Gaussian 09 GINC-KIMIK2021 CBGUSER 000223883 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 464.90139999999985 0 1 AuxInfo=1/0/N:11,12,25,26,13,14,15,16,23,24,21,22,19,20,17,18,5,6,3,4,1,2,9,10,7,8/E:(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)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40ClClClClClClOONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10s11;s9;s10;s13;s14;s7s15;s8s16;s1s15;s2s16;s3s17;s4s18;s5s19;s6s20;s21s23;s22s24;s11;s11;s12;s12;s13;s13;s14;s14;s9;s10;s25;s26;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2174.inp" -scrdir="/scratch/" chk=000223883.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 000223883 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 35 35 35 35 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 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 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 3 3 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 19 20 21 22 23 24 25 26 19 20 21 22 23 24 17 39 18 40 11 13 35 12 14 36 12 27 28 29 30 15 31 32 16 33 34 17 19 18 20 21 22 23 24 25 26 25 26 37 38 1.7141 1.7184 1.7047 1.7079 1.7101 1.7122 1.3639 1.0056 1.3484 1.0439 1.494 1.4846 1.0283 1.4951 1.5009 1.0296 1.5428 1.1133 1.1117 1.1112 1.1158 1.5089 1.119 1.1197 1.5066 1.1181 1.1134 1.4095 1.4007 1.4175 1.4018 1.4131 1.4185 1.3996 1.3988 1.392 1.389 1.401 1.4004 1.0942 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 18 11 11 13 12 12 14 9 9 9 12 12 27 10 10 10 11 11 29 9 9 9 15 15 31 10 10 10 16 16 33 13 13 17 14 14 18 7 7 15 8 8 16 1 1 15 2 2 16 3 3 17 4 4 18 5 5 19 6 6 20 21 21 23 22 22 24 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 39 40 13 35 35 14 36 36 12 27 28 27 28 28 11 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 17 19 19 18 20 20 15 21 21 16 22 22 15 23 23 16 24 24 17 25 25 18 26 26 19 25 25 20 26 26 23 37 37 24 38 38 111.5319 111.811 113.3489 109.8411 109.7115 112.1544 110.2721 109.2636 107.5059 109.1712 113.3287 109.4474 110.8304 106.5161 108.4493 112.9664 108.8861 110.6534 109.3474 106.4712 115.2798 107.3206 108.3514 110.1715 110.0062 105.1966 109.4873 109.2086 111.6606 108.385 111.882 106.0865 120.4422 122.0596 117.4978 121.2166 121.3117 117.3992 123.4288 115.2703 121.3007 124.5732 114.8818 120.5439 119.6647 119.0183 121.317 120.4578 117.8879 121.6501 119.176 120.6498 120.1742 118.8244 120.267 120.9085 119.8517 119.3493 120.7991 119.8585 119.2882 120.8529 118.9106 120.6026 120.4868 118.6441 120.817 120.5389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 40 40 13 13 13 35 35 35 11 11 11 35 35 35 14 14 14 36 36 36 12 12 12 36 36 36 9 9 9 27 27 27 28 28 28 9 9 31 31 32 32 10 10 33 33 34 34 13 13 19 19 13 13 17 17 14 14 20 20 14 14 18 18 7 7 15 15 8 8 16 16 1 1 15 15 2 2 16 16 3 3 17 17 4 4 18 18 5 5 19 19 6 6 20 20 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 17 17 18 18 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 15 21 16 22 12 27 28 12 27 28 15 31 32 15 31 32 11 29 30 11 29 30 16 33 34 16 33 34 10 29 30 10 29 30 10 29 30 17 19 17 19 17 19 18 20 18 20 18 20 7 21 7 21 1 23 1 23 8 22 8 22 2 24 2 24 3 25 3 25 4 26 4 26 5 25 5 25 6 26 6 26 23 37 23 37 24 38 24 38 21 37 21 37 22 38 22 38 3.0201 -177.1402 7.7966 -172.577 -170.757 -52.1193 66.4167 66.1283 -175.234 -56.698 -60.0417 176.8141 63.6887 63.1443 -59.9999 -173.1253 -177.2643 59.6964 -58.3666 60.7218 -62.3175 179.6195 167.2103 48.6828 -68.3235 -70.2024 171.2701 54.2638 173.2046 -62.3699 54.5983 54.7448 179.1704 -63.8614 -62.443 61.9826 178.9508 104.3323 -75.4258 -134.0494 46.1924 -18.5216 161.7202 -37.029 146.1466 82.0087 -94.8157 -161.3661 21.8095 0.3634 -179.4669 -179.8677 0.302 -0.4284 179.4943 179.8066 -0.2706 2.7413 -176.8651 179.6856 0.0792 -2.0664 177.1771 -179.0076 0.2359 -0.0187 179.9958 179.8247 -0.1608 0.0916 -179.8736 179.7344 -0.2309 0.0228 -179.9786 -179.9004 0.0982 -0.935 178.8529 179.8028 -0.4094 179.9931 0.0945 -0.0216 -179.9201 -179.9002 0.1173 0.0646 -179.9179 -179.9484 -0.0497 0.053 179.9517 -179.9609 0.0217 0.2501 -179.7673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 240 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 40 40 40 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= 21736 NPrTT= 104778 LenC2= 15336 LenP2D= 44552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 2.82D-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 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00246 0.00377 0.00413 0.00481 0.00562 0.00640 0.01036 0.01453 0.01520 0.01666 0.01858 0.01973 0.01988 0.01999 0.02044 0.02053 0.02064 0.02075 0.02085 0.02088 0.02096 0.02109 0.02114 0.02130 0.02143 0.02157 0.02182 0.02313 0.04209 0.04238 0.04774 0.05033 0.05404 0.05495 0.06311 0.06710 0.08707 0.08953 0.09579 0.10324 0.10910 0.11508 0.12239 0.12450 0.12555 0.13569 0.15725 0.15985 0.16000 0.16694 0.19464 0.20284 0.21491 0.21746 0.22088 0.22753 0.23456 0.23527 0.24054 0.24256 0.24686 0.24969 0.24991 0.24999 0.25000 0.25047 0.25061 0.25150 0.25254 0.25530 0.26048 0.28190 0.28355 0.29320 0.31138 0.31425 0.31700 0.31734 0.31785 0.32038 0.32359 0.32367 0.32457 0.32539 0.32871 0.33242 0.33781 0.33935 0.34110 0.34366 0.34420 0.34559 0.34754 0.35090 0.35243 0.39254 0.41047 0.41248 0.41768 0.42799 0.43036 0.43875 0.44214 0.44761 0.45078 0.45710 0.45992 0.46746 0.47131 0.48861 0.50364 0.51562 0.72116 1.19526 RFO step: Lambda=-3.23033760D-07. 1 2 3 0.00246588 0.00000261 0.00000000 0.00000154 0.00000047 0.00000047 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 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 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 3.44546 3.44564 3.41249 3.41683 3.41798 3.42382 2.63628 1.86976 2.59663 2.03445 2.78329 2.78870 1.94398 2.81473 2.84556 1.95170 2.90972 2.09492 2.11500 2.10500 2.08667 2.90744 2.08452 2.09682 2.87866 2.09449 2.08867 2.69513 2.67826 2.71633 2.66913 2.67911 2.68057 2.66053 2.66568 2.65100 2.65261 2.66452 2.66500 2.06475 2.06522 1.94900 1.83068 2.03728 1.97092 1.94667 1.99065 1.93618 1.92213 1.91632 1.89410 1.98476 1.89224 1.90918 1.86456 1.92853 1.94144 1.89317 1.91765 1.90586 1.87599 2.01868 1.87682 1.88892 1.89511 1.93396 1.84138 1.92861 1.85553 1.95395 1.90743 1.94029 1.87480 2.11767 2.10901 2.05621 2.05435 2.14815 2.07914 2.15357 2.03576 2.09385 2.10097 2.11056 2.07161 2.06991 2.08539 2.12783 2.08329 2.08603 2.11371 2.08735 2.08024 2.11559 2.07797 2.08295 2.12227 2.12707 2.06569 2.09042 2.12387 2.06541 2.09391 2.08235 2.10079 2.10004 2.08556 2.10108 2.09651 0.00513 -3.13641 0.30752 -2.84385 -3.00709 -0.94163 1.13068 0.98552 3.05098 -1.15989 -1.08083 3.08171 1.10030 1.22092 -0.89973 -2.88113 3.11086 0.97600 -1.08372 0.92832 -1.20654 3.01692 2.86920 0.80131 -1.24103 -1.22400 2.99129 0.94895 3.12465 -1.00979 1.04372 1.05804 -3.07640 -1.02290 -0.96915 1.17959 -3.05009 1.71568 -1.39939 -2.45670 0.71141 -0.44205 2.72607 -0.68585 2.51616 1.35012 -1.73106 -2.86659 0.33542 0.01084 -3.13081 3.12669 -0.01497 -0.00021 3.13134 -3.11619 0.01536 0.06794 -3.06409 -3.13160 0.01955 -0.05562 3.06752 -3.13598 -0.01284 0.00355 -3.13569 -3.13798 0.00596 -0.00003 3.13988 3.13194 -0.01133 -0.01788 3.12509 3.13385 -0.00637 -0.02118 3.12044 3.13890 -0.00266 -3.13588 0.00189 0.00337 3.14114 3.13582 0.00316 -0.00409 -3.13675 3.13968 0.00191 -0.00324 -3.14101 -3.13036 0.00232 0.01121 -3.13930 0.00001 0.00004 0.00000 0.00001 0.00008 0.00007 0.00009 0.00004 0.00005 0.00015 0.00008 0.00007 0.00003 0.00001 0.00009 -0.00002 0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00005 -0.00001 -0.00003 -0.00003 0.00007 0.00001 0.00005 0.00000 0.00001 0.00003 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00010 0.00002 0.00003 0.00005 -0.00002 -0.00003 0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00002 0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00005 -0.00002 -0.00003 0.00004 -0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00003 -0.00006 -0.00009 0.00000 -0.00002 -0.00002 0.00004 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 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0.00009 0.00014 0.00000 0.00005 0.00005 0.00009 -0.00003 0.00001 0.00011 0.00010 0.00004 0.00002 0.00002 0.00017 -0.00018 -0.00003 0.00003 0.00001 -0.00002 -0.00004 0.00004 0.00010 0.00000 0.00006 -0.00003 -0.00001 -0.00001 0.00001 0.00016 0.00010 0.00001 -0.00005 -0.00011 -0.00001 -0.00010 -0.00006 0.00012 0.00009 0.00019 0.00007 0.00004 0.00062 0.00018 0.00024 0.00006 0.00000 0.00026 -0.00005 0.00001 0.00003 -0.00008 -0.00007 0.00001 0.00009 -0.00006 -0.00004 0.00018 -0.00002 -0.00011 -0.00008 0.00017 0.00005 0.00011 0.00001 0.00002 0.00009 0.00004 0.00005 0.00003 -0.00007 -0.00005 -0.00002 -0.00001 0.00006 -0.00013 -0.00050 -0.00039 -0.00033 0.00009 -0.00016 -0.00032 0.00005 -0.00015 -0.00003 -0.00028 0.00020 0.00020 -0.00011 0.00005 -0.00013 0.00027 -0.00020 0.00012 0.00000 -0.00005 -0.00008 0.00003 0.00003 0.00008 -0.00008 -0.00009 -0.00017 0.00005 0.00013 0.00016 -0.00016 0.00015 0.00001 -0.00012 0.00010 0.00001 0.00000 -0.00010 0.00010 0.00001 -0.00004 0.00003 0.00024 -0.00011 -0.00014 0.00024 -0.00017 -0.00007 0.00006 0.00003 -0.00009 0.00002 0.00006 -0.00007 -0.00009 0.00001 0.00008 -0.00008 0.00005 0.00003 0.00003 0.00002 -0.00005 0.00007 0.00003 -0.00010 -0.00176 -0.00147 -0.00020 -0.00053 0.00004 -0.00037 -0.00024 0.00145 0.00104 0.00117 -0.00048 -0.00048 -0.00051 -0.00190 -0.00190 -0.00193 0.00136 0.00106 0.00097 0.00184 0.00155 0.00145 0.00016 0.00019 0.00013 -0.00024 -0.00021 -0.00026 0.00043 0.00060 0.00078 0.00075 0.00092 0.00110 0.00056 0.00073 0.00092 0.00020 -0.00002 0.00016 -0.00006 0.00029 0.00007 0.00019 0.00029 0.00007 0.00017 0.00038 0.00049 0.00008 -0.00023 0.00030 -0.00001 0.00031 0.00012 0.00010 -0.00009 -0.00003 0.00030 -0.00012 0.00021 0.00017 -0.00030 0.00028 -0.00019 -0.00006 -0.00020 0.00022 0.00009 0.00001 0.00017 -0.00032 -0.00016 0.00011 -0.00008 0.00030 0.00010 -0.00017 -0.00035 0.00031 0.00012 -0.00021 -0.00021 -0.00007 -0.00008 0.00025 -0.00005 0.00009 -0.00021 -0.00021 -0.00020 -0.00002 -0.00002 -0.00024 0.00005 -0.00007 0.00023 -0.00002 0.00010 -0.00001 0.00002 0.00028 0.00024 0.00027 0.00005 0.00018 0.00032 0.00035 0.00036 0.00013 0.00002 0.00024 -0.00002 -0.00001 0.00001 -0.00010 -0.00004 0.00000 0.00010 -0.00005 -0.00008 0.00020 -0.00002 -0.00009 -0.00012 0.00015 0.00000 0.00011 -0.00001 0.00002 0.00010 0.00006 0.00002 -0.00001 -0.00011 -0.00009 0.00001 0.00001 0.00007 0.00001 -0.00074 -0.00050 -0.00049 0.00005 -0.00007 -0.00034 0.00008 -0.00014 -0.00010 -0.00033 0.00024 0.00023 -0.00003 0.00001 -0.00009 0.00027 -0.00032 0.00014 0.00000 0.00004 -0.00030 0.00012 0.00004 0.00012 0.00003 0.00001 -0.00019 0.00000 0.00000 0.00016 -0.00008 0.00004 0.00004 0.00003 -0.00006 0.00002 0.00003 -0.00014 0.00011 0.00007 -0.00013 0.00005 0.00021 -0.00004 -0.00017 0.00022 -0.00013 -0.00010 0.00011 0.00003 -0.00013 0.00004 0.00007 -0.00011 -0.00009 0.00002 0.00007 -0.00005 0.00002 0.00002 0.00008 0.00000 -0.00008 0.00011 0.00003 -0.00014 -0.00163 -0.00143 -0.00068 -0.00110 0.00060 0.00016 0.00029 0.00260 0.00217 0.00230 -0.00043 -0.00060 -0.00061 -0.00241 -0.00258 -0.00259 0.00224 0.00191 0.00178 0.00273 0.00239 0.00227 0.00032 0.00030 0.00020 -0.00002 -0.00004 -0.00014 -0.00039 -0.00021 -0.00007 -0.00007 0.00011 0.00025 -0.00029 -0.00012 0.00003 0.00024 0.00002 0.00038 0.00016 0.00061 0.00039 0.00020 0.00031 0.00023 0.00034 0.00043 0.00054 -0.00005 -0.00026 0.00016 -0.00005 0.00024 0.00013 0.00003 -0.00008 -0.00013 0.00029 -0.00023 0.00018 0.00001 -0.00026 0.00012 -0.00015 0.00003 -0.00006 0.00022 0.00014 0.00007 0.00026 -0.00035 -0.00015 0.00022 0.00002 0.00033 0.00013 -0.00015 -0.00018 0.00012 0.00009 -0.00018 -0.00021 -0.00009 -0.00012 0.00029 0.00005 0.00009 -0.00015 -0.00023 -0.00021 -0.00004 -0.00001 -0.00009 0.00015 -0.00006 0.00018 3.44544 3.44574 3.41248 3.41685 3.41826 3.42406 2.63655 1.86981 2.59681 2.03477 2.78363 2.78906 1.94411 2.81474 2.84580 1.95167 2.90970 2.09493 2.11490 2.10496 2.08668 2.90754 2.08447 2.09674 2.87886 2.09447 2.08858 2.69501 2.67841 2.71633 2.66924 2.67910 2.68058 2.66064 2.66574 2.65102 2.65260 2.66441 2.66490 2.06475 2.06524 1.94907 1.83069 2.03654 1.97041 1.94618 1.99069 1.93611 1.92179 1.91640 1.89396 1.98465 1.89191 1.90942 1.86479 1.92850 1.94145 1.89308 1.91792 1.90554 1.87614 2.01868 1.87686 1.88862 1.89523 1.93401 1.84150 1.92864 1.85554 1.95376 1.90743 1.94029 1.87497 2.11759 2.10905 2.05626 2.05438 2.14810 2.07916 2.15359 2.03563 2.09396 2.10104 2.11044 2.07166 2.07012 2.08535 2.12766 2.08352 2.08590 2.11361 2.08746 2.08027 2.11546 2.07801 2.08302 2.12216 2.12698 2.06571 2.09049 2.12382 2.06543 2.09393 2.08243 2.10079 2.09996 2.08568 2.10111 2.09637 0.00350 -3.13783 0.30684 -2.84495 -3.00649 -0.94147 1.13098 0.98812 3.05315 -1.15759 -1.08126 3.08111 1.09969 1.21851 -0.90231 -2.88373 3.11310 0.97792 -1.08194 0.93104 -1.20414 3.01919 2.86952 0.80161 -1.24083 -1.22402 2.99125 0.94881 3.12426 -1.01000 1.04365 1.05797 -3.07629 -1.02265 -0.96945 1.17947 -3.05006 1.71592 -1.39937 -2.45632 0.71157 -0.44143 2.72646 -0.68564 2.51647 1.35035 -1.73072 -2.86616 0.33595 0.01079 -3.13107 3.12685 -0.01502 0.00003 3.13147 -3.11616 0.01528 0.06781 -3.06381 -3.13183 0.01973 -0.05560 3.06725 -3.13585 -0.01300 0.00358 -3.13575 -3.13776 0.00610 0.00003 3.14014 3.13160 -0.01148 -0.01765 3.12511 3.13418 -0.00624 -0.02133 3.12026 3.13903 -0.00257 -3.13606 0.00168 0.00328 3.14102 3.13610 0.00321 -0.00400 -3.13689 3.13945 0.00170 -0.00327 -3.14102 -3.13045 0.00247 0.01115 -3.13912 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000027 0.009136 0.002466 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.252102e-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 1 2 3 4 5 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 19 20 21 22 23 24 25 26 19 20 21 22 23 24 17 39 18 40 11 13 35 12 14 36 12 27 28 29 30 15 31 32 16 33 34 17 19 18 20 21 22 23 24 25 26 25 26 37 38 1.8233 1.8234 1.8058 1.8081 1.8087 1.8118 1.3951 0.9894 1.3741 1.0766 1.4729 1.4757 1.0287 1.4895 1.5058 1.0328 1.5398 1.1086 1.1192 1.1139 1.1042 1.5385 1.1031 1.1096 1.5233 1.1084 1.1053 1.4262 1.4173 1.4374 1.4124 1.4177 1.4185 1.4079 1.4106 1.4028 1.4037 1.41 1.4103 1.0926 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 18 11 11 13 12 12 14 9 9 9 12 12 27 10 10 10 11 11 29 9 9 9 15 15 31 10 10 10 16 16 33 13 13 17 14 14 18 7 7 15 8 8 16 1 1 15 2 2 16 3 3 17 4 4 18 5 5 19 6 6 20 21 21 23 22 22 24 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 39 40 13 35 35 14 36 36 12 27 28 27 28 28 11 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 17 19 19 18 20 20 15 21 21 16 22 22 15 23 23 16 24 24 17 25 25 18 26 26 19 25 25 20 26 26 23 37 37 24 38 38 111.6695 104.8905 116.7277 112.9251 111.536 114.0558 110.935 110.13 109.7968 108.5241 113.7181 108.4174 109.3879 106.8312 110.4965 111.2364 108.4704 109.8731 109.1975 107.4866 115.6621 107.534 108.227 108.5821 110.808 105.5031 110.5013 106.3138 111.9532 109.2876 111.1704 107.4184 121.3338 120.8371 117.8124 117.7054 123.08 119.1258 123.3903 116.6407 119.969 120.3769 120.9265 118.6943 118.5973 119.4843 121.9159 119.364 119.5208 121.1068 119.5965 119.189 121.2143 119.0589 119.344 121.5971 121.8721 118.3554 119.7725 121.6886 118.3393 119.9721 119.3099 120.3663 120.3235 119.494 120.3831 120.121 -DE/DX = 0.0|-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 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 39 39 40 40 13 13 13 35 35 35 11 11 11 35 35 35 14 14 14 36 36 36 12 12 12 36 36 36 9 9 9 27 27 27 28 28 28 9 9 31 31 32 32 10 10 33 33 34 34 13 13 19 19 13 13 17 17 14 14 20 20 14 14 18 18 7 7 15 15 8 8 16 16 1 1 15 15 2 2 16 16 3 3 17 17 4 4 18 18 5 5 19 19 6 6 20 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 17 17 18 18 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 15 21 16 22 12 27 28 12 27 28 15 31 32 15 31 32 11 29 30 11 29 30 16 33 34 16 33 34 10 29 30 10 29 30 10 29 30 17 19 17 19 17 19 18 20 18 20 18 20 7 21 7 21 1 23 1 23 8 22 8 22 2 24 2 24 3 25 3 25 4 26 4 26 5 25 5 25 6 26 6 26 23 37 23 37 24 38 24 38 21 37 21 37 22 38 22 0.2938 -179.7029 17.6194 -162.9407 -172.2937 -53.9514 64.7834 56.4662 174.8085 -66.4567 -61.9271 176.5689 63.0428 69.9535 -51.5506 -165.0767 178.239 55.9209 -62.0928 53.1887 -69.1294 172.8569 164.3932 45.9116 -71.1059 -70.1301 171.3884 54.3709 179.0295 -57.8567 59.8006 60.6211 -176.265 -58.6078 -55.5285 67.5854 -174.7574 98.3011 -80.1793 -140.7586 40.7611 -25.3274 156.1922 -39.2962 144.1653 77.3561 -99.1824 -164.2435 19.2179 0.6211 -179.3823 179.1459 -0.8575 -0.0119 179.4125 -178.5444 0.88 3.8927 -175.5596 -179.4274 1.1203 -3.1865 175.7558 -179.6783 -0.736 0.2036 -179.6618 -179.7932 0.3414 -0.002 179.9016 179.4472 -0.6492 -1.0242 179.0547 179.5563 -0.3648 -1.2133 178.7881 179.846 -0.1525 -179.6729 0.1082 0.193 179.9741 179.6691 0.1811 -0.2343 -179.7223 179.8906 0.1094 -0.1855 -179.9667 -179.3564 0.1329 0.6421 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 464.90139999999985 AuxInfo=1/0/N:11,12,25,26,13,14,15,16,23,24,21,22,19,20,17,18,5,6,3,4,1,2,9,10,7,8/E:(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)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40ClClClClClClOONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10s11;s9;s10;s13;s14;s7s15;s8s16;s1s15;s2s16;s3s17;s4s18;s5s19;s6s20;s21s23;s22s24;s11;s11;s12;s12;s13;s13;s14;s14;s9;s10;s25;s26;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.129456 0.000000 6.208914 11.143757 0.000000 11.422279 6.208686 9.428020 0.000000 3.082342 11.511283 5.378601 12.552513 0.000000 12.657101 3.055318 12.429044 5.374363 13.775690 0.000000 5.139617 9.750524 2.837801 8.068960 5.850003 11.265770 0.000000 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0.90726 0.04938 0.17641 0.15036 1.17429 0.81418 0.72145 0.71221 0.84898 0.90376 0.89139 0.14453 0.15462 0.24050 1.17429 0.81418 0.72515 0.67606 0.79203 0.94058 0.91336 0.03941 0.21921 0.18258 1.17425 0.81396 0.74662 0.29363 0.85838 0.89375 0.88267 0.07158 -0.03653 -0.22187 1.17423 0.81397 0.74258 0.34140 0.88772 0.85359 0.89531 -0.09063 0.13820 -0.27041 1.17434 0.81387 0.76982 0.27792 0.82744 0.91528 0.82719 0.10101 -0.02233 0.06020 1.17434 0.81383 0.76775 0.30633 0.83495 0.82764 0.90451 0.03075 0.12968 -0.03846 1.17428 0.81382 0.73655 0.69053 0.90239 0.87749 0.84308 0.18303 0.04022 0.05449 1.17428 0.81382 0.73471 0.71223 0.93726 0.89110 0.79128 0.13508 0.21335 -0.02902 1.17426 0.81392 0.74137 0.66531 0.90085 0.87570 0.85412 0.22470 0.09044 0.05381 1.17427 0.81392 0.74214 0.65435 0.93693 0.88814 0.80365 0.16598 0.23689 -0.05083 1.17427 0.81392 0.73995 0.63858 0.85445 0.91493 0.85711 0.11859 0.02567 0.03966 1.17426 0.81394 0.73940 0.62206 0.83748 0.87262 0.91979 -0.00932 0.17146 0.02161 1.17433 0.81401 0.74852 0.51973 0.84646 0.91294 0.87537 0.16786 0.15916 0.00890 1.17433 0.81402 0.74895 0.50682 0.90544 0.82577 0.90536 0.13907 0.18847 0.03250 0.51269 0.27141 0.51388 0.27861 0.51438 0.28475 0.50807 0.24556 0.50391 0.22129 0.51658 0.29187 0.50607 0.24480 0.50833 0.24492 0.50476 0.22774 0.50188 0.21293 0.50681 0.21336 0.50793 0.21516 0.47327 0.17390 0.43239 0.16427 -3.1231 -2.2262 2.3356 4.4906 -220.0943 -191.2334 -203.9465 -1.3321 2.9007 2.1666 -15.0029 13.8580 1.1449 -1.3321 2.9007 2.1666 -146.1005 -283.1668 13.6892 -46.9650 -117.5342 -46.9147 -30.9075 -118.2662 -14.8628 -27.2070 -26296.5588 -2278.5549 -3970.4886 -855.6849 29.5527 -778.8782 286.4365 221.1624 301.2387 -4504.6639 -5146.4203 -1022.9169 -1.6119 62.2227 -192.8807 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 464.90139999999985 AuxInfo=1/0/N:11,12,25,26,13,14,15,16,23,24,21,22,19,20,17,18,5,6,3,4,1,2,9,10,7,8/E:(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)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40ClClClClClClOONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10s11;s9;s10;s13;s14;s7s15;s8s16;s1s15;s2s16;s3s17;s4s18;s5s19;s6s20;s21s23;s22s24;s11;s11;s12;s12;s13;s13;s14;s14;s9;s10;s25;s26;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.199517 0.000000 6.424695 11.093544 0.000000 11.695671 6.437379 9.826767 0.000000 3.260842 11.586732 5.529482 13.048908 0.000000 12.927485 3.261278 12.509279 5.536541 14.087772 0.000000 5.277618 9.714107 2.952882 8.230986 6.027672 11.327071 0.000000 8.799300 5.239073 8.117504 3.029658 10.461743 6.026595 6.075387 0.000000 3.490039 7.868040 6.164015 8.445466 5.979723 10.280113 3.781974 5.495592 0.000000 6.748924 4.472709 7.361416 5.394477 8.460447 6.524348 5.418911 2.540191 3.779907 0.000000 4.596965 6.796625 5.830978 7.122307 6.554354 8.995931 3.530364 4.206720 1.472851 2.489082 0.000000 5.507074 5.474865 7.206613 6.640514 7.611649 7.856690 5.009911 3.635253 2.465015 1.489489 1.539756 0.000000 3.091325 9.226351 5.373437 9.210401 5.382526 11.505908 2.997791 6.414702 1.475719 4.991335 2.510402 3.832221 0.000000 7.831912 3.154512 8.803777 5.315174 9.621614 5.398640 6.923351 2.846485 4.976990 1.505804 3.862359 2.512874 6.309738 0.000000 2.794040 9.622317 4.123671 9.683881 4.145851 11.847099 2.483987 7.030548 2.551741 5.512766 3.130728 4.573490 1.538548 6.910065 0.000000 9.167524 2.800948 9.284524 4.122470 10.735974 4.138736 7.572801 2.439641 6.230191 2.488912 4.964105 3.824641 7.453379 1.523322 7.966715 0.000000 4.114098 9.830176 2.792805 9.211183 4.636300 11.738986 1.395058 6.845433 3.499062 5.678701 3.554904 5.066919 2.585216 7.159290 1.426203 7.991134 0.000000 9.554529 4.138792 8.954371 2.787987 11.099103 4.652666 7.165228 1.374076 6.394460 2.867689 5.062525 4.216007 7.445916 2.534312 7.979167 1.437420 7.819957 0.000000 1.823259 10.068958 4.601649 10.823281 2.818304 12.494277 3.741706 8.117096 3.336454 6.305435 4.056165 5.307979 2.571242 7.598240 1.417273 8.745963 2.434938 8.940452 0.000000 10.225890 1.823353 10.331992 4.614196 11.644702 2.820919 8.838398 3.715340 7.480185 3.749410 6.235200 5.042716 8.739150 2.581517 9.176127 1.412441 9.195314 2.457142 9.853301 0.000000 4.618956 10.466853 1.805814 9.979757 4.081744 12.301893 2.393700 7.800303 4.732669 6.594777 4.697391 6.129325 3.882576 8.044737 2.462532 8.795774 1.417724 8.662996 2.795845 9.896638 0.000000 10.910312 4.629307 9.769515 1.808111 12.310917 4.086815 8.166874 2.429745 7.758012 4.255817 6.401299 5.628450 8.740465 3.834548 9.214344 2.456882 8.922668 1.418494 10.205901 2.806089 9.686636 0.000000 2.798799 10.690886 4.088633 11.479803 1.808718 13.022433 4.220360 8.933621 4.616291 7.140924 5.088667 6.330150 3.877440 8.436504 2.469945 9.484708 2.827866 9.683317 1.407894 10.508995 2.427489 10.876451 0.000000 11.492489 2.801633 11.028792 4.094502 12.793742 1.811809 9.651150 4.215355 8.664273 4.890599 7.353793 6.266591 9.852035 3.872906 10.254279 2.458358 10.133971 2.841295 11.001712 1.410615 10.788299 2.430724 11.604748 0.000000 4.115076 10.884613 2.774865 11.089951 2.771649 12.932344 3.696051 8.792627 5.197911 7.274358 5.362472 6.696632 4.395818 8.645454 2.857403 9.510591 2.457505 9.557856 2.437568 10.532198 1.402849 10.636772 1.410002 11.505883 0.000000 11.806907 4.119148 10.773084 2.779783 13.107283 2.774393 9.352671 3.717236 8.787995 5.097436 7.427625 6.514245 9.854684 4.365441 10.274493 2.844893 10.014399 2.463532 11.165235 2.442602 10.696419 1.403702 11.777476 1.410256 11.558493 0.000000 5.339932 7.196944 5.659084 6.504315 7.212403 9.069531 3.079227 3.711434 2.106118 2.725541 1.108584 2.162957 2.721299 4.145351 3.418454 5.007660 3.532187 4.789086 4.599043 6.365268 4.764674 6.041374 5.600962 7.341565 5.673009 7.205088 0.000000 4.527755 6.778801 5.083819 7.277800 5.944344 8.928953 3.264030 4.531056 2.179002 2.704158 1.119211 2.183490 2.885770 4.118922 2.920180 5.101819 3.107991 5.249422 3.703101 6.269556 4.005377 6.519858 4.486706 7.356090 4.619155 7.468073 1.788886 0.000000 5.150317 5.300180 7.630980 7.508235 7.272656 8.019400 5.656571 4.563333 2.704852 2.159016 2.185809 1.113919 4.139727 2.766350 4.774064 4.230761 5.455278 4.919910 5.221628 5.248819 6.406586 6.322667 6.210484 6.579641 6.749543 7.040016 3.090237 2.571476 0.000000 5.939309 5.793074 7.955252 6.651633 8.355120 8.104734 5.497069 3.650650 2.705949 2.116607 2.169863 1.104220 4.059288 2.767196 5.096526 4.044981 5.673361 4.330607 5.908679 5.298375 6.863064 5.727460 7.057398 6.485258 7.482687 6.666761 2.475381 3.093150 1.788662 0.000000 2.701680 9.945216 6.146477 10.162099 5.384377 12.360615 3.922641 7.322425 2.091738 5.843735 3.420874 4.548853 1.103079 7.060292 2.159987 8.292166 3.387639 8.347917 2.737326 9.563715 4.563596 9.670379 4.108586 10.724359 4.860305 10.773941 3.698859 3.869973 4.706624 4.628049 0.000000 4.138966 9.536434 5.351124 8.773787 6.255954 11.587973 2.623990 6.122604 2.105531 5.137369 2.785757 4.123593 1.109589 6.491449 2.193447 7.498843 2.725423 7.285178 3.455094 8.850522 4.124470 8.508140 4.640173 9.866608 4.910170 9.715939 2.535172 3.290255 4.677163 4.195347 1.761329 0.000000 7.969465 3.655138 9.430116 5.584548 10.075319 5.875664 7.288500 3.074633 4.979270 2.105593 4.076026 2.616368 6.356650 1.108358 7.178862 2.159711 7.558150 2.945007 7.906033 3.157166 8.574529 4.216807 8.880561 4.374111 9.190597 4.802351 4.304540 4.594596 2.893589 2.411504 6.994889 6.484632 0.000000 7.736347 2.612446 9.125605 6.231865 9.419901 5.388387 7.442793 3.909829 5.264438 2.175659 4.269593 2.894708 6.646983 1.105274 7.142630 2.181339 7.489808 3.452352 7.638173 2.722819 8.274727 4.629827 8.409210 4.125994 8.710423 4.908329 4.784314 4.383578 2.710010 3.304648 7.338228 6.995239 1.784240 0.000000 2.933323 7.772003 6.647014 9.104277 5.594569 10.414171 4.560318 6.109384 1.028712 4.079139 2.099504 2.686316 2.085794 5.107901 2.877087 6.480794 4.018778 6.854914 3.217171 7.625326 5.084969 8.250837 4.482989 8.892828 5.286255 9.170901 2.990032 2.563568 2.483364 3.007519 2.355299 2.969361 5.116753 5.183936 0.000000 6.672572 4.525040 6.768907 5.581500 7.999662 6.499419 5.191848 3.002318 4.040813 1.032793 2.663121 2.093934 5.121477 2.098700 5.348937 2.787560 5.367322 3.184361 6.055619 3.866061 6.099081 4.439585 6.713461 4.948022 6.736312 5.188381 2.981041 2.429728 2.532096 2.984807 6.048106 5.345162 2.971817 2.450747 4.288462 0.000000 4.975333 11.520728 2.905836 11.767219 2.894280 13.486164 4.563824 9.606793 6.259640 8.115416 6.350370 7.637081 5.488432 9.455349 3.950015 10.252033 3.446821 10.308471 3.430396 11.202170 2.170602 11.325256 2.176591 12.130089 1.092616 12.192146 6.658606 5.528016 7.654971 8.473314 5.931965 5.983176 10.069577 9.472055 6.308289 7.491337 0.000000 12.844777 4.976387 11.483242 2.912224 14.065729 2.892573 10.167387 4.599167 9.813380 6.155910 8.438772 7.578116 10.835293 5.458016 11.227728 3.937762 10.890903 3.451794 12.144587 3.433766 11.531542 2.171759 12.718566 2.174866 12.429946 1.092870 8.157319 8.456661 8.126009 7.716454 11.771899 10.648324 5.867936 5.984897 10.227121 6.211740 13.027179 0.000000 5.243465 9.424430 3.942107 7.865729 6.512421 11.082826 0.989437 5.575147 3.224386 5.003933 3.040954 4.486932 2.516047 6.483810 2.559726 7.186713 1.986088 6.751340 3.958076 8.515434 3.243928 7.805490 4.717433 9.356462 4.436400 9.042862 2.424216 3.093494 5.223383 4.811772 3.452240 1.885596 6.718909 7.079360 4.128032 4.962990 5.385711 9.883052 0.000000 7.765576 5.054906 7.535960 4.066481 9.476545 6.398264 5.437402 1.076583 4.508300 1.533193 3.193465 2.583263 5.508911 2.239840 6.119512 2.411214 6.053675 1.951255 7.144013 3.807950 7.034790 3.262970 7.989834 4.613329 7.943420 4.401046 2.849807 3.534429 3.524786 2.740360 6.413384 5.340013 2.557513 3.260251 5.071388 2.099683 8.787935 5.374834 4.936275 0.000000 0.2005382 0.0429103 0.0396492 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= 296 296 296 296 296 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 21736 NPrTT= 104778 LenC2= 15166 LenP2D= 43994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 3.33D-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= 297 297 297 297 297 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -3636.32006517796 -3636.37877354536 -0.058708367399 -3636.64189856447 -0.263125019107 -3636.59217650842 0.049722056042 -3636.68802533289 -0.095848824469 -3636.70018628084 -0.012160947947 -3636.70052411893 -0.000337838086 -3636.70059344182 -0.000069322892 -3636.70059652793 -0.000003086107 -3636.70071355554 -0.000117027609 -3636.70071849163 -0.000004936094 -3636.70071659856 0.000001893074 -3636.70071900574 -0.000002407180 -3636.70071905999 -0.000000054258 -3636.70071906075 -0.000000000753 -3636.70071906081 -0.000000000062 -3636.70071906085 -0.000000000037 -3636.70071906 17 3.626342890173e+03 -1.482428646867e+04 4.450240924871e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361350 IEndB= 361350 NGot= 939524096 MDV= 939292619 LenX= 939292619 LenY= 939179282 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. -1.22874038e+00 -8.75858303e-01 9.18913303e-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 17 17 17 17 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001078969 -0.032349400 0.040683297 -0.000750543 -0.003344536 0.050963992 0.002007687 0.029988189 -0.039858532 -0.000591198 0.001429845 -0.048663382 -0.030369518 0.017842432 0.037708674 0.042113963 0.022358781 0.020239514 0.020988043 -0.019348233 -0.019731124 -0.035477874 -0.023443021 -0.008652372 0.002038813 0.007823107 -0.010367698 0.000477235 -0.016179833 0.006002544 0.000085883 -0.012437622 0.005283477 0.001293346 0.000208134 -0.011920676 -0.001690869 -0.017978752 0.001012251 -0.003630469 -0.004427607 -0.000916279 -0.001298910 0.000968634 -0.006217052 0.002017886 0.001513202 0.000206057 -0.007595336 0.006885550 0.008134961 0.009273695 0.006270177 0.002282989 0.001392495 0.020548265 -0.026968539 -0.000474975 0.001803129 -0.031272634 -0.001261855 -0.021915544 0.028663334 -0.000206603 -0.000639920 0.036436923 0.016315247 -0.005550409 -0.024936327 -0.021214989 -0.010786963 -0.018435447 -0.002872090 0.003656516 0.001262038 0.004600860 0.002251846 0.000145272 0.000297670 -0.001771746 0.004556571 0.000060896 0.002810457 0.000968985 -0.000316588 0.002201595 0.002028270 -0.002278081 0.007095290 -0.001269538 0.004379749 0.006730087 -0.002952297 0.000350378 -0.002205962 0.007445697 -0.005901843 0.004206735 -0.001341572 0.001219248 -0.000268068 -0.003759782 -0.000768257 -0.002586550 0.003640341 -0.000224777 0.002702770 -0.002432223 0.000456670 -0.000723202 0.000217934 -0.000148517 -0.000117404 0.000344137 -0.004943823 0.012687720 -0.002727257 0.013726320 0.014092313 0.004195471 0.050963992 0.015190171 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3636.74121499248 -3636.74141109780 -0.000196105322 -3636.74140605080 0.000005046997 -3636.74141311505 -0.000007064250 -3636.74166761692 -0.000254501866 -3636.74167132328 -0.000003706357 -3636.74166954970 0.000001773579 -3636.74167178678 -0.000002237084 -3636.74167182368 -0.000000036901 -3636.74167182412 -0.000000000437 -3636.74167182424 -0.000000000122 -3636.74167182427 -0.000000000032 -3636.74167182 12 3.624847686685e+03 -1.469753669501e+04 4.387551805298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361350 IEndB= 361350 NGot= 939524096 MDV= 939292619 LenX= 939292619 LenY= 939179282 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. (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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22.593661 22.611976 22.623426 22.641008 22.643830 22.668973 22.753726 22.769318 31.461420 31.469123 41.493677 41.560742 217.616436 217.646929 217.735351 217.749982 217.821512 217.832079 137.016828 137.016866 137.016892 137.016828 137.016874 137.016909 29.116151 29.115846 22.048362 22.048800 15.955823 15.955309 15.955587 15.955137 15.955456 15.955165 15.955781 15.957974 15.955089 15.957471 15.958108 15.954525 15.958142 15.953893 15.954230 15.954085 21.398349 21.398306 21.398432 21.398310 21.398259 21.398393 20.479216 20.478649 20.497653 20.478715 20.497802 20.479115 20.498008 20.498191 20.478676 20.497934 20.498576 20.497706 20.497772 20.478803 20.497974 20.498033 20.497820 20.498449 2.566110 2.439613 1.784474 1.813297 1.899049 1.952761 2.444595 2.719962 2.458355 2.711663 2.488193 2.417987 1.935852 2.069922 1.941586 2.320944 2.390754 1.685824 1.626805 1.454524 1.689860 1.761850 1.770844 2.011601 1.602176 1.329819 1.465475 1.389447 1.516704 1.363044 1.846226 1.372061 1.580593 1.584667 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34.827021 34.834711 34.881975 34.879667 34.927270 34.923295 57.407319 57.407708 57.406856 57.406857 57.407167 57.411347 57.411307 57.394198 57.396087 57.391063 57.393190 57.392572 57.395068 57.396560 57.385924 57.384547 80.073239 80.072236 105.844738 105.844089 561.848364 561.863772 561.974289 561.970455 562.076380 562.070606 3.624847686685D+03 PT7496S Sun Dec 3 01:58:14 2017 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 Cl Cl Cl Cl Cl Cl O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.046800 0.032244 0.059479 0.041200 0.045255 0.030484 -0.373703 -0.399050 -0.232197 -0.404219 -0.394049 -0.351182 -0.605909 -0.476846 0.523559 0.514044 0.255263 0.248691 -0.315874 -0.374093 -0.394473 -0.365433 -0.177134 -0.163296 -0.227285 -0.240748 0.215902 0.207512 0.200873 0.246372 0.274801 0.191544 0.249123 0.246747 0.267508 0.285187 0.279830 0.276910 0.352828 0.403335 0.00000 -100.70481 -18.82990 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Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74384 1.22400 0.97499 1.00949 1.09276 0.92531 1.80275 1.79483 1.78967 0.22735 0.22792 0.22831 0.92271 0.82266 0.75710 0.95498 0.79896 0.71133 0.74384 1.22401 0.97495 1.00950 1.09212 0.92385 1.80322 1.80267 1.78145 0.22723 0.22749 0.22905 0.92983 0.92041 0.65126 0.95107 0.96023 0.56876 0.74384 1.22400 0.97486 1.00989 1.09427 0.92280 1.80305 1.79397 1.79017 0.22736 0.22796 0.22823 0.92647 0.81248 0.76397 0.95891 0.77588 0.71285 0.74384 1.22401 0.97474 1.01002 1.09221 0.92241 1.80349 1.80269 1.78116 0.22718 0.22760 0.22901 0.93372 0.91965 0.64851 0.95833 0.96563 0.54777 0.74384 1.22400 0.97487 1.00987 1.09373 0.92173 1.79498 1.80197 1.79030 0.22813 0.22727 0.22824 0.82246 0.91485 0.76542 0.81501 0.92339 0.71674 0.74384 1.22401 0.97478 1.00996 1.09212 0.92233 1.79033 1.79743 1.79959 0.22839 0.22806 0.22736 0.76442 0.85228 0.88542 0.72416 0.86989 0.88009 1.13230 0.85941 0.95060 0.89783 1.17167 1.14223 1.14182 0.38867 0.32143 0.37225 1.13232 0.85940 0.94711 0.90312 1.04408 1.19518 1.20905 0.25118 0.45537 0.39727 1.15932 0.83106 0.83321 0.73344 0.94003 1.16581 0.94823 0.12326 0.39941 0.10825 1.15935 0.83101 0.82115 0.80973 0.92496 0.96786 1.15446 0.16649 0.18540 0.44208 1.17431 0.81421 0.72924 0.64877 0.83423 0.88787 0.91397 0.04284 0.15935 0.17771 1.17433 0.81421 0.73186 0.62806 0.82914 0.88532 0.91385 0.04979 0.16497 0.14216 1.17429 0.81419 0.72347 0.70750 0.84107 0.89470 0.90986 0.12830 0.14922 0.26898 1.17429 0.81416 0.72639 0.67508 0.78295 0.95183 0.90802 0.04068 0.21761 0.17692 1.17432 0.81399 0.74692 0.34268 0.84929 0.88678 0.86745 0.07755 -0.02585 -0.20810 1.17427 0.81400 0.74210 0.37690 0.87797 0.85174 0.88794 -0.04785 0.12665 -0.24911 1.17440 0.81391 0.76806 0.31685 0.82016 0.91114 0.81262 0.10115 -0.02847 0.07463 1.17440 0.81386 0.76656 0.32724 0.83881 0.80820 0.89772 0.02291 0.12616 -0.02493 1.17443 0.81385 0.73480 0.72965 0.88863 0.84365 0.81493 0.15845 0.03134 0.05654 1.17443 0.81385 0.73178 0.75967 0.91940 0.87723 0.75024 0.11336 0.20247 -0.02017 1.17440 0.81394 0.73742 0.70571 0.89027 0.84353 0.82925 0.19796 0.04964 0.07451 1.17441 0.81394 0.73741 0.70434 0.92296 0.87802 0.76094 0.12162 0.21941 -0.03235 1.17440 0.81396 0.73616 0.68116 0.83186 0.90378 0.82576 0.10942 -0.00446 0.05181 1.17438 0.81400 0.73495 0.66567 0.81605 0.84703 0.90069 -0.00461 0.16372 -0.00379 1.17435 0.81404 0.75152 0.52594 0.84562 0.91537 0.86383 0.16806 0.16227 0.00987 1.17436 0.81404 0.75178 0.51667 0.90224 0.82183 0.89976 0.15173 0.18240 0.02592 0.51473 0.26553 0.51170 0.29013 0.51284 0.28224 0.51211 0.23463 0.50903 0.21178 0.51679 0.27029 0.50868 0.23465 0.50993 0.23274 0.50138 0.22512 0.49715 0.20045 0.50555 0.20661 0.50626 0.21139 0.48091 0.16020 0.43071 0.15546 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 Cl Cl Cl Cl Cl Cl O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.008962 -0.020929 0.009032 -0.011968 0.003219 -0.014448 -0.378206 -0.394070 -0.242022 -0.462492 -0.382499 -0.333686 -0.611583 -0.467955 0.474961 0.445397 0.235540 0.249070 -0.246256 -0.322265 -0.316634 -0.300691 -0.123865 -0.108082 -0.230854 -0.240732 0.219734 0.198164 0.204920 0.253259 0.279188 0.212919 0.256667 0.257326 0.273499 0.302397 0.287840 0.282350 0.358892 0.413827 0.00000 -1.36805655e+00 -9.14557086e-01 9.98303358e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4773 -2.3246 2.5374 4.8922 -226.3876 -193.1576 -206.9484 -1.2369 4.1659 0.1198 -17.5564 15.6736 1.8828 -1.2369 4.1659 0.1198 -143.7306 -299.6746 2.0726 -52.0187 -122.6518 -56.5036 -31.6463 -122.7836 -14.4954 -38.7390 -27308.8330 -2539.0882 -4059.5091 -969.3993 159.5673 -837.4359 187.4431 351.7762 210.6980 -4729.3758 -5369.4732 -1084.4281 -44.5044 88.1150 -201.5436 0 -3636.7416718 7.964E-9 4.675E-5 -13.0527628,11.652948,1.3998148,-0.91957,3.0972481,0.0890367 C01 [X(C16H14Cl6N2O2)] -1.3680565 -0.9145571 0.9983034 @ -0.000013641 0.000002917 0.000015638 0.000024287 0.000002030 0.000036571 -0.000003934 0.000009763 0.000006081 0.000000888 0.000001517 -0.000011937 -0.000040158 0.000018718 0.000069184 0.000053016 0.000025185 0.000036851 -0.000000576 0.000012463 -0.000087753 0.000079518 0.000015548 -0.000145593 0.000067552 -0.000173746 0.000053483 -0.000091915 0.000051170 -0.000060934 0.000024578 0.000149754 -0.000063097 -0.000026052 -0.000006433 0.000051118 -0.000099546 0.000009341 -0.000086630 0.000050166 -0.000047523 0.000077861 0.000028200 0.000028640 -0.000060646 0.000016354 -0.000008583 -0.000048108 -0.000053359 -0.000012070 0.000121177 0.000014635 0.000052637 0.000027514 -0.000018127 -0.000021905 0.000055887 0.000003651 0.000001588 0.000001256 0.000037254 0.000006165 -0.000021979 -0.000012623 -0.000017290 -0.000006915 0.000042130 0.000010147 -0.000098085 -0.000039520 -0.000039844 -0.000053257 -0.000030098 0.000019534 0.000038156 0.000017176 0.000022197 0.000014157 0.000006499 -0.000024219 0.000000895 -0.000008624 -0.000036869 0.000009231 0.000013723 -0.000003243 -0.000024802 -0.000001352 -0.000002678 -0.000024934 0.000009697 0.000001329 -0.000009543 0.000025697 0.000021191 0.000023042 0.000000501 0.000003180 -0.000001990 -0.000016958 0.000001252 -0.000042262 -0.000028548 0.000051850 0.000018832 0.000009855 -0.000021785 0.000043564 0.000006472 -0.000005916 0.000012366 0.000000108 -0.000005346 0.000014076 0.000045406 -0.000012052 0.000006790 -0.000092330 -0.000078613 0.000114737 464.90139999999985 AuxInfo=1/0/N:11,12,25,26,13,14,15,16,23,24,21,22,19,20,17,18,5,6,3,4,1,2,9,10,7,8/E:(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)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40ClClClClClClOONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10s11;s9;s10;s13;s14;s7s15;s8s16;s1s15;s2s16;s3s17;s4s18;s5s19;s6s20;s21s23;s22s24;s11;s11;s12;s12;s13;s13;s14;s14;s9;s10;s25;s26;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000223883 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H14Cl6N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 464.90139999999985 0 1 AuxInfo=1/0/N:11,12,25,26,13,14,15,16,23,24,21,22,19,20,17,18,5,6,3,4,1,2,9,10,7,8/E:(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)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40ClClClClClClOONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10s11;s9;s10;s13;s14;s7s15;s8s16;s1s15;s2s16;s3s17;s4s18;s5s19;s6s20;s21s23;s22s24;s11;s11;s12;s12;s13;s13;s14;s14;s9;s10;s25;s26;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30847.inp" -scrdir="/scratch/" chk=000223883-Freq.chk nprocshared=4 mem=3GB #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 000223883 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 35 35 35 35 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 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 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 3 3 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000201 0.000068 0.076650 0.022570 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.014822e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3048.3954937057 336 752 336 121 121 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 40 40 40 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 0 464.90139999999985 AuxInfo=1/0/N:11,12,25,26,13,14,15,16,23,24,21,22,19,20,17,18,5,6,3,4,1,2,9,10,7,8/E:(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)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40ClClClClClClOONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10s11;s9;s10;s13;s14;s7s15;s8s16;s1s15;s2s16;s3s17;s4s18;s5s19;s6s20;s21s23;s22s24;s11;s11;s12;s12;s13;s13;s14;s14;s9;s10;s25;s26;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.199516 0.000000 6.424695 11.093544 0.000000 11.695670 6.437378 9.826767 0.000000 3.260842 11.586733 5.529482 13.048909 0.000000 12.927485 3.261278 12.509279 5.536540 14.087772 0.000000 5.277618 9.714108 2.952882 8.230986 6.027672 11.327071 0.000000 8.799299 5.239074 8.117504 3.029658 10.461743 6.026596 6.075387 0.000000 3.490039 7.868040 6.164016 8.445466 5.979723 10.280114 3.781974 5.495592 0.000000 6.748924 4.472709 7.361416 5.394477 8.460447 6.524348 5.418911 2.540191 3.779906 0.000000 4.596966 6.796625 5.830978 7.122306 6.554354 8.995931 3.530364 4.206719 1.472852 2.489081 0.000000 5.507073 5.474865 7.206613 6.640514 7.611649 7.856691 5.009911 3.635253 2.465015 1.489489 1.539755 0.000000 3.091325 9.226351 5.373437 9.210401 5.382526 11.505908 2.997792 6.414702 1.475719 4.991334 2.510402 3.832221 0.000000 7.831912 3.154512 8.803777 5.315173 9.621615 5.398640 6.923351 2.846485 4.976991 1.505805 3.862358 2.512875 6.309738 0.000000 2.794039 9.622318 4.123671 9.683882 4.145851 11.847099 2.483988 7.030548 2.551741 5.512766 3.130729 4.573490 1.538548 6.910065 0.000000 9.167524 2.800947 9.284525 4.122470 10.735974 4.138736 7.572802 2.439642 6.230191 2.488912 4.964105 3.824642 7.453379 1.523321 7.966716 0.000000 4.114098 9.830175 2.792805 9.211183 4.636301 11.738986 1.395058 6.845432 3.499062 5.678701 3.554903 5.066918 2.585215 7.159290 1.426204 7.991134 0.000000 9.554529 4.138793 8.954372 2.787986 11.099103 4.652666 7.165228 1.374077 6.394460 2.867689 5.062524 4.216008 7.445916 2.534312 7.979168 1.437421 7.819957 0.000000 1.823258 10.068958 4.601649 10.823282 2.818304 12.494277 3.741707 8.117096 3.336454 6.305435 4.056165 5.307980 2.571242 7.598241 1.417273 8.745964 2.434939 8.940453 0.000000 10.225890 1.823353 10.331993 4.614196 11.644702 2.820919 8.838398 3.715340 7.480185 3.749410 6.235199 5.042716 8.739149 2.581516 9.176128 1.412440 9.195314 2.457142 9.853301 0.000000 4.618956 10.466853 1.805814 9.979757 4.081745 12.301893 2.393700 7.800302 4.732669 6.594777 4.697391 6.129325 3.882575 8.044737 2.462532 8.795775 1.417724 8.662995 2.795846 9.896638 0.000000 10.910312 4.629307 9.769516 1.808110 12.310917 4.086815 8.166874 2.429746 7.758012 4.255818 6.401298 5.628450 8.740465 3.834548 9.214345 2.456883 8.922668 1.418494 10.205902 2.806090 9.686636 0.000000 2.798799 10.690886 4.088633 11.479803 1.808718 13.022433 4.220359 8.933620 4.616291 7.140924 5.088667 6.330150 3.877440 8.436504 2.469944 9.484709 2.827867 9.683317 1.407894 10.508995 2.427489 10.876451 0.000000 11.492489 2.801633 11.028792 4.094501 12.793742 1.811809 9.651151 4.215355 8.664273 4.890599 7.353792 6.266591 9.852034 3.872905 10.254279 2.458357 10.133970 2.841295 11.001712 1.410615 10.788299 2.430724 11.604748 0.000000 4.115076 10.884613 2.774864 11.089951 2.771649 12.932344 3.696050 8.792626 5.197911 7.274357 5.362472 6.696632 4.395818 8.645453 2.857402 9.510591 2.457506 9.557856 2.437568 10.532197 1.402849 10.636772 1.410002 11.505882 0.000000 11.806907 4.119148 10.773085 2.779782 13.107284 2.774393 9.352672 3.717237 8.787996 5.097436 7.427625 6.514246 9.854684 4.365441 10.274493 2.844894 10.014399 2.463532 11.165235 2.442602 10.696419 1.403702 11.777476 1.410256 11.558493 0.000000 5.339931 7.196945 5.659084 6.504316 7.212403 9.069531 3.079227 3.711434 2.106117 2.725541 1.108584 2.162957 2.721298 4.145352 3.418454 5.007660 3.532186 4.789087 4.599043 6.365269 4.764673 6.041375 5.600961 7.341565 5.673008 7.205089 0.000000 4.527754 6.778801 5.083819 7.277801 5.944345 8.928953 3.264030 4.531056 2.179002 2.704158 1.119211 2.183490 2.885769 4.118922 2.920180 5.101819 3.107992 5.249422 3.703102 6.269556 4.005377 6.519858 4.486705 7.356090 4.619155 7.468074 1.788886 0.000000 5.150317 5.300180 7.630980 7.508235 7.272656 8.019401 5.656571 4.563332 2.704852 2.159016 2.185809 1.113919 4.139727 2.766350 4.774064 4.230760 5.455278 4.919910 5.221628 5.248819 6.406586 6.322667 6.210485 6.579641 6.749543 7.040016 3.090237 2.571475 0.000000 5.939309 5.793074 7.955253 6.651634 8.355120 8.104735 5.497069 3.650650 2.705949 2.116607 2.169863 1.104220 4.059288 2.767197 5.096526 4.044981 5.673361 4.330608 5.908680 5.298375 6.863064 5.727461 7.057399 6.485258 7.482687 6.666761 2.475382 3.093150 1.788662 0.000000 2.701680 9.945216 6.146478 10.162099 5.384377 12.360616 3.922642 7.322425 2.091738 5.843735 3.420875 4.548853 1.103079 7.060293 2.159987 8.292167 3.387639 8.347918 2.737326 9.563716 4.563595 9.670380 4.108585 10.724359 4.860305 10.773941 3.698859 3.869974 4.706624 4.628049 0.000000 4.138965 9.536434 5.351125 8.773788 6.255954 11.587974 2.623990 6.122604 2.105531 5.137368 2.785758 4.123593 1.109589 6.491450 2.193447 7.498844 2.725423 7.285178 3.455094 8.850522 4.124470 8.508141 4.640173 9.866608 4.910170 9.715940 2.535172 3.290255 4.677163 4.195347 1.761328 0.000000 7.969465 3.655138 9.430116 5.584548 10.075320 5.875664 7.288500 3.074634 4.979270 2.105594 4.076026 2.616368 6.356649 1.108359 7.178863 2.159711 7.558150 2.945008 7.906033 3.157167 8.574529 4.216808 8.880561 4.374111 9.190597 4.802352 4.304540 4.594596 2.893588 2.411504 6.994890 6.484632 0.000000 7.736347 2.612446 9.125606 6.231865 9.419901 5.388388 7.442793 3.909829 5.264438 2.175660 4.269592 2.894708 6.646983 1.105275 7.142630 2.181339 7.489808 3.452353 7.638173 2.722819 8.274726 4.629828 8.409210 4.125995 8.710423 4.908329 4.784314 4.383578 2.710009 3.304649 7.338229 6.995240 1.784241 0.000000 2.933322 7.772004 6.647015 9.104278 5.594570 10.414172 4.560318 6.109385 1.028712 4.079139 2.099505 2.686316 2.085793 5.107902 2.877087 6.480795 4.018778 6.854915 3.217170 7.625327 5.084968 8.250838 4.482989 8.892828 5.286254 9.170902 2.990031 2.563568 2.483365 3.007520 2.355298 2.969361 5.116753 5.183936 0.000000 6.672572 4.525040 6.768908 5.581501 7.999663 6.499419 5.191849 3.002318 4.040813 1.032793 2.663121 2.093934 5.121477 2.098700 5.348938 2.787561 5.367322 3.184362 6.055620 3.866061 6.099081 4.439586 6.713461 4.948022 6.736312 5.188381 2.981042 2.429728 2.532095 2.984807 6.048106 5.345163 2.971817 2.450747 4.288463 0.000000 4.975333 11.520728 2.905836 11.767220 2.894280 13.486165 4.563824 9.606792 6.259640 8.115416 6.350370 7.637082 5.488432 9.455349 3.950015 10.252034 3.446822 10.308471 3.430396 11.202170 2.170602 11.325257 2.176591 12.130089 1.092617 12.192146 6.658606 5.528016 7.654972 8.473315 5.931965 5.983176 10.069577 9.472055 6.308289 7.491337 0.000000 12.844776 4.976387 11.483243 2.912224 14.065729 2.892572 10.167387 4.599167 9.813380 6.155910 8.438771 7.578116 10.835292 5.458016 11.227729 3.937761 10.890903 3.451793 12.144587 3.433765 11.531542 2.171758 12.718566 2.174866 12.429945 1.092869 8.157319 8.456661 8.126008 7.716454 11.771899 10.648324 5.867936 5.984896 10.227122 6.211740 13.027179 0.000000 5.243464 9.424430 3.942108 7.865730 6.512420 11.082827 0.989437 5.575147 3.224386 5.003933 3.040954 4.486932 2.516046 6.483810 2.559726 7.186714 1.986087 6.751340 3.958076 8.515434 3.243927 7.805491 4.717432 9.356462 4.436399 9.042862 2.424215 3.093494 5.223382 4.811773 3.452240 1.885596 6.718909 7.079360 4.128031 4.962991 5.385710 9.883052 0.000000 7.765576 5.054905 7.535961 4.066481 9.476545 6.398263 5.437403 1.076583 4.508300 1.533193 3.193464 2.583263 5.508911 2.239840 6.119513 2.411214 6.053674 1.951255 7.144014 3.807949 7.034790 3.262970 7.989834 4.613328 7.943420 4.401046 2.849808 3.534430 3.524786 2.740360 6.413384 5.340014 2.557513 3.260252 5.071388 2.099683 8.787935 5.374833 4.936276 0.000000 C16H14Cl6N2O2 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 0 464.90139999999985 AuxInfo=1/0/N:11,12,25,26,13,14,15,16,23,24,21,22,19,20,17,18,5,6,3,4,1,2,9,10,7,8/E:(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)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40ClClClClClClOONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10s11;s9;s10;s13;s14;s7s15;s8s16;s1s15;s2s16;s3s17;s4s18;s5s19;s6s20;s21s23;s22s24;s11;s11;s12;s12;s13;s13;s14;s14;s9;s10;s25;s26;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2005382 0.0429103 0.0396492 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= 21736 NPrTT= 104778 LenC2= 15166 LenP2D= 43994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 3.33D-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= 293 297 297 297 297 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -3636.38814446647 -3636.33888313348 0.049261332991 -3636.62995944676 -0.291076313276 -3636.51847848612 0.111480960639 -3636.72912205507 -0.210643568951 -3636.73981233040 -0.010690275335 -3636.74102502519 -0.001212694789 -3636.74126623259 -0.000241207404 -3636.74128367277 -0.000017440173 -3636.74128772099 -0.000004048225 -3636.74165664921 -0.000368928219 -3636.74166053642 -0.000003887205 -3636.74165875438 0.000001782036 -3636.74166096075 -0.000002206366 -3636.74166098445 -0.000000023704 -3636.74166098521 -0.000000000757 -3636.74166098534 -0.000000000136 -3636.74166098536 -0.000000000013 -3636.74166099 18 3.624847774592e+03 -1.469753684585e+04 4.387551916564e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361894 IEndB= 361894 NGot= 402653184 MDV= 402421163 LenX= 402421163 LenY= 402307826 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652444 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= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.60D-14 1.00D-09 XBig12= 5.98D+02 1.05D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.60D-14 1.00D-09 XBig12= 1.39D+02 2.71D+00. 120 vectors produced by pass 2 Test12= 2.60D-14 1.00D-09 XBig12= 9.52D-01 1.37D-01. 120 vectors produced by pass 3 Test12= 2.60D-14 1.00D-09 XBig12= 1.36D-03 2.80D-03. 109 vectors produced by pass 4 Test12= 2.60D-14 1.00D-09 XBig12= 5.06D-07 4.77D-05. 24 vectors produced by pass 5 Test12= 2.60D-14 1.00D-09 XBig12= 3.62D-11 7.88D-07. 3 vectors produced by pass 6 Test12= 2.60D-14 1.00D-09 XBig12= 9.10D-15 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 616 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.709 28.548 294.929 4.663 -3.595 198.305 426.426 66.142 599.861 14.673 -21.420 371.345 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6111.300S Sun Dec 3 02:23:53 2017 -100.73800 -100.72875 -100.72345 -100.72206 -100.71287 -100.70481 -18.82990 -18.77084 -14.05287 -14.02183 -10.01533 -10.00492 -9.99979 -9.99527 -9.98922 -9.98859 -9.98061 -9.97312 -9.97302 -9.97000 -9.96569 -9.96509 -9.96224 -9.95629 -9.94907 -9.93836 -9.21690 -9.20763 -9.20224 -9.20099 -9.19179 -9.18363 -7.04278 -7.03391 -7.02897 -7.02853 -7.02842 -7.02690 -7.01946 -7.01896 -7.01801 -7.01421 -7.01341 -7.01299 -7.01252 -7.00980 -7.00359 -7.00320 -6.99564 -6.99490 -1.01287 -0.96452 -0.88357 -0.86888 -0.85514 -0.84172 -0.82074 -0.80219 -0.80049 -0.78603 -0.77394 -0.75684 -0.73287 -0.71572 -0.69321 -0.68484 -0.66082 -0.65463 -0.63149 -0.59927 -0.58538 -0.56918 -0.56501 -0.54554 -0.53811 -0.51632 -0.49308 -0.48497 -0.47187 -0.46734 -0.46092 -0.45489 -0.44458 -0.43790 -0.42760 -0.42471 -0.41966 -0.41119 -0.40810 -0.40369 -0.39740 -0.38978 -0.38486 -0.38262 -0.36980 -0.36622 -0.36327 -0.36262 -0.35499 -0.35094 -0.34436 -0.34403 -0.33077 -0.32308 -0.31430 -0.30935 -0.30849 -0.29464 -0.29031 -0.28790 -0.28410 -0.28238 -0.27210 -0.26554 -0.26405 -0.25110 -0.23922 -0.23070 -0.22641 -0.21004 -0.19939 -0.08416 -0.07353 -0.06833 -0.06588 -0.05748 -0.04707 -0.03514 -0.01710 -0.01159 -0.00064 0.00911 0.02331 0.03761 0.05840 0.06537 0.07462 0.07783 0.08892 0.09578 0.10404 0.10959 0.11992 0.12323 0.12835 0.12983 0.13571 0.14064 0.14633 0.15075 0.15842 0.16744 0.17358 0.17595 0.18412 0.19649 0.20318 0.21236 0.21522 0.22062 0.22660 0.23523 0.24304 0.24453 0.24563 0.25899 0.26393 0.27142 0.27840 0.28290 0.29178 0.29806 0.31031 0.31196 0.32597 0.33135 0.33176 0.33616 0.34002 0.34337 0.34570 0.34696 0.35472 0.35875 0.36160 0.36612 0.36749 0.37512 0.37770 0.37959 0.38614 0.38942 0.40036 0.41080 0.41650 0.43345 0.43563 0.44035 0.45109 0.46130 0.46496 0.47400 0.48265 0.48512 0.48916 0.50324 0.51447 0.51651 0.52006 0.53317 0.54977 0.55574 0.57018 0.57840 0.59572 0.61354 0.61555 0.62327 0.62855 0.63164 0.64340 0.64509 0.65823 0.66441 0.66793 0.67177 0.68503 0.68633 0.69444 0.69840 0.70093 0.71376 0.71594 0.72577 0.74898 0.76011 0.77061 0.77853 0.78591 0.79980 0.80430 0.83100 0.84050 0.84123 0.84892 0.86176 0.87334 0.87891 0.89636 0.90893 0.91634 0.92875 0.93588 0.95171 0.95351 0.96586 0.98371 0.99169 1.00640 1.01717 1.02389 1.02583 1.03180 1.05793 1.06709 1.07985 1.08553 1.09621 1.11901 1.12413 1.13662 1.14696 1.15156 1.17518 1.18881 1.21029 1.22667 1.27972 1.29100 1.31419 1.33463 1.36424 1.47365 1.56083 1.71010 1.75806 5.83606 5.84461 5.85120 5.85522 5.86019 5.87063 5.87275 5.87686 5.88582 5.88624 5.89057 5.89328 5.90137 5.90591 5.91206 5.91760 5.95971 5.96306 8.72311 8.75134 8.82829 8.84337 8.90426 8.91566 22.21810 22.25577 22.48855 22.49728 22.51979 22.53591 22.54330 22.58362 22.59366 22.61198 22.62342 22.64101 22.64383 22.66897 22.75372 22.76932 31.46143 31.46913 41.49367 41.56074 217.61644 217.64693 217.73536 217.74998 217.82151 217.83208 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 Cl Cl Cl Cl Cl Cl O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.008881 -0.020931 0.009043 -0.011956 0.003171 -0.014424 -0.378206 -0.394062 -0.241910 -0.462407 -0.382437 -0.333704 -0.611885 -0.467982 0.474975 0.445736 0.235673 0.248889 -0.246523 -0.322231 -0.316523 -0.300796 -0.123654 -0.108253 -0.231041 -0.240665 0.219715 0.198110 0.204918 0.253260 0.279238 0.212966 0.256649 0.257310 0.273489 0.302377 0.287901 0.282345 0.358882 0.413823 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 Cl Cl Cl Cl Cl Cl O O N N C C C C C C C C C C C C C C C C -0.008881 -0.020931 0.009043 -0.011956 0.003171 -0.014424 -0.019324 0.019762 0.031579 -0.160030 0.035388 0.124474 -0.119681 0.045977 0.474975 0.445736 0.235673 0.248889 -0.246523 -0.322231 -0.316523 -0.300796 -0.123654 -0.108253 0.056860 0.041679 0.00000 -1.45445486e+00 -1.08473936e+00 -6.42174638e-01 2.82708853e+02 2.85476695e+01 2.94929405e+02 4.66295369e+00 -3.59520776e+00 1.98305081e+02 -4.1680 -2.4661 -0.0019 -0.0016 0.0017 2.1118 8.7172 11.3537 14.4738 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.7922 11.2440 14.3934 27.8666 36.2940 64.3124 72.2655 86.0209 91.7822 101.6354 126.5238 131.6609 140.3577 153.7308 166.0630 178.6409 187.2983 200.1563 203.9940 209.1405 249.2068 255.3497 278.4968 284.2447 306.1749 310.3466 319.3100 334.3447 345.6368 350.9187 366.4575 370.1130 381.8174 412.3683 446.4500 449.4623 471.2131 498.1904 523.2167 533.8299 559.8630 583.7770 600.3209 608.8575 615.2704 646.9942 663.1132 700.2104 704.9938 743.0499 760.5435 814.0709 832.5409 854.2736 859.5665 860.8533 872.0396 872.9888 893.7039 920.0235 964.4505 989.6824 1028.4683 1079.4426 1102.9138 1104.1577 1117.9177 1128.4214 1142.3189 1155.5259 1171.0805 1180.4957 1186.4504 1237.4627 1240.1918 1254.5811 1265.2851 1281.1527 1289.0262 1307.5202 1329.7160 1331.8483 1348.1003 1361.7017 1376.9818 1392.0450 1396.9676 1418.2140 1425.0052 1431.8547 1452.1764 1464.6195 1473.1599 1479.0918 1489.1806 1499.7520 1557.5876 1576.1942 1592.1759 1604.2435 2259.4690 2863.3055 2929.5207 2966.3439 2981.9581 2997.1117 3044.4636 3059.0041 3064.9150 3180.5836 3183.5823 3406.0611 3452.3681 3574.9968 18.7401 12.8057 15.7794 9.9093 9.8733 18.0832 16.3478 6.7136 2.9863 4.2883 3.1598 4.3566 8.8621 6.1586 4.4915 15.6792 10.8467 14.2818 10.1062 6.5084 3.7129 6.7642 5.3174 5.3349 7.0956 22.7279 2.4763 2.2234 9.8099 10.9070 9.7167 4.8018 3.7789 4.0509 4.8825 4.2305 4.7684 5.2531 5.0585 5.1165 4.9819 4.3744 5.1156 9.5945 2.6564 2.4153 5.4254 7.3922 8.7822 6.3193 7.6669 1.1194 1.2929 5.3651 1.4260 1.3962 7.1758 6.4173 6.3457 2.6682 2.4621 2.0355 3.4615 2.3461 3.5449 2.1540 1.8090 2.0451 3.6971 2.4045 2.5831 2.5478 1.5584 1.3109 1.1818 2.3301 1.8511 1.5147 1.1364 1.2793 2.0345 2.2968 1.4554 4.3963 5.3996 1.5186 7.4198 2.9605 3.6589 1.2777 1.1422 1.0968 1.1970 1.1342 1.1997 1.6855 7.1970 3.3904 9.1477 3.2654 1.0703 1.0702 1.0696 1.0693 1.0600 1.0870 1.1022 1.0940 1.0922 1.0930 1.0933 1.0739 1.0746 1.0654 0.0007 0.0010 0.0019 0.0045 0.0077 0.0441 0.0503 0.0293 0.0148 0.0261 0.0298 0.0445 0.1029 0.0858 0.0730 0.2948 0.2242 0.3371 0.2478 0.1677 0.1359 0.2599 0.2430 0.2540 0.3919 1.2897 0.1488 0.1464 0.6905 0.7914 0.7688 0.3875 0.3246 0.4059 0.5734 0.5035 0.6238 0.7682 0.8159 0.8591 0.9200 0.8783 1.0862 2.0956 0.5925 0.5957 1.4056 2.1354 2.5717 2.0557 2.6129 0.4371 0.5280 2.3069 0.6208 0.6096 3.2151 2.8815 2.9862 1.3307 1.3493 1.1746 2.1572 1.6106 2.5406 1.5472 1.3320 1.5343 2.8424 1.8916 2.0872 2.0919 1.2925 1.1827 1.0710 2.1608 1.7460 1.4648 1.1125 1.2886 2.1195 2.4004 1.5584 4.8029 6.0321 1.7338 8.5313 3.5083 4.3776 1.5434 1.4192 1.3863 1.5305 1.4620 1.5675 2.2337 10.2874 4.9627 13.6629 4.9514 3.2193 5.1696 5.4082 5.5438 5.5536 5.7528 6.0191 6.0314 6.0446 6.5147 6.5287 7.3405 7.5463 8.0226 0.2498 0.4111 0.1472 0.3684 0.1890 0.0413 0.3478 0.3196 1.8974 4.2396 8.3595 1.3789 0.1032 0.8213 0.9331 0.9262 0.6547 0.9232 0.4347 5.9640 8.0153 1.3571 7.5114 6.7154 11.5974 0.1923 39.3692 124.9838 3.7282 2.4642 2.7754 13.8482 2.7113 53.2042 1.9344 5.1006 10.5767 13.7863 7.9137 23.5656 5.5825 27.1354 5.9415 1.3820 42.2078 139.3665 5.9606 40.3548 65.9802 11.6203 11.5316 19.0233 38.6204 1.7644 18.3671 17.8637 10.9984 7.3826 19.6109 35.1811 56.4118 27.1211 8.7352 97.1624 52.1701 28.1946 158.4791 11.4938 78.7824 154.3546 31.5993 20.7685 60.9118 27.3468 40.2987 27.5470 13.8807 12.0315 9.4673 7.2018 22.0780 40.7003 24.8871 29.4364 3.2817 19.5679 11.0569 209.9726 162.7620 146.6729 32.4769 10.4996 59.1539 10.9620 20.4560 44.8848 2.1129 16.6630 1.7160 171.4901 1785.1789 66.2907 35.4252 41.6020 14.3398 28.7822 6.0304 20.3824 5.4995 1.0400 2.0710 1.6622 1.9935 43.6099 17 17 17 17 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.07 -0.07 0.16 0.10 -0.10 -0.26 -0.03 0.16 -0.24 -0.18 0.09 0.35 0.10 0.08 0.15 0.03 -0.06 -0.09 -0.04 0.01 -0.20 -0.09 0.04 0.17 -0.01 -0.10 -0.01 -0.01 -0.08 -0.01 -0.01 -0.08 -0.02 0.00 -0.06 -0.04 -0.01 -0.10 -0.03 0.02 -0.03 -0.09 0.01 -0.03 -0.03 -0.01 -0.02 -0.02 -0.01 0.02 -0.12 -0.07 0.02 0.11 0.05 -0.01 0.05 0.02 -0.05 -0.08 0.00 0.09 -0.12 -0.10 0.03 0.18 0.06 0.06 0.04 -0.01 -0.03 -0.01 0.04 0.11 -0.05 -0.07 0.01 0.12 -0.03 -0.08 -0.01 0.00 -0.10 -0.01 0.01 -0.08 -0.09 0.01 -0.01 -0.04 -0.02 -0.13 0.01 -0.01 -0.12 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