Gaussian 09 GINC-KIMIK2029 CBGUSER 000240173 EM64L-G09RevD.01 2-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 395.1535999999997 0 1 AuxInfo=1/0/N:27,26,25,24,17,18,10,11,13,14,8,9,22,21,23,12,16,15,7,20,19,28,1,2,6,5,3,4/E:(5,6)(7,8)(9,10)(11,12)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,28.1/rA:48ClClOO1NN2C3CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s7;s7;;s1s8;s2s9;;s15;s10s12;s11s12;s6;s19;s15s19;s16s20;s6s12;s15;s16;s24;s25s26;s3s4s20;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s17;s18;s21;s22;s23;s24;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9350.inp" -scrdir="/scratch/" chk=000240173.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 000240173 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 35 35 16 16 14 14 12 12 12 12 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 15.9949146 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 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 18 19 19 20 20 21 22 23 24 24 25 25 26 26 27 13 14 28 48 28 7 8 9 19 23 10 11 13 29 30 14 31 32 17 33 18 34 17 18 23 35 36 37 38 16 21 24 22 25 39 40 20 21 22 28 41 42 43 26 44 27 45 27 46 47 1.7853 1.7854 1.3795 0.9959 1.2132 1.4187 1.4842 1.4842 1.4199 1.2983 1.4167 1.4151 1.5327 1.1181 1.1156 1.5328 1.118 1.1156 1.3899 1.0879 1.3908 1.088 1.4069 1.4065 1.4726 1.1096 1.1077 1.1077 1.1097 1.423 1.42 1.4359 1.4204 1.4345 1.0925 1.0953 1.4405 1.3876 1.384 1.4726 1.091 1.0954 1.1074 1.3695 1.0892 1.3694 1.0898 1.4299 1.0902 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 7 7 8 19 5 5 10 5 5 5 13 13 29 5 5 5 14 14 31 7 7 17 7 7 18 17 17 18 1 1 1 8 8 35 2 2 2 9 9 37 16 16 21 15 15 22 10 10 12 11 11 12 6 6 20 19 19 22 15 15 19 16 16 20 6 6 12 15 15 26 16 16 27 24 24 27 25 25 26 3 3 4 3 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 48 8 9 9 23 10 11 11 13 29 30 29 30 30 14 31 32 31 32 32 17 33 33 18 34 34 18 23 23 8 35 36 35 36 36 9 37 38 37 38 38 21 24 24 22 25 25 12 39 39 12 40 40 20 21 21 22 28 28 19 41 41 20 42 42 12 43 43 26 44 44 27 45 45 27 46 46 26 47 47 4 20 20 112.0837 119.2437 119.2393 114.777 124.4157 120.4317 120.5638 118.8547 113.4772 108.5875 108.6123 110.1435 110.2228 105.4683 113.4519 108.593 108.641 110.1598 110.2063 105.4615 120.2146 120.7644 119.012 120.2643 120.8358 118.8914 118.825 119.0804 122.0939 108.1127 108.0648 108.1094 112.1157 112.2643 108.0219 108.1197 108.111 108.0769 112.2775 112.0946 108.01 119.511 118.8971 121.591 119.0481 119.3225 121.6294 120.9429 119.2557 119.7993 120.8978 119.807 119.2948 122.7389 117.4548 119.4294 119.8782 120.8651 119.2543 120.9887 119.2571 119.7444 121.0941 119.1858 119.7193 119.8577 125.0538 115.0874 120.3785 118.463 121.1584 120.4274 118.5268 121.0458 120.6938 120.878 118.4282 120.28 121.1096 118.6104 118.6114 111.228 130.1253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 48 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 23 23 19 19 5 5 11 11 5 5 10 10 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 7 7 33 33 7 7 34 34 18 18 23 23 17 17 23 23 17 17 18 18 21 21 24 24 16 16 24 24 16 16 21 21 15 15 25 25 15 15 22 22 6 6 21 21 6 6 20 20 19 19 28 28 19 19 22 22 15 15 44 44 16 16 45 45 24 24 46 46 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 28 28 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 19 19 23 23 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 23 23 23 23 16 16 16 16 21 21 21 21 24 24 24 24 22 22 22 22 25 25 25 25 20 20 20 20 21 21 21 21 22 22 22 22 28 28 28 28 26 26 26 26 27 27 27 27 27 27 27 27 4 20 10 11 10 11 13 29 30 13 29 30 14 31 32 14 31 32 20 21 12 43 17 33 17 33 18 34 18 34 1 35 36 1 35 36 1 35 36 2 37 38 2 37 38 2 37 38 12 39 12 39 12 40 12 40 10 39 10 39 11 40 11 40 6 43 6 43 22 25 22 25 19 41 19 41 26 44 26 44 20 42 20 42 27 45 27 45 22 28 22 28 15 41 15 41 16 42 16 42 3 4 3 4 27 46 27 46 26 47 26 47 25 47 25 47 1.4375 179.492 -167.4552 17.0441 -17.7039 166.7955 70.2223 -52.6099 -166.8252 -80.8218 156.346 42.1307 -69.9397 52.9003 167.1253 81.1057 -156.0542 -41.8292 63.1465 -123.9508 -179.1752 0.4279 -175.4495 3.4486 0.1272 179.0254 175.5787 -3.3435 0.008 -178.9142 179.3135 60.2948 -61.5234 -58.7161 -177.7347 60.4471 57.2519 -61.7667 176.4151 -179.7852 61.0371 -60.7598 58.2429 -60.9348 177.2684 -57.7167 -176.8943 61.3088 -0.2995 -179.7651 -179.2169 1.3175 0.0268 179.807 178.9698 -1.25 0.3297 179.7924 -179.3778 0.085 -0.1925 -179.9738 179.5057 -0.2756 171.7954 -7.8459 -7.9021 172.4567 -0.748 179.3138 179.5928 -0.3453 0.6399 -178.2168 -179.7104 1.4329 0.2285 -179.9204 -179.4232 0.4279 -0.8157 179.5113 179.121 -0.552 0.2538 -179.6984 -179.6827 0.3651 170.2366 -10.3344 -2.5315 176.8974 -172.1659 6.6853 0.9809 179.8321 2.451 -177.8777 -176.9871 2.6841 148.9444 -33.2893 -31.6231 146.1432 -0.0124 179.9339 -179.8594 0.0869 -0.0368 -179.9856 179.9142 -0.0346 -0.0857 179.8643 179.9667 -0.0833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 288 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 48 48 48 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= 23436 NPrTT= 118016 LenC2= 16897 LenP2D= 51010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 3.15D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00334 0.00345 0.00557 0.00830 0.00984 0.01108 0.01495 0.01710 0.01716 0.01732 0.01734 0.01768 0.01829 0.01887 0.01919 0.01925 0.01932 0.01951 0.01972 0.02017 0.02043 0.02052 0.02063 0.02067 0.02072 0.02089 0.02091 0.02122 0.02127 0.02168 0.02196 0.02287 0.02394 0.02835 0.03455 0.04279 0.04816 0.04991 0.05365 0.05470 0.05726 0.05746 0.05756 0.06091 0.09215 0.09261 0.12852 0.12988 0.15373 0.15802 0.15976 0.15992 0.15999 0.16000 0.16000 0.16000 0.16003 0.16005 0.16007 0.16024 0.16057 0.16089 0.16146 0.16223 0.19758 0.21973 0.22000 0.22004 0.22099 0.22200 0.22354 0.22690 0.23052 0.23232 0.23843 0.23930 0.24556 0.24628 0.24763 0.24927 0.24985 0.25029 0.25080 0.25197 0.26217 0.27298 0.28946 0.29191 0.29462 0.30862 0.31904 0.32012 0.32452 0.32636 0.32719 0.32740 0.32787 0.32976 0.33406 0.34191 0.34217 0.34351 0.34491 0.34550 0.34704 0.34798 0.34852 0.34925 0.34990 0.35151 0.35276 0.35484 0.36551 0.37361 0.38233 0.38359 0.40115 0.40234 0.40817 0.41346 0.41381 0.42120 0.42415 0.43946 0.44259 0.45646 0.46319 0.47092 0.47327 0.48298 0.48428 0.48994 0.49162 0.51833 0.55833 0.68302 0.95898 RFO step: Lambda=-1.04009702D-07. 1 2 3 0.00244084 0.00000186 0.00000000 0.00000106 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 3.57021 3.57160 2.67001 1.87982 2.37563 2.66737 2.78686 2.78604 2.66278 2.46921 2.70313 2.71084 2.91369 2.08813 2.08552 2.91406 2.08747 2.08621 2.65406 2.06639 2.64586 2.06676 2.68217 2.68776 2.77025 2.07861 2.07757 2.07765 2.07883 2.74036 2.69203 2.71452 2.68969 2.71250 2.07330 2.06921 2.75742 2.66065 2.65895 2.80640 2.06977 2.06757 2.09136 2.63790 2.07163 2.63688 2.07217 2.71112 2.07073 2.06958 1.87952 2.11150 2.11118 2.06050 2.18870 2.11829 2.11283 2.05205 1.95376 1.93122 1.89963 1.91241 1.90292 1.86134 1.95687 1.92631 1.90165 1.91160 1.90350 1.86127 2.10701 2.10998 2.06619 2.11234 2.10533 2.06549 2.05690 2.09828 2.12795 1.90360 1.84605 1.84837 1.96424 1.96457 1.92922 1.90315 1.84891 1.84347 1.96449 1.96599 1.92978 2.07624 2.07124 2.13563 2.06703 2.08475 2.13139 2.12138 2.07832 2.08345 2.11657 2.10416 2.06244 2.16626 2.04673 2.06480 2.08399 2.12926 2.06990 2.13858 2.08838 2.05621 2.13478 2.08398 2.06439 2.13200 2.12690 2.02423 2.10485 2.07677 2.10157 2.10451 2.07517 2.10350 2.10602 2.09447 2.08269 2.09500 2.10121 2.08698 2.09058 1.95712 2.23540 -0.01972 3.10947 -3.11134 0.03749 0.02763 -3.10673 1.39653 -0.74210 -2.78199 -1.74251 2.40205 0.36216 -1.45041 0.68582 2.72402 1.68863 -2.45832 -0.42013 1.20697 -2.04830 -3.11405 0.03915 -3.11968 0.02354 0.01492 -3.12504 3.11705 -0.01785 -0.01758 3.13071 -3.09132 1.14888 -1.04527 -0.94203 -2.98501 1.10403 1.08911 -0.95388 3.13516 3.07296 1.02657 -1.16968 0.92838 -1.11801 2.96893 -1.10254 3.13425 0.93801 -0.00489 -3.13660 3.13511 0.00340 0.01019 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0.00010 0.00022 0.00002 -0.00001 0.00011 -0.00009 -0.00030 -0.00022 -0.00039 -0.00022 -0.00015 -0.00032 -0.00017 -0.00010 -0.00027 -0.00005 -0.00004 -0.00009 -0.00008 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00004 0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00011 -0.00004 -0.00009 -0.00002 -0.00001 0.00006 -0.00003 0.00004 -0.00006 0.00002 -0.00004 0.00004 -0.00002 -0.00002 -0.00004 -0.00004 0.00002 0.00000 -0.00005 -0.00006 -0.00003 -0.00007 0.00004 0.00000 -0.00004 -0.00017 -0.00010 -0.00024 0.00006 -0.00002 0.00011 0.00003 0.00004 0.00005 0.00017 0.00018 -0.00015 -0.00014 -0.00029 -0.00027 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00003 0.00004 0.00004 0.00004 0.00022 0.00019 -0.00005 0.00001 0.00002 0.00004 0.00002 -0.00002 -0.00003 0.00007 -0.00001 0.00005 0.00000 0.00005 -0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00004 0.00000 0.00000 0.00007 0.00002 0.00000 0.00010 0.00000 0.00000 -0.00005 0.00002 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00010 0.00018 -0.00005 -0.00014 0.00008 -0.00009 0.00013 -0.00004 0.00015 0.00010 -0.00016 0.00007 -0.00013 -0.00005 0.00002 -0.00008 -0.00001 0.00001 0.00005 0.00003 0.00002 -0.00004 0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00018 -0.00003 -0.00007 0.00013 0.00008 0.00005 -0.00010 -0.00002 -0.00008 -0.00004 0.00015 0.00007 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00001 0.00002 -0.00003 0.00000 0.00004 -0.00004 0.00023 -0.00017 -0.00007 -0.00001 0.00013 -0.00013 0.00006 0.00000 -0.00006 0.00004 -0.00005 0.00001 -0.00008 0.00006 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00000 -0.00004 0.00004 0.00000 0.00001 0.00000 -0.00022 -0.00014 0.00125 0.00136 0.00046 0.00057 -0.00064 -0.00091 -0.00081 0.00013 -0.00013 -0.00004 -0.00048 -0.00052 -0.00054 -0.00125 -0.00129 -0.00131 -0.00185 -0.00191 0.00041 0.00030 0.00013 0.00025 0.00003 0.00015 -0.00012 0.00013 -0.00002 0.00023 -0.00019 -0.00012 -0.00035 0.00009 0.00016 -0.00007 0.00000 0.00007 -0.00016 0.00010 0.00022 0.00004 0.00020 0.00031 0.00013 0.00013 0.00025 0.00006 0.00001 0.00001 -0.00011 -0.00010 -0.00003 0.00008 -0.00027 -0.00017 -0.00005 -0.00006 -0.00012 -0.00013 0.00006 -0.00004 0.00013 0.00003 -0.00092 -0.00082 -0.00100 -0.00089 0.00005 -0.00008 0.00011 -0.00003 0.00016 0.00001 0.00010 -0.00004 0.00001 0.00002 0.00007 0.00007 -0.00016 -0.00022 -0.00002 -0.00008 0.00002 0.00005 -0.00012 -0.00009 0.00008 0.00033 0.00015 0.00040 -0.00022 -0.00007 -0.00026 -0.00011 0.00006 0.00012 -0.00019 -0.00013 -0.00102 -0.00093 -0.00077 -0.00068 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00036 0.00033 -0.00014 0.00000 -0.00003 -0.00005 0.00003 0.00000 -0.00006 0.00009 0.00001 0.00008 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00004 -0.00002 0.00002 0.00001 -0.00004 -0.00003 -0.00001 -0.00004 -0.00001 -0.00003 0.00000 0.00002 -0.00004 -0.00001 0.00000 0.00008 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00006 -0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00001 -0.00001 0.00011 0.00025 -0.00001 -0.00025 0.00011 -0.00008 0.00014 -0.00006 0.00021 0.00012 -0.00011 -0.00005 -0.00009 -0.00010 0.00006 -0.00009 0.00003 -0.00011 0.00011 0.00001 0.00002 -0.00006 0.00003 0.00003 -0.00007 0.00005 -0.00002 0.00002 0.00000 -0.00021 -0.00013 -0.00013 0.00017 0.00011 0.00015 -0.00009 -0.00008 -0.00019 -0.00006 0.00021 0.00017 0.00003 -0.00002 -0.00001 -0.00004 -0.00002 0.00006 0.00002 0.00003 -0.00005 0.00001 0.00006 -0.00007 0.00019 -0.00011 -0.00007 0.00003 0.00005 -0.00008 0.00003 0.00001 -0.00004 0.00001 -0.00003 0.00002 -0.00008 0.00006 0.00002 0.00004 0.00001 -0.00005 0.00004 0.00002 -0.00006 -0.00003 -0.00006 0.00009 -0.00002 -0.00007 0.00009 -0.00004 0.00004 0.00001 -0.00015 -0.00005 0.00114 0.00113 0.00091 0.00090 -0.00060 -0.00077 -0.00065 -0.00037 -0.00054 -0.00042 -0.00090 -0.00107 -0.00109 -0.00112 -0.00129 -0.00131 -0.00247 -0.00247 0.00034 0.00015 0.00008 0.00024 0.00009 0.00025 -0.00005 0.00022 -0.00006 0.00021 -0.00007 0.00012 -0.00031 0.00019 0.00038 -0.00005 -0.00001 0.00018 -0.00025 -0.00019 0.00000 -0.00036 -0.00003 0.00016 -0.00019 -0.00004 0.00015 -0.00020 -0.00005 -0.00002 -0.00020 -0.00018 -0.00002 0.00010 -0.00029 -0.00017 -0.00004 -0.00006 -0.00008 -0.00011 0.00007 -0.00004 0.00012 0.00000 -0.00104 -0.00086 -0.00108 -0.00091 0.00005 -0.00002 0.00008 0.00002 0.00010 0.00003 0.00006 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00014 -0.00022 -0.00007 -0.00015 -0.00001 -0.00002 -0.00008 -0.00009 0.00004 0.00016 0.00005 0.00016 -0.00016 -0.00009 -0.00014 -0.00008 0.00009 0.00017 -0.00002 0.00006 -0.00117 -0.00107 -0.00106 -0.00096 -0.00001 -0.00003 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00003 0.00003 0.00005 3.57058 3.57193 2.66987 1.87982 2.37560 2.66732 2.78689 2.78603 2.66271 2.46930 2.70314 2.71092 2.91368 2.08817 2.08551 2.91406 2.08746 2.08621 2.65406 2.06639 2.64582 2.06671 2.68215 2.68778 2.77026 2.07857 2.07754 2.07764 2.07879 2.74035 2.69200 2.71451 2.68971 2.71246 2.07329 2.06921 2.75750 2.66066 2.65893 2.80640 2.06976 2.06757 2.09130 2.63790 2.07163 2.63689 2.07217 2.71109 2.07073 2.06957 1.87963 2.11175 2.11118 2.06025 2.18881 2.11821 2.11296 2.05199 1.95397 1.93134 1.89952 1.91236 1.90283 1.86124 1.95693 1.92622 1.90168 1.91148 1.90361 1.86128 2.10703 2.10993 2.06623 2.11237 2.10526 2.06554 2.05688 2.09830 2.12795 1.90339 1.84592 1.84823 1.96442 1.96468 1.92937 1.90306 1.84884 1.84328 1.96443 1.96620 1.92995 2.07627 2.07122 2.13562 2.06699 2.08473 2.13145 2.12140 2.07835 2.08340 2.11658 2.10423 2.06237 2.16644 2.04662 2.06472 2.08402 2.12931 2.06982 2.13861 2.08838 2.05616 2.13479 2.08395 2.06441 2.13192 2.12696 2.02425 2.10489 2.07677 2.10152 2.10455 2.07520 2.10344 2.10599 2.09441 2.08278 2.09499 2.10114 2.08706 2.09054 1.95715 2.23541 -0.01987 3.10942 -3.11020 0.03862 0.02854 -3.10583 1.39593 -0.74286 -2.78263 -1.74288 2.40150 0.36173 -1.45131 0.68476 2.72293 1.68751 -2.45961 -0.42144 1.20451 -2.05077 -3.11371 0.03930 -3.11960 0.02379 0.01501 -3.12479 3.11700 -0.01762 -0.01764 3.13093 -3.09140 1.14899 -1.04558 -0.94184 -2.98463 1.10398 1.08910 -0.95370 3.13491 3.07277 1.02657 -1.17004 0.92836 -1.11785 2.96874 -1.10258 3.13441 0.93780 -0.00494 -3.13662 3.13490 0.00322 0.01017 -3.13663 -3.13824 -0.00186 -0.00306 3.12859 -3.13302 -0.00136 0.00045 -3.13605 3.13020 -0.00631 -3.12073 0.01007 0.03299 -3.11940 -0.00891 3.12648 -3.13735 -0.00196 0.03910 -3.09447 -3.11615 0.03346 -0.00041 3.14054 -3.12838 0.01257 -0.02723 3.12327 3.12074 -0.01195 0.00281 -3.13974 3.13796 -0.00459 3.02282 -0.10931 -0.00399 -3.13612 -3.06725 0.06646 -0.03251 3.10120 0.03390 -3.11650 -3.11683 0.01596 2.85468 -0.30048 -0.27753 2.85050 0.00199 -3.14060 -3.13895 0.00164 -0.00126 3.14032 3.14131 -0.00029 -0.00116 3.14043 3.14142 -0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000013 0.008114 0.002441 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.258770e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 18 19 19 20 20 21 22 23 24 24 25 25 26 26 27 13 14 28 48 28 7 8 9 19 23 10 11 13 29 30 14 31 32 17 33 18 34 17 18 23 35 36 37 38 16 21 24 22 25 39 40 20 21 22 28 41 42 43 26 44 27 45 27 46 47 1.8893 1.89 1.4129 0.9948 1.2571 1.4115 1.4747 1.4743 1.4091 1.3066 1.4304 1.4345 1.5419 1.105 1.1036 1.5421 1.1046 1.104 1.4045 1.0935 1.4001 1.0937 1.4193 1.4223 1.466 1.1 1.0994 1.0994 1.1001 1.4501 1.4246 1.4365 1.4233 1.4354 1.0971 1.095 1.4592 1.408 1.4071 1.4851 1.0953 1.0941 1.1067 1.3959 1.0963 1.3954 1.0965 1.4347 1.0958 1.0952 -DE/DX = 0.0001|-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 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 28 7 7 8 19 5 5 10 5 5 5 13 13 29 5 5 5 14 14 31 7 7 17 7 7 18 17 17 18 1 1 1 8 8 35 2 2 2 9 9 37 16 16 21 15 15 22 10 10 12 11 11 12 6 6 20 19 19 22 15 15 19 16 16 20 6 6 12 15 15 26 16 16 27 24 24 27 25 25 26 3 3 4 3 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 48 8 9 9 23 10 11 11 13 29 30 29 30 30 14 31 32 31 32 32 17 33 33 18 34 34 18 23 23 8 35 36 35 36 36 9 37 38 37 38 38 21 24 24 22 25 25 12 39 39 12 40 40 20 21 21 22 28 28 19 41 41 20 42 42 12 43 43 26 44 44 27 45 45 27 46 46 26 47 47 4 20 20 107.6886 120.9802 120.9618 118.0578 125.4033 121.369 121.0561 117.5737 111.9421 110.6509 108.8406 109.5732 109.029 106.647 112.1207 110.3696 108.9565 109.5263 109.0626 106.6431 120.7229 120.893 118.384 121.0283 120.6268 118.3438 117.8517 120.2224 121.9224 109.0683 105.7707 105.9036 112.5428 112.5617 110.5362 109.0425 105.9349 105.6228 112.5569 112.6427 110.5682 118.9599 118.6733 122.3623 118.4322 119.4472 122.1196 121.5459 119.0787 119.373 121.2704 120.5597 118.1692 124.1173 117.2691 118.3041 119.404 121.9976 118.5963 122.5314 119.6551 117.812 122.3138 119.4035 118.2808 122.1546 121.8625 115.9799 120.5991 118.99 120.4109 120.5794 118.8987 120.5219 120.6661 120.0043 119.3296 120.0347 120.3904 119.5749 119.7816 112.1347 128.0793 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 48 48 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 23 23 19 19 5 5 11 11 5 5 10 10 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 7 7 33 33 7 7 34 34 18 18 23 23 17 17 23 23 17 17 18 18 21 21 24 24 16 16 24 24 16 16 21 21 15 15 25 25 15 15 22 22 6 6 21 21 6 6 20 20 19 19 28 28 19 19 22 22 15 15 44 44 16 16 45 45 24 24 46 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 28 28 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 19 19 23 23 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 23 23 23 23 16 16 16 16 21 21 21 21 24 24 24 24 22 22 22 22 25 25 25 25 20 20 20 20 21 21 21 21 22 22 22 22 28 28 28 28 26 26 26 26 27 27 27 27 27 27 27 4 20 10 11 10 11 13 29 30 13 29 30 14 31 32 14 31 32 20 21 12 43 17 33 17 33 18 34 18 34 1 35 36 1 35 36 1 35 36 2 37 38 2 37 38 2 37 38 12 39 12 39 12 40 12 40 10 39 10 39 11 40 11 40 6 43 6 43 22 25 22 25 19 41 19 41 26 44 26 44 20 42 20 42 27 45 27 45 22 28 22 28 15 41 15 41 16 42 16 42 3 4 3 4 27 46 27 46 26 47 26 47 25 47 25 -1.13 178.1596 -178.2666 2.148 1.5829 -178.0025 80.0153 -42.519 -159.3962 -99.8385 137.6272 20.7501 -83.1024 39.2949 156.0748 96.7514 -140.8513 -24.0714 69.1546 -117.3588 -178.4222 2.2431 -178.7447 1.349 0.8547 -179.0516 178.5937 -1.0226 -1.007 179.3768 -177.1198 65.8258 -59.8894 -53.9741 -171.0285 63.2563 62.4013 -54.6532 179.6316 176.0677 58.818 -67.0177 53.1925 -64.0571 170.1072 -63.1709 179.5795 53.7438 -0.2802 -179.7139 179.6284 0.1947 0.5836 -179.7213 -179.7916 -0.0965 -0.1735 179.2586 -179.5039 -0.0718 0.0221 -179.68 179.3404 -0.3618 -178.7453 0.6261 1.9523 -178.6763 -0.5132 179.1353 -179.7617 -0.1132 2.2346 -177.3021 -178.5459 1.9173 -0.0234 179.9399 -179.245 0.7183 -1.5519 178.9624 178.8095 -0.6762 0.1616 -179.8928 179.7967 -0.2578 173.1926 -6.272 -0.2315 -179.696 -175.7315 3.8133 -1.8546 177.6903 1.9371 -178.5717 -178.5801 0.9111 163.6285 -17.1548 -15.8402 163.3764 0.1149 -179.9416 -179.8479 0.0957 -0.0721 179.9286 179.9833 -0.016 -0.0677 179.9316 179.9884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.1535999999997 AuxInfo=1/0/N:27,26,25,24,17,18,10,11,13,14,8,9,22,21,23,12,16,15,7,20,19,28,1,2,6,5,3,4/E:(5,6)(7,8)(9,10)(11,12)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,28.1/rA:48ClClOO1NN2C3CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s7;s7;;s1s8;s2s9;;s15;s10s12;s11s12;s6;s19;s15s19;s16s20;s6s12;s15;s16;s24;s25s26;s3s4s20;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s17;s18;s21;s22;s23;s24;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.299107 0.000000 10.998907 10.707945 0.000000 9.794203 8.921201 2.231077 0.000000 4.065670 4.065599 9.289511 7.472396 0.000000 8.499869 9.235884 4.190063 3.025058 6.481241 0.000000 4.787407 4.782201 7.957158 6.120789 1.418699 5.087141 0.000000 2.690366 4.797392 10.024877 8.400396 1.484228 7.137662 2.504594 0.000000 4.791947 2.690543 9.904707 8.010892 1.484171 7.497649 2.504487 2.500414 0.000000 6.089088 4.650677 7.339737 5.315505 2.460830 4.827275 1.416676 3.800641 2.888218 0.000000 4.657636 6.079535 7.489181 5.866197 2.461092 4.259497 1.415108 2.888481 3.799036 2.438123 0.000000 6.956656 6.944088 5.542184 3.678026 4.242954 2.399582 2.826326 5.146275 5.145155 2.433574 2.433468 0.000000 1.785311 4.891486 9.714668 8.325044 2.522861 7.295590 3.178610 1.532742 3.251034 4.385273 3.341850 5.496381 0.000000 4.889142 1.785363 9.545761 7.798011 2.522465 7.751065 3.175499 3.253469 1.532762 3.342296 4.376493 5.490091 3.290585 0.000000 11.795821 12.920784 4.974995 5.158070 10.089282 3.714779 8.722343 10.646741 11.159090 8.451396 7.779718 6.044327 10.809819 11.464338 0.000000 12.443812 13.222367 4.136200 4.818431 10.726997 4.247401 9.327130 11.345601 11.696090 8.930027 8.475333 6.566841 11.385753 11.837731 1.422987 0.000000 7.039010 5.843538 6.152583 4.062411 3.728790 3.657320 2.433246 4.934479 4.275959 1.389923 2.799321 1.406917 5.393115 4.588969 7.205698 7.624348 0.000000 5.853714 7.026853 6.326758 4.754259 3.729985 2.871486 2.433271 4.277312 4.933722 2.800022 1.390828 1.406518 4.590805 5.383986 6.409755 7.089038 2.421954 0.000000 9.832878 10.515799 3.640963 3.071294 7.893530 1.419867 6.493012 8.553357 8.875937 6.141351 5.675148 3.745153 8.671938 9.083176 2.443505 2.835833 4.883501 4.285778 0.000000 10.624940 10.887234 2.354295 2.437900 8.704570 2.510631 7.294911 9.425117 9.549236 6.787327 6.611641 4.545285 9.399144 9.557088 2.826786 2.442050 5.481112 5.262001 1.440487 0.000000 10.486273 11.601667 4.756404 4.422204 8.680471 2.399580 7.321178 9.247569 9.767961 7.094279 6.377876 4.683460 9.461518 10.121075 1.420022 2.456030 5.891017 5.011212 1.387553 2.442228 0.000000 11.874820 12.247289 2.735235 3.573338 10.073402 3.753488 8.664178 10.761962 10.932515 8.162756 7.934655 5.904545 10.711973 10.931328 2.450591 1.420447 6.843992 6.570703 2.444724 1.383983 2.812219 0.000000 8.258270 8.214038 4.467514 2.692654 5.715080 1.298313 4.298605 6.590394 6.574342 3.767801 3.792992 1.472638 6.863314 6.837755 4.738349 5.169029 2.482357 2.519513 2.405291 3.169158 3.455324 4.503638 0.000000 12.623805 14.077948 6.369319 6.576258 11.031318 4.888974 9.709606 11.514251 12.171118 9.528805 8.697370 7.141109 11.751652 12.587386 1.435925 2.462026 8.332840 7.374249 3.762113 4.262377 2.492922 3.757832 5.920715 0.000000 13.794817 14.617201 5.037850 6.040736 12.160367 5.680063 10.761284 12.762903 13.127433 10.353676 9.896996 7.999359 12.777661 13.249162 2.466171 1.434498 9.037332 8.512872 4.270115 3.758814 3.763374 2.492512 6.592965 2.819406 0.000000 13.898315 15.327794 6.938404 7.459045 12.366122 6.115223 11.030922 12.851248 13.487100 10.809747 10.026506 8.414498 13.042602 13.856371 2.434403 2.816869 9.578602 8.690896 4.877893 5.078340 3.737311 4.237114 7.136025 1.369489 2.427828 0.000000 14.453816 15.584359 6.361942 7.228707 12.894368 6.455433 11.517749 13.438409 13.937124 11.190571 10.578054 8.800121 13.525350 14.168430 2.825536 2.433674 9.900058 9.206099 5.088612 4.875643 4.245373 3.737247 7.431825 2.432919 1.369400 1.429859 0.000000 10.313476 9.994045 1.379475 1.213214 8.299128 2.972927 6.920917 9.104598 8.967954 6.269001 6.451803 4.339945 8.969252 8.780753 4.298604 3.781715 5.001482 5.225427 2.533811 1.472634 3.793498 2.464963 3.153420 5.733771 4.956099 6.512512 6.183368 0.000000 2.871614 5.863380 10.027724 8.455893 2.123943 6.809661 2.735311 1.118132 3.408806 4.127464 2.633652 5.026754 2.186296 4.292799 10.145116 10.951494 5.072441 3.963204 8.203933 9.200508 8.752199 10.496000 6.405555 10.907981 12.351560 12.253703 12.932108 9.054396 0.000000 2.858499 4.736853 11.100281 9.427067 2.122341 8.193339 3.408294 1.115566 2.623604 4.582192 3.937703 6.145604 2.185382 3.495271 11.683742 12.412147 5.815682 5.327187 9.611037 10.499885 10.277201 11.841537 7.603259 12.517486 13.831695 13.864582 14.486382 10.169794 1.777654 0.000000 5.858559 2.867660 9.832253 7.808332 2.123878 7.426702 2.737158 3.407907 1.118018 2.632941 4.129091 5.027985 4.291613 2.186439 11.023426 11.550198 3.962178 5.075315 8.757066 9.414187 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2.736320 4.913379 4.124685 2.658199 11.335918 12.659475 11.597392 12.798784 9.700423 9.343113 12.112883 10.603059 11.012171 12.400645 7.466114 6.984198 5.005820 0.000000 9.277400 8.502273 4.619262 2.702888 6.308765 2.111590 4.920502 7.346844 6.991185 4.077801 4.648779 2.189787 7.771714 7.330255 4.858550 5.186797 2.675252 3.486211 2.715504 3.261860 3.730518 4.496073 1.106699 6.036185 6.545317 7.197408 7.422750 3.258258 7.221108 8.280091 6.604115 7.999816 4.731458 5.598153 8.263827 7.079585 6.544077 8.049844 2.416451 3.818551 3.975115 5.187441 0.000000 12.647140 14.045537 7.199464 7.155282 10.829364 5.011760 9.549741 11.313520 11.878745 9.333563 8.599459 7.070627 11.838768 12.686170 2.188976 3.474604 8.180474 7.341870 4.145439 4.943370 2.741246 4.653399 5.962585 1.096261 3.941318 2.167864 3.456336 6.415622 10.621601 12.210322 11.537165 12.628559 10.195914 8.970848 12.711407 11.124181 12.145842 13.290393 8.285054 6.719050 2.526622 5.612984 6.190224 0.000000 14.649764 15.412023 4.784909 6.300798 12.860507 6.352217 11.462704 13.526646 13.815040 10.969307 10.624942 8.628775 13.618104 14.100608 3.480474 2.187247 9.617653 9.231530 4.955808 4.136545 4.660377 2.733127 7.202823 3.941590 1.096545 3.451398 2.168791 5.079426 13.130591 14.573113 13.560501 14.787593 11.731162 11.156131 14.255353 12.670556 13.253977 14.632070 9.430488 8.694460 5.622532 2.509889 7.039893 5.037850 0.000000 14.963457 16.319816 8.062626 8.641364 13.224901 7.070443 11.909551 13.729152 14.260594 11.615919 10.957434 9.294372 14.169883 14.983736 3.454257 3.939399 10.381446 9.648337 5.920355 6.210184 4.665902 5.362389 8.043842 2.163136 3.436281 1.095786 2.190690 7.660247 13.057080 14.653946 13.906595 15.050843 12.448669 11.334952 15.020166 13.392748 14.369835 15.587644 10.366988 8.995208 4.846107 5.991659 8.113763 2.498810 4.348075 0.000000 15.854366 16.931183 7.119133 8.310775 14.109853 7.595666 12.730281 14.700256 15.112536 12.315441 11.816998 9.936127 14.952356 15.608898 3.953888 3.454690 10.985999 10.433080 6.230389 5.916343 5.378046 4.663991 8.542298 3.443411 2.166254 2.192861 1.095173 7.150541 14.155651 15.700352 14.796184 16.008373 13.112989 12.270730 15.702999 14.067801 14.857752 16.183165 10.851602 9.809369 6.011199 4.837565 8.459719 4.350797 2.506312 2.511953 0.000000 11.263377 11.304088 0.994758 2.344044 9.523434 4.916435 8.278272 10.285095 10.290924 7.726718 7.766481 6.007521 9.974278 10.037911 5.984403 5.115100 6.624441 6.677462 4.505463 3.251308 5.697751 3.695236 5.085351 7.385433 5.961787 7.956538 7.333843 1.959581 10.305254 11.341186 10.266080 11.352334 8.331068 8.403939 10.271892 8.977373 9.039551 10.394255 6.459054 6.542019 6.628504 3.243044 4.910613 8.136918 5.698038 9.051671 8.076330 0.000000 0.2738731 0.0452336 0.0428406 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= 303 303 303 303 303 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 23436 NPrTT= 118016 LenC2= 16687 LenP2D= 50229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 3.27D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 302 302 302 302 302 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2028.38450134354 -2028.43637043705 -0.051869093506 -2028.64423209207 -0.207861655027 -2027.69807834922 0.946153742850 -2028.67760164648 -0.979523297260 -2028.77294427739 -0.095342630907 -2028.77706482869 -0.004120551299 -2028.77730451424 -0.000239685554 -2028.77739539562 -0.000090881373 -2028.77740156008 -0.000006164459 -2028.77759253014 -0.000190970068 -2028.77760432974 -0.000011799593 -2028.77759660381 0.000007725925 -2028.77760508483 -0.000008481022 -2028.77760539774 -0.000000312908 -2028.77760539919 -0.000000001452 -2028.77760539936 -0.000000000162 -2028.77760539937 -0.000000000015 -2028.77760539930 0.000000000075 -2028.77760540 19 2.021836955158e+03 -9.927349168202e+03 3.297208480456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 939524096 MDV= 939292603 LenX= 939292603 LenY= 939179266 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. -3.98528953e-02 -2.23538614e-01 1.92860310e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 17 17 8 8 7 7 6 6 6 6 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 0.013908824 0.012295144 -0.033598492 0.024960626 0.000663076 0.029150135 -0.017875052 0.026976275 0.000504298 0.057427850 -0.025956928 0.026825123 0.006908179 0.012280335 0.000808126 -0.014914548 -0.001054868 -0.003710187 0.017369268 -0.007401338 -0.001596416 -0.003901403 -0.018344251 -0.000808824 -0.004404627 -0.017833614 -0.004400652 0.004220702 -0.000674130 0.003751997 -0.002088656 0.001226609 -0.004978281 -0.015213937 -0.000259609 0.007164591 -0.012353411 0.001071643 0.027919602 -0.020733574 0.010081190 -0.020036830 0.003579468 -0.012427923 -0.009466023 -0.009115309 0.009500434 0.008971431 -0.002077413 -0.001840658 0.006292318 -0.003779940 0.003142061 -0.010730643 0.019721205 -0.001580721 0.001059560 0.008763630 -0.002462370 -0.000084004 -0.008404787 -0.002811235 -0.006734179 -0.013965100 0.003993904 0.001230829 0.016608918 -0.003676346 0.003447350 0.018310082 -0.001409579 0.000660734 0.011724579 0.009354281 0.011311219 -0.018653881 0.000485954 -0.002003940 -0.012792898 -0.008029131 -0.010432442 -0.038806113 0.018699058 -0.015244515 0.005660364 0.005018604 0.004461651 -0.005588151 0.003960757 0.002004394 0.004084881 0.006604004 -0.004011652 -0.005771229 0.004050820 0.001454730 0.001609995 -0.000267129 0.002822546 0.000506559 0.000639834 -0.003156181 -0.002927780 -0.002959506 -0.008512020 0.003312483 -0.003163784 -0.000249549 0.002953016 -0.002914848 -0.002048936 -0.000125651 -0.005957677 0.007438190 -0.001863627 -0.000278590 0.002290219 -0.001480239 -0.000282471 0.001786426 0.002814438 -0.000156526 -0.001531561 0.001062389 -0.000413161 -0.000197536 -0.002856309 -0.000621306 -0.004507573 0.001515168 -0.003213635 -0.003160278 -0.002069427 0.002869738 0.002889893 -0.001473954 -0.002435363 -0.002760466 -0.004486479 0.001248082 0.000803595 0.000700871 -0.005735108 -0.001087773 0.057427850 0.011289096 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2028.80249447025 -2028.80253250162 -0.000038031363 -2028.80253175295 0.000000748661 -2028.80253271307 -0.000000960114 -2028.80253276865 -0.000000055583 -2028.80253278240 -0.000000013745 -2028.80253278320 -0.000000000805 -2028.80253278330 -0.000000000102 -2028.80253278321 0.000000000088 -2028.80253278 9 2.020712045593e+03 -9.832343025832e+03 3.250396017631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 939524096 MDV= 939292603 LenX= 939292603 LenY= 939179266 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-18.761219 -14.053478 -13.998289 -10.035705 -9.972135 -9.971322 -9.969635 -9.965821 -9.965560 -9.952610 -9.950348 -9.931586 -9.923238 -9.919377 -9.918977 -9.917118 -9.915754 -9.915538 -9.913782 -9.913187 -9.912986 -9.911680 -9.909760 -9.909244 -9.903902 -9.178974 -9.178281 -7.004721 -7.004034 -6.991163 -6.990900 -6.990470 -6.990199 -1.010386 -0.928481 -0.898051 -0.857907 -0.798968 -0.789014 -0.788581 -0.776198 -0.752585 -0.714697 -0.709304 -0.705585 -0.687034 -0.684657 -0.668613 -0.648501 -0.608686 -0.602280 -0.591466 -0.578427 -0.561847 -0.553727 -0.543266 -0.536119 -0.515736 -0.502483 -0.479879 -0.473513 -0.465115 -0.456976 -0.445517 -0.437086 -0.435610 -0.426785 -0.419337 -0.415247 -0.403945 -0.399711 -0.398784 -0.393626 -0.390473 -0.387697 -0.383748 -0.381195 -0.374529 -0.372522 -0.364311 -0.361924 -0.353587 -0.348513 -0.343594 -0.341402 -0.339119 -0.337009 -0.316829 -0.308225 -0.307274 -0.298819 -0.296646 -0.273436 -0.270390 -0.266587 -0.265752 -0.265298 -0.264031 -0.255527 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74383 1.22404 0.97403 1.01225 1.08256 0.92790 1.80073 1.80147 1.78513 0.22791 0.22782 0.22908 0.89304 0.90232 0.69499 0.93199 0.96635 0.62561 0.74383 1.22404 0.97402 1.01226 1.08246 0.92803 1.79572 1.79928 1.79234 0.22830 0.22799 0.22854 0.82919 0.87460 0.78632 0.83567 0.91125 0.77814 1.13237 0.85938 0.95252 0.89443 1.19306 1.06294 1.18688 0.42836 0.30699 0.42748 1.13253 0.85916 0.97391 0.86465 1.04542 1.23863 1.09213 0.21904 0.43922 0.38787 1.15911 0.83116 0.80693 0.73338 0.94231 1.17674 0.96535 0.06156 0.39954 0.10296 1.15956 0.83052 0.86441 0.76095 0.94470 0.90931 1.11387 -0.04936 0.28557 0.26492 1.17443 0.81408 0.76772 0.31948 0.82645 0.80309 0.93159 -0.08829 0.15566 -0.15369 1.17432 0.81423 0.73507 0.62837 0.94555 0.86941 0.82359 0.20117 0.05512 0.12267 1.17432 0.81423 0.73504 0.62914 0.88522 0.89708 0.85600 0.15893 0.12692 0.09616 1.17429 0.81407 0.74350 0.54654 0.92823 0.81934 0.89494 0.08321 0.25871 0.10796 1.17430 0.81406 0.74510 0.54148 0.91806 0.81664 0.90482 0.02442 0.26262 0.14627 1.17432 0.81399 0.75442 0.41780 0.90413 0.81581 0.90470 -0.13386 0.15458 -0.29170 1.17449 0.81407 0.73659 0.77336 0.95091 0.89541 0.73281 0.27674 0.11478 0.11945 1.17449 0.81407 0.73691 0.77173 0.87765 0.89615 0.80458 0.22365 0.14846 0.14141 1.17437 0.81381 0.75792 0.43517 0.92756 0.85201 0.82266 -0.13293 -0.08098 0.00790 1.17432 0.81381 0.75255 0.44751 0.92269 0.86081 0.83542 -0.11761 -0.10659 0.00250 1.17440 0.81396 0.75219 0.58243 0.92428 0.75992 0.92044 0.09895 0.23013 0.15256 1.17440 0.81392 0.75262 0.59466 0.93422 0.75190 0.91828 0.11815 0.20979 0.15094 1.17439 0.81386 0.76209 0.41134 0.85751 0.86714 0.84571 -0.05523 0.08315 0.08561 1.17429 0.81391 0.74509 0.47293 0.91617 0.86238 0.84336 -0.16462 0.05385 0.12907 1.17432 0.81395 0.74607 0.58430 0.91366 0.86962 0.84838 0.14754 0.26485 0.24856 1.17438 0.81384 0.75195 0.61589 0.92339 0.86634 0.81792 0.20236 0.16433 0.20804 1.17449 0.81393 0.77675 0.53255 0.91357 0.73114 0.91052 0.04334 0.20449 0.25984 1.17437 0.81402 0.75246 0.54976 0.92548 0.86037 0.82888 0.10321 0.20026 0.21353 1.17439 0.81400 0.75430 0.55048 0.91456 0.86581 0.82862 0.07917 0.21297 0.22158 1.17443 0.81413 0.75602 0.53372 0.92845 0.85247 0.81799 0.02937 0.14646 0.18034 1.17440 0.81416 0.75317 0.53277 0.94033 0.84778 0.81955 0.15272 0.07917 0.13306 1.17464 0.81377 0.80214 0.27148 0.84589 0.80368 0.78646 0.11739 0.12297 0.17347 0.51169 0.23724 0.51315 0.24681 0.51160 0.23632 0.51307 0.24447 0.51767 0.24766 0.51765 0.24733 0.51179 0.22479 0.51058 0.19161 0.51064 0.19413 0.51179 0.22389 0.51487 0.25302 0.51092 0.21424 0.51279 0.22878 0.51106 0.20660 0.51476 0.24728 0.51573 0.24005 0.51573 0.23921 0.51593 0.25548 0.51580 0.25413 0.47314 0.14562 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl Cl O O N N C C C C 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 -0.051036 -0.051985 -0.444405 -0.252575 -0.179058 -0.084452 0.449477 -0.369486 -0.373054 -0.370788 -0.347764 0.485816 -0.588601 -0.589088 0.422509 0.414595 -0.409262 -0.418875 0.154432 0.153575 -0.611258 -0.538446 -0.360637 -0.422345 -0.415886 -0.233373 -0.247112 0.088098 0.251073 0.240040 0.252081 0.242452 0.234672 0.235019 0.263416 0.297810 0.295234 0.264324 0.232106 0.274835 0.258433 0.282341 0.237957 0.244227 0.245061 0.228593 0.230069 0.381240 0.00000 3.89057799e-02 -4.54543739e-01 2.02855184e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0989 -1.1553 0.5156 1.2690 -163.4782 -173.1121 -183.5401 -2.3587 -3.2604 11.4393 9.8986 0.2647 -10.1633 -2.3587 -3.2604 11.4393 -592.1452 33.0993 2.7056 -142.0207 -32.5006 -50.9985 -211.5513 -5.7707 15.4488 -3.1064 -27007.1039 -1578.9772 -3174.1711 -23.9768 -312.7465 -71.1374 176.5614 -50.1517 146.7658 -4863.4238 -5791.0306 -719.5239 529.1634 39.3393 -94.6185 0 -2028.8025328 4.756E-9 2.217E-5 7.3593922,0.1968058,-7.556198,-1.7536535,-2.4240151,8.5048278 C01 [X(C22H20Cl2N2O2)] 0.0389058 -0.4545437 0.2028552 @ 0.000026836 0.000020970 -0.000075583 0.000045070 -0.000038707 0.000045018 0.000037090 -0.000021414 -0.000012272 0.000015005 -0.000026845 0.000001970 -0.000003680 -0.000000959 -0.000001898 -0.000041888 -0.000042776 -0.000029252 0.000035563 0.000006913 0.000008078 0.000017748 0.000013797 -0.000006287 0.000021042 -0.000015518 0.000000647 -0.000007766 -0.000009123 -0.000000452 -0.000051231 0.000011153 -0.000012491 -0.000004715 0.000005902 0.000003863 -0.000025032 -0.000017844 0.000116745 -0.000049912 0.000049463 -0.000080932 0.000000843 0.000003318 0.000009202 -0.000025446 -0.000007495 0.000000070 0.000003257 -0.000000367 -0.000000582 0.000013745 0.000000742 -0.000018956 0.000039543 0.000028106 -0.000009667 -0.000022549 -0.000026750 -0.000005397 -0.000002800 0.000012799 -0.000018170 0.000014879 -0.000000875 0.000020813 0.000010250 0.000012808 0.000048566 0.000006660 0.000007485 0.000000360 0.000022211 0.000004696 0.000006483 -0.000016515 0.000002817 -0.000002770 -0.000011677 -0.000010691 -0.000011496 -0.000023017 0.000058747 0.000049466 0.000007247 -0.000006240 -0.000011031 -0.000008417 0.000006538 0.000005028 -0.000008432 -0.000004270 -0.000006542 -0.000012670 0.000000753 -0.000009877 0.000007701 -0.000004269 -0.000002098 -0.000003797 -0.000003623 0.000004595 0.000002229 0.000009214 -0.000009104 0.000005481 0.000001164 -0.000005779 -0.000000251 -0.000014965 -0.000000358 0.000007532 -0.000004607 0.000012754 -0.000003588 -0.000004862 -0.000002500 -0.000006122 0.000003085 0.000004351 -0.000000246 0.000004056 -0.000003015 -0.000003184 -0.000003648 0.000000292 0.000005479 -0.000008353 -0.000014285 0.000002054 0.000000666 -0.000006546 -0.000003657 0.000003530 0.000007770 0.000002295 0.000001662 -0.000006094 -0.000002726 0.000007006 0.000006409 -0.000010444 -0.000003186 0.000010952 395.1535999999997 AuxInfo=1/0/N:27,26,25,24,17,18,10,11,13,14,8,9,22,21,23,12,16,15,7,20,19,28,1,2,6,5,3,4/E:(5,6)(7,8)(9,10)(11,12)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,28.1/rA:48ClClOO1NN2C3CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s7;s7;;s1s8;s2s9;;s15;s10s12;s11s12;s6;s19;s15s19;s16s20;s6s12;s15;s16;s24;s25s26;s3s4s20;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s17;s18;s21;s22;s23;s24;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000240173 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C22H20Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 395.1535999999997 0 1 AuxInfo=1/0/N:27,26,25,24,17,18,10,11,13,14,8,9,22,21,23,12,16,15,7,20,19,28,1,2,6,5,3,4/E:(5,6)(7,8)(9,10)(11,12)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,28.1/rA:48ClClOO1NN2C3CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s7;s7;;s1s8;s2s9;;s15;s10s12;s11s12;s6;s19;s15s19;s16s20;s6s12;s15;s16;s24;s25s26;s3s4s20;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s17;s18;s21;s22;s23;s24;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17916.inp" -scrdir="/scratch/" chk=000240173-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 000240173 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 35 35 16 16 14 14 12 12 12 12 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 15.9949146 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 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000026 0.082145 0.024805 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.288073e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2532.4324217418 336 776 336 108 108 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.1535999999997 AuxInfo=1/0/N:27,26,25,24,17,18,10,11,13,14,8,9,22,21,23,12,16,15,7,20,19,28,1,2,6,5,3,4/E:(5,6)(7,8)(9,10)(11,12)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,28.1/rA:48ClClOO1NN2C3CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s7;s7;;s1s8;s2s9;;s15;s10s12;s11s12;s6;s19;s15s19;s16s20;s6s12;s15;s16;s24;s25s26;s3s4s20;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s17;s18;s21;s22;s23;s24;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.057510 0.000000 11.380037 11.671263 0.000000 9.587536 9.440406 2.311095 0.000000 4.157335 4.158250 9.623464 7.411652 0.000000 8.692524 9.558526 4.391571 2.959312 6.555285 0.000000 4.921404 4.931791 8.318794 6.098728 1.411509 5.169101 0.000000 2.801788 5.064875 10.360391 8.264019 1.474743 7.225420 2.512013 0.000000 5.073428 2.802123 10.465199 8.192479 1.474307 7.596159 2.511403 2.528595 0.000000 6.286603 4.737242 7.795603 5.495199 2.478011 4.889870 1.430433 3.830917 2.915116 0.000000 4.731517 6.314583 7.698481 5.637574 2.477765 4.314555 1.434516 2.911245 3.831716 2.450235 0.000000 7.124313 7.155634 5.843281 3.690582 4.289279 2.428003 2.877911 5.201680 5.206248 2.464331 2.459815 0.000000 1.889276 5.486675 10.141249 8.179749 2.500306 7.510999 3.259435 1.541858 3.450421 4.530816 3.393583 5.654867 0.000000 5.452399 1.890010 10.355604 8.129385 2.502740 8.088372 3.290182 3.424417 1.542057 3.422689 4.581046 5.713635 3.733290 0.000000 12.076219 13.149220 5.033222 5.238364 10.175091 3.736541 8.806151 10.771765 11.201347 8.461543 7.894063 6.062202 11.102483 11.772266 0.000000 12.717474 13.589400 4.129671 4.919459 10.840785 4.289346 9.446693 11.489181 11.829777 9.015126 8.580957 6.623847 11.681646 12.233578 1.450135 0.000000 7.238358 5.968154 6.607678 4.324117 3.758951 3.702811 2.464025 4.975868 4.319130 1.404470 2.812775 1.419345 5.559204 4.731948 7.185267 7.686859 0.000000 5.946528 7.274621 6.500697 4.510166 3.757926 2.915441 2.467552 4.311300 4.978390 2.819269 1.400128 1.422301 4.684898 5.620892 6.517698 7.182274 2.433870 0.000000 10.015959 10.822806 3.760278 3.061567 7.955396 1.409081 6.562213 8.631134 8.961979 6.189912 5.719890 3.759994 8.878573 9.407843 2.483729 2.885411 4.915374 4.319931 0.000000 10.789393 11.356933 2.404785 2.467536 8.796856 2.533994 7.404934 9.518856 9.741185 6.930638 6.642171 4.613639 9.600619 9.983418 2.867395 2.479268 5.624732 5.274848 1.459162 0.000000 10.736537 11.808445 4.848375 4.453197 8.757609 2.405369 7.395136 9.357241 9.797640 7.095385 6.483497 4.691275 9.725699 10.403660 1.424560 2.476444 5.860082 5.113442 1.407957 2.461650 0.000000 12.088022 12.731633 2.714626 3.668246 10.186114 3.787968 8.791572 10.885424 11.133704 8.306903 7.996511 5.979628 10.961284 11.383540 2.468636 1.423324 6.978931 6.615601 2.474872 1.407058 2.817600 0.000000 8.413179 8.430613 4.755343 2.815129 5.755112 1.306648 4.343721 6.637126 6.633763 3.799099 3.809104 1.465951 7.020301 7.072211 4.737691 5.216364 2.501643 2.525263 2.413736 3.253480 3.439204 4.582369 0.000000 12.943462 14.202134 6.419782 6.661179 11.109465 4.910176 9.778484 11.646338 12.149113 9.487486 8.837548 7.140789 12.070429 12.839522 1.436459 2.482996 8.255691 7.509738 3.803551 4.303504 2.506683 3.774331 5.897403 0.000000 14.089432 14.985614 4.991679 6.159314 12.275823 5.723555 10.881629 12.914569 13.259330 10.433483 10.008620 8.054422 13.091332 13.651840 2.491963 1.435393 9.092902 8.611139 4.320607 3.797150 3.785349 2.501743 6.637572 2.845058 0.000000 14.256581 15.500703 6.968098 7.580972 12.474244 6.164526 11.131231 13.016416 13.504757 10.803691 10.191151 8.444937 13.399793 14.154814 2.460364 2.843697 9.538124 8.847808 4.944069 5.138557 3.774711 4.266614 7.145673 1.395918 2.451394 0.000000 14.797682 15.872223 6.355363 7.368297 13.017616 6.512935 11.639855 13.609994 14.025314 11.238852 10.727035 8.853798 13.878339 14.536984 2.858846 2.458722 9.918706 9.343951 5.158397 4.937948 4.282910 3.770194 7.470126 2.459616 1.395375 1.434664 0.000000 10.426882 10.657873 1.412909 1.257131 8.436185 3.040736 7.089253 9.212904 9.296207 6.550668 6.468802 4.492911 9.136658 9.318104 4.351837 3.817094 5.313200 5.220097 2.575096 1.485084 3.838597 2.487086 3.348015 5.787458 4.986793 6.577824 6.242910 0.000000 2.912509 6.048742 10.278787 8.252184 2.131969 6.851673 2.720734 1.104993 3.360417 4.113270 2.654979 5.045859 2.177127 4.426400 10.238219 11.050232 5.066709 3.981763 8.239065 9.236712 8.832796 10.560714 6.413351 11.021199 12.458536 12.396826 13.068648 9.091285 0.000000 2.982560 4.883565 11.430392 9.303745 2.108081 8.246656 3.385778 1.103611 2.572100 4.571120 3.948727 6.169195 2.169077 3.528753 11.759779 12.516599 5.816670 5.342510 9.654380 10.570715 10.340135 11.937729 7.617688 12.591294 13.942353 13.971775 14.607898 10.272841 1.771347 0.000000 6.064067 2.904718 10.399326 8.093397 2.127803 7.427180 2.698051 3.372165 1.104640 2.640799 4.086128 5.021290 4.442061 2.176435 10.914694 11.571117 3.967787 5.038626 8.747099 9.557895 9.530817 10.924425 6.374405 11.824704 12.985014 13.172022 13.715766 9.180894 3.999189 3.437832 0.000000 4.930985 2.990755 11.513222 9.250789 2.109452 8.510216 3.378543 2.585775 1.103975 3.946570 4.559261 6.159476 3.605116 2.169955 12.074556 12.766952 5.340465 5.802809 9.891834 10.731878 10.659728 12.119860 7.600921 12.962705 14.197813 14.334763 14.916825 10.334324 3.411107 2.149277 1.771310 0.000000 6.768534 3.880014 8.473020 6.162937 2.739767 5.828411 2.201827 4.208751 2.578309 1.093486 3.455027 3.439196 4.953534 2.904907 9.316416 9.829060 2.151369 3.912288 7.066164 7.731960 7.982316 9.089752 4.652598 10.341622 11.227567 11.638019 12.048864 7.272976 4.679034 4.748569 2.061782 3.619514 0.000000 3.890661 6.795419 8.319678 6.394973 2.733093 4.954706 2.202840 2.565936 4.202375 3.452913 1.093680 3.436253 2.897507 4.998288 8.383254 9.113264 3.906087 2.147206 6.323504 7.271179 6.994478 8.583714 4.671263 9.258974 10.518924 10.608564 11.188729 7.147254 2.049813 3.606630 4.646370 4.728316 4.380807 0.000000 2.430819 4.866158 10.535478 8.555174 2.844010 8.206000 3.756173 2.210794 3.360425 4.829592 4.176685 6.237224 1.099955 3.231727 11.868864 12.370401 5.949524 5.436001 9.563470 10.186360 10.497540 11.563893 7.610625 12.896536 13.782267 14.215290 14.632107 9.590028 3.106752 2.508445 4.437010 3.468510 5.047376 3.864301 0.000000 2.432358 5.976074 9.141276 7.258621 2.798651 6.695034 3.067549 2.210606 3.944614 4.285271 2.884027 5.010140 1.099403 4.118615 10.271941 10.782007 5.096617 4.000387 8.025671 8.676399 8.924834 10.022560 6.287106 11.288820 12.178578 12.589500 13.004611 8.180867 2.571051 3.104242 4.827555 4.348671 4.876082 2.408836 1.807492 0.000000 5.900114 2.433498 9.394835 7.185663 2.793833 7.416542 3.103502 3.903655 2.210757 2.925906 4.345946 5.091808 4.062455 1.099448 11.088816 11.455298 4.067938 5.177897 8.682044 9.148907 9.756549 10.539310 6.361192 12.219481 12.858030 13.499921 13.799745 8.400399 4.815166 4.268387 2.575445 3.105023 2.416528 4.928261 3.636776 4.158837 0.000000 4.828403 2.429428 10.751667 8.598763 2.857868 8.621721 3.810000 3.330443 2.212293 4.221784 4.913390 6.326851 3.254934 1.100068 12.347601 12.783854 5.504006 6.046674 9.955225 10.496510 10.976309 11.900671 7.700537 13.433509 14.203651 14.748123 15.111501 9.779878 4.419431 3.353659 3.106203 2.505470 3.878447 5.128903 2.495040 3.747658 1.807971 0.000000 8.265867 6.176277 6.468996 4.226774 4.637315 4.016839 3.451144 5.947093 4.944457 2.161956 3.909856 2.178505 6.533899 5.209853 7.201927 7.602722 1.097144 3.431429 5.017563 5.576748 5.977422 6.863658 2.713221 8.290037 8.958962 9.508669 9.813974 5.216294 6.100706 6.723304 4.430817 5.981723 2.457517 5.003166 6.826180 6.090079 4.453787 6.072689 0.000000 6.182361 8.313410 6.256878 4.544242 4.646937 2.590368 3.462392 4.952118 5.956771 3.914141 2.172168 2.166179 5.188344 6.608480 5.940166 6.643024 3.420721 1.094978 3.896494 4.908077 4.571888 6.167710 2.728673 6.888574 8.044154 8.211557 8.729080 5.027855 4.456717 5.996673 6.073735 6.716516 5.006977 2.476171 6.032293 4.413159 6.182110 6.944180 4.329234 0.000000 10.343143 11.610470 5.827767 5.148641 8.380236 2.581268 7.071181 8.914831 9.446356 6.877263 6.128982 4.567684 9.406851 10.199044 2.184715 3.471320 5.745484 4.836591 2.149643 3.448560 1.095274 3.912253 3.537692 2.748083 4.671547 4.136384 4.933979 4.718796 8.302423 9.849815 9.163024 10.236359 7.785837 6.577422 10.241108 8.683520 9.650044 10.781965 5.969992 4.276886 0.000000 12.724160 13.225627 2.301075 3.893047 10.875586 4.676416 9.493604 11.595406 11.783322 8.965022 8.746320 6.726757 11.574075 11.911062 3.463050 2.179917 7.645320 7.396026 3.460123 2.153063 3.911467 1.094111 5.363098 4.658183 2.736320 4.913379 4.124685 2.658200 11.335918 12.659476 11.597392 12.798783 9.700424 9.343113 12.112883 10.603059 11.012172 12.400646 7.466115 6.984199 5.005821 0.000000 9.277400 8.502273 4.619262 2.702888 6.308765 2.111591 4.920501 7.346843 6.991184 4.077801 4.648779 2.189787 7.771713 7.330255 4.858550 5.186797 2.675252 3.486211 2.715504 3.261861 3.730518 4.496073 1.106699 6.036185 6.545317 7.197409 7.422749 3.258259 7.221108 8.280091 6.604115 7.999815 4.731458 5.598154 8.263827 7.079585 6.544077 8.049845 2.416451 3.818551 3.975115 5.187441 0.000000 12.647139 14.045537 7.199464 7.155281 10.829363 5.011760 9.549741 11.313519 11.878744 9.333563 8.599459 7.070626 11.838768 12.686170 2.188976 3.474604 8.180474 7.341869 4.145439 4.943369 2.741246 4.653399 5.962585 1.096262 3.941318 2.167865 3.456336 6.415622 10.621600 12.210322 11.537165 12.628558 10.195914 8.970847 12.711406 11.124181 12.145842 13.290394 8.285054 6.719050 2.526622 5.612984 6.190223 0.000000 14.649764 15.412023 4.784909 6.300798 12.860506 6.352216 11.462704 13.526646 13.815039 10.969307 10.624941 8.628775 13.618103 14.100608 3.480474 2.187247 9.617653 9.231530 4.955808 4.136545 4.660376 2.733128 7.202823 3.941589 1.096545 3.451398 2.168791 5.079426 13.130590 14.573113 13.560501 14.787592 11.731162 11.156131 14.255353 12.670556 13.253977 14.632071 9.430488 8.694460 5.622532 2.509888 7.039893 5.037850 0.000000 14.963457 16.319816 8.062626 8.641363 13.224901 7.070443 11.909551 13.729152 14.260594 11.615919 10.957433 9.294372 14.169883 14.983737 3.454257 3.939399 10.381447 9.648337 5.920355 6.210184 4.665902 5.362389 8.043842 2.163137 3.436280 1.095785 2.190690 7.660246 13.057080 14.653946 13.906595 15.050843 12.448669 11.334952 15.020166 13.392748 14.369834 15.587644 10.366988 8.995208 4.846108 5.991659 8.113764 2.498811 4.348075 0.000000 15.854366 16.931182 7.119133 8.310775 14.109852 7.595666 12.730281 14.700255 15.112535 12.315441 11.816997 9.936126 14.952355 15.608897 3.953888 3.454690 10.985999 10.433080 6.230388 5.916343 5.378046 4.663990 8.542298 3.443411 2.166253 2.192861 1.095173 7.150540 14.155651 15.700352 14.796184 16.008373 13.112989 12.270730 15.702999 14.067801 14.857752 16.183166 10.851602 9.809369 6.011199 4.837564 8.459719 4.350798 2.506311 2.511952 0.000000 11.263376 11.304088 0.994758 2.344044 9.523433 4.916435 8.278272 10.285094 10.290923 7.726718 7.766480 6.007520 9.974277 10.037910 5.984403 5.115100 6.624440 6.677462 4.505462 3.251307 5.697750 3.695236 5.085351 7.385432 5.961787 7.956539 7.333843 1.959581 10.305253 11.341186 10.266079 11.352333 8.331068 8.403939 10.271892 8.977372 9.039550 10.394255 6.459054 6.542019 6.628504 3.243044 4.910612 8.136918 5.698038 9.051671 8.076329 0.000000 C22H20Cl2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.1535999999997 AuxInfo=1/0/N:27,26,25,24,17,18,10,11,13,14,8,9,22,21,23,12,16,15,7,20,19,28,1,2,6,5,3,4/E:(5,6)(7,8)(9,10)(11,12)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,28.1/rA:48ClClOO1NN2C3CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s7;s7;;s1s8;s2s9;;s15;s10s12;s11s12;s6;s19;s15s19;s16s20;s6s12;s15;s16;s24;s25s26;s3s4s20;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s17;s18;s21;s22;s23;s24;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2738731 0.0452336 0.0428406 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= 23436 NPrTT= 118016 LenC2= 16687 LenP2D= 50229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 3.27D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 302 302 302 302 302 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2028.41239133464 -2028.41422912324 -0.001837788604 -2028.63700324492 -0.222774121678 -2027.80770516428 0.829298080640 -2028.73009858698 -0.922393422697 -2028.79702420728 -0.066925620309 -2028.80204778441 -0.005023577129 -2028.80237785440 -0.000330069983 -2028.80245885437 -0.000080999972 -2028.80247452776 -0.000015673393 -2028.80249178179 -0.000017254030 -2028.80250146221 -0.000009680423 -2028.80248802457 0.000013437644 -2028.80250379606 -0.000015771488 -2028.80250438578 -0.000000589720 -2028.80250438773 -0.000000001950 -2028.80250438784 -0.000000000113 -2028.80250438793 -0.000000000085 -2028.80250439 18 2.020712097701e+03 -9.832343145515e+03 3.250396121684e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361918 IEndB= 361918 NGot= 939524096 MDV= 939292051 LenX= 939292051 LenY= 939178714 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523276 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= 580000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.46D-14 1.00D-09 XBig12= 1.74D+03 2.28D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.46D-14 1.00D-09 XBig12= 4.38D+02 4.21D+00. 144 vectors produced by pass 2 Test12= 2.46D-14 1.00D-09 XBig12= 1.76D+00 1.05D-01. 144 vectors produced by pass 3 Test12= 2.46D-14 1.00D-09 XBig12= 1.34D-03 2.14D-03. 109 vectors produced by pass 4 Test12= 2.46D-14 1.00D-09 XBig12= 3.29D-07 4.98D-05. 17 vectors produced by pass 5 Test12= 2.46D-14 1.00D-09 XBig12= 2.85D-11 3.46D-07. 3 vectors produced by pass 6 Test12= 2.46D-14 1.00D-09 XBig12= 6.02D-15 5.08D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 705 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 352.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 606.966 -29.294 244.650 15.706 -24.680 204.552 1028.616 -71.910 472.095 19.561 -68.440 380.017 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7185.400S Fri Feb 2 03:07:41 2018 -100.70038 -100.69969 -18.80412 -18.76122 -14.05347 -13.99829 -10.03570 -9.97214 -9.97132 -9.96963 -9.96582 -9.96556 -9.95261 -9.95035 -9.93159 -9.92324 -9.91938 -9.91898 -9.91712 -9.91575 -9.91554 -9.91378 -9.91319 -9.91299 -9.91168 -9.90976 -9.90924 -9.90390 -9.17897 -9.17828 -7.00472 -7.00403 -6.99116 -6.99090 -6.99047 -6.99020 -1.01038 -0.92848 -0.89805 -0.85791 -0.79897 -0.78901 -0.78858 -0.77620 -0.75259 -0.71470 -0.70930 -0.70558 -0.68703 -0.68466 -0.66861 -0.64850 -0.60868 -0.60228 -0.59147 -0.57843 -0.56185 -0.55373 -0.54327 -0.53612 -0.51573 -0.50248 -0.47988 -0.47351 -0.46512 -0.45698 -0.44552 -0.43709 -0.43561 -0.42678 -0.41934 -0.41525 -0.40394 -0.39971 -0.39878 -0.39362 -0.39047 -0.38770 -0.38375 -0.38119 -0.37453 -0.37252 -0.36431 -0.36192 -0.35359 -0.34851 -0.34359 -0.34140 -0.33912 -0.33701 -0.31683 -0.30822 -0.30727 -0.29882 -0.29665 -0.27343 -0.27039 -0.26659 -0.26575 -0.26530 -0.26403 -0.25552 -0.24159 -0.23834 -0.22512 -0.21346 -0.18954 -0.17926 -0.09272 -0.08389 -0.05471 -0.04905 -0.04650 -0.03251 -0.02054 -0.00684 0.00765 0.04342 0.05097 0.05982 0.06197 0.07634 0.08136 0.09717 0.10184 0.10200 0.10475 0.10594 0.11276 0.11519 0.11713 0.12507 0.12943 0.13052 0.13383 0.13742 0.14143 0.15025 0.15276 0.15533 0.16525 0.16977 0.17232 0.17729 0.18341 0.18685 0.19320 0.20573 0.20950 0.21335 0.22320 0.22478 0.22707 0.23279 0.23547 0.24219 0.24576 0.25277 0.25838 0.26128 0.26635 0.26920 0.27854 0.27992 0.28650 0.29269 0.29523 0.30348 0.30999 0.31706 0.32014 0.32340 0.32900 0.33458 0.33593 0.33980 0.34222 0.35126 0.35239 0.35609 0.35668 0.36113 0.36174 0.36824 0.37057 0.37498 0.37681 0.38169 0.38449 0.39084 0.39810 0.40285 0.40404 0.40605 0.40951 0.41905 0.42308 0.42510 0.42890 0.43177 0.43573 0.43698 0.44115 0.44759 0.45761 0.46152 0.46773 0.47413 0.47697 0.49803 0.50067 0.50778 0.51638 0.52992 0.53011 0.54230 0.55299 0.56861 0.57541 0.58551 0.59641 0.60564 0.60812 0.61710 0.61899 0.62793 0.63265 0.63443 0.65063 0.65227 0.66600 0.66866 0.67608 0.67879 0.69457 0.70044 0.70513 0.71398 0.72273 0.72801 0.75076 0.76050 0.76680 0.78152 0.78759 0.80654 0.81542 0.82639 0.83948 0.84787 0.86403 0.87400 0.87727 0.88678 0.89476 0.91117 0.92245 0.93790 0.94185 0.95322 0.95772 0.96682 0.97409 0.97816 0.99565 1.00710 1.01621 1.02092 1.02667 1.03341 1.04107 1.05947 1.07523 1.08454 1.10333 1.11222 1.11809 1.12164 1.14291 1.14785 1.15261 1.15919 1.18958 1.21986 1.22263 1.22988 1.25207 1.28601 1.29827 1.31544 1.36437 1.40028 1.41463 1.44360 1.46186 1.48119 1.53304 1.54278 1.60224 1.73571 5.89305 5.89346 5.89393 5.89800 5.91070 5.91513 8.64179 8.67275 22.25388 22.32169 22.45373 22.46162 22.48311 22.51062 22.53116 22.55770 22.56580 22.56635 22.58204 22.59570 22.61169 22.62665 22.66547 22.67891 22.70178 22.74519 22.75493 22.76176 22.78296 22.79279 31.53032 31.56677 41.46339 41.55379 217.51429 217.55014 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl Cl O O N N C C C C 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 -0.051013 -0.051990 -0.444417 -0.252592 -0.179050 -0.084496 0.449590 -0.369608 -0.373099 -0.370871 -0.347714 0.485792 -0.588661 -0.588965 0.422493 0.414622 -0.409245 -0.418865 0.154414 0.153625 -0.611289 -0.538442 -0.360599 -0.422344 -0.415891 -0.233368 -0.247125 0.088104 0.251100 0.240070 0.252095 0.242450 0.234680 0.235007 0.263423 0.297824 0.295199 0.264293 0.232092 0.274840 0.258446 0.282343 0.237936 0.244235 0.245062 0.228588 0.230077 0.381245 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O O N N C C C C C C C C C C C C C C C C C C C C C C -0.051013 -0.051990 -0.063171 -0.252592 -0.179050 -0.084496 0.449590 0.121562 0.121446 -0.136192 -0.112707 0.485792 -0.027414 -0.029473 0.422493 0.414622 -0.177153 -0.144024 0.154414 0.153625 -0.352843 -0.256099 -0.122664 -0.178109 -0.170829 -0.004780 -0.017048 0.088104 0.00000 3.91853181e-02 -2.20826054e-01 -4.45942241e-01 6.06965969e+02 -2.92935182e+01 2.44650028e+02 1.57061971e+01 -2.46798212e+01 2.04551991e+02 -10.6206 -4.5759 -2.8696 -0.0005 0.0008 0.0015 8.7801 16.6668 18.9773 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.8492 16.6272 18.8964 31.3730 33.5973 44.7581 48.7879 50.1697 75.7729 84.5226 101.1217 111.1188 126.4557 140.6397 183.8772 197.4802 202.9913 211.4065 233.3452 234.2855 255.7520 282.4320 301.0592 325.7414 338.2861 364.3911 381.9846 396.3892 407.9713 423.1713 434.1148 473.5518 493.4861 520.3345 524.2403 545.7505 548.8928 576.3565 580.7544 590.3561 624.7237 633.2819 665.1418 667.9392 678.9307 684.7815 726.4202 737.5628 749.1236 758.9690 763.6586 778.4712 781.9276 790.6942 810.6629 811.9976 830.1598 843.7277 859.6301 900.8781 906.6255 936.1659 941.1688 948.1914 969.4646 972.6502 979.3667 989.6950 991.0284 997.0741 997.6698 1019.3044 1029.9895 1042.1255 1044.4009 1088.2917 1117.4383 1133.0579 1146.1216 1155.2383 1172.5770 1180.4008 1196.1270 1219.4211 1238.0661 1241.8933 1252.9017 1258.4437 1263.2738 1279.4216 1281.3093 1295.3727 1298.4117 1316.8784 1322.2965 1347.0733 1350.6356 1362.2570 1385.5885 1390.4998 1397.9743 1425.9598 1437.0989 1442.4577 1455.2380 1459.1084 1462.9570 1481.8152 1494.9135 1495.4129 1519.0910 1563.0349 1564.5596 1588.1439 1616.0515 1629.6214 1639.0467 1653.3175 2996.1016 3011.8571 3014.8961 3059.8543 3063.9090 3069.8921 3077.7918 3122.3318 3122.9187 3127.9293 3143.8882 3144.4864 3145.4413 3145.4605 3148.7998 3161.2527 3161.3974 3163.4890 3166.6656 3528.9477 8.3239 8.1652 9.0822 7.3861 15.0089 6.7565 5.1928 5.8552 5.0686 4.1540 5.1702 3.1397 3.4237 4.6987 6.5871 4.1350 4.4217 6.6589 4.7148 4.6360 3.9039 5.2204 4.7260 7.1059 5.1764 5.1881 4.7125 3.6527 4.7152 3.2615 4.1862 2.5687 4.1267 3.2277 3.8033 3.8462 3.7592 2.5075 1.7471 5.2374 6.6510 6.8164 4.1522 5.7015 5.9246 5.5590 4.0670 3.5572 4.0618 2.3356 2.1638 1.1245 2.5069 1.2497 1.4595 3.3784 1.5537 3.6287 1.5136 2.4406 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