Gaussian 09 GINC-KIMIK2161 CBGUSER 000121600 EM64L-G09RevD.01 26-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 353.52536099999975 0 1 AuxInfo=1/0/N:17,18,19,20,21,22,11,12,13,8,9,10,14,15,16,5,6,7,1,2,3,4/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34ClClClPC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s7;s5;s6;s7;s1s8;s2s9;s3s10;s11;s12;s13;s14s17;s15s18;s16s19;s8;s9;s10;s11;s12;s13;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18475.inp" -scrdir="/scratch/" chk=000121600.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000121600 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 35 35 31 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 34.9688527 34.9688527 34.9688527 30.9737634 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 3 3 3 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 19 20 21 22 14 15 16 5 6 7 8 11 9 12 10 13 14 23 15 24 16 25 17 26 18 27 19 28 20 21 22 20 29 21 30 22 31 32 33 34 1.7211 1.7211 1.721 1.8199 1.8271 1.8273 1.395 1.3949 1.3914 1.3914 1.3912 1.3913 1.3948 1.0846 1.3949 1.0843 1.3948 1.0844 1.3949 1.0873 1.3948 1.0873 1.3949 1.0871 1.3949 1.3948 1.3949 1.3949 1.0861 1.3948 1.0861 1.3949 1.0862 1.087 1.087 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 8 4 4 9 4 4 10 5 5 14 6 6 15 7 7 16 5 5 17 6 6 18 7 7 19 1 1 8 2 2 9 3 3 10 11 11 20 12 12 21 13 13 22 14 14 17 15 15 18 16 16 19 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 6 7 7 8 11 11 9 12 12 10 13 13 14 23 23 15 24 24 16 25 25 17 26 26 18 27 27 19 28 28 8 20 20 9 21 21 10 22 22 20 29 29 21 30 30 22 31 31 17 32 32 18 33 33 19 34 34 105.2136 105.2096 100.1633 120.0504 119.9558 119.9939 119.7899 119.7065 120.5036 119.7851 119.6936 120.5213 120.0056 122.4287 117.5634 119.7438 122.8192 117.4369 119.7444 123.2555 116.9525 120.0037 121.2344 118.7618 119.7492 121.5153 118.7353 119.7371 121.4238 118.8391 120.0481 119.9583 119.9936 120.0442 119.9556 120.0002 120.0522 119.9515 119.9963 119.9938 120.0042 120.002 119.9984 120.005 119.9966 120.0007 120.0073 119.9921 120.0094 120.8064 119.1842 120.0047 120.8122 119.1831 120.0003 120.8113 119.1884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 5 5 7 7 5 5 6 6 4 4 11 11 4 4 8 8 4 4 12 12 4 4 9 9 4 4 13 13 4 4 10 10 5 5 23 23 6 6 24 24 7 7 25 25 5 5 26 26 6 6 27 27 7 7 28 28 1 1 8 8 2 2 9 9 3 3 10 10 11 11 29 29 12 12 30 30 13 13 31 31 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 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 20 20 20 20 21 21 21 21 22 22 22 22 8 11 8 11 9 12 9 12 10 13 10 13 14 23 14 23 17 26 17 26 15 24 15 24 18 27 18 27 16 25 16 25 19 28 19 28 1 20 1 20 2 21 2 21 3 22 3 22 20 29 20 29 21 30 21 30 22 31 22 31 17 32 17 32 18 33 18 33 19 34 19 34 14 32 14 32 15 33 15 33 16 34 16 34 89.9775 -90.0056 -15.2965 164.7204 -0.0215 -179.9991 108.9419 -71.0356 89.9711 -89.9935 -18.9955 161.0399 -179.9875 -0.5647 -0.0045 179.4183 179.9774 0.0286 -0.0056 -179.9545 -179.9853 -0.0409 -0.0079 179.9365 179.985 -0.1954 0.0076 179.8272 -179.9777 -2.5664 -0.0134 177.3978 179.9759 0.0118 0.0116 -179.9525 179.9975 0.0062 0.547 -179.4443 -179.9939 -0.0015 0.0587 -179.9488 -179.992 0.0054 2.4365 -177.5661 0.0141 -179.9821 179.9642 -0.032 0.0021 179.9768 -179.8225 0.1522 -0.0018 -179.9896 179.9632 -0.0246 -179.989 -0.005 0.0022 179.9863 -179.9964 -0.0114 0.0112 179.9962 -179.9983 -0.0074 0.0044 179.9952 -0.0124 -179.9967 179.9838 -0.0005 -0.0115 -179.9967 -179.9861 0.0286 -0.0061 -179.9971 179.9816 -0.0093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 204 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 34 34 34 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= 14878 NPrTT= 72884 LenC2= 12665 LenP2D= 38461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.06D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00636 0.00842 0.01708 0.01748 0.01792 0.02050 0.02143 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02160 0.02165 0.02165 0.02168 0.02176 0.02180 0.02184 0.02190 0.02219 0.02255 0.08830 0.15145 0.15783 0.15907 0.15976 0.15987 0.15997 0.15999 0.16000 0.16000 0.16000 0.16006 0.16023 0.16160 0.16373 0.17505 0.20959 0.21990 0.21999 0.22126 0.23493 0.23502 0.23524 0.23592 0.24043 0.24229 0.24544 0.24968 0.24998 0.25014 0.25047 0.25372 0.27587 0.28528 0.33437 0.33467 0.35125 0.35133 0.35154 0.35167 0.35170 0.35225 0.35263 0.35268 0.35378 0.35474 0.35492 0.35710 0.42247 0.42353 0.42447 0.42593 0.42803 0.43075 0.45534 0.46407 0.46479 0.46483 0.46490 0.46514 0.46572 0.46806 0.46827 0.46939 0.47084 0.55231 RFO step: Lambda=-1.39343263D-08. 1 2 0.00160117 0.00000093 0.00000058 0.00000020 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 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 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 3.45107 3.45113 3.45127 3.57632 3.57683 3.57675 2.67782 2.68292 2.67824 2.68281 2.67760 2.68294 2.66172 2.06732 2.66179 2.06757 2.66166 2.06718 2.66918 2.07091 2.66922 2.07083 2.66932 2.07092 2.66043 2.66079 2.66046 2.67337 2.06946 2.67323 2.06944 2.67353 2.06947 2.06680 2.06683 2.06699 1.77013 1.77151 1.77143 2.15303 2.04337 2.08636 2.15403 2.04186 2.08694 2.15163 2.04495 2.08616 2.07474 2.11144 2.09699 2.07405 2.11172 2.09739 2.07513 2.11134 2.09670 2.10141 2.09080 2.09097 2.10143 2.09041 2.09133 2.10130 2.09096 2.09092 2.07178 2.07395 2.13746 2.07189 2.07374 2.13755 2.07105 2.07471 2.13741 2.10315 2.09503 2.08496 2.10277 2.09542 2.08495 2.10343 2.09490 2.08481 2.06312 2.10544 2.11461 2.06353 2.10498 2.11467 2.06282 2.10583 2.11452 1.64950 -1.52356 -0.17252 2.93761 -0.19622 2.91635 1.62586 -1.54476 1.64751 -1.52604 -0.17348 2.93616 3.10886 -0.02750 -0.00052 -3.13689 -3.12388 0.01326 -0.01249 3.12465 3.11131 -0.02418 -0.00055 -3.13603 -3.12502 0.01165 -0.01128 3.12538 3.10899 -0.02681 0.00007 -3.13573 -3.12306 0.01408 -0.01216 3.12498 -3.13486 0.01035 0.00155 -3.13643 -3.13622 0.00922 -0.00068 -3.13843 -3.13616 0.00943 -0.00031 -3.13790 0.01614 -3.13539 -3.12100 0.01065 0.01483 -3.13635 -3.12183 0.01017 0.01516 -3.13599 -3.12198 0.01005 3.13835 0.00152 -0.00686 3.13950 3.13963 0.00300 -0.00581 3.14074 3.13903 0.00216 -0.00657 3.13975 -0.00648 3.13032 -3.13820 -0.00139 -0.00629 3.13031 -3.13836 -0.00175 -0.00582 3.13103 -3.13790 -0.00106 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00001 0.00005 0.00000 -0.00002 0.00002 -0.00007 0.00007 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00078 0.00070 0.00075 0.00067 -0.00160 -0.00145 -0.00161 -0.00147 0.00095 0.00083 0.00102 0.00091 -0.00010 -0.00016 -0.00001 -0.00008 0.00009 0.00012 0.00001 0.00004 0.00015 0.00021 0.00000 0.00006 -0.00012 -0.00014 0.00002 0.00000 -0.00014 -0.00018 -0.00002 -0.00006 0.00012 0.00014 0.00001 0.00002 -0.00001 0.00000 0.00006 0.00007 0.00003 -0.00001 -0.00004 -0.00007 0.00000 0.00001 0.00005 0.00005 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00004 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00009 -0.00001 -0.00004 0.00000 0.00004 -0.00005 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00015 -0.00003 -0.00009 0.00003 0.00005 -0.00001 0.00002 0.00000 -0.00005 0.00003 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00005 -0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00067 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0.00003 -0.00015 0.00002 -0.00009 0.00001 0.00007 -0.00009 0.00009 0.00001 -0.00006 0.00002 0.00004 -0.00005 0.00004 0.00001 -0.00001 0.00003 -0.00002 -0.00002 -0.00003 0.00005 -0.00004 0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00145 0.00120 0.00146 0.00120 -0.00142 -0.00114 -0.00157 -0.00129 0.00129 0.00117 0.00129 0.00117 -0.00024 -0.00030 0.00002 -0.00004 0.00019 0.00024 -0.00006 -0.00001 0.00007 0.00005 -0.00022 -0.00024 -0.00008 -0.00011 0.00019 0.00016 -0.00019 -0.00039 -0.00007 -0.00026 0.00018 0.00017 0.00006 0.00005 0.00002 0.00002 0.00008 0.00008 0.00004 0.00009 0.00006 0.00011 0.00004 0.00002 0.00023 0.00022 0.00006 0.00003 0.00000 -0.00002 -0.00002 -0.00006 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00012 0.00003 0.00008 -0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00004 0.00001 -0.00002 -0.00011 -0.00002 -0.00007 0.00002 -0.00003 0.00000 -0.00003 0.00000 3.45110 3.45111 3.45125 3.57637 3.57695 3.57672 2.67775 2.68292 2.67830 2.68274 2.67757 2.68297 2.66175 2.06732 2.66176 2.06754 2.66166 2.06717 2.66915 2.07090 2.66923 2.07083 2.66930 2.07092 2.66039 2.66081 2.66043 2.67340 2.06946 2.67320 2.06943 2.67355 2.06947 2.06679 2.06683 2.06699 1.77016 1.77136 1.77145 2.15295 2.04338 2.08643 2.15394 2.04195 2.08694 2.15157 2.04498 2.08620 2.07469 2.11148 2.09700 2.07404 2.11176 2.09737 2.07510 2.11131 2.09675 2.10137 2.09083 2.09098 2.10143 2.09042 2.09132 2.10128 2.09097 2.09093 2.07175 2.07396 2.13748 2.07189 2.07374 2.13755 2.07105 2.07471 2.13742 2.10316 2.09504 2.08495 2.10278 2.09541 2.08496 2.10343 2.09492 2.08479 2.06311 2.10546 2.11460 2.06353 2.10500 2.11465 2.06283 2.10583 2.11451 1.65095 -1.52236 -0.17106 2.93881 -0.19764 2.91521 1.62429 -1.54604 1.64880 -1.52487 -0.17218 2.93734 3.10863 -0.02780 -0.00050 -3.13693 -3.12369 0.01350 -0.01255 3.12464 3.11137 -0.02413 -0.00077 -3.13627 -3.12509 0.01153 -0.01109 3.12554 3.10880 -0.02719 0.00000 -3.13599 -3.12287 0.01425 -0.01210 3.12502 -3.13484 0.01037 0.00163 -3.13635 -3.13618 0.00931 -0.00062 -3.13832 -3.13612 0.00946 -0.00008 -3.13769 0.01619 -3.13536 -3.12100 0.01063 0.01481 -3.13641 -3.12182 0.01015 0.01515 -3.13601 -3.12198 0.01006 3.13833 0.00153 -0.00688 3.13950 3.13975 0.00303 -0.00574 3.14072 3.13904 0.00214 -0.00655 3.13974 -0.00650 3.13028 -3.13819 -0.00141 -0.00641 3.13029 -3.13843 -0.00173 -0.00584 3.13103 -3.13793 -0.00106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.005650 0.001601 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.217651e-08 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 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 19 20 21 22 14 15 16 5 6 7 8 11 9 12 10 13 14 23 15 24 16 25 17 26 18 27 19 28 20 21 22 20 29 21 30 22 31 32 33 34 1.8262 1.8263 1.8263 1.8925 1.8928 1.8927 1.417 1.4197 1.4173 1.4197 1.4169 1.4198 1.4085 1.094 1.4086 1.0941 1.4085 1.0939 1.4125 1.0959 1.4125 1.0958 1.4125 1.0959 1.4078 1.408 1.4079 1.4147 1.0951 1.4146 1.0951 1.4148 1.0951 1.0937 1.0937 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 4 4 8 4 4 9 4 4 10 5 5 14 6 6 15 7 7 16 5 5 17 6 6 18 7 7 19 1 1 8 2 2 9 3 3 10 11 11 20 12 12 21 13 13 22 14 14 17 15 15 18 16 16 19 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 6 7 7 8 11 11 9 12 12 10 13 13 14 23 23 15 24 24 16 25 25 17 26 26 18 27 27 19 28 28 8 20 20 9 21 21 10 22 22 20 29 29 21 30 30 22 31 31 17 32 32 18 33 33 19 34 34 101.4209 101.5002 101.4954 123.3598 117.0762 119.5398 123.4168 116.9899 119.5727 123.2795 117.1672 119.5283 118.874 120.9768 120.1486 118.8344 120.9929 120.1718 118.896 120.9711 120.1321 120.4019 119.7938 119.8038 120.4029 119.7719 119.8247 120.3958 119.8029 119.8007 118.704 118.8285 122.4672 118.7107 118.8166 122.4724 118.6627 118.8723 122.4647 120.5016 120.0363 119.4596 120.4801 120.059 119.4587 120.5178 120.0291 119.4509 118.2082 120.6331 121.1581 118.2316 120.6063 121.1615 118.1909 120.6553 121.1532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 5 5 7 7 5 5 6 6 4 4 11 11 4 4 8 8 4 4 12 12 4 4 9 9 4 4 13 13 4 4 10 10 5 5 23 23 6 6 24 24 7 7 25 25 5 5 26 26 6 6 27 27 7 7 28 28 1 1 8 8 2 2 9 9 3 3 10 10 11 11 29 29 12 12 30 30 13 13 31 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 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 20 20 20 20 21 21 21 21 22 22 22 8 11 8 11 9 12 9 12 10 13 10 13 14 23 14 23 17 26 17 26 15 24 15 24 18 27 18 27 16 25 16 25 19 28 19 28 1 20 1 20 2 21 2 21 3 22 3 22 20 29 20 29 21 30 21 30 22 31 22 31 17 32 17 32 18 33 18 33 19 34 19 34 14 32 14 32 15 33 15 33 16 34 16 94.5092 -87.2937 -9.8844 168.3128 -11.2423 167.0946 93.1551 -88.508 94.3951 -87.4356 -9.9395 168.2297 178.1248 -1.5757 -0.0301 -179.7305 -178.985 0.7599 -0.7158 179.0291 178.2648 -1.3853 -0.0314 -179.6814 -179.0503 0.6673 -0.6463 179.0712 178.1321 -1.5359 0.004 -179.664 -178.938 0.8069 -0.6969 179.0479 -179.614 0.5929 0.089 -179.7041 -179.6921 0.5284 -0.039 -179.8186 -179.6887 0.5404 -0.0178 -179.7887 0.9245 -179.6447 -178.8204 0.6104 0.8496 -179.6997 -178.8677 0.5829 0.8688 -179.6792 -178.8761 0.576 179.8144 0.0872 -0.3928 179.88 179.8876 0.1717 -0.3331 179.951 179.8533 0.124 -0.3764 179.8943 -0.3713 179.3544 -179.8055 -0.0797 -0.3606 179.3535 -179.8146 -0.1004 -0.3332 179.3947 -179.7884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 353.52536099999975 AuxInfo=1/0/N:17,18,19,20,21,22,11,12,13,8,9,10,14,15,16,5,6,7,1,2,3,4/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34ClClClPC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s7;s5;s6;s7;s1s8;s2s9;s3s10;s11;s12;s13;s14s17;s15s18;s16s19;s8;s9;s10;s11;s12;s13;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.874579 0.000000 6.656289 6.984190 0.000000 5.484321 5.484237 5.484264 0.000000 4.000715 5.336991 6.159868 1.819858 0.000000 6.163684 3.995312 5.227630 1.827069 2.897437 0.000000 5.369098 6.296265 3.995146 1.827313 2.897555 2.802764 0.000000 2.704030 5.575058 5.632649 2.792926 1.394992 3.681288 3.073545 0.000000 5.748933 2.704014 5.614286 2.792852 3.045702 1.391363 3.764720 3.613386 0.000000 5.461513 5.837221 2.704004 2.792897 3.676247 2.942085 1.391229 3.534833 3.658130 0.000000 4.510922 5.575920 7.525413 2.791517 1.394859 3.680233 4.201862 2.416007 3.613337 5.034950 0.000000 7.437364 4.510780 5.238950 2.791771 4.213581 1.391448 3.367948 4.979234 2.416076 3.311747 4.977948 0.000000 5.767905 7.670862 4.510833 2.791664 3.675288 4.106741 1.391265 3.745901 5.116361 2.416014 4.878536 4.560712 0.000000 1.721116 6.023878 6.648041 4.094947 2.416093 4.884321 4.444784 1.394794 4.540529 4.828062 2.789806 6.233406 4.984638 0.000000 6.746876 1.721065 5.986349 4.094949 4.425056 2.409846 4.902944 4.885926 1.394890 4.522430 4.886051 2.789715 6.286451 5.696977 0.000000 5.940524 6.914067 1.720990 4.094989 4.879928 4.304395 2.409687 4.491056 4.967040 1.394832 6.268706 4.483578 2.789843 5.657498 5.694714 0.000000 3.999855 6.024502 8.312786 4.094038 2.416035 4.883502 5.288293 2.789747 4.540398 6.013868 1.394886 6.232368 5.883587 2.416084 5.696966 7.150911 0.000000 8.233040 3.999714 5.635845 4.094154 5.297001 2.409885 4.605252 5.967198 2.789813 4.247100 5.966260 1.394774 5.843092 7.119913 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1.4718 54.4316 36.0219 99.7466 -69.4059 -12.1204 58.0889 -0.4370 5.3493 50.5465 -4.2806 -4807.0893 -4807.8300 -1953.8403 32.2783 17.7885 3.1207 68.6755 13.9177 24.9842 -1579.7362 -1186.3944 -1162.7207 -24.3053 0.0092 -5.4619 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.52536099999975 AuxInfo=1/0/N:17,18,19,20,21,22,11,12,13,8,9,10,14,15,16,5,6,7,1,2,3,4/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34ClClClPC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s7;s5;s6;s7;s1s8;s2s9;s3s10;s11;s12;s13;s14s17;s15s18;s16s19;s8;s9;s10;s11;s12;s13;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.089389 0.000000 7.099416 7.045836 0.000000 5.703302 5.704926 5.701561 0.000000 4.111089 5.518131 6.390339 1.892509 0.000000 6.392336 4.111138 5.509395 1.892776 2.929643 0.000000 5.513447 6.376554 4.110828 1.892732 2.931268 2.931372 0.000000 2.791036 5.744663 5.934932 2.922152 1.417041 3.803888 3.132505 0.000000 5.929947 2.791190 5.719659 2.923347 3.134719 1.417266 3.792974 3.717870 0.000000 5.749956 5.906479 2.790524 2.921182 3.803500 3.130828 1.416924 3.721915 3.701255 0.000000 4.623372 5.786460 7.773446 2.836063 1.419742 3.647932 4.258378 2.451010 3.707371 5.173954 0.000000 7.780781 4.623482 5.788909 2.834982 4.253837 1.419681 3.662150 5.177182 2.451562 3.714624 4.877193 0.000000 5.769920 7.761036 4.623584 2.837611 3.652602 4.258964 1.419753 3.698918 5.165760 2.450776 4.892116 4.899776 0.000000 1.826226 6.202003 7.019185 4.214660 2.433010 4.986320 4.524587 1.408519 4.644604 5.048355 2.797166 6.396029 4.952942 0.000000 7.016134 1.826258 6.173841 4.215316 4.525781 2.432742 4.978346 5.045720 1.408558 4.629305 4.957887 2.797237 6.388429 5.860430 0.000000 6.203945 6.982194 1.826335 4.214263 4.987065 4.522627 2.433160 4.646853 5.025235 1.408488 6.396084 4.969848 2.797268 5.862097 5.840574 0.000000 4.104566 6.235769 8.617861 4.171876 2.457720 4.877620 5.370374 2.833259 4.640112 6.194113 1.412468 6.164874 5.903486 2.422016 5.785561 7.320114 0.000000 8.625802 4.104728 6.234218 4.171201 5.366677 2.457699 4.889117 6.197413 2.834039 4.644775 5.889976 1.412490 6.184765 7.320427 2.422410 5.794441 7.067809 0.000000 6.218634 8.596289 4.105045 4.173091 4.882491 5.370047 2.457722 4.633096 6.180880 2.832873 6.179640 5.913892 1.412545 5.781548 7.307345 2.421884 7.082006 7.089109 0.000000 2.792233 6.446857 8.298991 4.739231 2.849061 5.458643 5.494717 2.468790 5.063781 6.157285 2.454551 6.844840 5.942886 1.407840 6.211286 7.105538 1.414685 7.727508 6.923245 0.000000 8.302183 2.792248 6.430301 4.738944 5.493053 2.848567 5.460154 6.157829 2.469051 5.057978 5.937440 2.454243 6.850807 7.104886 1.408029 6.205012 6.916770 1.414612 7.731308 7.465726 0.000000 6.438461 8.266705 2.792959 4.739889 5.461850 5.493607 2.849394 5.061465 6.138015 2.468746 6.852909 5.957520 2.454890 6.210217 7.087048 1.407855 7.735184 6.933982 1.414770 7.469790 7.464810 0.000000 2.909937 5.922960 4.951250 3.088584 2.191015 3.912443 2.620934 1.093977 3.903796 2.963166 3.450409 5.193466 3.148000 2.174516 5.174307 3.690736 3.927079 6.201438 3.844015 3.452138 6.209054 4.096975 0.000000 4.938303 2.910616 5.891145 3.090608 2.627643 2.191499 3.892770 2.954027 1.094109 3.880680 3.171096 3.451052 5.168966 3.686998 2.174908 5.143751 3.865438 3.927995 6.169704 4.106548 3.452677 6.175193 3.267289 0.000000 5.938196 4.918407 2.908672 3.086629 3.910142 2.618082 2.190791 3.913257 2.937753 1.093907 5.182731 3.165379 3.450120 5.180617 3.669615 2.174252 6.191311 3.857759 3.926621 6.206439 4.093300 3.451927 3.289442 3.251598 0.000000 5.719114 5.999342 8.316920 2.919526 2.182377 3.623720 4.637372 3.443833 3.880319 5.621352 1.095877 4.631359 5.286119 3.892949 5.018020 6.913531 2.175940 5.630767 6.655449 3.444472 5.808004 7.384591 4.359002 3.610357 5.588318 0.000000 8.326547 5.719200 6.013155 2.917087 4.630435 2.182050 3.647043 5.625580 3.444105 3.896198 5.264579 1.095835 4.667708 6.913197 3.892987 5.042603 6.634453 2.176150 5.671340 7.373119 3.444345 5.844174 5.603540 4.359266 3.609460 4.919289 0.000000 5.975838 8.313008 5.719349 2.922109 3.629793 4.639126 2.182493 3.867727 5.619090 3.443704 4.653159 5.290168 1.095886 5.010087 6.910952 3.893066 5.650434 6.658038 2.175984 5.815142 7.383835 3.444746 3.580262 5.583905 4.358852 4.951266 4.957903 0.000000 4.965685 6.742212 9.677629 5.012509 3.449291 5.629148 6.363254 3.928369 5.367107 7.220685 2.177807 6.828262 6.879597 3.416434 6.392573 8.381285 1.095111 7.661940 8.095682 2.173582 7.481206 8.795151 5.022182 4.652165 7.178118 2.505332 7.285886 6.540699 0.000000 9.688537 4.965626 6.748801 5.011636 6.358508 3.449404 5.646082 7.225411 3.929137 5.377448 6.861672 2.178059 6.856789 8.382064 3.416748 6.410296 8.076747 1.095098 7.694661 8.785126 2.173496 7.509905 7.192278 5.023085 4.647603 6.514159 2.506047 7.317855 8.634524 0.000000 6.718798 9.657894 4.966388 5.014102 5.635209 6.363195 3.449266 5.357804 7.209147 3.927989 6.847795 6.888639 2.177804 6.386979 8.369667 3.416303 7.681293 8.101660 1.095117 7.489908 8.791223 2.173570 4.625432 7.159283 5.021730 7.313702 6.559078 2.505244 8.660760 8.672403 0.000000 2.920978 7.083122 9.154608 5.832820 3.942690 6.501548 6.537815 3.455382 6.003564 7.151975 3.451289 7.888841 6.927747 2.178837 7.061874 8.032475 2.190574 8.714169 7.834456 1.093703 8.360979 8.363189 4.347066 5.000674 7.189627 4.354968 8.446557 6.781974 2.519217 9.780110 8.344279 0.000000 9.157947 2.920420 7.065241 5.832548 6.536108 3.942208 6.503185 7.152485 3.455440 5.997827 6.922101 3.451101 7.895118 8.031722 2.178737 7.055307 7.827510 2.190558 8.718253 8.358779 1.093720 8.359977 7.192268 4.347375 4.987831 6.774635 4.355082 8.457804 8.334811 2.519187 9.786729 9.200897 0.000000 7.073945 9.117920 2.922540 5.833582 6.504959 6.536645 3.943126 6.001309 7.131282 3.455590 7.897481 6.943401 3.451634 7.060814 8.012079 2.179169 8.722569 7.846249 2.190683 8.365458 8.357680 1.093802 4.991251 7.155986 4.347129 8.458832 6.813115 4.355186 9.791207 8.366586 2.519131 9.205831 9.199660 0.000000 0.1765451 0.1755913 0.1207455 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= 258 258 259 259 259 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 14878 NPrTT= 72884 LenC2= 12506 LenP2D= 37752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.68D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 256 256 256 256 256 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2412.78790414009 -2412.87593847466 -0.088034334572 -2413.16654689932 -0.290608424659 -2413.15052653139 0.016020367922 -2413.21119846983 -0.060671938436 -2413.21907654606 -0.007878076226 -2413.21927792867 -0.000201382614 -2413.21931381169 -0.000035883016 -2413.21940554804 -0.000091736360 -2413.21940587313 -0.000000325086 -2413.21940586735 0.000000005783 -2413.21940646795 -0.000000600603 -2413.21940649070 -0.000000022748 -2413.21940649271 -0.000000002006 -2413.21940649295 -0.000000000246 -2413.21940649302 -0.000000000069 -2413.21940649303 -0.000000000009 -2413.21940649 17 2.406399535889e+03 -1.011101102720e+04 3.084905593471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741511593. IVT= 252114 IEndB= 252114 NGot= 2818572288 MDV= 2087687524 LenX= 2087687524 LenY= 2087610907 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.92984248e-02 1.93213495e-01 8.45562803e-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 17 17 17 15 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 0.002309083 0.024877489 -0.038095032 0.026074801 -0.020703347 -0.031471133 -0.022043426 -0.011437109 -0.038484724 -0.005566151 -0.001609646 0.046057411 -0.006850916 0.002003748 -0.008084881 0.012710996 0.007102712 -0.002462616 0.007949601 -0.007672993 -0.002241240 -0.001030090 0.007649115 -0.012087053 0.010230591 -0.007400220 -0.010383694 -0.006996492 -0.002088198 -0.017150995 0.004903644 -0.008181749 0.012286546 -0.013630217 -0.001680023 0.010425801 0.002535891 0.011109071 0.011598660 0.000669447 -0.016898201 0.027749431 -0.020677969 0.011435965 0.023034351 0.013401525 0.010375929 0.028223268 0.005186347 -0.003376465 0.003099033 -0.006577365 -0.000679368 0.002883697 -0.000079413 0.006965518 0.003328535 0.015955160 0.002081696 -0.005402894 -0.006335546 -0.014855584 -0.006960462 -0.010547202 0.012324926 -0.005181974 -0.007750549 0.001021333 -0.000284225 0.005328572 0.006014523 0.000166715 0.002858937 -0.007576344 0.001187846 -0.003169984 -0.002414195 0.005148976 -0.001276982 0.004562835 0.004280564 0.003743765 -0.001469567 0.005097229 0.005252889 -0.001809598 0.001923360 -0.005093224 -0.002850220 0.001079871 -0.001416316 0.005497432 0.001836294 0.004132329 0.002364010 -0.003797751 0.000051835 -0.004976919 -0.003507963 -0.004253569 0.002293446 -0.003810949 0.046057411 0.012256966 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2413.24798601349 -2413.24800848050 -0.000022467013 -2413.24800835252 0.000000127981 -2413.24800860172 -0.000000249206 -2413.24800863535 -0.000000033629 -2413.24800863874 -0.000000003391 -2413.24800863882 -0.000000000073 -2413.24800863891 -0.000000000090 -2413.24800863884 0.000000000065 -2413.24800864 9 2.404697455189e+03 -9.989920499180e+03 3.025366219893e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741511593. IVT= 252114 IEndB= 252114 NGot= 2818572288 MDV= 2087687524 LenX= 2087687524 LenY= 2087610907 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.707189 -100.707090 -100.707084 -76.365658 -9.977763 -9.977614 -9.977588 -9.939555 -9.939486 -9.939438 -9.931721 -9.931600 -9.931517 -9.930987 -9.930740 -9.930715 -9.930509 -9.930427 -9.930366 -9.927441 -9.927379 -9.927296 -9.186186 -9.186089 -9.186078 -7.011950 -7.011850 -7.011845 -6.998253 -6.998156 -6.998144 -6.997856 -6.997759 -6.997745 -6.343455 -4.560657 -4.560652 -4.553759 -0.820288 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0.81393 0.74126 0.58263 0.85378 0.87210 0.84886 0.12205 0.09445 0.09878 1.17444 0.81393 0.74122 0.58278 0.83260 0.88989 0.85244 0.16827 0.05483 0.08986 1.17438 0.81396 0.75300 0.53238 0.92683 0.82905 0.86135 0.00914 0.17765 0.09119 1.17438 0.81396 0.75307 0.53192 0.88554 0.87506 0.85629 0.23345 -0.04319 0.08588 1.17438 0.81396 0.75309 0.53192 0.82226 0.93524 0.85974 0.04663 0.15990 0.06902 1.17440 0.81407 0.75521 0.53075 0.90175 0.82229 0.88250 -0.05395 0.22194 0.22424 1.17440 0.81407 0.75530 0.53073 0.85364 0.87428 0.87847 0.13850 0.03002 0.22402 1.17440 0.81407 0.75518 0.53078 0.82985 0.89203 0.88468 0.17069 -0.00085 0.22304 1.17452 0.81391 0.74970 0.66604 0.95411 0.79794 0.77513 -0.02163 0.14620 0.05903 1.17452 0.81391 0.74970 0.66624 0.85332 0.89724 0.77652 0.07878 0.03907 0.06599 1.17452 0.81391 0.74965 0.66642 0.81961 0.93326 0.77427 0.13095 -0.00421 0.05693 1.17443 0.81414 0.75762 0.52034 0.93292 0.81138 0.85640 0.08809 0.16403 0.08237 1.17443 0.81414 0.75762 0.52050 0.86536 0.88332 0.85212 0.18136 0.06870 0.08407 1.17443 0.81414 0.75761 0.52037 0.81797 0.92601 0.85667 0.11303 0.14949 0.07216 1.17439 0.81409 0.75437 0.54058 0.93258 0.81743 0.86284 0.10600 0.14419 0.09020 1.17439 0.81409 0.75440 0.54074 0.84393 0.90812 0.86065 0.07553 0.16579 0.09853 1.17439 0.81409 0.75435 0.54082 0.84616 0.89984 0.86676 0.18954 0.05445 0.09657 0.50918 0.20512 0.50912 0.20521 0.50921 0.20540 0.51444 0.23555 0.51443 0.23531 0.51442 0.23538 0.51421 0.24809 0.51420 0.24804 0.51420 0.24806 0.51093 0.22918 0.51092 0.22920 0.51088 0.22927 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 Cl Cl Cl P 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 -0.057479 -0.057302 -0.057468 0.656561 -0.199398 -0.202282 -0.200254 -0.168943 -0.166355 -0.166134 -0.273178 -0.273429 -0.273856 -0.114950 -0.115293 -0.115313 -0.201711 -0.201605 -0.201882 -0.236661 -0.236174 -0.236964 0.285707 0.285671 0.285396 0.250015 0.250260 0.250196 0.237706 0.237768 0.237739 0.259885 0.259878 0.259849 0.00000 -3.15880427e-02 8.18251980e-03 1.35556031e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0803 0.0208 3.4455 3.4465 -147.1649 -146.8021 -161.7339 -0.1030 0.2944 -0.3076 4.7354 5.0982 -9.8336 -0.1030 0.2944 -0.3076 82.0870 15.5319 122.0863 -78.3386 -23.0841 69.7815 3.2525 -3.1757 65.4379 0.9464 -5084.5755 -5058.5361 -2118.7677 -6.2456 -35.4431 -13.9708 45.5590 -52.3719 23.0915 -1689.7960 -1266.1420 -1266.4279 -21.9189 -20.3909 -3.7082 0 -2413.2480086 3.251E-9 1.057E-5 3.5206303,3.7904216,-7.3110519,-0.0765926,0.2189117,-0.2287103 C01 [X(C18H12Cl3P1)] -0.031588 0.0081825 1.3555603 @ -0.000002365 0.000001988 -0.000009250 -0.000001678 -0.000000590 0.000002654 -0.000001227 -0.000000679 0.000005611 0.000004609 0.000010655 0.000000852 0.000028167 0.000011086 -0.000021256 -0.000040539 -0.000031699 0.000027879 0.000003557 0.000011069 -0.000004724 -0.000032714 -0.000002859 0.000016306 0.000022676 0.000008072 -0.000012572 -0.000006784 -0.000016957 0.000002789 -0.000003596 -0.000001940 0.000001501 0.000019291 0.000014526 -0.000016070 0.000006032 0.000005608 -0.000005712 0.000018612 -0.000013790 0.000014151 -0.000001210 0.000006285 0.000013024 0.000002277 0.000008376 0.000008339 -0.000005803 -0.000005424 0.000004284 0.000000513 -0.000000119 -0.000000365 0.000006544 -0.000002732 0.000007705 -0.000007298 0.000011007 -0.000020916 -0.000001091 -0.000004509 0.000003816 -0.000002040 -0.000012322 -0.000009901 -0.000000595 -0.000001783 -0.000003953 -0.000012737 -0.000006695 -0.000004488 0.000007087 0.000005161 -0.000000012 0.000002724 0.000002547 -0.000004733 -0.000001384 0.000000200 0.000003141 0.000001360 0.000002016 -0.000003077 0.000000234 0.000001820 -0.000004968 0.000001819 0.000004221 0.000006099 0.000000002 -0.000000522 -0.000003730 -0.000002056 -0.000002728 -0.000002220 -0.000003088 0.000000608 0.000009129 0.000000699 0.000000104 0.000000665 353.52536099999975 AuxInfo=1/0/N:17,18,19,20,21,22,11,12,13,8,9,10,14,15,16,5,6,7,1,2,3,4/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34ClClClPC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s7;s5;s6;s7;s1s8;s2s9;s3s10;s11;s12;s13;s14s17;s15s18;s16s19;s8;s9;s10;s11;s12;s13;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000121600 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C18H12Cl3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 353.52536099999975 0 1 AuxInfo=1/0/N:17,18,19,20,21,22,11,12,13,8,9,10,14,15,16,5,6,7,1,2,3,4/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34ClClClPC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s7;s5;s6;s7;s1s8;s2s9;s3s10;s11;s12;s13;s14s17;s15s18;s16s19;s8;s9;s10;s11;s12;s13;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16843.inp" -scrdir="/scratch/" chk=000121600-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 000121600 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 35 35 31 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 34.9688527 34.9688527 34.9688527 30.9737634 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 3 3 3 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000288 0.000054 0.103661 0.027455 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.703028e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2146.6088125620 276 624 276 93 93 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 34 34 34 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 0 353.52536099999975 AuxInfo=1/0/N:17,18,19,20,21,22,11,12,13,8,9,10,14,15,16,5,6,7,1,2,3,4/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34ClClClPC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s7;s5;s6;s7;s1s8;s2s9;s3s10;s11;s12;s13;s14s17;s15s18;s16s19;s8;s9;s10;s11;s12;s13;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.089389 0.000000 7.099416 7.045836 0.000000 5.703302 5.704926 5.701561 0.000000 4.111090 5.518131 6.390339 1.892509 0.000000 6.392335 4.111138 5.509395 1.892775 2.929642 0.000000 5.513448 6.376554 4.110829 1.892732 2.931267 2.931373 0.000000 2.791036 5.744663 5.934933 2.922152 1.417040 3.803887 3.132505 0.000000 5.929947 2.791189 5.719659 2.923347 3.134719 1.417266 3.792975 3.717870 0.000000 5.749956 5.906479 2.790525 2.921181 3.803499 3.130828 1.416924 3.721915 3.701255 0.000000 4.623372 5.786460 7.773446 2.836064 1.419743 3.647932 4.258378 2.451010 3.707371 5.173954 0.000000 7.780781 4.623481 5.788909 2.834981 4.253837 1.419681 3.662150 5.177181 2.451561 3.714623 4.877194 0.000000 5.769920 7.761036 4.623584 2.837611 3.652602 4.258963 1.419752 3.698918 5.165760 2.450776 4.892116 4.899775 0.000000 1.826226 6.202003 7.019185 4.214661 2.433011 4.986320 4.524588 1.408520 4.644606 5.048355 2.797167 6.396029 4.952943 0.000000 7.016134 1.826258 6.173840 4.215314 4.525780 2.432742 4.978346 5.045720 1.408557 4.629305 4.957887 2.797236 6.388428 5.860430 0.000000 6.203945 6.982194 1.826335 4.214262 4.987065 4.522627 2.433160 4.646854 5.025235 1.408489 6.396084 4.969848 2.797268 5.862098 5.840574 0.000000 4.104566 6.235769 8.617861 4.171876 2.457720 4.877620 5.370374 2.833258 4.640112 6.194112 1.412467 6.164873 5.903486 2.422017 5.785561 7.320114 0.000000 8.625802 4.104728 6.234218 4.171201 5.366677 2.457700 4.889118 6.197413 2.834039 4.644775 5.889977 1.412491 6.184765 7.320428 2.422410 5.794441 7.067809 0.000000 6.218635 8.596290 4.105046 4.173091 4.882491 5.370047 2.457722 4.633097 6.180881 2.832873 6.179641 5.913893 1.412546 5.781549 7.307345 2.421884 7.082006 7.089110 0.000000 2.792233 6.446857 8.298992 4.739232 2.849062 5.458643 5.494717 2.468790 5.063782 6.157284 2.454551 6.844840 5.942886 1.407840 6.211286 7.105538 1.414685 7.727508 6.923245 0.000000 8.302183 2.792248 6.430301 4.738943 5.493052 2.848567 5.460155 6.157829 2.469050 5.057978 5.937440 2.454242 6.850807 7.104886 1.408029 6.205012 6.916769 1.414612 7.731308 7.465726 0.000000 6.438461 8.266705 2.792960 4.739889 5.461849 5.493607 2.849394 5.061465 6.138015 2.468746 6.852909 5.957519 2.454890 6.210217 7.087048 1.407855 7.735183 6.933982 1.414771 7.469789 7.464810 0.000000 2.909938 5.922960 4.951251 3.088583 2.191014 3.912442 2.620934 1.093977 3.903796 2.963166 3.450409 5.193465 3.148000 2.174516 5.174306 3.690736 3.927079 6.201438 3.844015 3.452138 6.209054 4.096975 0.000000 4.938303 2.910615 5.891146 3.090608 2.627643 2.191499 3.892771 2.954028 1.094110 3.880680 3.171097 3.451052 5.168966 3.686999 2.174907 5.143751 3.865438 3.927996 6.169705 4.106548 3.452677 6.175193 3.267289 0.000000 5.938196 4.918407 2.908673 3.086629 3.910141 2.618082 2.190791 3.913257 2.937753 1.093907 5.182731 3.165379 3.450119 5.180617 3.669615 2.174253 6.191310 3.857760 3.926622 6.206438 4.093299 3.451927 3.289441 3.251598 0.000000 5.719114 5.999342 8.316920 2.919526 2.182377 3.623720 4.637371 3.443833 3.880319 5.621351 1.095877 4.631359 5.286118 3.892950 5.018020 6.913531 2.175939 5.630768 6.655449 3.444472 5.808004 7.384591 4.359001 3.610357 5.588318 0.000000 8.326547 5.719199 6.013154 2.917086 4.630434 2.182050 3.647043 5.625580 3.444104 3.896197 5.264579 1.095835 4.667707 6.913197 3.892987 5.042603 6.634452 2.176150 5.671340 7.373119 3.444345 5.844174 5.603540 4.359266 3.609460 4.919288 0.000000 5.975839 8.313008 5.719350 2.922110 3.629793 4.639126 2.182492 3.867728 5.619091 3.443703 4.653159 5.290169 1.095886 5.010088 6.910952 3.893066 5.650435 6.658039 2.175984 5.815143 7.383835 3.444745 3.580262 5.583905 4.358852 4.951266 4.957903 0.000000 4.965686 6.742211 9.677629 5.012509 3.449291 5.629147 6.363254 3.928369 5.367107 7.220684 2.177806 6.828262 6.879598 3.416434 6.392572 8.381285 1.095111 7.661940 8.095682 2.173583 7.481205 8.795151 5.022181 4.652164 7.178117 2.505333 7.285885 6.540700 0.000000 9.688537 4.965625 6.748800 5.011635 6.358507 3.449404 5.646082 7.225410 3.929136 5.377448 6.861672 2.178059 6.856789 8.382064 3.416748 6.410296 8.076746 1.095097 7.694661 8.785126 2.173496 7.509905 7.192277 5.023084 4.647603 6.514159 2.506046 7.317855 8.634524 0.000000 6.718798 9.657894 4.966389 5.014101 5.635208 6.363194 3.449265 5.357804 7.209147 3.927989 6.847795 6.888638 2.177803 6.386979 8.369666 3.416302 7.681292 8.101660 1.095116 7.489907 8.791222 2.173570 4.625432 7.159283 5.021730 7.313701 6.559078 2.505243 8.660759 8.672402 0.000000 2.920978 7.083123 9.154609 5.832821 3.942691 6.501548 6.537816 3.455382 6.003565 7.151976 3.451289 7.888841 6.927747 2.178837 7.061874 8.032476 2.190575 8.714170 7.834457 1.093703 8.360979 8.363189 4.347066 5.000674 7.189627 4.354968 8.446557 6.781975 2.519217 9.780110 8.344279 0.000000 9.157947 2.920420 7.065241 5.832547 6.536108 3.942208 6.503185 7.152485 3.455439 5.997827 6.922102 3.451101 7.895118 8.031723 2.178737 7.055307 7.827510 2.190558 8.718254 8.358779 1.093720 8.359977 7.192268 4.347375 4.987831 6.774635 4.355081 8.457805 8.334810 2.519187 9.786728 9.200897 0.000000 7.073945 9.117920 2.922541 5.833582 6.504958 6.536645 3.943126 6.001309 7.131283 3.455590 7.897481 6.943400 3.451634 7.060814 8.012079 2.179169 8.722569 7.846249 2.190682 8.365458 8.357680 1.093803 4.991251 7.155987 4.347129 8.458832 6.813115 4.355185 9.791207 8.366586 2.519132 9.205832 9.199660 0.000000 C18H12Cl3P 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 0 353.52536099999975 AuxInfo=1/0/N:17,18,19,20,21,22,11,12,13,8,9,10,14,15,16,5,6,7,1,2,3,4/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34ClClClPC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s7;s5;s6;s7;s1s8;s2s9;s3s10;s11;s12;s13;s14s17;s15s18;s16s19;s8;s9;s10;s11;s12;s13;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1765451 0.1755913 0.1207454 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= 14878 NPrTT= 72884 LenC2= 12506 LenP2D= 37752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.68D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 254 254 254 254 254 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2412.87530497062 -2412.94079809042 -0.065493119795 -2413.20564083256 -0.264842742137 -2413.18664413025 0.018996702309 -2413.23525472700 -0.048610596757 -2413.24782991058 -0.012575183573 -2413.24801973303 -0.000189822451 -2413.24804865604 -0.000028923011 -2413.24801134105 0.000037314990 -2413.24801136564 -0.000000024595 -2413.24801154992 -0.000000184271 -2413.24801224124 -0.000000691327 -2413.24801225951 -0.000000018272 -2413.24801226155 -0.000000002035 -2413.24801226157 -0.000000000023 -2413.24801226162 -0.000000000054 -2413.24801226 16 2.404697547507e+03 -9.989920732940e+03 3.025366360609e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510385. IVT= 250906 IEndB= 250906 NGot= 939524096 MDV= 208640540 LenX= 208640540 LenY= 208563923 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741269850. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 4.75D+02 7.83D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 9.62D+01 1.41D+00. 102 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 1.33D+00 1.50D-01. 102 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 2.02D-03 3.27D-03. 90 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 3.37D-07 4.60D-05. 17 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 4.24D-11 4.10D-07. 3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 6.64D-15 5.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 518 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.678 -0.475 259.067 -0.216 0.342 216.451 457.314 -1.476 456.283 -0.544 0.923 460.926 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3679.200S 2017-08-28T00:52:34.000+02:00 -100.70719 -100.70709 -100.70708 -76.36565 -9.97776 -9.97761 -9.97759 -9.93954 -9.93948 -9.93943 -9.93173 -9.93160 -9.93152 -9.93099 -9.93075 -9.93072 -9.93051 -9.93043 -9.93037 -9.92744 -9.92738 -9.92730 -9.18618 -9.18609 -9.18607 -7.01195 -7.01185 -7.01184 -6.99825 -6.99815 -6.99814 -6.99785 -6.99775 -6.99774 -6.34345 -4.56065 -4.56064 -4.55375 -0.82029 -0.81739 -0.81731 -0.77352 -0.76745 -0.76737 -0.71941 -0.69794 -0.69788 -0.68080 -0.67841 -0.67833 -0.61466 -0.57103 -0.57095 -0.56144 -0.54820 -0.54814 -0.51558 -0.48110 -0.48106 -0.46637 -0.43449 -0.43447 -0.43394 -0.41815 -0.41810 -0.41117 -0.39519 -0.39508 -0.39501 -0.38766 -0.38750 -0.36080 -0.35949 -0.35939 -0.35148 -0.33172 -0.33163 -0.33083 -0.31308 -0.31296 -0.29938 -0.29584 -0.29573 -0.27515 -0.27268 -0.27263 -0.26178 -0.25131 -0.25105 -0.23661 -0.23027 -0.23016 -0.21103 -0.07228 -0.07208 -0.06726 -0.05856 -0.05391 -0.05372 -0.02360 -0.02342 -0.01999 0.02616 0.02653 0.06325 0.07748 0.07824 0.07848 0.10915 0.10923 0.10982 0.12135 0.12325 0.12335 0.12946 0.13669 0.13675 0.14554 0.14954 0.14968 0.17750 0.18802 0.18825 0.19784 0.21609 0.21636 0.23148 0.23446 0.23464 0.25772 0.25843 0.26029 0.26929 0.27398 0.27424 0.28381 0.28936 0.29142 0.29166 0.30605 0.30652 0.31646 0.33298 0.33338 0.33422 0.34619 0.34650 0.35097 0.35101 0.35321 0.35620 0.36830 0.36910 0.37722 0.38536 0.38553 0.38890 0.39775 0.40014 0.40032 0.40526 0.40639 0.40650 0.42670 0.43390 0.43393 0.44841 0.45498 0.45507 0.47058 0.48312 0.48451 0.50399 0.51132 0.51152 0.52474 0.52492 0.53828 0.56234 0.56297 0.58467 0.58893 0.59496 0.59519 0.60327 0.60374 0.60409 0.62219 0.63794 0.63837 0.65687 0.67614 0.67681 0.68587 0.68624 0.68832 0.71790 0.72253 0.72327 0.75436 0.75487 0.76081 0.78237 0.79127 0.79192 0.83269 0.83311 0.88233 0.90719 0.91084 0.91095 0.92156 0.92172 0.93736 0.96482 0.97346 0.97394 1.00866 1.01021 1.04510 1.04784 1.04798 1.10104 1.12827 1.13890 1.13912 1.14812 1.14893 1.19386 1.24245 1.24476 1.24562 1.32549 1.32575 1.32725 1.45025 1.46495 1.46534 4.72478 4.84472 4.84602 5.87121 5.87129 5.87156 5.90294 5.90422 5.90434 5.90569 5.90724 5.90733 6.63162 8.80955 8.80982 8.81044 22.27701 22.29380 22.29397 22.51030 22.51059 22.51284 22.55243 22.55276 22.57417 22.63408 22.63461 22.63484 22.66495 22.67048 22.67081 22.76233 22.76243 22.76474 167.06718 217.71144 217.71154 217.71175 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 Cl Cl Cl P 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 -0.057494 -0.057301 -0.057453 0.656578 -0.199371 -0.202131 -0.200174 -0.168825 -0.166515 -0.166298 -0.273223 -0.273410 -0.273860 -0.114983 -0.115314 -0.115303 -0.201700 -0.201587 -0.201945 -0.236659 -0.236253 -0.236908 0.285666 0.285684 0.285435 0.250008 0.250289 0.250184 0.237696 0.237757 0.237768 0.259915 0.259906 0.259822 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 Cl Cl Cl P C C C C C C C C C C C C C C C C C C -0.057494 -0.057301 -0.057453 0.656578 -0.199371 -0.202131 -0.200174 0.116841 0.119169 0.119138 -0.023215 -0.023122 -0.023675 -0.114983 -0.115314 -0.115303 0.035995 0.036170 0.035822 0.023257 0.023653 0.022913 0.00000 -1.11218308e-03 -1.25475675e-02 -1.35567517e+00 2.59677682e+02 -4.74787027e-01 2.59067207e+02 -2.16445726e-01 3.41602585e-01 2.16450894e+02 -6.4136 -1.4471 0.0009 0.0019 0.0027 8.2528 12.7014 13.7902 19.9611 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7639 13.6882 19.8337 39.5693 40.8696 48.3121 134.5557 135.9351 143.9429 176.9284 177.4899 182.4523 215.8643 216.1945 233.5608 276.8865 324.0653 324.6325 376.3621 383.4110 383.9462 417.4145 417.8265 418.4454 438.9362 439.1467 439.2220 539.3040 539.7335 545.5383 643.0253 649.0014 649.4679 686.1654 686.6537 688.9630 733.1900 735.8725 736.5660 786.6945 788.1260 788.5125 893.2501 894.1888 906.5992 910.7464 911.5371 912.8684 979.0397 979.2571 979.6588 980.0222 980.1432 980.3654 1061.2867 1061.3827 1065.1348 1078.6585 1080.8923 1082.3925 1102.0199 1102.5271 1107.7483 1179.0231 1179.3591 1180.0378 1277.3043 1280.0118 1281.2218 1363.0848 1365.9458 1366.6248 1395.3189 1397.2576 1398.4235 1445.3504 1445.5593 1446.0099 1563.8266 1564.3030 1564.7194 1584.2088 1584.6282 1587.5194 3132.3815 3132.9646 3133.0734 3152.9957 3153.1616 3153.3899 3158.2521 3159.7270 3161.8580 3175.0124 3176.2159 3176.2823 8.7683 9.2600 10.7976 6.6499 6.7488 7.6807 9.3012 9.4751 6.6413 5.7247 5.6534 5.0786 4.8679 4.8911 5.9123 6.8406 5.5330 5.4780 10.4859 12.4346 12.3617 5.0321 4.8303 4.8753 4.0179 4.3788 4.4482 5.7767 5.7590 6.0736 7.1333 7.2313 7.2231 2.5210 2.5396 2.5505 8.6223 8.4278 8.4383 1.3904 1.3888 1.3852 1.3892 1.3863 1.3615 1.3612 1.3598 1.3495 2.5101 2.7063 2.4093 2.1701 1.7906 2.0088 4.1308 4.0821 3.7950 1.7123 1.7219 1.6989 1.9017 1.8927 2.0148 1.0888 1.0899 1.0927 1.2619 1.2636 1.2559 7.3641 7.8870 8.3779 2.7947 2.7402 2.7538 2.1114 2.0947 2.1311 6.2800 6.3324 6.4515 6.7251 6.7623 6.7794 1.0879 1.0878 1.0878 1.0932 1.0932 1.0932 1.0922 1.0921 1.0921 1.0981 1.0977 1.0978 0.0007 0.0010 0.0025 0.0061 0.0066 0.0106 0.0992 0.1032 0.0811 0.1056 0.1049 0.0996 0.1336 0.1347 0.1900 0.3090 0.3424 0.3401 0.8751 1.0770 1.0737 0.5166 0.4968 0.5030 0.4561 0.4975 0.5056 0.9899 0.9884 1.0650 1.7378 1.7945 1.7951 0.6993 0.7055 0.7133 2.7309 2.6889 2.6973 0.5070 0.5082 0.5074 0.6531 0.6531 0.6593 0.6652 0.6657 0.6626 1.4176 1.5291 1.3623 1.2280 1.0135 1.1375 2.7413 2.7095 2.5367 1.1738 1.1853 1.1727 1.3607 1.3555 1.4567 0.8918 0.8932 0.8965 1.2130 1.2198 1.2147 8.0615 8.6702 9.2190 3.2058 3.1520 3.1729 2.5988 2.5790 2.6254 9.0487 9.1298 9.3064 9.9443 10.0046 10.0666 6.2891 6.2909 6.2911 6.4034 6.4041 6.4050 6.4187 6.4240 6.4329 6.5220 6.5248 6.5253 0.3849 0.3470 0.3938 0.5002 0.4986 0.5133 0.2077 0.2450 0.6062 0.7705 0.7508 0.0787 2.1451 2.1759 0.4228 0.7069 0.0829 0.1017 13.2863 9.2982 9.1403 1.1163 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