Gaussian 09 GINC-KIMIK2023 CBGUSER 000260052 EM64L-G09RevD.01 20-Feb-2018 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 359.12479999999977 0 1 AuxInfo=1/0/N:18,15,13,22,23,16,17,24,25,9,10,11,19,12,21,14,8,20,1,2,7,5,6,4,3/E:(4,5)(6,7)(8,9)(10,11)(19,20)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,25.1/rA:45ClClO1NN2NN2C3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4;s4;s4;s8;s11;s8;s12;s13s14;s1s9;s2s10;s12;s5s14;s3s6;s20;s21;s21;s7s22;s7s23;s9;s9;s10;s10;s11;s13;s15;s16;s16;s17;s17;s18;s18;s18;s19;s6;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9635.inp" -scrdir="/scratch/" chk=000260052.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 000260052 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 35 35 16 14 14 14 14 12 12 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 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 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 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 3 3 0 2 2 2 2 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 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 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 18 19 20 21 21 22 22 23 23 24 25 16 17 20 8 9 10 6 19 20 41 24 25 11 13 16 26 27 17 28 29 12 30 14 18 15 31 15 19 32 33 34 35 36 37 38 39 40 21 22 23 24 42 25 43 44 45 1.7908 1.7868 1.2043 1.4151 1.4861 1.4819 1.376 1.3068 1.4219 1.0265 1.3578 1.3578 1.4129 1.415 1.5329 1.1137 1.1164 1.5331 1.1151 1.1181 1.398 1.0875 1.4138 1.4963 1.389 1.0874 1.4078 1.4709 1.0961 1.1057 1.1071 1.1051 1.1082 1.0989 1.0997 1.0993 1.1 1.5099 1.3976 1.3976 1.406 1.0891 1.406 1.0889 1.0973 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 6 5 5 20 24 4 4 11 4 4 4 16 16 26 4 4 4 17 17 28 8 8 12 11 11 14 8 8 15 12 12 15 13 13 14 1 1 1 9 9 33 2 2 2 10 10 35 12 12 12 37 37 38 5 5 14 3 3 6 20 20 22 21 21 24 21 21 25 7 7 22 7 7 23 4 4 4 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 24 24 24 25 25 25 9 10 10 19 20 41 41 25 11 13 13 16 26 27 26 27 27 17 28 29 28 29 29 12 30 30 14 18 18 15 31 31 15 19 19 14 32 32 9 33 34 33 34 34 10 35 36 35 36 36 37 38 39 38 39 39 14 40 40 6 21 21 22 23 23 24 42 42 25 43 43 22 44 44 23 45 45 119.914 119.9333 115.0237 118.9667 118.2782 121.6642 120.0563 118.2191 120.5646 120.3812 118.9431 108.0678 111.0306 111.671 110.0993 110.3497 105.631 112.4595 108.8636 109.0183 110.5203 110.1446 105.5891 120.8649 120.3514 118.7837 120.0062 118.8459 121.1461 119.8814 121.0062 119.1078 118.789 120.9424 120.2686 121.5104 119.329 119.16 107.9143 108.1818 108.2262 112.2192 112.205 107.9526 107.9743 108.0008 108.1157 112.5922 112.0823 107.913 112.6905 111.34 111.4053 106.6066 106.622 107.8759 118.7115 125.6764 115.6117 125.0845 124.288 110.6273 119.8502 119.9974 120.1196 118.07 121.173 120.7512 118.0706 121.1943 120.7291 122.76 116.0656 121.1744 122.7594 116.0629 121.1776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 19 19 6 6 5 5 41 41 25 25 24 24 4 4 13 13 4 4 11 11 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 8 8 30 30 11 11 18 18 11 11 11 14 14 14 8 8 31 31 12 12 19 19 12 12 15 15 3 3 6 6 20 20 23 23 20 20 22 22 21 21 42 42 21 21 43 43 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 6 19 19 20 20 20 20 24 24 25 25 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 12 12 12 12 14 14 14 14 18 18 18 18 18 18 15 15 15 15 15 15 15 15 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 11 13 11 13 16 26 27 16 26 27 17 28 29 17 28 29 20 41 14 40 3 21 3 21 22 44 23 45 12 30 12 30 15 31 15 31 1 33 34 1 33 34 1 33 34 2 35 36 2 35 36 2 35 36 14 18 14 18 15 19 15 19 37 38 39 37 38 39 14 32 14 32 13 32 13 32 5 40 5 40 22 23 22 23 24 42 24 42 25 43 25 43 7 44 7 44 7 45 7 45 -14.0158 169.8571 -167.4489 16.4241 96.0181 -143.1383 -25.5315 -109.3057 11.5379 129.1447 73.417 -163.7577 -49.0396 -81.2539 41.5714 156.2895 -178.4607 1.9564 179.2427 -0.4813 1.157 -178.9892 -179.2531 0.6007 -0.4069 179.5108 0.4229 -179.5059 -175.6273 4.3736 0.5547 -179.4444 175.6033 -3.6067 -0.586 -179.796 -178.4728 62.4305 -59.3297 60.1052 -58.9915 179.2483 -56.1096 -175.2064 63.0335 178.3155 59.1797 -62.7123 56.4261 -62.7097 175.3983 -59.8657 -179.0015 59.1066 0.0346 -179.4775 -179.9663 0.5216 -0.5872 179.3445 178.9135 -1.1549 2.9181 122.6491 -116.8788 -176.5882 -56.8571 63.6149 0.0307 179.7475 179.2557 -1.0275 0.5588 -179.1585 -179.3733 0.9094 155.9422 -24.3064 -24.1272 155.6242 -87.1674 90.7537 92.9774 -89.1015 177.9913 -1.1417 0.0728 -179.0602 -177.9736 1.1447 -0.0581 179.0601 0.1649 -179.7487 179.3017 -0.6119 -0.196 179.7293 -179.3186 0.6067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 270 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= 19701 NPrTT= 98486 LenC2= 14264 LenP2D= 43164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.64D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00323 0.00332 0.00392 0.00456 0.00699 0.00802 0.00993 0.01413 0.01459 0.01527 0.01637 0.01711 0.01719 0.01855 0.01928 0.01947 0.01989 0.02010 0.02055 0.02064 0.02081 0.02086 0.02098 0.02102 0.02127 0.02193 0.02270 0.02493 0.02827 0.03510 0.04313 0.04464 0.04585 0.05178 0.05383 0.05458 0.05527 0.05736 0.05737 0.07108 0.07213 0.09068 0.09098 0.12755 0.12929 0.15520 0.15771 0.15936 0.15972 0.15992 0.16000 0.16001 0.16004 0.16011 0.16016 0.16032 0.16063 0.16069 0.16113 0.16220 0.16481 0.19978 0.21279 0.22041 0.22045 0.22114 0.22296 0.22396 0.22728 0.22845 0.23616 0.23738 0.23898 0.24661 0.24722 0.24986 0.25024 0.25188 0.25832 0.25958 0.27001 0.27358 0.28701 0.29204 0.29435 0.31341 0.32060 0.32185 0.32257 0.32720 0.32836 0.32898 0.33033 0.33099 0.33132 0.33525 0.33708 0.33781 0.33816 0.33909 0.33987 0.33996 0.34126 0.34260 0.34930 0.34956 0.35077 0.35280 0.35799 0.35909 0.40536 0.41088 0.41232 0.41494 0.43357 0.43493 0.44018 0.44236 0.44759 0.44993 0.45618 0.46524 0.47717 0.51723 0.52655 0.52894 0.68122 0.95086 RFO step: Lambda=-5.87206004D-08. 1 2 3 0.00114802 0.00000141 0.00000000 0.00000133 0.00000006 0.00000006 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 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 3.57208 3.57020 2.38232 2.66467 2.78496 2.78686 2.61861 2.49861 2.65157 1.94963 2.58702 2.58087 2.69968 2.70541 2.91178 2.08661 2.08657 2.91173 2.08687 2.08594 2.66526 2.06807 2.70636 2.87615 2.64211 2.06638 2.69342 2.76267 2.06888 2.07885 2.07729 2.07903 2.07734 2.08390 2.09098 2.09098 2.09414 2.85623 2.67799 2.68208 2.66613 2.06718 2.67171 2.07134 2.07003 2.07097 2.12088 2.12029 2.04200 2.03665 2.10547 2.10066 2.07493 2.03890 2.11731 2.11544 2.05043 1.93532 1.90571 1.93635 1.90458 1.92006 1.86002 1.93752 1.90356 1.93644 1.90339 1.92055 1.86045 2.13642 2.09752 2.04923 2.08305 2.07360 2.12652 2.10236 2.11180 2.06901 2.06551 2.12076 2.09691 2.12857 2.09692 2.05768 1.90666 1.84850 1.84987 1.96042 1.96297 1.92833 1.90515 1.84865 1.85024 1.95918 1.96480 1.92867 1.93478 1.95109 1.95253 1.87357 1.87398 1.87391 2.11079 2.11987 2.05252 2.16241 2.12958 1.99098 2.05412 2.17173 2.05663 2.07945 2.08253 2.12116 2.07629 2.12952 2.07640 2.15677 2.01862 2.10779 2.15806 2.02007 2.10502 -0.04464 3.09758 3.09174 -0.04922 1.47011 -2.71395 -0.66903 -1.66649 0.43263 2.47755 1.48307 -2.70249 -0.65830 -1.66351 0.43412 2.47830 3.07813 0.00727 3.13253 -0.00714 -0.07208 3.09129 2.99980 -0.12001 -0.00748 3.13196 0.01430 -3.11874 3.14071 -0.00594 -0.00149 3.13504 3.13629 -0.01075 -0.00469 3.13145 -3.11270 1.12479 -1.06378 1.07069 -0.97500 3.11961 -0.96413 -3.00982 1.08479 3.13201 1.08785 -1.10165 1.03428 -1.00988 3.08380 -1.00064 -3.04481 1.04888 0.00691 -3.14000 -3.12976 0.00652 -0.00609 3.13563 3.14099 -0.00048 0.00026 2.08994 -2.09090 3.13640 -1.05711 1.04523 0.00547 3.14142 -3.13081 0.00514 0.00003 -3.13605 3.14150 0.00542 -3.13799 0.00174 0.00372 -3.13972 -0.41421 2.68586 2.70606 -0.47706 3.12703 -0.00448 0.02416 -3.10735 -3.11792 -0.02429 -0.01790 3.07573 -0.01188 3.13198 3.11941 -0.01993 -0.00155 3.13108 -3.09666 0.03597 -0.00002 -0.00001 0.00009 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00003 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 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0.00008 0.00013 -0.00020 -0.00021 -0.00020 -0.00021 -0.00022 -0.00021 0.00015 0.00009 0.00011 0.00016 0.00010 0.00012 0.00010 0.00031 0.00036 0.00001 0.00001 0.00014 -0.00021 -0.00007 -0.00008 -0.00005 0.00010 0.00007 0.00001 0.00014 -0.00005 0.00009 -0.00006 -0.00002 -0.00001 0.00003 -0.00010 -0.00013 -0.00014 -0.00009 -0.00011 -0.00012 -0.00010 -0.00012 -0.00013 0.00010 0.00011 0.00009 0.00013 0.00015 0.00013 0.00012 0.00014 0.00011 0.00010 0.00007 -0.00003 -0.00006 -0.00009 -0.00011 -0.00006 -0.00007 0.00136 0.00142 0.00141 0.00133 0.00139 0.00137 0.00001 0.00000 -0.00003 -0.00004 0.00004 0.00005 0.00005 0.00007 -0.00071 -0.00037 -0.00072 -0.00038 0.00010 0.00009 -0.00003 -0.00004 0.00012 0.00018 0.00013 0.00019 -0.00010 -0.00021 -0.00011 -0.00022 -0.00003 -0.00006 -0.00010 -0.00013 -0.00001 0.00002 0.00010 0.00013 0.00004 0.00004 0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 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0.00010 -0.00010 0.00006 -0.00082 -0.00016 0.00034 -0.00003 0.00019 -0.00018 0.00002 0.00004 -0.00009 -0.00006 0.00029 0.00007 0.00001 -0.00021 -0.00022 -0.00002 0.00006 0.00025 0.00010 0.00016 0.00008 0.00010 0.00016 0.00008 0.00011 0.00017 0.00008 0.00004 0.00009 0.00002 0.00004 0.00009 0.00002 -0.00002 0.00003 -0.00004 -0.00005 -0.00032 0.00017 -0.00011 0.00002 -0.00028 0.00030 0.00001 0.00231 0.00238 0.00234 0.00203 0.00209 0.00206 -0.00009 0.00016 -0.00028 -0.00004 0.00005 -0.00019 0.00034 0.00010 0.00056 -0.00008 0.00026 -0.00038 0.00000 0.00041 0.00036 0.00077 0.00024 0.00019 -0.00014 -0.00019 -0.00033 -0.00034 0.00008 0.00007 0.00009 0.00007 0.00014 0.00012 0.00004 0.00001 0.00005 0.00002 0.00010 0.00006 0.00007 0.00001 -0.00003 0.00000 0.00005 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00006 0.00006 -0.00001 -0.00005 0.00006 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00012 -0.00010 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00007 -0.00005 -0.00002 -0.00007 0.00004 0.00003 -0.00002 0.00003 0.00000 -0.00004 0.00001 -0.00003 -0.00005 0.00005 0.00006 0.00002 0.00003 -0.00005 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00003 -0.00008 -0.00003 0.00005 0.00006 -0.00001 -0.00004 -0.00004 -0.00002 0.00005 0.00006 -0.00003 0.00008 -0.00014 0.00008 0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00008 0.00008 0.00000 -0.00007 0.00011 -0.00003 0.00002 -0.00011 0.00009 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00014 0.00048 -0.00004 0.00030 -0.00062 -0.00066 -0.00062 -0.00045 -0.00049 -0.00045 0.00040 0.00032 0.00039 0.00023 0.00015 0.00022 -0.00001 0.00037 -0.00046 -0.00015 0.00035 0.00012 -0.00002 -0.00026 -0.00006 -0.00001 0.00001 0.00001 0.00029 0.00021 -0.00004 -0.00013 -0.00029 -0.00004 0.00005 0.00029 0.00000 0.00004 -0.00006 0.00000 0.00004 -0.00005 0.00001 0.00004 -0.00005 0.00013 0.00020 0.00010 0.00017 0.00024 0.00014 0.00010 0.00017 0.00007 0.00005 -0.00025 0.00014 -0.00017 -0.00007 -0.00038 0.00024 -0.00007 0.00367 0.00379 0.00375 0.00335 0.00348 0.00344 -0.00007 0.00016 -0.00031 -0.00008 0.00008 -0.00014 0.00039 0.00017 -0.00015 -0.00044 -0.00046 -0.00076 0.00011 0.00050 0.00034 0.00073 0.00036 0.00038 -0.00001 0.00000 -0.00043 -0.00055 -0.00003 -0.00015 0.00006 0.00001 0.00005 -0.00001 0.00003 0.00004 0.00015 0.00015 3.57218 3.57026 2.38239 2.66468 2.78493 2.78686 2.61866 2.49864 2.65157 1.94964 2.58703 2.58089 2.69968 2.70541 2.91176 2.08662 2.08655 2.91173 2.08687 2.08593 2.66525 2.06806 2.70635 2.87616 2.64210 2.06637 2.69341 2.76264 2.06888 2.07885 2.07728 2.07903 2.07733 2.08389 2.09093 2.09104 2.09414 2.85619 2.67804 2.68206 2.66611 2.06719 2.67169 2.07134 2.07003 2.07097 2.12100 2.12019 2.04198 2.03664 2.10548 2.10065 2.07491 2.03887 2.11739 2.11539 2.05041 1.93525 1.90575 1.93638 1.90457 1.92009 1.86001 1.93748 1.90357 1.93641 1.90333 1.92060 1.86051 2.13644 2.09755 2.04919 2.08304 2.07360 2.12652 2.10237 2.11181 2.06899 2.06551 2.12076 2.09691 2.12857 2.09694 2.05767 1.90669 1.84847 1.84978 1.96039 1.96301 1.92839 1.90514 1.84861 1.85020 1.95916 1.96485 1.92872 1.93475 1.95117 1.95239 1.87364 1.87401 1.87391 2.11080 2.11984 2.05254 2.16233 2.12966 1.99098 2.05405 2.17184 2.05659 2.07946 2.08243 2.12125 2.07631 2.12949 2.07641 2.15678 2.01863 2.10778 2.15808 2.02006 2.10501 -0.04451 3.09807 3.09170 -0.04892 1.46950 -2.71461 -0.66965 -1.66694 0.43215 2.47710 1.48347 -2.70217 -0.65791 -1.66328 0.43427 2.47852 3.07812 0.00764 3.13207 -0.00729 -0.07173 3.09141 2.99978 -0.12026 -0.00754 3.13195 0.01431 -3.11873 3.14101 -0.00573 -0.00153 3.13492 3.13601 -0.01080 -0.00464 3.13174 -3.11270 1.12483 -1.06384 1.07070 -0.97495 3.11956 -0.96412 -3.00978 1.08474 3.13214 1.08805 -1.10155 1.03445 -1.00964 3.08394 -1.00054 -3.04463 1.04895 0.00696 -3.14025 -3.12962 0.00635 -0.00616 3.13525 3.14123 -0.00054 0.00393 2.09374 -2.08715 3.13976 -1.05363 1.04867 0.00539 3.14157 -3.13112 0.00506 0.00011 -3.13619 -3.14130 0.00559 -3.13814 0.00130 0.00326 -3.14048 -0.41410 2.68637 2.70639 -0.47632 3.12739 -0.00411 0.02415 -3.10735 -3.11835 -0.02484 -0.01794 3.07558 -0.01181 3.13199 3.11945 -0.01994 -0.00152 3.13112 -3.09652 0.03612 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000011 0.007519 0.001148 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.553152e-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 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 18 19 20 21 21 22 22 23 23 24 25 16 17 20 8 9 10 6 19 20 41 24 25 11 13 16 26 27 17 28 29 12 30 14 18 15 31 15 19 32 33 34 35 36 37 38 39 40 21 22 23 24 42 25 43 44 45 1.8903 1.8893 1.2607 1.4101 1.4737 1.4747 1.3857 1.3222 1.4031 1.0317 1.369 1.3657 1.4286 1.4316 1.5408 1.1042 1.1042 1.5408 1.1043 1.1038 1.4104 1.0944 1.4321 1.522 1.3981 1.0935 1.4253 1.4619 1.0948 1.1001 1.0993 1.1002 1.0993 1.1028 1.1065 1.1065 1.1082 1.5115 1.4171 1.4193 1.4109 1.0939 1.4138 1.0961 1.0954 1.0959 -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 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 8 8 9 6 5 5 20 24 4 4 11 4 4 4 16 16 26 4 4 4 17 17 28 8 8 12 11 11 14 8 8 15 12 12 15 13 13 14 1 1 1 9 9 33 2 2 2 10 10 35 12 12 12 37 37 38 5 5 14 3 3 6 20 20 22 21 21 24 21 21 25 7 7 22 7 7 23 4 4 4 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 24 24 24 25 25 25 9 10 10 19 20 41 41 25 11 13 13 16 26 27 26 27 27 17 28 29 28 29 29 12 30 30 14 18 18 15 31 31 15 19 19 14 32 32 9 33 34 33 34 34 10 35 36 35 36 36 37 38 39 38 39 39 14 40 40 6 21 21 22 23 23 24 42 42 25 43 43 22 44 44 23 45 45 121.5175 121.4837 116.9982 116.6916 120.6348 120.3592 118.8845 116.8202 121.3131 121.206 117.4809 110.8857 109.1889 110.9448 109.1247 110.0115 106.571 111.0118 109.0658 110.9497 109.056 110.0396 106.5957 122.4081 120.1789 117.4124 119.3502 118.8084 121.8407 120.4563 120.9974 118.5455 118.3449 121.5107 120.1444 121.9579 120.1448 117.8965 109.2436 105.9113 105.9895 112.324 112.4697 110.4849 109.1571 105.9199 106.0109 112.2527 112.5749 110.5045 110.8547 111.7892 111.8717 107.3475 107.3714 107.3672 120.9395 121.4595 117.6009 123.8972 122.0159 114.0747 117.6922 124.4308 117.8362 119.1435 119.3204 121.5335 118.9626 122.0127 118.9688 123.5738 115.6585 120.7676 123.6477 115.7417 120.6087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 19 19 6 6 5 5 41 41 25 25 24 24 4 4 13 13 4 4 11 11 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 8 8 30 30 11 11 18 18 11 11 11 14 14 14 8 8 31 31 12 12 19 19 12 12 15 15 3 3 6 6 20 20 23 23 20 20 22 22 21 21 42 42 21 21 43 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 6 19 19 20 20 20 20 24 24 25 25 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 12 12 12 12 14 14 14 14 18 18 18 18 18 18 15 15 15 15 15 15 15 15 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 11 13 11 13 16 26 27 16 26 27 17 28 29 17 28 29 20 41 14 40 3 21 3 21 22 44 23 45 12 30 12 30 15 31 15 31 1 33 34 1 33 34 1 33 34 2 35 36 2 35 36 2 35 36 14 18 14 18 15 19 15 19 37 38 39 37 38 39 14 32 14 32 13 32 13 32 5 40 5 40 22 23 22 23 24 42 24 42 25 43 25 43 7 44 7 44 7 45 7 -2.5579 177.4785 177.1435 -2.8201 84.2313 -155.4977 -38.3327 -95.4829 24.7881 141.9531 84.9736 -154.8411 -37.718 -95.3121 24.8732 141.9964 176.3637 0.4165 179.4805 -0.4091 -4.1301 177.1181 171.876 -6.8758 -0.4285 179.4481 0.8191 -178.6905 179.9496 -0.3403 -0.0854 179.6247 179.6963 -0.616 -0.2687 179.419 -178.3446 64.446 -60.9501 61.3461 -55.8633 178.7406 -55.2406 -172.45 62.1539 179.451 62.3292 -63.1201 59.2598 -57.8619 176.6887 -57.3327 -174.4545 60.0962 0.3958 -179.9089 -179.3219 0.3734 -0.3486 179.6584 179.9656 -0.0274 0.0152 119.7448 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 359.12479999999977 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7.536356 2.474498 4.877030 6.092283 11.138640 1.428607 2.923703 3.831435 0.000000 6.014761 7.351232 6.500995 3.774778 3.728235 4.829530 9.792966 2.487950 4.333456 5.004568 1.410397 0.000000 6.325152 4.828277 6.337323 2.475848 4.257325 5.642148 10.761671 1.431643 3.832898 2.922862 2.445014 2.846245 0.000000 7.187225 7.245861 5.122714 4.288408 2.423454 3.671474 8.782634 2.878335 5.209463 5.215598 2.453639 1.432145 2.468967 0.000000 7.283843 6.070505 5.056561 3.749193 2.859186 4.244141 9.366304 2.456339 4.972586 4.320690 2.800267 2.453724 1.398144 1.425294 0.000000 1.890265 5.988631 10.567925 2.482985 8.050858 9.302866 14.329661 3.284540 1.540847 3.377922 3.429884 4.735726 4.568862 5.701140 5.597130 0.000000 6.009211 1.889267 9.255148 2.485661 7.518473 8.886294 13.941008 3.293866 3.378261 1.540820 4.576730 5.643822 3.440922 5.726501 4.744637 4.596995 0.000000 6.337011 8.766056 7.120077 4.997044 4.321733 5.092750 9.639757 3.862030 5.216178 6.343708 2.524782 1.521995 4.367635 2.582125 3.868798 5.427507 6.995561 0.000000 8.485622 8.527806 4.129788 5.750091 1.322207 2.305303 7.348368 4.340018 6.643244 6.637626 3.803559 2.525253 3.796291 1.461942 2.502304 7.070372 7.082624 2.999545 0.000000 11.992432 10.665009 1.260672 8.863443 2.422924 1.403148 4.369308 7.507957 9.979057 9.396798 7.297830 6.109398 6.502925 4.844952 5.130756 10.448834 9.623529 6.478038 3.600107 0.000000 13.194343 12.173260 2.427787 10.257683 3.747345 2.446135 2.859746 8.878865 11.309966 10.856658 8.538350 7.263730 7.947282 6.112984 6.559483 11.722621 11.103927 7.390687 4.745523 1.511453 0.000000 14.447120 12.915269 2.884056 11.334205 4.893563 3.694787 2.449668 9.981394 12.443753 11.836648 9.734169 8.497810 8.961634 7.293375 7.602088 12.939010 11.961232 8.685146 5.980003 2.506700 1.417129 0.000000 13.281749 13.008061 3.695173 10.709373 4.306878 2.945832 2.450278 9.308836 11.644084 11.442702 8.783686 7.436582 8.533492 6.463964 7.141619 11.918705 11.823735 7.304467 5.027381 2.593206 1.419294 2.429199 0.000000 15.608770 14.319788 4.280010 12.637324 6.144641 4.854843 1.368991 11.266458 13.702414 13.189723 10.932248 9.645175 10.296711 8.512581 8.921637 14.152631 13.338870 9.682527 7.138884 3.805864 2.438472 1.410856 2.767204 0.000000 14.585771 14.402932 4.842012 12.106724 5.710791 4.338788 1.365740 10.703389 13.014526 12.854879 10.134638 8.768165 9.944686 7.847025 8.551876 13.268588 13.224156 8.523727 6.399474 3.862698 2.440617 2.765774 1.413809 2.329497 0.000000 2.977663 4.568123 10.831806 2.112074 8.486064 9.810055 14.940671 3.382052 1.104186 2.570372 3.954575 5.356882 4.557925 6.164699 5.797879 2.169854 3.146041 6.252391 7.609970 10.865118 12.228705 13.316390 12.625438 14.600562 14.003250 0.000000 2.934341 5.712423 9.985194 2.134117 7.436235 8.676717 13.724405 2.711579 1.104163 3.371242 2.658600 3.986894 4.096688 5.036507 5.044709 2.181241 3.953537 4.655200 6.402856 9.845198 11.117118 12.260256 11.400794 13.480054 12.740318 1.770267 0.000000 4.599321 2.954210 10.163540 2.111484 8.187281 9.567251 14.682121 3.379668 2.568918 1.104323 4.553681 5.821943 3.951269 6.164474 5.338915 3.145009 2.169043 7.066918 7.600510 10.420271 11.870863 12.875598 12.414079 14.221744 13.825354 2.313843 3.589712 0.000000 5.728586 2.951145 8.547653 2.134806 6.777174 8.152489 13.195168 2.708864 3.371047 1.103835 4.091226 5.075901 2.651595 5.039703 3.975718 3.952526 2.181331 6.499168 6.385553 8.890543 10.362835 11.319895 10.982111 12.680779 12.394936 3.590754 4.230956 1.770397 0.000000 3.940503 6.791846 8.550216 2.723909 5.831716 6.973973 11.920445 2.193277 2.574190 4.193692 1.094378 2.146654 3.446394 3.431020 3.894378 2.913338 4.984884 2.672323 4.668796 8.236127 9.410101 10.637843 9.553796 11.790082 10.867432 3.615855 2.062720 4.711742 4.642530 0.000000 6.799790 3.997006 6.572651 2.738615 4.876995 6.249336 11.272447 2.204026 4.207449 2.588266 3.450293 3.939246 1.093479 3.444419 2.147472 4.992041 2.934126 5.460875 4.649538 6.932064 8.421858 9.332446 9.129034 10.705390 10.538395 4.728815 4.656901 3.628326 2.070310 4.374009 0.000000 8.317910 6.325459 4.185693 4.638153 2.498960 3.830389 8.803264 3.450260 5.950382 4.962876 3.894961 3.437331 2.165825 2.165695 1.094807 6.582737 5.247496 4.743205 2.688113 4.463061 5.951402 6.884869 6.694473 8.246343 8.097039 6.710611 6.079347 5.997764 4.454856 4.988943 2.470511 0.000000 2.433812 5.694048 10.904502 2.809512 8.523569 9.803157 14.831070 3.767652 2.207283 3.244136 4.197981 5.477315 4.857010 6.272542 5.976905 1.100081 4.595643 6.293495 7.650388 10.874649 12.184495 13.379961 12.422790 14.618252 13.786919 2.513358 3.108819 2.740550 3.673135 3.866853 5.079313 6.869485 0.000000 2.434381 6.637465 9.974537 2.784144 7.388694 8.578887 13.515702 3.107158 2.208456 3.878903 2.931513 4.065006 4.349197 5.079832 5.163057 1.099254 5.169709 4.639437 6.362353 9.765244 10.978049 12.241331 11.083935 13.411181 12.411328 3.103909 2.567847 3.864864 4.248965 2.417291 4.942955 6.167837 1.806912 0.000000 5.710606 2.433098 10.040818 2.794898 8.188682 9.539202 14.603684 3.754351 3.229936 2.206447 4.840436 5.992648 4.189453 6.270720 5.459523 4.587516 1.100175 7.212826 7.642588 10.343444 11.797167 12.666574 12.481174 14.026921 13.870460 2.734950 3.652233 2.523626 3.109601 5.047076 3.873230 6.059271 4.700097 5.295101 0.000000 6.671685 2.433806 8.353261 2.805369 6.733118 8.073968 13.062520 3.137875 3.903437 2.209752 4.383693 5.238547 2.953798 5.128540 4.091582 5.188258 1.099280 6.628536 6.392964 8.753374 10.232136 11.033256 11.014967 12.414299 12.402246 3.888547 4.280383 3.103777 2.556713 4.966739 2.431230 4.489835 5.319390 5.589310 1.807225 0.000000 5.559815 8.886955 8.211069 4.923893 5.405943 6.194733 10.669021 4.030819 4.825244 6.361598 2.602333 2.174292 4.849310 3.489862 4.627879 4.928583 7.064267 1.102755 4.084994 7.580781 8.478350 9.774907 8.345086 10.750940 9.530009 5.835156 4.152413 6.955222 6.662485 2.277378 5.925877 5.596565 5.885186 4.166093 7.145897 6.838612 0.000000 7.157821 9.243212 6.943259 5.686130 4.260219 4.862463 9.194929 4.524086 5.928202 7.001421 3.266093 2.188849 4.897474 2.921316 4.253159 6.321545 7.456065 1.106501 3.001170 6.232742 7.050351 8.283662 6.971762 9.233615 8.133244 6.899578 5.253691 7.792099 7.194737 3.445723 5.967449 5.013477 7.226755 5.617825 7.619282 6.972089 1.779904 0.000000 6.848467 9.475383 6.988113 5.688419 4.250269 4.846801 9.150883 4.526193 5.946904 6.988128 3.267302 2.189877 4.899530 2.918181 4.252027 5.929987 7.773009 1.106500 2.992951 6.239121 7.030591 8.389793 6.777369 9.311428 7.956681 7.024501 5.496908 7.680300 7.014167 3.443480 5.972671 5.012674 6.712784 5.009575 8.078680 7.422038 1.780176 1.783145 0.000000 8.633412 9.425190 4.730674 6.354294 2.122657 2.539943 7.133713 4.964884 7.058629 7.391444 4.137449 2.734349 4.671057 2.206020 3.485197 7.394748 7.880723 2.593113 1.108172 3.940662 4.797953 6.099480 4.796261 7.109644 6.081072 8.066159 6.689627 8.306532 7.228674 4.809810 5.607875 3.786864 8.068838 6.608119 8.346981 7.235024 3.685397 2.408931 2.398857 0.000000 10.849653 10.808184 3.250611 8.265082 2.104693 1.031701 4.886125 6.855359 9.145311 9.099086 6.266215 4.908706 6.202584 3.979089 4.826990 9.509566 9.470717 4.854564 2.517964 2.105178 2.566277 3.898219 2.588659 4.841892 3.914918 10.118999 8.850225 10.076759 8.763361 7.036540 6.924480 4.599310 10.086352 8.724973 10.052258 8.691068 5.930896 4.520372 4.503814 2.278420 0.000000 14.562559 12.469207 2.577628 11.228053 4.997911 4.001378 3.435769 9.921250 12.407631 11.615066 9.814997 8.662408 8.808601 7.380420 7.503232 12.993691 11.630455 9.012498 6.183720 2.682921 2.173278 1.093907 3.423244 2.191227 3.859334 13.221211 12.265691 12.670162 11.078532 10.770181 9.068162 6.688350 13.396359 12.368596 12.355317 10.667009 10.108188 8.619636 8.822321 6.468428 4.423472 0.000000 12.464095 12.689691 4.062461 10.120958 3.971505 2.728357 3.418807 8.723839 10.980324 10.934697 8.103684 6.744462 8.062791 5.890144 6.697007 11.156366 11.427477 6.509639 4.470978 2.872629 2.205722 3.441681 1.096105 3.860830 2.168278 11.996869 10.730763 11.864835 10.499220 8.815235 8.739156 6.383961 11.674168 10.274940 12.065566 10.685582 7.519004 6.256411 5.883331 4.111571 2.159204 4.356837 0.000000 16.585206 14.980815 4.967904 13.505587 7.062927 5.822282 2.091113 12.151957 14.604409 13.999354 11.873477 10.609938 11.133763 9.445661 9.778596 15.105530 14.073820 10.688811 8.102665 4.689428 3.439564 2.184408 3.862093 1.095414 3.304020 15.473430 14.388575 15.044512 13.478543 12.751119 11.482547 9.049303 15.558374 14.393289 14.766804 13.119192 11.759676 10.210706 10.357529 8.117751 5.868533 2.543416 4.954858 0.000000 14.823161 15.121229 5.816904 12.603970 6.376710 5.039680 2.089584 11.202444 13.429814 13.428173 10.530141 9.146284 10.543612 8.349481 9.166507 13.591215 13.877760 8.745927 6.908343 4.770629 3.441638 3.861099 2.185795 3.305615 1.095908 14.450474 13.126542 14.365460 12.990942 11.187418 11.200437 8.802633 14.131683 12.683965 14.499625 13.098341 9.694049 8.371611 8.086404 6.450854 4.462263 4.954320 2.502980 4.173173 0.000000 0.3203144 0.0510507 0.0445592 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= 273 273 273 273 273 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 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= 19701 NPrTT= 98486 LenC2= 14130 LenP2D= 42677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.64D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 271 271 271 272 272 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1910.36345361065 -1910.26523186936 0.098221741294 -1910.58119896460 -0.315967095235 -1910.61800036643 -0.036801401834 -1910.73163664798 -0.113636281553 -1910.73460459315 -0.002967945165 -1910.73554532323 -0.000940730081 -1910.73585391005 -0.000308586821 -1910.73586760114 -0.000013691087 -1910.73591017293 -0.000042571790 -1910.73591388026 -0.000003707338 -1910.73591008794 0.000003792328 -1910.73591739425 -0.000007306319 -1910.73591752131 -0.000000127050 -1910.73591752681 -0.000000005507 -1910.73591752712 -0.000000000305 -1910.73591752712 -0.000000000002 -1910.73591752713 -0.000000000015 -1910.73591753 18 1.904259224470e+03 -8.861796749455e+03 2.861836223686e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 939524096 MDV= 939331459 LenX= 939331459 LenY= 939237382 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. 9.14633723e-01 -1.67634380e+00 2.21618870e-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 17 17 8 7 7 7 7 6 6 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 0.025138679 -0.023473853 0.017529517 0.013083200 0.034251485 -0.010568017 0.020710397 0.070983549 -0.011167361 0.007024058 0.009077499 0.013406915 -0.001938971 0.004441797 -0.001932501 -0.002799939 0.010212298 -0.002467675 -0.011883321 -0.003426608 0.000543051 0.017016366 0.000691941 -0.005463663 -0.007177656 0.003087249 -0.002443367 -0.003077673 -0.010025424 -0.013117362 0.000091027 0.000483505 -0.000222587 0.004142685 -0.004095561 0.001383196 -0.000640011 0.003856619 -0.001851379 -0.012265277 -0.002838258 -0.001183234 -0.005508089 0.010981112 -0.004706130 -0.017211838 0.011532814 -0.017721809 -0.014475856 -0.022735442 0.015615478 -0.002666837 -0.008900750 0.006754857 0.015991579 0.000193243 0.001267347 -0.015351130 -0.075186412 0.011675363 0.014888039 0.004439979 -0.000784659 -0.005259068 0.000476345 0.008813407 -0.005135081 -0.002965339 -0.008115257 -0.002864689 0.000023926 0.005281294 -0.003153687 -0.001940154 -0.004729732 -0.003975098 -0.002067314 -0.004382909 0.002845501 0.002022572 -0.005938587 -0.005390338 0.000944933 0.004028755 0.006050859 -0.000384220 0.007003915 0.001040059 -0.003603619 0.001065674 0.000050164 0.002851384 -0.001677098 -0.000892903 -0.001819652 0.001028882 -0.001432544 0.001335301 0.003458221 0.001606566 0.003577186 0.002693682 0.000245277 -0.001154920 -0.002904669 0.003860590 -0.001815986 -0.002837826 0.003620118 0.000021812 -0.000062576 -0.003904030 -0.000263890 0.002411781 -0.003663474 -0.003951873 -0.001968840 -0.007374252 -0.002711789 0.002240082 -0.003430670 -0.003095110 0.000423922 0.001598907 0.001054071 0.003122378 0.001612028 -0.000161482 -0.003465312 0.000437926 -0.000131543 -0.000856664 0.000418405 0.000208579 0.000821496 0.075186412 0.011976538 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1910.76132236144 -1910.76133735269 -0.000014991249 -1910.76133737949 -0.000000026801 -1910.76133739745 -0.000000017967 -1910.76133742164 -0.000000024189 -1910.76133742332 -0.000000001680 -1910.76133742344 -0.000000000114 -1910.76133742343 0.000000000012 -1910.76133742 8 1.903348117365e+03 -8.802070954429e+03 2.832367862020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 939524096 MDV= 939331459 LenX= 939331459 LenY= 939237382 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 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 V V V V V V V V V V V V V V V V V V V V -100.701964 -100.699526 -18.746473 -14.075383 -14.054827 -14.046657 -14.011986 -10.016566 -9.973248 -9.971202 -9.970124 -9.968251 -9.966983 -9.952420 -9.951190 -9.949736 -9.947882 -9.937843 -9.934988 -9.927788 -9.921495 -9.915583 -9.915196 -9.913730 -9.910128 -9.180557 -9.178116 -7.006277 -7.003872 -6.992759 -6.992499 -6.990308 -6.990030 -0.973161 -0.926842 -0.900338 -0.876699 -0.805306 -0.789727 -0.787312 -0.776745 -0.750762 -0.721775 -0.709555 -0.706693 -0.698634 -0.659532 -0.641070 -0.619954 -0.599231 -0.595589 -0.586046 -0.569633 -0.556636 -0.553390 -0.527809 -0.504409 -0.498882 -0.487578 -0.465157 -0.449264 -0.445468 -0.442300 -0.440478 -0.434367 -0.424457 -0.410332 -0.406938 -0.400342 -0.396547 -0.393148 -0.390637 -0.389553 -0.379715 -0.374317 -0.368429 -0.367173 -0.359748 -0.358872 -0.357635 -0.348192 -0.341909 -0.334591 -0.331317 -0.326238 -0.310863 -0.284888 -0.270463 -0.268900 -0.267139 -0.265584 -0.264121 -0.254898 -0.242437 -0.234627 -0.229109 -0.216847 -0.210808 -0.182270 -0.103872 -0.077136 -0.064410 -0.051206 -0.044846 -0.034571 -0.009732 0.004498 0.033791 0.054559 0.057299 0.068306 0.075380 0.076381 0.081815 0.088839 0.094702 0.097729 0.100258 0.105611 0.107262 0.112720 0.124152 0.132385 0.138191 0.138965 0.140317 0.143272 0.145893 0.149118 0.153223 0.157731 0.161521 0.171789 0.173568 0.184355 0.187498 0.190829 0.204071 0.210463 0.214152 0.216966 0.226982 0.229778 0.234040 0.246779 0.248801 0.252079 0.255579 0.263493 0.268269 0.271614 0.276887 0.278591 0.281974 0.287666 0.294417 0.303265 0.308304 0.311793 0.315326 0.318038 0.320799 0.322263 0.331151 0.345104 0.348940 0.357263 0.362599 0.363499 0.367250 0.371648 0.373181 0.378605 0.382277 0.387043 0.390728 0.395697 0.402878 0.407414 0.408121 0.408870 0.418636 0.427536 0.428379 0.433595 0.440202 0.447561 0.456855 0.463065 0.472107 0.479487 0.491081 0.498509 0.509526 0.518579 0.523447 0.532074 0.550298 0.569259 0.574813 0.583868 0.599313 0.606161 0.610130 0.611874 0.619179 0.621232 0.631844 0.644094 0.648527 0.659328 0.664968 0.673087 0.688197 0.697931 0.703415 0.713399 0.720268 0.731994 0.750348 0.754312 0.782613 0.809340 0.811633 0.823401 0.837462 0.847162 0.859397 0.861934 0.877019 0.886542 0.904234 0.916845 0.918335 0.925597 0.935470 0.944467 0.945648 0.975148 0.988396 0.998030 1.008918 1.016770 1.027272 1.048350 1.058411 1.065065 1.073800 1.077756 1.089259 1.102414 1.116620 1.120287 1.135779 1.137833 1.146637 1.159796 1.170880 1.174052 1.213590 1.239567 1.279733 1.296666 1.316641 1.330201 1.351859 1.388158 1.446655 1.473093 1.478845 1.520657 1.551124 1.679152 5.891089 5.892333 5.894742 5.897477 5.910672 5.913225 8.647313 8.662244 22.277528 22.292981 22.464358 22.475384 22.496162 22.498373 22.539695 22.563963 22.582784 22.585943 22.601858 22.604338 22.622158 22.650654 22.682728 22.702747 22.749720 22.800586 31.426982 31.494587 31.525629 31.538806 41.546221 217.520950 217.537887 137.017149 137.017146 29.117375 22.044946 22.047086 22.046498 22.046733 15.956767 15.957652 15.957653 15.956929 15.957991 15.958002 15.953295 15.955610 15.954387 15.955608 15.954177 15.955296 15.953785 15.953641 15.953210 15.953979 15.953812 15.955696 21.398430 21.398439 20.479903 20.479879 20.497472 20.497822 20.497481 20.497863 2.245483 2.396476 1.792486 1.830954 1.751800 2.219597 1.978327 2.204606 1.788193 1.662197 1.988939 1.698351 1.799120 1.939601 1.573905 1.786268 1.691952 1.665089 1.598512 1.579405 1.512096 1.561662 1.496611 1.271492 1.159977 1.314110 1.468730 1.493203 1.244126 1.149431 1.264985 1.405814 1.262210 1.379490 1.375997 1.441496 1.236675 1.265653 1.165638 1.339164 1.270805 1.849376 1.201248 1.601891 2.127129 1.341969 1.281386 1.405066 1.215562 1.442298 1.522617 1.468426 1.464192 1.522341 2.131383 2.010793 2.188196 2.076607 2.287433 1.185954 1.858399 1.168968 1.747971 2.191225 2.099552 1.731743 1.748414 1.747970 1.434829 2.021357 1.871548 2.471168 2.034330 1.850193 1.397750 1.186767 1.119600 1.454908 1.569784 1.796813 1.190993 1.527588 1.259908 1.505649 1.548693 1.692461 1.677103 1.271950 1.249597 1.688103 1.282028 1.143802 1.261399 1.363284 1.123042 1.253911 1.316866 1.511708 1.319988 1.597555 1.295106 1.463236 1.491893 1.037318 1.386211 1.443409 1.455441 1.367148 1.254080 1.945989 1.347269 1.475744 1.426450 1.407002 1.537056 1.661687 1.135567 1.621066 1.516954 1.466099 1.786332 1.515631 1.475321 1.718261 1.572838 1.895923 1.827815 1.427200 1.697508 1.449640 1.864095 1.991180 1.667009 2.185990 2.024476 2.124294 2.034011 1.908597 1.733522 1.784173 2.065954 1.835611 2.037175 1.771038 1.931251 1.955424 2.214723 2.381582 2.076770 1.821380 2.374343 2.331678 1.820898 2.151955 2.416967 1.910993 1.904896 2.324620 2.245783 2.430468 2.252985 2.540676 2.505291 1.823144 2.206818 1.971401 2.595737 2.793951 2.567531 2.073976 2.810534 2.876837 2.947452 2.241076 2.977865 2.304334 2.418127 2.384419 1.967286 2.875959 2.499489 3.133773 3.185159 3.089283 2.233994 2.291304 2.404662 2.876171 2.575449 2.630149 2.622528 2.680078 2.686238 2.679842 2.766939 2.917248 2.778738 2.992497 3.020989 2.838598 2.839387 2.848102 2.849168 2.895981 3.021679 2.873129 2.943291 3.001533 2.847941 3.057985 2.933353 2.681530 2.548844 2.750286 2.812108 2.605458 2.788844 2.856574 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0.56121 0.92192 0.89812 0.82558 0.16631 0.21038 0.27960 1.17442 0.81383 0.75408 0.42641 0.92061 0.88685 0.75973 -0.12137 -0.13594 0.18012 1.17429 0.81406 0.74343 0.55519 0.91644 0.91218 0.81456 0.03953 0.14465 0.26643 1.17429 0.81391 0.74858 0.45713 0.89130 0.90948 0.82624 -0.11652 -0.20749 0.18315 1.17439 0.81393 0.75249 0.59045 0.94099 0.92090 0.74577 0.12443 0.13440 0.21192 1.17449 0.81408 0.73635 0.77234 0.85468 0.80831 0.91585 0.21039 0.14762 0.15232 1.17448 0.81408 0.73619 0.77199 0.94491 0.72843 0.90629 0.27520 0.08803 0.14564 1.17418 0.81428 0.72153 0.74372 0.93535 0.87830 0.91986 0.26786 0.16816 0.21491 1.17435 0.81402 0.76267 0.54067 0.91877 0.89212 0.79198 0.05792 0.20215 0.24674 1.17449 0.81406 0.78945 0.22195 0.89114 0.84991 0.75839 0.11052 0.04697 0.16521 1.17440 0.81396 0.76088 0.43423 0.90672 0.91356 0.77156 -0.06839 -0.17919 0.19558 1.17439 0.81401 0.75603 0.56345 0.91233 0.94827 0.75167 -0.03042 0.17954 0.21509 1.17437 0.81404 0.75092 0.55479 0.92834 0.90983 0.78101 0.09371 0.06783 0.23916 1.17444 0.81418 0.77013 0.49674 0.94587 0.87601 0.75604 0.16554 0.10789 0.21604 1.17444 0.81418 0.76913 0.49386 0.89104 0.92862 0.75897 0.14084 0.14296 0.21364 0.51348 0.23480 0.51247 0.23602 0.51338 0.23754 0.51237 0.23387 0.51849 0.24656 0.51734 0.24467 0.51047 0.20455 0.51053 0.21911 0.51104 0.19403 0.51061 0.22142 0.51064 0.19408 0.51210 0.25054 0.50777 0.25897 0.50798 0.26097 0.51583 0.26897 0.49407 0.21993 0.50766 0.21997 0.51433 0.26125 0.51543 0.23733 0.51574 0.24102 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 Cl Cl O N N N N C C 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 -0.054538 -0.051306 -0.221483 -0.173852 0.051913 -0.409776 -0.002475 0.483898 -0.390200 -0.386551 -0.593550 0.341276 -0.380768 0.319930 -0.409663 -0.586425 -0.585239 -0.838152 -0.401370 0.177906 0.276693 -0.284363 -0.314007 -0.322874 -0.327680 0.251716 0.251510 0.249082 0.253755 0.234955 0.237992 0.284983 0.270354 0.294921 0.267973 0.295273 0.237363 0.233256 0.231050 0.215198 0.286001 0.272371 0.224418 0.247239 0.243248 0.00000 1.21256007e+00 -1.78009816e+00 4.67818136e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0820 -4.5246 1.1891 5.6022 -190.1680 -171.3797 -161.9112 8.1316 -2.6587 1.0704 -15.6817 3.1066 12.5751 8.1316 -2.6587 1.0704 -148.3990 -73.6984 -2.5435 -230.0915 55.1787 20.5689 -88.0502 -3.6841 8.5495 -26.7443 -29427.7438 -4041.3037 -375.5909 -382.2713 90.4175 -171.9688 -28.6587 102.0123 -11.3613 -5419.3985 -4272.6087 -688.8839 95.4834 53.5489 -15.0343 0 -1910.7613374 8.023E-9 2.201E-5 -11.6589508,2.3096887,9.3492622,6.0456336,-1.976681,0.79581 C01 [X(C18H20Cl2N4O1)] 1.2125601 -1.7800982 0.4678181 @ -0.000011216 0.000007356 -0.000010771 -0.000005875 -0.000010849 -0.000002925 0.000046113 0.000079862 -0.000018210 0.000000101 -0.000033200 -0.000002856 -0.000045778 0.000001922 0.000006164 0.000079836 -0.000000243 -0.000027159 -0.000016279 -0.000014955 0.000005852 0.000002518 0.000012346 0.000018524 -0.000000102 0.000022329 0.000000596 -0.000004622 0.000008380 -0.000023021 -0.000010865 0.000001528 -0.000017181 0.000007282 0.000001236 0.000002023 -0.000001654 -0.000005037 -0.000002572 -0.000010945 -0.000006054 0.000015523 0.000008586 0.000011495 0.000005112 0.000007008 -0.000016966 0.000008709 0.000003738 0.000017105 0.000002244 0.000001336 -0.000011538 0.000019226 0.000039933 -0.000015445 -0.000009671 -0.000114324 -0.000071077 0.000053442 0.000070872 -0.000000340 -0.000034729 -0.000067547 0.000014502 0.000012928 -0.000029136 -0.000031816 0.000022018 0.000030515 0.000011345 0.000003200 0.000022497 0.000001954 0.000004006 0.000010438 0.000000825 -0.000002928 0.000005851 0.000012435 -0.000006153 0.000002213 -0.000000637 0.000002296 -0.000005034 -0.000008222 0.000001600 -0.000008633 -0.000003000 -0.000010088 -0.000003370 -0.000003857 -0.000015396 -0.000002797 -0.000004636 -0.000005331 0.000000131 0.000005948 0.000002005 -0.000002999 -0.000003590 0.000004110 0.000002893 -0.000000451 -0.000010639 0.000004109 0.000001897 -0.000008469 0.000000958 0.000010319 0.000010578 -0.000005562 0.000004773 -0.000009474 0.000004941 -0.000000112 -0.000007029 -0.000005788 0.000007814 0.000011220 -0.000020420 -0.000006160 0.000010473 0.000014328 -0.000000591 -0.000003297 0.000010911 0.000015771 -0.000005113 -0.000000127 -0.000000547 0.000000755 -0.000004035 -0.000001818 0.000010410 359.12479999999977 AuxInfo=1/0/N:18,15,13,22,23,16,17,24,25,9,10,11,19,12,21,14,8,20,1,2,7,5,6,4,3/E:(4,5)(6,7)(8,9)(10,11)(19,20)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,25.1/rA:45ClClO1NN2NN2C3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4;s4;s4;s8;s11;s8;s12;s13s14;s1s9;s2s10;s12;s5s14;s3s6;s20;s21;s21;s7s22;s7s23;s9;s9;s10;s10;s11;s13;s15;s16;s16;s17;s17;s18;s18;s18;s19;s6;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000260052 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H20Cl2N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 359.12479999999977 0 1 AuxInfo=1/0/N:18,15,13,22,23,16,17,24,25,9,10,11,19,12,21,14,8,20,1,2,7,5,6,4,3/E:(4,5)(6,7)(8,9)(10,11)(19,20)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,25.1/rA:45ClClO1NN2NN2C3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4;s4;s4;s8;s11;s8;s12;s13s14;s1s9;s2s10;s12;s5s14;s3s6;s20;s21;s21;s7s22;s7s23;s9;s9;s10;s10;s11;s13;s15;s16;s16;s17;s17;s18;s18;s18;s19;s6;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10623.inp" -scrdir="/scratch/" chk=000260052-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 000260052 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 35 35 16 14 14 14 14 12 12 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 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 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 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 3 3 0 2 2 2 2 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 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| 0.000115 0.000023 0.010121 0.002989 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.183360e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2155.5936541766 306 704 306 99 99 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 0 359.12479999999977 AuxInfo=1/0/N:18,15,13,22,23,16,17,24,25,9,10,11,19,12,21,14,8,20,1,2,7,5,6,4,3/E:(4,5)(6,7)(8,9)(10,11)(19,20)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,25.1/rA:45ClClO1NN2NN2C3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4;s4;s4;s8;s11;s8;s12;s13s14;s1s9;s2s10;s12;s5s14;s3s6;s20;s21;s21;s7s22;s7s23;s9;s9;s10;s10;s11;s13;s15;s16;s16;s17;s17;s18;s18;s18;s19;s6;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.359815 0.000000 12.213029 10.108620 0.000000 4.150349 4.150616 8.788026 0.000000 9.582332 8.760952 2.817269 6.512952 0.000000 10.766860 10.110153 2.351845 7.867209 1.385709 0.000000 15.698547 15.029299 5.112852 13.013579 6.517170 5.148298 0.000000 4.952038 4.973283 7.508388 1.410084 5.131616 6.473508 11.617157 0.000000 2.804856 4.992862 10.020492 1.473738 7.575056 8.876720 13.988509 2.516530 0.000000 5.012074 2.802501 9.129452 1.474742 7.179556 8.564046 13.679160 2.516997 2.513968 0.000000 4.788329 6.341384 7.536357 2.474498 4.877031 6.092284 11.138640 1.428607 2.923702 3.831435 0.000000 6.014761 7.351231 6.500996 3.774777 3.728236 4.829530 9.792967 2.487950 4.333455 5.004567 1.410397 0.000000 6.325152 4.828277 6.337323 2.475848 4.257326 5.642148 10.761672 1.431643 3.832897 2.922862 2.445014 2.846245 0.000000 7.187226 7.245862 5.122713 4.288408 2.423454 3.671473 8.782634 2.878336 5.209463 5.215599 2.453640 1.432145 2.468968 0.000000 7.283843 6.070504 5.056561 3.749192 2.859187 4.244141 9.366304 2.456339 4.972585 4.320690 2.800268 2.453724 1.398144 1.425295 0.000000 1.890266 5.988630 10.567925 2.482985 8.050858 9.302866 14.329661 3.284539 1.540847 3.377922 3.429884 4.735726 4.568861 5.701140 5.597130 0.000000 6.009211 1.889267 9.255148 2.485661 7.518474 8.886294 13.941008 3.293866 3.378261 1.540820 4.576730 5.643822 3.440922 5.726501 4.744637 4.596994 0.000000 6.337011 8.766056 7.120076 4.997044 4.321733 5.092749 9.639757 3.862030 5.216178 6.343708 2.524782 1.521995 4.367635 2.582124 3.868798 5.427507 6.995561 0.000000 8.485621 8.527805 4.129789 5.750091 1.322208 2.305304 7.348369 4.340018 6.643243 6.637626 3.803559 2.525253 3.796290 1.461941 2.502304 7.070372 7.082624 2.999544 0.000000 11.992432 10.665008 1.260672 8.863442 2.422924 1.403148 4.369309 7.507956 9.979056 9.396798 7.297830 6.109398 6.502925 4.844952 5.130756 10.448833 9.623529 6.478037 3.600108 0.000000 13.194343 12.173260 2.427787 10.257683 3.747345 2.446135 2.859746 8.878866 11.309966 10.856659 8.538351 7.263730 7.947282 6.112984 6.559484 11.722622 11.103927 7.390687 4.745523 1.511454 0.000000 14.447120 12.915269 2.884056 11.334204 4.893562 3.694787 2.449668 9.981394 12.443753 11.836648 9.734169 8.497810 8.961634 7.293375 7.602087 12.939009 11.961232 8.685146 5.980003 2.506700 1.417129 0.000000 13.281749 13.008061 3.695173 10.709373 4.306878 2.945832 2.450278 9.308836 11.644084 11.442702 8.783686 7.436582 8.533493 6.463963 7.141619 11.918705 11.823735 7.304467 5.027381 2.593207 1.419294 2.429199 0.000000 15.608769 14.319787 4.280009 12.637324 6.144640 4.854843 1.368991 11.266458 13.702413 13.189723 10.932248 9.645175 10.296711 8.512580 8.921637 14.152630 13.338870 9.682526 7.138884 3.805864 2.438471 1.410856 2.767204 0.000000 14.585771 14.402932 4.842012 12.106724 5.710790 4.338788 1.365740 10.703389 13.014526 12.854879 10.134638 8.768166 9.944686 7.847024 8.551877 13.268588 13.224156 8.523727 6.399474 3.862698 2.440617 2.765775 1.413809 2.329497 0.000000 2.977663 4.568122 10.831806 2.112073 8.486064 9.810055 14.940671 3.382052 1.104187 2.570371 3.954575 5.356881 4.557925 6.164700 5.797879 2.169854 3.146040 6.252391 7.609970 10.865117 12.228706 13.316390 12.625437 14.600561 14.003250 0.000000 2.934341 5.712422 9.985194 2.134117 7.436235 8.676717 13.724405 2.711579 1.104162 3.371241 2.658599 3.986894 4.096687 5.036508 5.044708 2.181241 3.953537 4.655200 6.402856 9.845198 11.117118 12.260256 11.400794 13.480053 12.740318 1.770267 0.000000 4.599322 2.954210 10.163539 2.111484 8.187281 9.567250 14.682121 3.379667 2.568918 1.104322 4.553680 5.821942 3.951268 6.164474 5.338914 3.145008 2.169042 7.066918 7.600509 10.420270 11.870863 12.875597 12.414079 14.221743 13.825353 2.313842 3.589711 0.000000 5.728586 2.951146 8.547652 2.134806 6.777174 8.152489 13.195168 2.708864 3.371047 1.103835 4.091227 5.075901 2.651595 5.039704 3.975718 3.952525 2.181332 6.499167 6.385552 8.890543 10.362835 11.319895 10.982110 12.680779 12.394936 3.590754 4.230956 1.770397 0.000000 3.940503 6.791846 8.550216 2.723908 5.831717 6.973973 11.920445 2.193277 2.574189 4.193692 1.094377 2.146653 3.446394 3.431020 3.894378 2.913338 4.984884 2.672323 4.668796 8.236127 9.410102 10.637843 9.553796 11.790082 10.867432 3.615855 2.062720 4.711742 4.642530 0.000000 6.799790 3.997005 6.572651 2.738615 4.876995 6.249336 11.272447 2.204027 4.207449 2.588266 3.450294 3.939246 1.093479 3.444420 2.147472 4.992041 2.934126 5.460875 4.649539 6.932064 8.421858 9.332446 9.129034 10.705390 10.538395 4.728815 4.656901 3.628325 2.070310 4.374009 0.000000 8.317910 6.325458 4.185693 4.638153 2.498961 3.830389 8.803265 3.450260 5.950381 4.962876 3.894961 3.437331 2.165825 2.165695 1.094806 6.582737 5.247496 4.743205 2.688113 4.463061 5.951402 6.884869 6.694473 8.246343 8.097040 6.710610 6.079346 5.997764 4.454855 4.988943 2.470511 0.000000 2.433812 5.694047 10.904502 2.809512 8.523569 9.803157 14.831070 3.767651 2.207284 3.244135 4.197980 5.477314 4.857009 6.272542 5.976905 1.100081 4.595643 6.293495 7.650387 10.874648 12.184495 13.379960 12.422790 14.618251 13.786918 2.513358 3.108819 2.740551 3.673135 3.866852 5.079313 6.869484 0.000000 2.434381 6.637465 9.974537 2.784144 7.388694 8.578887 13.515702 3.107158 2.208456 3.878903 2.931513 4.065006 4.349197 5.079833 5.163057 1.099254 5.169709 4.639438 6.362353 9.765244 10.978050 12.241331 11.083935 13.411181 12.411329 3.103909 2.567847 3.864864 4.248965 2.417291 4.942956 6.167837 1.806912 0.000000 5.710606 2.433097 10.040818 2.794898 8.188682 9.539202 14.603684 3.754352 3.229936 2.206447 4.840437 5.992648 4.189453 6.270720 5.459523 4.587516 1.100175 7.212827 7.642588 10.343444 11.797167 12.666574 12.481174 14.026921 13.870460 2.734950 3.652233 2.523625 3.109601 5.047076 3.873230 6.059271 4.700097 5.295101 0.000000 6.671685 2.433806 8.353261 2.805369 6.733119 8.073968 13.062521 3.137875 3.903436 2.209752 4.383693 5.238546 2.953798 5.128540 4.091582 5.188257 1.099280 6.628536 6.392964 8.753374 10.232136 11.033256 11.014967 12.414299 12.402246 3.888546 4.280382 3.103777 2.556713 4.966739 2.431230 4.489836 5.319389 5.589309 1.807225 0.000000 5.559814 8.886955 8.211070 4.923893 5.405943 6.194733 10.669021 4.030819 4.825244 6.361598 2.602333 2.174293 4.849310 3.489862 4.627879 4.928583 7.064267 1.102755 4.084994 7.580781 8.478350 9.774907 8.345086 10.750940 9.530009 5.835156 4.152413 6.955222 6.662485 2.277378 5.925878 5.596565 5.885185 4.166093 7.145898 6.838612 0.000000 7.157821 9.243212 6.943259 5.686129 4.260219 4.862462 9.194929 4.524086 5.928201 7.001420 3.266093 2.188849 4.897473 2.921315 4.253158 6.321545 7.456064 1.106501 3.001169 6.232742 7.050352 8.283661 6.971762 9.233614 8.133244 6.899578 5.253691 7.792099 7.194737 3.445723 5.967449 5.013477 7.226754 5.617825 7.619282 6.972088 1.779904 0.000000 6.848467 9.475382 6.988112 5.688418 4.250269 4.846800 9.150883 4.526192 5.946904 6.988128 3.267302 2.189877 4.899529 2.918180 4.252027 5.929987 7.773009 1.106500 2.992950 6.239120 7.030591 8.389792 6.777369 9.311427 7.956681 7.024502 5.496908 7.680300 7.014166 3.443480 5.972671 5.012673 6.712784 5.009576 8.078680 7.422037 1.780176 1.783144 0.000000 8.633412 9.425190 4.730674 6.354294 2.122657 2.539943 7.133713 4.964884 7.058629 7.391444 4.137450 2.734350 4.671057 2.206019 3.485197 7.394749 7.880723 2.593113 1.108171 3.940661 4.797953 6.099479 4.796261 7.109644 6.081072 8.066159 6.689627 8.306531 7.228674 4.809810 5.607875 3.786864 8.068837 6.608119 8.346981 7.235023 3.685397 2.408931 2.398857 0.000000 10.849653 10.808184 3.250611 8.265082 2.104693 1.031701 4.886125 6.855359 9.145311 9.099087 6.266215 4.908706 6.202585 3.979089 4.826991 9.509566 9.470717 4.854564 2.517965 2.105177 2.566278 3.898219 2.588659 4.841892 3.914918 10.118999 8.850225 10.076758 8.763361 7.036540 6.924480 4.599310 10.086351 8.724973 10.052258 8.691068 5.930896 4.520372 4.503813 2.278420 0.000000 14.562559 12.469208 2.577628 11.228053 4.997911 4.001378 3.435769 9.921251 12.407631 11.615067 9.814998 8.662408 8.808602 7.380420 7.503232 12.993691 11.630455 9.012498 6.183721 2.682921 2.173278 1.093906 3.423243 2.191226 3.859333 13.221211 12.265691 12.670162 11.078533 10.770181 9.068163 6.688351 13.396359 12.368596 12.355317 10.667009 10.108188 8.619636 8.822321 6.468428 4.423472 0.000000 12.464095 12.689692 4.062462 10.120958 3.971505 2.728357 3.418807 8.723839 10.980324 10.934697 8.103684 6.744463 8.062791 5.890144 6.697007 11.156365 11.427477 6.509638 4.470978 2.872629 2.205723 3.441681 1.096105 3.860830 2.168278 11.996869 10.730763 11.864835 10.499220 8.815235 8.739156 6.383961 11.674167 10.274940 12.065566 10.685582 7.519004 6.256410 5.883330 4.111571 2.159204 4.356837 0.000000 16.585207 14.980816 4.967905 13.505587 7.062927 5.822283 2.091112 12.151958 14.604409 13.999355 11.873478 10.609939 11.133764 9.445661 9.778596 15.105531 14.073821 10.688811 8.102666 4.689429 3.439564 2.184409 3.862093 1.095414 3.304020 15.473431 14.388575 15.044512 13.478543 12.751119 11.482547 9.049303 15.558374 14.393290 14.766804 13.119192 11.759677 10.210706 10.357528 8.117751 5.868533 2.543416 4.954858 0.000000 14.823161 15.121230 5.816905 12.603971 6.376710 5.039680 2.089584 11.202445 13.429814 13.428173 10.530142 9.146284 10.543613 8.349480 9.166508 13.591215 13.877761 8.745927 6.908344 4.770630 3.441639 3.861100 2.185796 3.305615 1.095908 14.450475 13.126542 14.365460 12.990942 11.187418 11.200438 8.802633 14.131683 12.683966 14.499626 13.098342 9.694049 8.371612 8.086404 6.450854 4.462263 4.954319 2.502980 4.173172 0.000000 C18H20Cl2N4O 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 0 359.12479999999977 AuxInfo=1/0/N:18,15,13,22,23,16,17,24,25,9,10,11,19,12,21,14,8,20,1,2,7,5,6,4,3/E:(4,5)(6,7)(8,9)(10,11)(19,20)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,25.1/rA:45ClClO1NN2NN2C3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4;s4;s4;s8;s11;s8;s12;s13s14;s1s9;s2s10;s12;s5s14;s3s6;s20;s21;s21;s7s22;s7s23;s9;s9;s10;s10;s11;s13;s15;s16;s16;s17;s17;s18;s18;s18;s19;s6;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3203144 0.0510507 0.0445592 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= 19701 NPrTT= 98486 LenC2= 14130 LenP2D= 42677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.64D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 271 271 271 272 272 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1910.39067659108 -1910.47666000357 -0.085983412489 -1910.52000196044 -0.043341956875 -1910.10731898520 0.412682975245 -1910.73294891159 -0.625629926388 -1910.75389437512 -0.020945463532 -1910.76036469430 -0.006470319183 -1910.76099312098 -0.000628426680 -1910.76105016956 -0.000057048579 -1910.76106263846 -0.000012468896 -1910.76132210009 -0.000259461628 -1910.76132508846 -0.000002988372 -1910.76132230932 0.000002779140 -1910.76132833414 -0.000006024823 -1910.76132861268 -0.000000278538 -1910.76132862468 -0.000000012000 -1910.76132862521 -0.000000000534 -1910.76132862525 -0.000000000034 -1910.76132862532 -0.000000000071 -1910.76132863 19 1.903348174227e+03 -8.802071094910e+03 2.832367937881e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303724 IEndB= 303724 NGot= 939524096 MDV= 939330955 LenX= 939330955 LenY= 939236878 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= 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= 939523336 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= 590000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 1.86D+03 3.45D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 5.45D+02 6.83D+00. 135 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 2.06D+00 1.11D-01. 135 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 1.78D-03 5.90D-03. 102 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 3.68D-07 5.94D-05. 15 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 3.23D-11 7.58D-07. 2 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 4.54D-15 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 659 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 319.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 561.448 -11.888 269.106 -0.594 -12.091 127.096 931.741 -52.759 543.959 5.379 -41.814 209.769 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5315.500S 2018-02-20T12:30:45.000+01:00 -100.70196 -100.69953 -18.74647 -14.07538 -14.05483 -14.04666 -14.01199 -10.01657 -9.97325 -9.97120 -9.97012 -9.96825 -9.96698 -9.95242 -9.95119 -9.94974 -9.94788 -9.93784 -9.93499 -9.92779 -9.92149 -9.91558 -9.91520 -9.91373 -9.91013 -9.18056 -9.17812 -7.00628 -7.00387 -6.99276 -6.99250 -6.99031 -6.99003 -0.97316 -0.92684 -0.90034 -0.87670 -0.80531 -0.78973 -0.78731 -0.77674 -0.75076 -0.72177 -0.70955 -0.70669 -0.69863 -0.65953 -0.64107 -0.61995 -0.59923 -0.59559 -0.58605 -0.56963 -0.55664 -0.55339 -0.52781 -0.50441 -0.49888 -0.48758 -0.46516 -0.44926 -0.44547 -0.44230 -0.44048 -0.43437 -0.42446 -0.41033 -0.40694 -0.40034 -0.39655 -0.39315 -0.39064 -0.38955 -0.37971 -0.37432 -0.36843 -0.36717 -0.35975 -0.35887 -0.35763 -0.34819 -0.34191 -0.33459 -0.33132 -0.32624 -0.31086 -0.28489 -0.27046 -0.26890 -0.26714 -0.26558 -0.26412 -0.25490 -0.24244 -0.23463 -0.22911 -0.21685 -0.21081 -0.18227 -0.10387 -0.07714 -0.06441 -0.05120 -0.04485 -0.03457 -0.00973 0.00450 0.03379 0.05456 0.05730 0.06831 0.07538 0.07638 0.08181 0.08884 0.09470 0.09773 0.10026 0.10561 0.10726 0.11272 0.12415 0.13239 0.13819 0.13897 0.14032 0.14327 0.14589 0.14912 0.15322 0.15773 0.16152 0.17179 0.17357 0.18436 0.18750 0.19083 0.20407 0.21046 0.21415 0.21697 0.22698 0.22978 0.23404 0.24678 0.24881 0.25208 0.25558 0.26350 0.26827 0.27162 0.27689 0.27860 0.28198 0.28767 0.29442 0.30326 0.30831 0.31179 0.31533 0.31803 0.32080 0.32226 0.33115 0.34511 0.34894 0.35727 0.36260 0.36350 0.36726 0.37165 0.37318 0.37861 0.38228 0.38704 0.39073 0.39570 0.40287 0.40741 0.40812 0.40887 0.41864 0.42754 0.42838 0.43359 0.44020 0.44756 0.45685 0.46307 0.47211 0.47949 0.49108 0.49851 0.50953 0.51858 0.52345 0.53208 0.55030 0.56926 0.57481 0.58387 0.59931 0.60616 0.61013 0.61188 0.61918 0.62123 0.63184 0.64409 0.64853 0.65932 0.66497 0.67309 0.68819 0.69793 0.70341 0.71340 0.72027 0.73199 0.75035 0.75431 0.78261 0.80934 0.81163 0.82340 0.83746 0.84716 0.85940 0.86194 0.87702 0.88654 0.90424 0.91685 0.91833 0.92560 0.93547 0.94447 0.94565 0.97515 0.98839 0.99803 1.00892 1.01677 1.02727 1.04835 1.05841 1.06507 1.07380 1.07776 1.08926 1.10241 1.11662 1.12029 1.13578 1.13783 1.14663 1.15979 1.17088 1.17405 1.21360 1.23957 1.27974 1.29667 1.31664 1.33020 1.35186 1.38816 1.44666 1.47310 1.47885 1.52066 1.55112 1.67916 5.89108 5.89233 5.89474 5.89748 5.91068 5.91323 8.64732 8.66225 22.27753 22.29298 22.46436 22.47539 22.49616 22.49837 22.53970 22.56396 22.58278 22.58594 22.60186 22.60434 22.62216 22.65065 22.68273 22.70275 22.74972 22.80059 31.42698 31.49459 31.52563 31.53881 41.54622 217.52095 217.53789 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 Cl Cl O N N N N C C 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 -0.054538 -0.051308 -0.221485 -0.173848 0.051916 -0.409777 -0.002489 0.483887 -0.390233 -0.386535 -0.593553 0.341267 -0.380735 0.319956 -0.409676 -0.586402 -0.585244 -0.838144 -0.401387 0.177911 0.276704 -0.284371 -0.314024 -0.322857 -0.327661 0.251723 0.251516 0.249078 0.253752 0.234949 0.237983 0.284987 0.270351 0.294917 0.267972 0.295273 0.237358 0.233253 0.231049 0.215196 0.285998 0.272369 0.224419 0.247238 0.243247 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 Cl Cl O N N N N C C C C C C C C C C C C C C C C C C -0.054538 -0.051308 -0.221485 -0.173848 0.051916 -0.123778 -0.002489 0.483887 0.113005 0.116295 -0.358604 0.341267 -0.142753 0.319956 -0.124689 -0.021133 -0.021999 -0.136485 -0.186191 0.177911 0.276704 -0.012002 -0.089605 -0.075619 -0.084415 0.00000 1.19811338e+00 -1.78291148e+00 4.93514601e-01 5.61448022e+02 -1.18881844e+01 2.69106079e+02 -5.94069901e-01 -1.20905711e+01 1.27095626e+02 -4.5041 -2.0579 0.0010 0.0012 0.0017 4.5416 15.0356 17.3261 23.8290 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 14.9860 17.2870 23.7719 28.9283 38.9687 42.6741 47.8358 65.1550 89.3280 102.2952 113.7304 127.0102 156.1063 165.9423 176.3180 188.6212 203.2395 211.0867 219.3181 222.3487 243.9800 249.8568 275.5821 335.6898 349.1725 365.7484 382.5340 401.3577 411.0760 427.7708 467.2608 489.4638 510.5752 536.6346 554.3404 591.1035 597.8027 623.7241 659.6889 667.5245 669.6897 687.5678 699.3260 705.0010 740.5158 752.1887 783.2308 789.1393 811.2836 828.7616 836.6899 854.5262 877.2100 889.5193 905.3701 933.2552 957.0625 963.2018 964.7790 986.4029 989.1070 997.7445 1005.9368 1024.7203 1035.1027 1037.1058 1041.5578 1050.3866 1061.1906 1085.5848 1106.6240 1118.9239 1136.2546 1175.3646 1212.5731 1217.6809 1221.3669 1242.0984 1253.9354 1257.1893 1264.2017 1282.1923 1293.3956 1299.8775 1305.3089 1324.0274 1337.8114 1352.0588 1354.1567 1373.6701 1394.7591 1399.3156 1400.8424 1441.5189 1458.8771 1459.9130 1460.6856 1475.1814 1478.1078 1486.6657 1500.9710 1506.1822 1516.7343 1544.3388 1546.9005 1573.6280 1582.7903 1616.5402 1626.3389 2974.5563 2983.6525 3015.9184 3021.0545 3051.9046 3063.0414 3063.3829 3071.8457 3077.2341 3085.6206 3122.9121 3140.8001 3145.9222 3147.3398 3147.6034 3148.1315 3148.3972 3168.7572 3174.2543 3375.9854 7.9803 5.9774 10.5114 11.6026 5.5563 6.6199 5.8584 5.2923 3.8263 4.7529 3.2342 2.7873 1.1622 6.0121 5.4380 3.4379 3.3784 5.8221 4.5812 4.6661 4.2412 3.5027 4.6980 4.1517 5.7452 2.5012 4.4043 4.3281 4.8708 4.5194 3.0732 4.8372 4.2315 4.8934 4.2357 2.9536 4.4745 1.2755 6.3687 7.0587 7.2718 4.5211 5.3889 4.7610 3.1582 2.9410 1.1263 1.1923 3.9446 1.4064 1.6950 1.5101 5.1514 1.2612 5.2057 1.5200 3.1202 2.1797 1.9089 1.4470 1.3566 1.4145 1.5547 6.7179 3.7164 3.7485 1.5663 1.6358 2.1624 1.6338 2.6308 1.4676 2.8701 1.4939 1.7732 1.3481 2.0160 2.8136 1.1758 1.1870 1.5066 1.5735 1.1948 6.2089 1.4222 1.5398 1.7435 1.2507 1.4590 2.8799 1.9164 1.7242 1.5274 2.6212 1.1303 1.0972 1.8357 1.0465 1.3442 1.1532 1.6980 1.1399 2.4623 6.8802 6.5896 5.3926 5.5140 8.1849 6.4058 1.0424 1.0810 1.0601 1.0608 1.0976 1.0570 1.0578 1.1033 1.1039 1.0979 1.0876 1.0897 1.0995 1.0979 1.0973 1.1032 1.1001 1.0959 1.0965 1.0750 0.0011 0.0011 0.0035 0.0057 0.0050 0.0071 0.0079 0.0132 0.0180 0.0293 0.0246 0.0265 0.0167 0.0975 0.0996 0.0721 0.0822 0.1528 0.1298 0.1359 0.1487 0.1288 0.2102 0.2756 0.4127 0.1971 0.3797 0.4108 0.4849 0.4873 0.3953 0.6828 0.6499 0.8303 0.7669 0.6080 0.9421 0.2924 1.6330 1.8532 1.9215 1.2593 1.5528 1.3942 1.0204 0.9804 0.4071 0.4375 1.5297 0.5691 0.6991 0.6497 2.3355 0.5880 2.5141 0.7800 1.6839 1.1915 1.0468 0.8295 0.7820 0.8297 0.9269 4.1562 2.3461 2.3755 1.0011 1.0634 1.4347 1.1344 1.8982 1.0826 2.1832 1.2160 1.5361 1.1777 1.7718 2.5575 1.0893 1.1053 1.4187 1.5241 1.1776 6.1812 1.4277 1.5904 1.8385 1.3470 1.5763 3.2018 2.1965 1.9891 1.7659 3.2091 1.4174 1.3778 2.3076 1.3417 1.7303 1.5017 2.2539 1.5236 3.3374 9.6679 9.2904 7.8678 8.1389 12.6019 9.9826 5.4341 5.6699 5.6810 5.7041 6.0235 5.8427 5.8486 6.1340 6.1591 6.1587 6.2495 6.3335 6.4110 6.4077 6.4052 6.4419 6.4248 6.4834 6.5092 7.2188 0.0182 1.6636 0.5115 0.5992 1.5069 0.1809 0.9625 0.8668 4.4420 6.6390 3.9697 1.4409 1.4081 8.6298 0.6310 4.2544 6.9355 15.4195 3.4350 5.7019 6.0102 6.6269 6.5993 9.6530 5.2346 0.3638 2.3330 3.1754 4.0721 9.5594 7.3226 1.7009 6.5883 7.6141 11.0424 1.0603 2.9858 79.8168 1.9974 64.3460 78.6074 23.9898 83.5953 20.6361 1.5167 9.2278 2.7880 9.8699 11.4929 25.4762 37.5458 23.7923 0.5291 3.7038 32.9737 28.3589 1.5919 25.5188 0.3368 2.7748 2.3523 4.4953 15.4743 20.0919 0.8885 0.6049 6.4227 11.2507 20.6577 19.4081 4.0582 46.8319 200.0315 33.1388 46.8022 21.0123 30.5254 208.5067 16.1553 24.3240 11.0241 161.9992 6.4698 0.8797 30.9831 5.2594 60.6938 1.6970 140.3560 31.8918 96.5666 22.4548 4.5797 22.0259 25.8163 7.0133 13.8863 13.6697 18.4004 29.7594 400.1115 40.9393 61.4189 39.8497 26.1456 267.7810 31.9850 304.1344 417.7572 9.3953 78.2019 22.5924 29.5834 17.8110 4.9516 24.7713 8.9670 7.3217 21.7820 12.6358 33.6514 17.0815 25.4766 13.8211 11.1602 7.3458 19.3993 6.8529 22.6187 17 17 8 7 7 7 7 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