s17;s9s18;s4s19;s10s12;s11s15;s1s20;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s5;s6;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.480101 0.000000 5.591751 2.362573 0.000000 3.186329 2.959887 2.462384 0.000000 7.833654 3.403889 3.604516 4.947348 0.000000 4.565913 3.044985 3.754122 2.748256 3.730733 0.000000 6.319900 5.069372 2.743764 3.767631 5.667672 5.709399 0.000000 5.454634 5.973340 4.301416 4.211119 7.857365 6.897748 2.942631 0.000000 3.970290 5.085122 4.620439 3.726760 7.974289 6.266283 4.942122 2.892812 0.000000 7.823000 2.624863 3.291934 5.122740 3.882227 5.469095 5.594098 6.693784 6.250511 0.000000 7.748641 2.841093 4.955292 5.729566 4.314814 4.990457 7.669235 8.538376 7.287865 2.894960 0.000000 6.124363 1.469142 1.475571 3.102149 2.466423 3.261557 4.139235 5.715194 5.573414 2.518717 3.697882 0.000000 6.377305 2.426904 2.565049 3.499920 1.465609 2.494183 4.794742 6.720647 6.695150 3.781960 4.220696 1.574125 0.000000 5.738188 2.369037 3.500340 3.455477 2.539841 1.456299 5.864643 7.324133 6.733806 4.431232 3.848702 2.483272 1.568484 0.000000 5.790177 1.498371 3.579836 3.682779 3.221501 2.502476 6.246250 7.283911 6.238659 3.566501 2.491131 2.414443 2.434677 1.542411 0.000000 4.510816 3.107014 1.472265 1.452278 4.343307 3.315153 2.492267 3.826158 4.258234 4.685593 5.922270 2.563120 3.044596 3.650807 4.058937 0.000000 4.859108 4.372543 2.382086 2.471679 5.638367 4.791881 1.467266 2.471653 3.826674 5.499539 7.149358 3.800428 4.471225 5.191943 5.502986 1.542836 0.000000 4.693628 4.520920 2.961987 2.887471 6.537035 5.537154 2.474006 1.465807 2.471105 5.463536 7.143536 4.322587 5.350940 5.892930 5.818394 2.530919 1.539493 0.000000 3.354160 4.449252 3.617889 2.481409 6.973235 5.182112 3.827553 2.400888 1.464640 5.912987 7.012639 4.702549 5.634616 5.762035 5.564009 2.944936 2.529810 1.533325 0.000000 2.885921 3.204516 3.076354 1.498234 5.958189 3.871345 4.309272 3.778520 2.395332 5.138493 5.744451 3.755544 4.574198 4.424366 4.139491 2.505129 2.957925 2.523720 1.538754 0.000000 7.538021 2.476766 2.394385 4.530587 2.731823 4.746804 4.652032 6.317617 6.352872 1.468213 3.611372 1.564068 2.664686 3.728173 3.389066 3.804418 4.706560 5.061638 5.690253 4.943724 0.000000 7.290790 2.514460 4.574680 5.167909 3.279598 3.857191 7.297540 8.481468 7.444766 3.385522 1.453742 3.179109 3.179297 2.596839 1.550474 5.354582 6.752106 7.030565 6.901674 5.533338 3.496124 0.000000 1.892631 3.950265 4.440451 2.430667 6.814150 4.038864 5.752011 4.967117 2.974500 6.154033 6.101739 4.826748 5.410325 4.820266 4.458065 3.783473 4.337304 3.906641 2.570609 1.526663 6.095407 5.869285 0.000000 6.183755 3.209235 2.614578 3.306827 2.114734 2.522406 4.267647 6.403191 6.722808 4.632135 5.301302 2.232437 1.105875 2.191697 3.338011 2.657531 3.997206 5.129703 5.499221 4.609415 3.378095 4.249591 5.498927 0.000000 6.527677 3.347560 4.515635 4.476890 2.652613 2.048117 6.798074 8.392617 7.809848 5.147335 4.178297 3.411278 2.223422 1.103107 2.218504 4.659457 6.196536 6.973318 6.834029 5.479365 4.446934 2.755502 5.742553 2.766813 0.000000 5.221832 2.076551 4.217800 3.725152 4.286863 2.630319 6.787935 7.439806 6.006762 4.314505 2.857237 3.292804 3.384593 2.212489 1.101842 4.461819 5.849007 5.997524 5.459102 3.945077 4.335366 2.200295 3.891224 4.141305 2.785820 0.000000 4.885450 3.608382 2.130903 2.028742 3.996971 2.994879 2.841047 4.649600 5.273511 5.249426 6.309371 2.863621 2.752526 3.427707 4.241883 1.104269 2.205889 3.497785 3.893970 3.392197 4.154358 5.512081 4.453392 2.009869 4.282387 4.726800 0.000000 4.594953 5.190696 3.343071 2.782523 6.305424 5.034517 2.052939 2.671141 4.180165 6.547327 8.018775 4.670695 5.090799 5.685367 6.168307 2.169907 1.103011 2.174353 2.808710 3.378373 5.701718 7.512352 4.522346 4.445575 6.628777 6.426455 2.463618 0.000000 5.381232 4.096681 2.651513 3.282503 6.226985 5.717595 2.718325 2.123909 2.675002 4.592154 6.501406 3.905583 5.173824 5.807046 5.523121 2.810439 2.176702 1.111560 2.172920 2.792031 4.363604 6.561150 4.241057 5.147860 6.897017 5.784300 3.856583 3.088394 0.000000 2.869261 5.254227 4.337096 2.779099 7.557054 5.410229 4.135842 2.600462 2.128904 6.910834 7.891985 5.450826 6.165165 6.220920 6.220078 3.340331 2.790863 2.164176 1.110198 2.182902 6.563336 7.648802 2.786679 5.868176 7.241275 6.056108 4.079430 2.614563 3.084733 0.000000 3.847826 2.511815 2.783851 2.117471 5.596866 4.064080 4.497169 4.125235 2.604015 4.191464 4.868861 3.246769 4.338297 4.253932 3.643435 2.785573 3.363078 2.793725 2.176315 1.107352 4.224730 4.865259 2.155403 4.611860 5.327383 3.524512 3.756486 4.051764 2.603015 3.096387 0.000000 7.844570 3.289095 2.341740 4.759513 3.354571 5.394052 3.985942 5.819409 6.307069 2.125704 4.667633 2.182903 3.276797 4.543247 4.367009 3.766496 4.341108 4.721911 5.623008 5.162834 1.106046 4.597198 6.482258 3.699125 5.302948 5.273948 4.147506 5.365292 3.990125 6.480409 4.521015 0.000000 8.308655 3.111207 3.266213 5.296451 2.158112 4.994035 5.424873 7.331736 7.410033 2.055413 3.626485 2.199927 2.683809 3.778316 3.596056 4.567817 5.570597 6.077641 6.695763 5.862184 1.096549 3.345860 6.925099 3.473790 4.247340 4.646094 4.700200 6.503922 5.429674 7.520674 5.182044 1.799745 0.000000 7.948374 2.931898 4.540777 5.518990 2.468386 4.126679 7.161004 8.696396 8.008401 3.300145 2.128025 3.066161 2.834230 2.695493 2.194838 5.432869 6.818757 7.267504 7.350522 6.073370 3.121729 1.110112 6.597398 3.913585 2.696452 3.102032 5.456741 7.597763 6.776605 8.091694 5.432773 4.190098 2.653062 0.000000 7.625290 3.435308 5.551685 5.836138 3.973772 4.143431 8.255764 9.388343 8.187496 4.456757 2.058429 4.179730 3.929756 3.016120 2.170281 6.181353 7.631329 7.927477 7.660752 6.213701 4.584825 1.104738 6.317304 4.931914 2.835621 2.435338 6.255907 8.314484 7.524953 8.339036 5.626006 5.683981 4.350841 1.795184 0.000000 2.420627 4.581196 5.135758 3.387127 7.677075 5.079587 6.345581 5.092837 2.590596 6.521773 6.475676 5.556550 6.316494 5.749092 5.176637 4.621337 4.964514 4.209370 2.766266 2.144854 6.669758 6.465910 1.101329 6.477764 6.675238 4.540397 5.405419 5.187631 4.453435 3.047265 2.510738 7.027917 7.558852 7.265591 6.910060 0.000000 2.475642 3.543303 4.575168 2.706660 6.389593 3.487465 6.309563 5.891655 3.920438 5.917015 5.393686 4.616240 5.046527 4.192410 3.724316 4.084816 4.955833 4.698354 3.520239 2.176825 5.909112 5.093421 1.101573 5.281286 5.018833 2.989404 4.629165 5.219471 4.890116 3.819443 2.455983 6.470205 6.623900 5.905309 5.412449 1.796943 0.000000 8.195184 4.206065 4.360245 5.441780 0.989747 3.862325 6.205979 8.512469 8.701991 4.864849 5.040044 3.333210 2.019469 2.813849 3.797042 4.876668 6.184920 7.215996 7.618631 6.587064 3.712116 3.854677 7.352783 2.329091 2.592150 4.786929 4.329639 6.726062 7.010602 8.101178 6.340230 4.262581 3.091241 3.029092 4.338532 8.280570 6.891143 0.000000 3.786240 2.715716 3.181147 1.766734 4.126872 1.008545 5.043037 5.959726 5.274574 5.226650 5.075064 3.016490 2.715302 2.032955 2.650336 2.568095 3.980582 4.604885 4.177444 2.882818 4.571093 4.163031 3.157660 2.679586 2.901726 2.676644 2.497271 4.237864 4.838333 4.419362 3.178364 5.112439 5.033171 4.522600 4.606894 4.214960 2.781063 4.433001 0.000000 6.724792 4.567082 2.231281 3.898284 5.057605 5.619272 0.994592 3.463690 5.136885 4.740545 6.990060 3.524215 4.331194 5.528344 5.795931 2.543026 1.997785 2.776221 4.136656 4.403526 3.790855 6.693110 5.901910 3.975695 6.454237 6.439713 2.963770 2.857193 2.621792 4.659528 4.350546 3.036664 4.562903 6.491070 7.701773 6.481068 6.342025 5.686942 5.017766 0.000000 6.285122 6.321387 4.386646 4.717208 7.836079 7.279611 2.500406 0.992340 3.826322 6.782615 8.867913 5.842958 6.818167 7.611006 7.660339 4.036673 2.563809 2.007912 3.263402 4.504242 6.294507 8.786037 5.797718 6.440416 8.653889 7.942654 4.751115 2.798121 2.448048 3.469136 4.770456 5.645872 7.261484 8.881670 9.741346 6.000615 6.662508 8.475776 6.400749 3.046286 0.000000 4.640782 5.913040 5.164340 4.452179 8.654246 7.097135 4.998913 2.472876 0.991655 6.860459 8.135542 6.255112 7.405422 7.571391 7.133154 4.788684 4.048466 2.591228 1.998401 3.259477 6.934291 8.319706 3.892851 7.359223 8.658195 6.959329 5.787932 4.318828 2.859175 2.413466 3.494592 6.748321 8.012077 8.827222 9.103424 3.493023 4.880999 9.386148 6.096192 5.277104 3.401882 0.000000 7.217521 2.464006 3.067431 4.687713 4.509941 5.458513 5.287066 5.984886 5.351389 0.991401 3.203946 2.635849 4.103268 4.630829 3.665920 4.372459 5.050298 4.779792 5.147971 4.459964 2.020915 3.788303 5.488910 4.862114 5.481650 4.225022 5.111643 6.107166 3.861878 6.192171 3.449589 2.457676 2.881142 3.939809 4.837102 5.749929 5.357650 5.491839 5.048881 4.508848 6.161039 5.954378 0.000000 7.766752 2.552190 4.367643 5.495471 4.102355 5.148702 7.004097 7.910495 6.863923 1.917991 1.003216 3.199980 4.016904 4.000898 2.727145 5.498370 6.605975 6.558923 6.599737 5.473552 2.826061 1.992985 6.060099 5.070070 4.497992 3.273279 5.966998 7.549174 5.822308 7.543391 4.523947 3.819423 2.968695 2.338963 2.879820 6.413256 5.508289 4.952764 5.105314 6.263113 8.174010 7.644621 2.282671 0.000000 1.384370 5.095306 5.150393 2.704576 6.942318 3.513143 5.981140 5.782068 4.784755 7.574844 7.441916 5.563317 5.507091 4.837933 5.213264 3.965961 4.591435 4.861019 3.816375 3.086039 7.079619 6.746214 2.460611 5.200217 5.532968 4.771202 4.052730 4.276931 5.554271 3.382214 4.034480 7.424559 7.726103 7.288607 7.044189 3.365960 2.673328 7.179306 2.864210 6.371508 6.470230 5.480540 7.120329 7.499476 0.000000 C12H22O10S 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 0 336.18739999999985 AuxInfo=1/0/N:22,23,21,15,20,19,14,18,17,13,16,12,11,10,9,6,8,7,5,4,2,3,1/rA:45SOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s3;s5s12;s6s13;s2s14;s3s4;s7s16;s8s17;s9s18;s4s19;s10s12;s11s15;s1s20;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s5;s6;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3228074 0.1747665 0.1488391 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= 17391 NPrTT= 87284 LenC2= 15377 LenP2D= 48023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.86D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 269 269 269 269 269 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1618.80691782168 -1618.81553518420 -0.008617362522 -1619.16787782088 -0.352342636680 -1619.18069683105 -0.012819010170 -1619.18889035492 -0.008193523868 -1619.18955537551 -0.000665020586 -1619.18957725815 -0.000021882641 -1619.18958327912 -0.000006020975 -1619.18949182694 0.000091452182 -1619.18949227573 -0.000000448792 -1619.18949228134 -0.000000005604 -1619.18949246108 -0.000000179747 -1619.18949246832 -0.000000007240 -1619.18949246855 -0.000000000227 -1619.18949246870 -0.000000000151 -1619.18949246877 -0.000000000066 -1619.18949247 16 1.612762226146e+03 -8.865570757579e+03 3.106587185871e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738172. IVT= 261064 IEndB= 261064 NGot= 939524096 MDV= 143118377 LenX= 143118377 LenY= 143038412 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807490356. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 1.67D+02 3.20D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 2.87D+01 4.85D-01. 135 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 8.33D-02 3.31D-02. 135 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 5.72D-05 5.60D-04. 96 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 4.73D-09 5.76D-06. 6 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 5.48D-13 6.94D-08. 2 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 4.68D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 644 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.093 -0.764 172.782 2.552 -1.048 157.730 289.877 6.795 274.994 0.648 -4.512 284.151 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5884S Mon Oct 2 21:54:35 2017 -88.08211 -18.82063 -18.82018 -18.80496 -18.79748 -18.79189 -18.79167 -18.78017 -18.77277 -18.76352 -18.73849 -10.04355 -10.04059 -9.99393 -9.98504 -9.98076 -9.97808 -9.97252 -9.96860 -9.96815 -9.96658 -9.94419 -9.93992 -7.68402 -5.70723 -5.70268 -5.69251 -1.02525 -0.99005 -0.97112 -0.96758 -0.95703 -0.95228 -0.94665 -0.93423 -0.92999 -0.90847 -0.75712 -0.74362 -0.72550 -0.71712 -0.68859 -0.66097 -0.63235 -0.61040 -0.60260 -0.57877 -0.57204 -0.56148 -0.52462 -0.51426 -0.51029 -0.50341 -0.49484 -0.47530 -0.46994 -0.46044 -0.45414 -0.45244 -0.44811 -0.44004 -0.43281 -0.42349 -0.40705 -0.40107 -0.39936 -0.39227 -0.38244 -0.37789 -0.37442 -0.37216 -0.36194 -0.35307 -0.34673 -0.34311 -0.33090 -0.32161 -0.31565 -0.31049 -0.30846 -0.29970 -0.29388 -0.28358 -0.28242 -0.27678 -0.27000 -0.26881 -0.26188 -0.25125 -0.24384 -0.23711 -0.23202 -0.22837 -0.20677 -0.20337 -0.01514 -0.01343 -0.00155 0.00182 0.01212 0.02146 0.04045 0.04544 0.04937 0.05185 0.05511 0.07221 0.07538 0.07718 0.08475 0.09013 0.10000 0.10673 0.11060 0.11462 0.12117 0.12686 0.12974 0.13308 0.13845 0.14378 0.14760 0.14914 0.15848 0.16274 0.16476 0.17042 0.17313 0.17476 0.18057 0.19536 0.19982 0.20436 0.20960 0.21978 0.22251 0.22911 0.23742 0.23885 0.24051 0.25735 0.28103 0.28892 0.29491 0.30552 0.30873 0.31904 0.32225 0.32961 0.33574 0.34134 0.35013 0.35193 0.36150 0.36335 0.37203 0.37754 0.38261 0.38595 0.39495 0.40382 0.41447 0.41861 0.43113 0.44079 0.44282 0.45074 0.46653 0.48293 0.48869 0.49334 0.50560 0.51390 0.52622 0.53808 0.54705 0.56482 0.57607 0.59062 0.60019 0.62081 0.62525 0.63637 0.64455 0.65906 0.66927 0.68043 0.68957 0.71496 0.73071 0.74199 0.76378 0.77950 0.78656 0.79653 0.80551 0.81187 0.82021 0.83227 0.84167 0.84981 0.87072 0.87586 0.89252 0.89609 0.90526 0.92013 0.92414 0.93022 0.93883 0.95315 0.96057 0.96806 0.99049 0.99699 0.99978 1.01658 1.01986 1.02621 1.03906 1.05706 1.06282 1.08491 1.09515 1.10161 1.10946 1.12023 1.12620 1.14743 1.16488 1.17106 1.19398 1.21485 1.22775 1.23849 1.24716 1.26798 1.29104 1.30164 1.30306 1.33826 1.35449 1.39769 1.44486 1.48817 1.63702 1.66501 1.69317 1.71579 1.72833 1.74725 1.75671 1.80460 1.83018 1.92567 5.13030 5.15432 5.15809 7.35568 22.36455 22.40044 22.47693 22.52612 22.54509 22.54682 22.57535 22.60024 22.62059 22.62677 22.63247 22.65230 41.44880 41.45238 41.49200 41.49918 41.52433 41.52768 41.53585 41.55014 41.56506 41.59690 191.58120 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 S O O O O O O O O O O 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 -0.024188 -0.278341 -0.327032 -0.317308 -0.467939 -0.451676 -0.438800 -0.459959 -0.463752 -0.436712 -0.450735 0.332396 -0.229852 -0.171268 -0.106691 -0.065175 -0.221892 -0.143552 -0.056176 0.030653 -0.406406 -0.366129 -0.783173 0.259890 0.251147 0.263322 0.250436 0.280189 0.234293 0.244546 0.267328 0.220028 0.288301 0.218632 0.221799 0.313520 0.280825 0.362598 0.399870 0.356617 0.366268 0.369934 0.368461 0.370630 0.115072 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 S O O O O O O O O O O C C C C C C C C C C C C 0.090883 -0.278341 -0.327032 -0.317308 -0.105340 -0.051806 -0.082183 -0.093691 -0.093818 -0.068251 -0.080105 0.332396 0.030038 0.079879 0.156631 0.185261 0.058297 0.090741 0.188370 0.297981 0.101923 0.074302 -0.188828 0.00000 -4.12495891e-01 -1.17284614e+00 -1.38074976e+00 1.95093363e+02 -7.64056211e-01 1.72781559e+02 2.55181459e+00 -1.04754948e+00 1.57729680e+02 -9.7854 -4.8249 -0.0012 -0.0004 0.0013 5.3799 27.1563 42.2744 44.6299 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 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 26.5990 42.2544 44.4992 68.7421 73.2335 91.9967 99.7735 119.4763 133.2273 144.4162 157.0088 165.2094 173.1767 196.0034 213.4572 222.2527 225.4526 248.3944 261.1205 272.1646 288.5979 295.7978 298.4778 309.6732 330.6124 350.1773 368.3316 383.9763 394.3256 405.4714 413.5169 418.0248 436.9409 469.8913 473.4568 493.3507 511.4134 529.2289 536.6701 562.8533 579.0394 610.9822 640.3287 676.6930 700.9726 721.5195 741.7051 754.3637 757.4797 786.4181 819.9682 845.5915 854.0279 900.2128 918.2796 926.7914 950.7108 952.5677 976.0781 980.5555 987.0278 999.5515 1003.3648 1008.5634 1020.6052 1024.2897 1042.5750 1050.2171 1058.0576 1061.7508 1070.4161 1075.3041 1102.9458 1105.6786 1130.0260 1164.5064 1175.4220 1207.2323 1209.5920 1219.1210 1225.0537 1233.3023 1235.2950 1238.7233 1263.0972 1272.5964 1277.8281 1287.9637 1293.8149 1307.4265 1311.1640 1312.3210 1323.9511 1327.2603 1342.0924 1360.5133 1371.2334 1373.5630 1381.8655 1388.1401 1394.9631 1405.2614 1411.4223 1426.7595 1429.0359 1467.2272 1480.0717 2444.7849 2969.8660 2970.1264 2991.8192 3012.6127 3020.1847 3023.0216 3041.6795 3048.0275 3053.8542 3062.4292 3073.4416 3083.8781 3124.3890 3144.7439 3224.9666 3337.1758 3515.7114 3546.4847 3560.6093 3561.4753 3578.9183 6.7358 7.4977 6.5302 5.4512 5.4210 6.5435 5.2787 5.9761 6.7645 4.8722 4.8917 5.7864 5.0113 4.1407 3.0931 2.4663 2.3907 3.1911 3.1222 1.8822 3.1223 2.3065 3.3872 1.6021 5.1433 3.4150 6.0141 2.5871 2.6823 1.7519 1.5355 1.9061 5.3644 4.0805 3.1730 1.6650 3.2360 3.8688 5.3486 4.6165 3.9296 4.0372 4.2008 3.9168 1.3626 4.5068 3.4134 1.7113 2.2195 1.1513 3.0583 3.5073 2.8832 4.3461 3.3751 2.8721 3.2524 3.0290 5.6874 4.8125 4.8211 4.3704 2.8912 3.0955 4.5234 2.7728 2.9804 4.0149 2.6273 3.1272 2.9484 2.8545 2.3366 1.8906 2.5763 1.3911 1.1876 1.2430 1.2000 1.2311 1.5248 1.2054 1.2764 1.3090 1.5031 1.2363 1.3551 1.2230 1.3587 1.3344 1.2105 1.2669 1.1838 1.2693 1.3176 1.4488 1.2303 1.2393 1.1938 1.5703 1.2784 1.5521 1.1639 1.1169 1.1408 1.0751 1.0762 1.0381 1.0644 1.0823 1.0843 1.0684 1.0849 1.0819 1.0859 1.0615 1.0965 1.0867 1.0865 1.0904 1.1054 1.0963 1.0700 1.0672 1.0649 1.0656 1.0656 1.0658 1.0665 0.0028 0.0079 0.0076 0.0152 0.0171 0.0326 0.0310 0.0503 0.0707 0.0599 0.0710 0.0931 0.0885 0.0937 0.0830 0.0718 0.0716 0.1160 0.1254 0.0821 0.1532 0.1189 0.1778 0.0905 0.3312 0.2467 0.4807 0.2247 0.2457 0.1697 0.1547 0.1962 0.6034 0.5308 0.4191 0.2388 0.4987 0.6384 0.9076 0.8617 0.7763 0.8880 1.0148 1.0567 0.3945 1.3823 1.1064 0.5738 0.7503 0.4195 1.2115 1.4776 1.2390 2.0751 1.6768 1.4535 1.7320 1.6194 3.1925 2.7263 2.7673 2.5727 1.7149 1.8552 2.7761 1.7140 1.9087 2.6090 1.7329 2.0770 1.9904 1.9446 1.6747 1.3618 1.9383 1.1114 0.9667 1.0674 1.0344 1.0781 1.3483 1.0802 1.1476 1.1834 1.4129 1.1796 1.3037 1.1954 1.3400 1.3439 1.2261 1.2855 1.2226 1.3174 1.3983 1.5800 1.3630 1.3776 1.3431 1.7827 1.4657 1.8058 1.3661 1.3396 1.3726 1.3637 1.3890 3.6558 5.5315 5.6252 5.7184 5.7133 5.8306 5.8252 5.9193 5.8103 6.0250 6.0048 6.0467 6.1099 6.3575 6.3880 6.5567 7.0026 7.7549 7.8965 7.9595 7.9648 8.0483 0.6451 0.5181 0.5595 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