Gaussian 09 GINC-KIMIK2032 CBGUSER 000271792 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 403.1938999999997 0 1 AuxInfo=1/0/N:27,19,21,14,18,25,26,11,12,16,17,22,23,8,24,9,20,15,10,7,13,2,1,5,6,4,3/E:(6,7)(8,9)(10,11)(12,13)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.3,24.1,25.1/rA:45ClClSOO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s4s7;s7;s7;s9;s9;s1s10;s10;s3;s11;s12;s13;s14;s2s16s17;s18s19;s15;s15;;s22s24;s23s24;s24;s7;s8;s8;s11;s12;s14;s16;s17;s18;s19;s21;s22;s23;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2761.inp" -scrdir="/scratch/" chk=000271792.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 000271792 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 35 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 3 3 4 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 21 22 22 23 23 24 24 24 25 26 27 27 27 13 20 4 5 6 15 8 8 9 10 28 29 30 11 12 13 14 16 31 17 32 18 19 33 22 23 20 34 20 35 21 36 21 37 38 25 39 26 40 25 26 27 41 42 43 44 45 1.7289 1.7279 1.6978 1.4375 1.4499 1.7075 1.4344 1.5442 1.5155 1.5135 1.1292 1.107 1.109 1.4078 1.4011 1.4015 1.4066 1.395 1.0919 1.3984 1.0982 1.3989 1.3956 1.0909 1.4016 1.4018 1.3974 1.0894 1.3946 1.0903 1.3958 1.0905 1.3999 1.0898 1.0893 1.3935 1.0976 1.3932 1.0971 1.4065 1.407 1.4907 1.0894 1.0888 1.0993 1.0996 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 4 4 4 5 5 6 3 8 8 8 9 9 10 4 4 4 7 7 29 7 7 11 7 7 13 9 9 16 9 9 17 1 1 10 10 10 19 3 3 22 11 11 20 12 12 20 13 13 21 14 14 21 2 2 16 18 18 19 15 15 25 15 15 26 25 25 26 22 22 24 23 23 24 24 24 24 43 43 44 3 3 3 3 3 3 4 7 7 7 7 7 7 8 8 8 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 5 6 15 6 15 15 8 9 10 28 10 28 28 7 29 30 29 30 30 11 12 12 13 14 14 16 31 31 17 32 32 10 18 18 19 33 33 22 23 23 20 34 34 20 35 35 21 36 36 21 37 37 16 17 17 19 38 38 25 39 39 26 40 40 26 27 27 24 41 41 24 42 42 43 44 45 44 45 45 105.8178 104.4068 100.7549 120.0736 111.323 112.094 119.1156 115.4668 109.6529 104.5405 108.6931 107.292 111.1288 106.5876 111.7009 104.6865 112.9549 110.8186 109.7502 117.7425 122.7846 119.468 122.5729 119.8259 117.5964 120.641 119.8014 119.5565 120.5133 120.7067 118.7651 120.6685 117.1838 122.1454 120.9557 119.4661 119.5743 120.2502 119.9724 119.7768 118.6258 120.7239 120.65 118.8177 120.3236 120.8585 119.1655 120.2706 120.5637 120.278 119.8235 119.8982 118.9583 119.1084 121.933 119.8468 119.9746 120.178 120.2108 120.2017 119.5871 120.24 119.9699 119.7894 119.5153 120.2326 120.2472 120.1463 119.7659 120.0877 120.1102 119.8617 120.0281 112.6572 112.5817 110.66 106.8636 106.8902 106.831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 5 6 15 4 4 5 5 6 6 3 3 3 9 9 9 10 10 10 28 28 28 8 8 10 10 28 28 8 8 9 9 28 28 7 7 12 12 7 7 11 11 7 7 14 14 7 7 13 13 9 9 31 31 9 9 32 32 1 1 10 10 10 10 33 33 3 3 23 23 3 3 22 22 11 11 34 34 12 12 35 35 13 13 36 36 14 14 37 37 15 15 39 39 15 15 40 40 26 26 27 27 25 25 27 27 25 25 25 26 26 26 3 3 3 3 3 3 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 4 4 4 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 27 27 27 27 27 27 8 8 8 22 23 22 23 22 23 7 29 30 4 29 30 4 29 30 4 29 30 11 12 11 12 11 12 13 14 13 14 13 14 16 31 16 31 17 32 17 32 1 18 1 18 19 33 19 33 20 34 20 34 20 35 20 35 21 36 21 36 21 37 21 37 25 39 25 39 26 40 26 40 2 17 2 17 2 16 2 16 19 38 19 38 18 38 18 38 24 41 24 41 24 42 24 42 22 41 22 41 23 42 23 42 43 44 45 43 44 45 107.5973 -20.0298 -136.394 83.5433 -96.1691 -164.6187 15.669 -26.9703 153.3173 124.3199 0.5039 -118.2001 -79.4711 43.5646 167.1831 157.365 -79.5993 44.0193 38.1521 161.1878 -75.1937 158.6365 -22.1685 -77.6938 101.5012 42.5636 -138.2415 -126.0494 54.77 106.8767 -72.3038 -10.9736 169.8459 179.5404 -0.0812 0.3178 -179.3038 -179.5614 1.8624 -0.3797 -178.9559 -0.9947 179.5711 178.2031 -1.2311 -179.6387 1.0855 1.1405 -178.1352 -0.0372 -179.8319 179.5853 -0.2094 0.16 -179.9905 178.7635 -1.387 -178.9591 0.902 0.4938 -179.645 -0.3317 179.8686 178.9433 -0.8564 -179.7003 0.5447 0.0127 -179.7424 179.7041 -0.6114 -0.0096 179.6748 179.6246 -0.1894 -0.5805 179.6055 -179.6849 0.1288 0.4664 -179.7199 0.3632 -179.9103 -179.4976 0.2289 -0.4413 179.8328 179.3583 -0.3677 0.127 -179.9437 179.8835 -0.1871 -0.1329 179.882 -179.8179 0.197 -0.2677 179.8032 -179.4678 0.6031 0.2706 -179.7443 179.4706 -0.5443 -151.2514 -30.3168 89.1529 29.5544 150.489 -90.0413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 110364 LenC2= 18253 LenP2D= 54651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 6.41D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00231 0.00321 0.00649 0.00866 0.01392 0.01508 0.01556 0.01592 0.01892 0.02019 0.02031 0.02045 0.02073 0.02075 0.02080 0.02083 0.02100 0.02105 0.02109 0.02110 0.02120 0.02122 0.02126 0.02130 0.02131 0.02136 0.02139 0.02141 0.02142 0.02155 0.02170 0.02291 0.02786 0.04941 0.05337 0.05707 0.06439 0.07053 0.07169 0.07320 0.10707 0.11314 0.12408 0.13750 0.15767 0.15934 0.15960 0.15979 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16007 0.16012 0.16016 0.16059 0.16189 0.18150 0.18423 0.20039 0.20881 0.21845 0.21995 0.22013 0.22093 0.22554 0.22951 0.23113 0.23742 0.24405 0.24897 0.24929 0.24960 0.25034 0.25263 0.25495 0.25856 0.26556 0.27848 0.29174 0.30836 0.31467 0.32297 0.32693 0.32710 0.32889 0.33027 0.33441 0.33624 0.33734 0.33770 0.33884 0.34009 0.34178 0.34603 0.34750 0.34770 0.34801 0.34851 0.34876 0.34881 0.34936 0.34971 0.37736 0.41140 0.41543 0.41595 0.41838 0.41892 0.42375 0.42799 0.44875 0.45004 0.45323 0.45503 0.45716 0.45797 0.46109 0.46187 0.46501 0.46801 0.49299 0.50684 0.70128 0.98817 RFO step: Lambda=-4.80833257D-08. 1 2 3 0.00145859 0.00000360 0.00000000 0.00000348 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 3.47080 3.45277 3.55440 3.05669 3.07617 3.53415 2.79315 2.93039 2.89281 2.90578 2.09062 2.09463 2.08692 2.68112 2.67856 2.67622 2.68471 2.66741 2.07234 2.67396 2.07027 2.66092 2.66540 2.06995 2.65370 2.65155 2.66127 2.06699 2.65813 2.06769 2.66921 2.06673 2.67093 2.06921 2.06922 2.66620 2.06732 2.66819 2.06840 2.68639 2.68342 2.86652 2.07063 2.07058 2.08509 2.08573 2.09235 1.94226 1.85027 1.68341 2.08116 1.91182 1.95274 1.98540 2.00621 1.87060 1.85203 1.96639 1.88453 1.87691 1.87231 1.92667 1.90080 1.93915 1.91776 1.90664 2.06459 2.15315 2.06522 2.13630 2.11174 2.03427 2.12197 2.08568 2.07553 2.11169 2.11193 2.05927 2.09357 2.04256 2.14706 2.12375 2.06810 2.09119 2.07316 2.04760 2.16239 2.06809 2.11029 2.10481 2.07668 2.10295 2.10355 2.07641 2.09542 2.11135 2.09519 2.09120 2.09679 2.07958 2.08088 2.12272 2.08966 2.08754 2.10598 2.04834 2.11822 2.11660 2.04977 2.10412 2.12929 2.07310 2.10355 2.10640 2.11698 2.07846 2.08773 2.11576 2.08029 2.08713 1.94826 1.94706 1.93196 1.88867 1.87329 1.87121 1.53360 -0.75430 -2.76151 1.22467 -1.92558 -3.04572 0.08721 -0.69793 2.43501 2.51502 0.39984 -1.69336 -1.10123 1.00608 3.11812 2.98177 -1.19411 0.91793 0.98014 3.08745 -1.08369 2.74842 -0.41628 -1.38489 1.73360 0.68523 -2.47947 -1.52376 1.57160 2.53570 -0.65213 0.46113 -2.72669 3.11544 -0.02562 -0.00424 3.13789 -3.11593 0.05230 0.00255 -3.11241 -0.03459 3.10641 -3.13188 0.00912 -3.10366 0.05652 -0.00571 -3.12871 0.00219 3.14029 -3.13993 -0.00184 0.00110 3.13935 3.11684 -0.02809 3.13380 -0.00664 -0.00722 3.13552 0.00060 -3.13802 3.12336 -0.01526 3.12754 -0.02218 -0.00479 3.12867 -3.12529 0.01379 0.00716 -3.13694 3.13833 0.00164 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0.00004 0.00006 0.00000 -0.00005 0.00002 -0.00002 0.00004 0.00002 0.00002 0.00002 0.00002 0.00004 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00004 0.00001 -0.00002 0.00003 -0.00197 -0.00199 -0.00203 -0.00199 -0.00202 -0.00205 0.00006 0.00009 0.00107 0.00001 0.00008 -0.00023 -0.00022 -0.00005 0.00006 0.00000 -0.00001 0.00002 0.00003 0.00005 -0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00006 0.00001 -0.00001 0.00000 0.00000 0.00004 0.00001 0.00002 0.00000 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00003 -0.00001 0.00005 -0.00004 0.00001 0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 -0.00008 -0.00008 0.00001 -0.00005 0.00020 -0.00009 0.00008 0.00003 -0.00003 -0.00012 0.00002 0.00003 0.00001 0.00010 0.00010 0.00000 -0.00005 -0.00015 -0.00007 0.00004 0.00002 0.00010 -0.00009 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00000 -0.00004 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00012 -0.00008 -0.00004 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00008 0.00010 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00003 -0.00006 0.00001 -0.00001 0.00010 -0.00006 0.00000 0.00006 -0.00010 -0.00053 -0.00058 -0.00061 -0.00066 -0.00046 -0.00051 0.00006 0.00000 0.00006 -0.00024 -0.00012 -0.00034 -0.00017 -0.00004 -0.00026 -0.00020 -0.00007 -0.00029 0.00059 0.00049 0.00059 0.00050 0.00057 0.00047 -0.00031 -0.00042 -0.00035 -0.00046 -0.00032 -0.00043 -0.00003 -0.00006 0.00006 0.00003 0.00010 -0.00006 0.00000 -0.00016 -0.00004 -0.00004 0.00007 0.00006 0.00005 0.00006 -0.00004 -0.00004 -0.00008 -0.00002 -0.00005 0.00001 -0.00004 -0.00006 0.00012 0.00010 -0.00005 -0.00001 -0.00005 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00003 0.00003 -0.00002 0.00006 -0.00007 0.00001 0.00012 0.00004 0.00006 -0.00002 -0.00006 0.00002 -0.00004 0.00004 0.00001 0.00001 -0.00003 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00007 0.00002 -0.00001 -0.00007 -0.00002 0.00000 -0.00008 -0.00006 -0.00003 0.00003 0.00003 0.00009 -0.00518 -0.00522 -0.00533 -0.00524 -0.00528 -0.00539 3.47087 3.45286 3.55547 3.05669 3.07625 3.53392 2.79293 2.93034 2.89287 2.90578 2.09061 2.09465 2.08696 2.68116 2.67853 2.67620 2.68473 2.66739 2.07234 2.67402 2.07028 2.66092 2.66540 2.06996 2.65374 2.65155 2.66129 2.06699 2.65809 2.06768 2.66924 2.06672 2.67093 2.06922 2.06922 2.66615 2.06733 2.66823 2.06840 2.68644 2.68338 2.86653 2.07063 2.07057 2.08506 2.08577 2.09235 1.94223 1.85018 1.68333 2.08117 1.91176 1.95294 1.98531 2.00629 1.87063 1.85200 1.96627 1.88455 1.87694 1.87232 1.92677 1.90090 1.93915 1.91771 1.90649 2.06452 2.15319 2.06524 2.13640 2.11165 2.03426 2.12196 2.08567 2.07556 2.11168 2.11195 2.05926 2.09352 2.04257 2.14709 2.12374 2.06811 2.09119 2.07328 2.04751 2.16235 2.06807 2.11031 2.10480 2.07666 2.10294 2.10358 2.07638 2.09545 2.11135 2.09520 2.09120 2.09679 2.07954 2.08088 2.12275 2.08967 2.08754 2.10598 2.04836 2.11823 2.11656 2.04978 2.10411 2.12929 2.07309 2.10347 2.10649 2.11699 2.07846 2.08772 2.11577 2.08026 2.08715 1.94829 1.94700 1.93197 1.88865 1.87339 1.87115 1.53360 -0.75423 -2.76162 1.22413 -1.92616 -3.04633 0.08656 -0.69839 2.43450 2.51508 0.39984 -1.69330 -1.10147 1.00596 3.11778 2.98161 -1.19415 0.91767 0.97995 3.08738 -1.08399 2.74901 -0.41578 -1.38430 1.73410 0.68580 -2.47900 -1.52407 1.57119 2.53534 -0.65259 0.46081 -2.72712 3.11541 -0.02568 -0.00417 3.13793 -3.11583 0.05223 0.00255 -3.11257 -0.03463 3.10637 -3.13182 0.00919 -3.10361 0.05658 -0.00575 -3.12875 0.00211 3.14027 -3.13999 -0.00183 0.00106 3.13929 3.11696 -0.02800 3.13375 -0.00665 -0.00727 3.13552 0.00060 -3.13801 3.12336 -0.01525 3.12751 -0.02221 -0.00477 3.12870 -3.12531 0.01385 0.00709 -3.13693 3.13845 0.00168 0.00028 -3.13649 -3.14000 -0.00324 0.00495 -3.14147 0.00161 3.14155 -3.14119 -0.00125 0.00158 -3.13835 3.14019 0.00026 -0.00156 3.13409 -3.13504 0.00062 -0.00315 -3.14084 3.14091 0.00322 0.00514 -3.13048 -3.11890 0.02867 -0.00270 3.13498 3.12131 -0.02420 -2.69848 -0.58304 1.49900 0.46101 2.57645 -1.62470 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000009 0.009889 0.001459 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.596853e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 3 3 4 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 21 22 22 23 23 24 24 24 25 26 27 27 27 13 20 4 5 6 15 8 8 9 10 28 29 30 11 12 13 14 16 31 17 32 18 19 33 22 23 20 34 20 35 21 36 21 37 38 25 39 26 40 25 26 27 41 42 43 44 45 1.8367 1.8271 1.8809 1.6175 1.6278 1.8702 1.4781 1.5507 1.5308 1.5377 1.1063 1.1084 1.1044 1.4188 1.4174 1.4162 1.4207 1.4115 1.0966 1.415 1.0955 1.4081 1.4105 1.0954 1.4043 1.4031 1.4083 1.0938 1.4066 1.0942 1.4125 1.0937 1.4134 1.095 1.095 1.4109 1.094 1.4119 1.0946 1.4216 1.42 1.5169 1.0957 1.0957 1.1034 1.1037 1.1072 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 4 4 4 5 5 6 3 8 8 8 9 9 10 4 4 4 7 7 29 7 7 11 7 7 13 9 9 16 9 9 17 1 1 10 10 10 19 3 3 22 11 11 20 12 12 20 13 13 21 14 14 21 2 2 16 18 18 19 15 15 25 15 15 26 25 25 26 22 22 24 23 23 24 24 24 24 43 43 44 3 3 3 3 3 3 4 7 7 7 7 7 7 8 8 8 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 5 6 15 6 15 15 8 9 10 28 10 28 28 7 29 30 29 30 30 11 12 12 13 14 14 16 31 31 17 32 32 10 18 18 19 33 33 22 23 23 20 34 34 20 35 35 21 36 36 21 37 37 16 17 17 19 38 38 25 39 39 26 40 40 26 27 27 24 41 41 24 42 42 43 44 45 44 45 45 111.2831 106.0124 96.4524 119.2416 109.5391 111.8838 113.7549 114.9473 107.1776 106.1135 112.6657 107.9756 107.539 107.2755 110.39 108.9076 111.1048 109.8793 109.2425 118.2925 123.3663 118.3284 122.4012 120.994 116.5552 121.58 119.5009 118.9191 120.9909 121.0048 117.9873 119.9526 117.0299 123.0174 121.6818 118.4934 119.8162 118.7833 117.3186 123.8961 118.4926 120.9106 120.5964 118.9848 120.4902 120.5247 118.9693 120.059 120.9717 120.0455 119.8168 120.1375 119.1512 119.2255 121.6227 119.7289 119.6075 120.6635 117.3611 121.3651 121.2721 117.4433 120.557 121.9995 118.78 120.5246 120.6876 121.2942 119.0869 119.6181 121.2239 119.1919 119.5838 111.6271 111.5584 110.6932 108.2128 107.3319 107.2125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 5 6 15 4 4 5 5 6 6 3 3 3 9 9 9 10 10 10 28 28 28 8 8 10 10 28 28 8 8 9 9 28 28 7 7 12 12 7 7 11 11 7 7 14 14 7 7 13 13 9 9 31 31 9 9 32 32 1 1 10 10 10 10 33 33 3 3 23 23 3 3 22 22 11 11 34 34 12 12 35 35 13 13 36 36 14 14 37 37 15 15 39 39 15 15 40 40 26 26 27 27 25 25 27 27 25 25 25 26 26 3 3 3 3 3 3 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 4 4 4 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 27 27 27 27 27 8 8 8 22 23 22 23 22 23 7 29 30 4 29 30 4 29 30 4 29 30 11 12 11 12 11 12 13 14 13 14 13 14 16 31 16 31 17 32 17 32 1 18 1 18 19 33 19 33 20 34 20 34 20 35 20 35 21 36 21 36 21 37 21 37 25 39 25 39 26 40 26 40 2 17 2 17 2 16 2 16 19 38 19 38 18 38 18 38 24 41 24 41 24 42 24 42 22 41 22 41 23 42 23 42 43 44 45 43 44 87.8687 -43.2181 -158.2231 70.1682 -110.3276 -174.5072 4.997 -39.9885 139.5157 144.1001 22.9093 -97.0224 -63.0956 57.6439 178.6552 170.843 -68.4175 52.5938 56.1581 176.8976 -62.0911 157.473 -23.8508 -79.3482 99.3279 39.2607 -142.0632 -87.3049 90.0461 145.2849 -37.3642 26.4209 -156.2281 178.5013 -1.468 -0.2426 179.788 -178.5297 2.9965 0.146 -178.3278 -1.9821 177.9842 -179.4436 0.5228 -177.8266 3.2381 -0.3269 -179.2622 0.1256 179.9253 -179.9049 -0.1052 0.0631 179.8717 178.5817 -1.6097 179.5534 -0.3804 -0.4138 179.6523 0.0341 -179.7955 178.9555 -0.8741 179.1946 -1.2709 -0.2747 179.2598 -179.0661 0.7899 0.4103 -179.7336 179.8131 0.0938 0.0127 -179.7066 -179.9058 -0.1867 0.2857 -179.9952 0.0916 179.9973 -179.9752 -0.0695 0.0902 -179.8145 179.9192 0.0145 -0.0907 179.5698 -179.6256 0.0349 -0.1845 -179.9578 179.9617 0.1884 0.2956 -179.3631 -178.695 1.6463 -0.153 179.6195 178.8359 -1.3916 -154.3145 -33.1064 86.1918 26.7143 147.9224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403.1938999999997 AuxInfo=1/0/N:27,19,21,14,18,25,26,11,12,16,17,22,23,8,24,9,20,15,10,7,13,2,1,5,6,4,3/E:(6,7)(8,9)(10,11)(12,13)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.3,24.1,25.1/rA:45ClClSOO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s4s7;s7;s7;s9;s9;s1s10;s10;s3;s11;s12;s13;s14;s2s16s17;s18s19;s15;s15;;s22s24;s23s24;s24;s7;s8;s8;s11;s12;s14;s16;s17;s18;s19;s21;s22;s23;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.698337 0.000000 6.443096 7.082796 0.000000 4.810946 7.069346 1.697845 0.000000 7.257007 8.506511 1.437511 2.505927 0.000000 6.790186 6.350127 1.449923 2.491976 2.501526 0.000000 3.105535 6.024235 3.763391 2.388874 4.806219 3.774530 0.000000 4.277916 6.871680 2.703747 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3.839172 4.371547 2.430669 4.605185 2.803745 1.398413 5.689193 4.705780 4.794938 2.441209 0.000000 2.675021 8.268304 7.446487 5.918186 8.219174 7.375647 3.849216 4.795048 4.655663 2.450998 4.807235 5.690401 1.398872 2.798226 8.205674 5.929623 6.671952 0.000000 4.502185 7.781603 6.893353 5.716011 7.663038 6.411358 3.818146 4.312691 4.394520 2.438427 5.035369 4.868900 2.774206 1.395641 7.967784 5.979330 5.840904 2.419233 0.000000 6.141208 1.727880 5.687173 5.461286 7.121441 5.031349 4.296511 5.185892 2.782074 4.978403 2.401438 2.404306 5.794518 5.290665 5.435533 1.397445 1.394626 6.754950 6.316500 0.000000 3.978666 8.440844 7.740649 6.366392 8.489367 7.446386 4.338340 5.059919 5.030719 2.824988 5.388292 5.785943 2.409994 2.424373 8.691817 6.392398 6.735080 1.395773 1.399877 6.984822 0.000000 6.745061 5.376980 2.700252 3.353991 3.873949 3.021080 4.430702 4.288208 3.869183 5.913153 4.338100 3.624760 6.870230 6.597667 1.401557 4.563653 3.885115 8.217887 7.982629 4.337134 8.705308 0.000000 7.406050 7.786415 2.696774 3.480863 2.953781 3.862201 5.450969 4.866838 5.518105 6.930940 6.113598 5.538023 7.754015 7.729849 1.401847 6.664745 6.136901 9.121374 9.094453 6.657845 9.719981 2.425085 0.000000 8.021878 6.843368 4.512646 5.104676 5.209701 5.236759 6.365793 6.301310 5.931600 7.859199 6.036480 5.938022 8.575718 8.751004 2.805122 6.142927 6.043560 9.968349 10.114387 6.134920 10.666075 2.426680 2.426476 0.000000 7.409605 5.499306 3.994713 4.558301 5.013251 4.395811 5.489505 5.546317 4.819450 6.956703 4.933133 4.687547 7.770500 7.749421 2.423178 4.918930 4.668368 9.134913 9.110153 4.775606 9.734578 1.393520 2.798970 1.406496 0.000000 8.017358 7.876083 3.992365 4.652671 4.339979 5.012558 6.343478 6.005889 6.224291 7.842050 6.552572 6.288409 8.563570 8.735609 2.423550 6.916868 6.664317 9.957290 10.100666 6.955715 10.653595 2.799595 1.393250 1.407039 2.430621 0.000000 8.998565 7.396434 6.003352 6.534304 6.660582 6.687863 7.632019 7.707308 7.105938 9.091017 6.988588 7.152548 9.705085 10.037867 4.295816 6.916033 7.080379 11.088681 11.377225 6.955133 11.858555 3.791714 3.791706 1.490734 2.512361 2.513010 0.000000 2.551032 6.427961 3.933787 2.392977 4.893203 4.311776 1.129219 2.129600 2.142214 2.190448 2.649213 3.354922 2.686643 3.463278 4.270663 4.003282 4.505312 4.080711 4.623386 4.737964 4.871840 4.361836 5.101478 5.945186 5.246410 5.877143 7.137003 0.000000 5.165687 6.658649 2.708342 2.111222 3.538418 2.254256 2.223345 1.106991 2.791750 2.953143 4.185264 2.669157 4.277628 2.966318 4.054627 5.148871 4.007872 5.281311 4.270829 5.052971 5.273082 4.413529 5.218044 6.636321 5.760586 6.399219 8.071164 3.073775 0.000000 4.233138 7.917712 3.363812 2.023382 3.777268 3.629009 2.198108 1.109010 3.524251 2.640226 4.683846 4.032112 3.557210 3.083845 4.621349 5.929929 5.428382 4.554161 4.182828 6.215102 4.808175 5.247061 5.454878 7.101972 6.479322 6.649060 8.506797 2.574250 1.812466 0.000000 2.918608 4.851606 5.652453 4.502942 6.888004 5.672074 2.684956 4.162280 2.168436 3.117135 1.091892 3.415431 3.227459 4.196891 5.524768 2.154319 3.895612 4.354925 5.110953 3.393101 5.181613 4.957800 6.449490 6.384021 5.445669 6.834587 7.260048 2.470603 4.724826 4.821543 0.000000 5.822755 4.851039 3.264624 3.215714 4.503688 2.222316 2.802154 2.644894 2.177242 3.632539 3.428401 1.098182 4.979416 3.556720 4.042108 3.906086 2.153971 5.988071 4.850931 3.395184 5.930657 3.778859 5.424466 6.193461 5.020255 6.354704 7.514984 3.708913 1.970984 3.641340 4.332494 0.000000 4.885270 6.554937 5.046772 4.200172 5.913738 4.355395 2.720461 2.815585 3.061650 2.162938 4.152899 3.094922 3.394701 1.090914 6.191173 5.030569 4.195665 3.888951 2.154250 5.026199 3.409433 6.205976 7.420778 8.490788 7.434663 8.477298 9.823378 3.808699 2.384296 3.084315 4.616560 2.803485 0.000000 5.332239 2.848014 6.824803 6.183674 8.221807 6.536617 4.667327 5.958994 3.425947 5.157288 2.164690 3.897508 5.461611 5.835500 6.359855 1.089428 3.425851 6.366942 6.684878 2.166087 6.928647 5.300439 7.354038 6.558164 5.417342 7.442853 7.131528 4.710612 6.189518 6.841896 2.490268 4.995446 5.971760 0.000000 7.320847 2.852720 5.033503 5.317340 6.363904 3.940555 4.722614 5.008203 3.419324 5.465081 3.894056 2.164248 6.629351 5.371044 5.136367 3.428549 1.090321 7.555903 6.463542 2.166487 7.480732 4.233649 6.486566 6.390876 5.007980 7.020473 7.410516 5.452827 4.447368 6.056795 4.985917 2.477565 4.690929 4.324858 0.000000 2.802611 8.985708 8.321283 6.730157 9.061103 8.350018 4.720542 5.712227 5.520856 3.433566 5.484438 6.642926 2.164226 3.888649 8.989419 6.574073 7.575254 1.090474 3.412107 7.525599 2.164539 8.999178 9.819696 10.596687 9.829837 10.587814 11.645382 4.757207 6.287886 5.415466 4.861450 7.006015 4.979359 6.868565 8.500162 0.000000 5.591856 8.179606 7.433289 6.420458 8.156149 6.793754 4.682726 4.988358 5.132351 3.422242 5.843981 5.361656 3.863992 2.156005 8.609731 6.659438 6.239699 3.406374 1.089810 6.819140 2.160611 8.623295 9.785557 10.850735 9.798593 10.837674 12.141446 5.579689 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10.202719 7.630074 7.924361 2.173103 2.185238 8.201771 1.094984 10.337613 11.271730 12.576788 11.582685 12.415112 13.938772 5.937042 6.072482 5.844111 6.424279 7.059659 4.347058 8.141465 8.622125 2.516328 2.521603 0.000000 7.255821 5.011720 2.959508 3.210305 4.490155 2.972095 4.440971 4.154780 3.683699 5.840269 4.387730 2.954105 7.018448 6.250975 2.183574 4.511664 3.113292 8.292512 7.642890 3.928960 8.563392 1.093981 3.464299 3.464782 2.188578 3.932260 4.739232 4.763448 4.153858 5.140214 5.222558 2.886995 5.645725 5.395867 3.206543 9.184187 8.131808 9.627643 0.000000 7.843999 9.323774 2.908250 3.948348 2.562579 4.297944 6.377230 5.274115 6.661684 7.697486 7.590138 6.453916 8.339753 8.539429 2.174495 8.256116 7.213412 9.621002 9.793991 8.067959 10.287067 3.459338 1.094551 3.468846 3.930874 2.197621 4.748521 6.327097 5.542932 5.514863 8.008147 5.960929 8.350849 9.092785 7.362249 10.205338 10.506527 11.312751 4.353738 0.000000 9.068319 5.533232 4.994637 5.264677 6.239893 5.300824 6.541451 6.429926 5.678283 8.012235 5.895214 5.142660 9.100871 8.520723 3.400508 5.644178 4.838902 10.432855 9.923354 5.110364 10.802012 2.166640 3.932315 2.182007 1.095729 3.439871 2.756579 6.577663 6.600989 7.336235 6.590468 5.318721 7.926812 6.179954 4.827509 11.264081 10.425395 11.878867 2.511555 5.026536 0.000000 9.555421 9.611742 4.974903 5.754103 5.047755 6.151594 7.991382 7.213908 7.945664 9.460470 8.553789 7.709852 10.164276 10.325558 3.401709 8.926462 8.110805 11.526979 11.669772 8.704893 12.223279 3.934072 2.168707 2.180199 3.439883 1.095704 2.757750 7.792672 7.562454 7.614832 8.964110 7.454813 10.041906 9.578706 8.200292 12.121531 12.375572 13.291143 5.027942 2.526538 4.347436 0.000000 10.732601 9.187266 6.672781 7.132079 7.169161 7.623900 8.991519 8.583604 8.603210 10.526854 8.856743 8.368839 11.316102 11.353434 4.834352 8.899842 8.406055 12.718354 12.751562 8.671906 13.384250 4.623315 4.101255 2.179950 3.437249 2.705357 1.103383 8.713877 8.980075 9.161347 9.259652 8.385705 10.977198 9.326434 8.482252 13.353967 13.423826 14.477375 5.581958 4.821959 3.766929 2.490333 0.000000 10.505439 7.671021 6.677923 6.949438 7.545693 7.369072 8.461563 8.299375 7.800173 9.987017 7.873929 7.501570 10.896785 10.695513 4.832713 7.680161 7.289566 12.284622 12.103983 7.382331 12.840141 4.115353 4.607248 2.179351 2.727764 3.417123 1.103721 8.245592 8.650498 9.039951 8.348602 7.684281 10.223616 8.016446 7.347848 12.997879 12.706075 13.932297 4.832544 5.566985 2.533828 3.735650 1.787991 0.000000 11.345357 8.545261 6.636391 7.369605 7.309281 7.239781 9.178018 8.746507 8.582288 10.695044 8.899918 8.068840 11.658681 11.324371 4.804136 8.755719 7.896921 13.031733 12.729158 8.255103 13.525443 4.326612 4.362217 2.171155 3.053164 3.101404 1.107226 9.102149 8.939601 9.462860 9.488401 8.024255 10.791349 9.238447 7.754006 13.777508 13.277965 14.611824 5.160589 5.219949 3.147606 3.228983 1.780816 1.779722 0.000000 0.1759319 0.0990243 0.0737453 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= 307 307 308 310 312 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 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= 22155 NPrTT= 110364 LenC2= 17703 LenP2D= 52568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 6.77D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 306 306 306 306 306 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2352.28086150572 -2352.33952733584 -0.058665830115 -2352.83547591511 -0.495948579272 -2352.84061545734 -0.005139542235 -2353.02428805890 -0.183672601556 -2353.03105564747 -0.006767588569 -2353.03261674622 -0.001561098752 -2353.03321565751 -0.000598911291 -2353.03326691114 -0.000051253629 -2353.03315728289 0.000109628249 -2353.03316704177 -0.000009758881 -2353.03316077225 0.000006269525 -2353.03316994165 -0.000009169408 -2353.03317020918 -0.000000267525 -2353.03317022667 -0.000000017486 -2353.03317022688 -0.000000000212 -2353.03317022698 -0.000000000097 -2353.03317022700 -0.000000000026 -2353.03317023 18 2.346841473740e+03 -1.143947759999e+04 3.791145740294e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349300 IEndB= 349300 NGot= 939524096 MDV= 939300667 LenX= 939300667 LenY= 939191326 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. 2.88987286e-01 -6.08699167e-01 1.14246689e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 17 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022454050 0.005242504 0.041895051 0.010251648 -0.044771716 -0.004080939 -0.001087956 -0.033943059 0.095736521 -0.013481164 0.012146828 0.045489334 0.069558546 0.171037393 -0.057686273 -0.067637549 -0.113292506 -0.125349475 0.006484090 0.010243787 0.007175892 -0.019331831 0.004183873 0.003412899 0.003462301 0.006381775 0.002846135 0.004384068 0.001690269 0.001141022 -0.001298341 0.002494789 0.004688818 -0.002188059 0.006954439 -0.011116951 -0.017061100 -0.001380674 -0.023275963 0.001929328 -0.000738342 -0.005265596 0.045723427 -0.030934498 0.037091212 -0.001837399 -0.001797649 0.006795531 0.000701575 -0.000483224 -0.007391480 -0.005520895 0.001214708 0.005327996 -0.005481859 -0.001421988 -0.010266869 -0.004457291 0.020556693 0.001792112 -0.010046093 0.000886869 -0.000934888 -0.015739816 -0.008439189 -0.008821721 -0.001130858 0.019686717 -0.005221793 0.003173877 -0.001608464 0.004814548 0.000505780 -0.000907875 -0.000042793 0.001041024 -0.001289677 0.000683367 0.009441487 -0.006804675 0.008470685 -0.009860511 -0.002743301 -0.011337179 0.000112394 0.002445581 0.000817703 -0.003692585 -0.004968403 -0.001515105 -0.000015335 0.001153508 0.002306395 0.000203292 -0.004392408 0.002958218 0.001600846 -0.000683199 -0.002659040 0.000144093 -0.002590764 0.002127962 0.000896690 -0.001818035 -0.001974088 -0.000626260 0.000408810 0.002540585 -0.001962671 -0.000412218 -0.003170031 -0.003883701 0.000349844 0.000523993 0.001055462 0.001571532 0.000223901 -0.001419684 -0.000796634 -0.000898298 -0.000516458 -0.003519049 0.000840712 0.002962609 0.002072363 0.001920636 0.001260408 0.003200033 0.001020613 -0.002120625 -0.002664587 0.000102339 0.003051046 -0.001520180 -0.001735698 0.171037393 0.026698196 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2353.12569883238 -2353.12572230684 -0.000023474464 -2353.12571972300 0.000002583844 -2353.12572242941 -0.000002706416 -2353.12572249755 -0.000000068138 -2353.12572250751 -0.000000009960 -2353.12572251081 -0.000000003294 -2353.12572251106 -0.000000000256 -2353.12572251112 -0.000000000058 -2353.12572251 9 2.344280541027e+03 -1.118120791417e+04 3.663984601474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349300 IEndB= 349300 NGot= 939524096 MDV= 939300667 LenX= 939300667 LenY= 939191326 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-1.22156 0.52420 -0.08589 0.22879 -0.14798 -0.41178 -0.33263 0.38600 0.10845 0.18335 -0.09332 0.16911 0.36886 -0.97754 0.76656 -0.13194 0.10223 -0.18573 -0.76889 -1.05914 0.80419 -0.50525 0.85724 0.31120 -0.08952 -0.09363 0.03601 0.13510 0.09843 0.16365 -0.22016 0.44857 -0.38381 -0.15955 -0.03128 0.01284 -0.07622 -0.03817 0.02415 -0.01166 0.00237 -0.00233 -0.04384 0.03493 -0.01295 -0.03357 0.01810 -0.02864 0.00062 -0.00056 0.00036 0.00008 0.00160 0.00003 -0.03221 0.00293 -0.00213 0.03886 -0.06860 0.00125 0.05805 0.00448 0.00194 0.00566 0.00326 -0.01204 0.00419 -0.08773 -0.02315 -0.06942 -0.00003 0.00210 0.00238 0.00119 -0.00099 0.01077 -0.00079 -0.00262 -0.00397 -0.00562 -0.00233 -0.00525 0.00055 -0.00041 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74383 1.22401 0.97481 1.00986 1.08799 0.93211 1.79952 1.79789 1.79005 0.22750 0.22797 0.22852 0.88247 0.85821 0.75902 0.89664 0.88354 0.73691 0.74383 1.22402 0.97455 1.01046 1.08707 0.92802 1.80152 1.78345 1.80260 0.22791 0.22883 0.22743 0.90223 0.67747 0.92026 0.96208 0.59746 0.96304 0.74109 1.22730 0.97858 1.00426 1.15997 0.56379 1.79723 1.79655 1.79577 0.20975 0.20814 0.20933 0.69286 0.70466 0.68065 0.53127 0.31632 0.41131 1.13270 0.85903 0.96619 0.96342 0.95505 1.31247 1.03667 0.25696 0.50621 0.40379 1.13288 0.85884 0.98477 1.01279 1.18715 0.84881 1.22039 0.47173 0.29662 0.48285 1.13286 0.85890 0.97970 1.01882 1.16332 1.13742 0.95840 0.47113 0.45193 0.35124 1.17427 0.81393 0.71758 0.69595 0.84736 0.86334 0.93712 0.02781 0.05251 0.24727 1.17443 0.81407 0.74423 0.64947 0.68958 0.94622 0.94635 0.00014 0.20008 0.16518 1.17439 0.81390 0.75264 0.42989 0.79809 0.89297 0.89033 0.09570 -0.14757 -0.22573 1.17440 0.81387 0.75206 0.38656 0.88785 0.83165 0.86075 -0.12396 -0.01694 -0.15827 1.17439 0.81401 0.75232 0.56595 0.79265 0.91054 0.90940 0.22882 0.05009 0.20392 1.17437 0.81396 0.74997 0.59010 0.78765 0.92569 0.90559 0.20954 0.10472 0.16666 1.17450 0.81379 0.74003 0.76841 0.90922 0.83956 0.77986 0.10644 0.16368 0.08551 1.17439 0.81397 0.75363 0.55956 0.91464 0.83951 0.85853 0.05280 0.21597 0.17697 1.17444 0.81389 0.75200 0.58269 0.81794 0.91105 0.84919 0.00727 -0.06136 0.18460 1.17438 0.81407 0.75236 0.53170 0.79469 0.93122 0.89165 0.18238 0.08787 0.06210 1.17437 0.81407 0.75077 0.53764 0.80457 0.90727 0.90712 0.23602 -0.00998 0.13350 1.17438 0.81407 0.75439 0.51978 0.89145 0.84713 0.87770 0.02680 0.19801 0.12850 1.17440 0.81413 0.75499 0.52741 0.90684 0.82703 0.87472 0.03119 0.15989 0.16559 1.17452 0.81397 0.74981 0.66005 0.84133 0.75819 0.92962 0.20253 -0.03870 0.02616 1.17442 0.81415 0.75617 0.54057 0.93011 0.82035 0.85191 0.14834 0.13322 0.06272 1.17439 0.81399 0.75862 0.53530 0.92364 0.90588 0.78252 0.14100 -0.04086 0.18853 1.17439 0.81404 0.75636 0.54937 0.87156 0.96775 0.77347 -0.00096 0.19684 0.16486 1.17447 0.81404 0.76404 0.38678 0.88066 0.91426 0.76184 -0.08619 -0.20037 0.13576 1.17440 0.81405 0.75366 0.55715 0.87991 0.94156 0.78824 0.04893 0.20626 0.20693 1.17440 0.81406 0.75383 0.55249 0.89958 0.91641 0.79331 0.18723 0.04810 0.22803 1.17418 0.81433 0.72352 0.73402 0.89305 0.92434 0.91884 0.17552 0.22394 0.21518 0.50781 0.22668 0.50892 0.25335 0.51393 0.23089 0.51471 0.24071 0.51015 0.19933 0.51387 0.22611 0.51163 0.23346 0.51143 0.22513 0.51144 0.23061 0.51477 0.25043 0.51453 0.24780 0.50809 0.20924 0.50590 0.20204 0.51353 0.23694 0.51391 0.23846 0.50936 0.25935 0.50873 0.25765 0.50506 0.24959 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl Cl S O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.060857 -0.062228 0.971162 -0.392481 -0.496824 -0.523731 -0.377136 -0.329754 0.525387 0.592054 -0.402090 -0.428253 -0.381016 -0.359973 -0.031687 -0.222420 -0.255339 -0.232217 -0.236208 -0.117478 -0.231979 -0.183009 -0.267675 0.454701 -0.371077 -0.367411 -0.796918 0.265503 0.237730 0.255179 0.244580 0.290515 0.260023 0.254917 0.263441 0.257946 0.234803 0.237675 0.282670 0.292063 0.249530 0.247622 0.231293 0.233613 0.245352 0.00000 4.93416763e-01 -7.81929973e-01 8.67139945e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2541 -1.9875 2.2040 3.2219 -129.6936 -196.9931 -185.2741 -10.0891 12.4138 2.3713 40.9600 -26.3395 -14.6205 -10.0891 12.4138 2.3713 92.6567 -3.4788 17.0486 -2.0864 19.1779 28.3259 -20.7725 -38.8454 34.1673 15.4989 -9798.1547 -6231.5849 -1655.5076 97.3907 660.2710 289.5430 -130.9315 297.0238 -109.6510 -2835.0588 -2278.9114 -1235.5582 5.3169 95.5070 135.0046 0 -2353.1257225 8.108E-9 2.056E-5 30.4527606,-19.5827747,-10.8699859,-7.5010206,9.2293396,1.7630026 C01 [X(C21H18Cl2O3S1)] 0.4934168 -0.78193 0.8671399 @ 0.000015301 0.000008156 0.000029463 0.000002401 -0.000023525 -0.000011101 0.000036602 0.000004127 -0.000082749 -0.000035251 0.000007686 0.000060294 -0.000012386 -0.000001863 0.000021647 0.000000916 0.000011010 0.000012956 0.000040424 0.000048792 -0.000009258 -0.000025056 -0.000039004 0.000034478 0.000029219 -0.000016444 -0.000051473 0.000000118 0.000002409 0.000021040 -0.000011370 -0.000033646 0.000012678 -0.000016574 0.000044769 0.000030493 -0.000041150 -0.000027300 -0.000052339 0.000009877 -0.000004442 -0.000000824 0.000008175 -0.000043941 0.000022941 -0.000009785 0.000007840 0.000017960 0.000005989 -0.000063981 -0.000000049 0.000016808 0.000014706 0.000035504 -0.000007901 0.000015336 0.000011218 0.000007192 0.000063676 -0.000040909 -0.000002502 -0.000017126 -0.000020226 0.000000182 0.000021279 -0.000015022 -0.000005828 0.000025598 0.000008636 -0.000004626 0.000002824 -0.000003137 0.000013075 -0.000006057 -0.000009803 -0.000006201 -0.000005897 0.000020264 0.000006941 0.000004763 -0.000002544 -0.000002745 -0.000010040 -0.000000297 -0.000002662 0.000014784 -0.000000035 0.000000354 0.000005292 -0.000003983 0.000000062 0.000001189 -0.000007255 -0.000000498 0.000002974 -0.000005621 -0.000005822 0.000002798 -0.000003647 0.000003926 -0.000007072 -0.000014177 -0.000001046 0.000010916 -0.000006380 -0.000000862 -0.000006220 0.000000539 0.000001363 0.000001805 -0.000002187 -0.000000116 -0.000000335 0.000002508 0.000002639 -0.000000752 -0.000001762 -0.000001914 -0.000001161 0.000004235 -0.000000099 0.000001134 -0.000004573 -0.000001281 -0.000001688 0.000004395 0.000002369 -0.000001918 -0.000008040 -0.000000967 0.000000359 0.000008011 -0.000007289 -0.000011806 -0.000001872 403.1938999999997 AuxInfo=1/0/N:27,19,21,14,18,25,26,11,12,16,17,22,23,8,24,9,20,15,10,7,13,2,1,5,6,4,3/E:(6,7)(8,9)(10,11)(12,13)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.3,24.1,25.1/rA:45ClClSOO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s4s7;s7;s7;s9;s9;s1s10;s10;s3;s11;s12;s13;s14;s2s16s17;s18s19;s15;s15;;s22s24;s23s24;s24;s7;s8;s8;s11;s12;s14;s16;s17;s18;s19;s21;s22;s23;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000271792 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C21H18Cl2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 403.1938999999997 0 1 AuxInfo=1/0/N:27,19,21,14,18,25,26,11,12,16,17,22,23,8,24,9,20,15,10,7,13,2,1,5,6,4,3/E:(6,7)(8,9)(10,11)(12,13)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.3,24.1,25.1/rA:45ClClSOO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s4s7;s7;s7;s9;s9;s1s10;s10;s3;s11;s12;s13;s14;s2s16s17;s18s19;s15;s15;;s22s24;s23s24;s24;s7;s8;s8;s11;s12;s14;s16;s17;s18;s19;s21;s22;s23;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3933.inp" -scrdir="/scratch/" chk=000271792-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 000271792 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 35 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000225 0.000054 0.150696 0.025719 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.911791e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2819.8170890729 330 756 330 109 109 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403.1938999999997 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0.000000 4.895335 4.107942 5.556810 4.134309 6.938780 5.489958 2.532816 3.866132 1.418786 3.276488 0.000000 5.758500 4.114432 3.963432 3.256865 5.473215 3.360911 2.596007 3.020196 1.417435 3.519406 2.435292 0.000000 1.836669 8.144835 6.134921 4.556742 6.722698 6.283015 2.589172 3.323459 3.812271 1.416197 4.305733 4.897143 0.000000 4.123459 6.652344 5.852338 4.673546 6.785310 5.376817 2.575391 3.334473 2.986420 1.420686 3.693348 3.536298 2.413070 0.000000 7.180896 7.169891 1.870190 2.797505 2.852629 2.901188 4.989295 4.143677 4.882769 6.412391 5.783154 4.480232 7.329648 7.092300 0.000000 6.292943 2.797938 6.315473 5.156007 7.820851 6.066862 3.849475 5.043596 2.470408 4.547309 1.411531 2.830960 5.633055 4.676983 6.279294 0.000000 6.992075 2.797615 4.955565 4.474772 6.541984 4.215440 3.890288 4.421685 2.465113 4.726770 2.819498 1.414997 6.101739 4.552702 5.089363 2.457465 0.000000 2.776101 9.033416 7.338253 5.875154 7.836382 7.342949 3.897177 4.549019 4.978046 2.482247 5.387976 5.963342 1.408099 2.820056 8.645385 6.612935 7.094944 0.000000 4.631343 7.695546 7.096256 5.962667 7.886220 6.568979 3.880977 4.550205 4.364648 2.472368 4.902697 4.887907 2.795393 1.410469 8.439710 5.807259 5.795321 2.443939 0.000000 7.196776 1.827127 6.038244 5.273516 7.626363 5.511211 4.355969 5.242713 2.826498 5.124357 2.423273 2.431004 6.389365 5.020517 5.953512 1.408282 1.406622 7.356121 6.186150 0.000000 4.100481 8.829213 7.760162 6.476249 8.363015 7.464458 4.401434 5.052816 5.198183 2.864322 5.636364 5.955496 2.429918 2.446100 9.139232 6.685493 6.960280 1.412488 1.413397 7.264532 0.000000 7.546032 5.950050 2.828196 3.324477 4.135851 3.299944 5.012991 4.542738 4.485404 6.480216 5.171024 3.936862 7.542473 7.042269 1.404278 5.383767 4.195186 8.866209 8.437061 4.925453 9.261214 0.000000 7.876277 8.401650 2.806249 3.754263 3.070077 4.054659 6.090345 5.166820 6.138787 7.507347 6.970222 5.854856 8.276278 8.302466 1.403138 7.496613 6.459842 9.603555 9.623998 7.248110 10.215318 2.477605 0.000000 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2.140293 2.147693 2.147940 2.666041 3.392015 2.683252 3.423597 5.115322 4.047563 4.561722 4.078246 4.600276 4.799422 4.863157 5.174807 6.055901 7.020971 6.195147 6.941456 8.282065 0.000000 4.545398 6.928439 2.760905 2.134228 3.644821 2.492435 2.207059 1.108430 2.862882 2.808711 4.260777 2.814592 3.824338 3.182712 4.303538 5.273776 4.180812 4.854588 4.352546 5.216809 5.069920 4.662776 5.429112 6.930902 6.046398 6.649434 8.404962 3.080147 0.000000 3.126752 8.081530 3.349899 2.112383 3.707613 3.851914 2.188356 1.104351 3.535794 2.655035 4.687844 4.095763 3.023018 3.644338 4.787693 5.962276 5.504619 4.163415 4.632427 6.278314 4.849668 5.396814 5.608618 7.325374 6.672451 6.844962 8.775971 2.482414 1.804177 0.000000 4.316389 4.964028 6.139352 4.505342 7.389594 6.269412 2.713211 4.184803 2.178972 3.251300 1.096635 3.431291 3.953583 3.903323 6.380293 2.166129 3.916108 5.011617 4.968457 3.414762 5.445796 5.882314 7.455431 7.673981 6.616538 8.032894 8.690524 2.472011 4.772734 4.807261 0.000000 5.947298 4.955594 3.257320 2.963030 4.709016 2.380400 2.844597 2.694662 2.192968 3.710776 3.440191 1.095540 5.067662 3.670962 4.087939 3.925910 2.158091 6.099399 4.978575 3.412586 6.058067 3.788901 5.467146 6.254619 5.063423 6.402074 7.603787 3.756365 2.158596 3.746664 4.354011 0.000000 4.991409 5.825188 5.571784 4.612899 6.672769 4.857935 2.758795 3.428148 2.651791 2.168632 3.448439 2.800534 3.407063 1.095373 6.722816 4.193549 3.673130 3.915338 2.173859 4.265956 3.437387 6.532560 8.018515 8.935286 7.756911 9.030024 10.259409 3.755479 3.045784 4.009514 3.951167 2.930632 0.000000 6.814543 2.929026 7.315301 6.087574 8.804371 7.137804 4.717778 6.004651 3.462528 5.311689 2.185193 3.924754 6.250780 5.461330 7.153969 1.093804 3.446771 7.158767 6.470628 2.178931 7.254048 6.201531 8.302689 7.838929 6.611065 8.591778 8.586960 4.752554 6.309413 6.864846 2.503816 5.019604 5.066686 0.000000 7.929505 2.927981 5.140878 5.047529 6.712656 4.157927 4.777258 5.064997 3.456422 5.581340 3.913666 2.184164 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6.429926 5.678284 8.012235 5.895214 5.142659 9.100871 8.520724 3.400508 5.644177 4.838902 10.432854 9.923354 5.110363 10.802011 2.166639 3.932315 2.182007 1.095728 3.439871 2.756579 6.577663 6.600989 7.336235 6.590468 5.318721 7.926812 6.179953 4.827508 11.264081 10.425395 11.878867 2.511555 5.026536 0.000000 9.555420 9.611742 4.974902 5.754103 5.047755 6.151593 7.991382 7.213908 7.945664 9.460470 8.553789 7.709852 10.164275 10.325558 3.401708 8.926462 8.110804 11.526978 11.669772 8.704892 12.223278 3.934072 2.168707 2.180199 3.439884 1.095704 2.757749 7.792671 7.562454 7.614832 8.964110 7.454813 10.041906 9.578706 8.200291 12.121532 12.375572 13.291143 5.027942 2.526538 4.347436 0.000000 10.732601 9.187267 6.672781 7.132079 7.169160 7.623900 8.991518 8.583605 8.603210 10.526855 8.856743 8.368839 11.316102 11.353434 4.834352 8.899842 8.406055 12.718353 12.751562 8.671906 13.384250 4.623316 4.101255 2.179950 3.437249 2.705357 1.103383 8.713877 8.980075 9.161347 9.259652 8.385706 10.977198 9.326434 8.482252 13.353968 13.423826 14.477375 5.581958 4.821959 3.766929 2.490333 0.000000 10.505439 7.671022 6.677923 6.949438 7.545693 7.369071 8.461563 8.299375 7.800173 9.987017 7.873929 7.501569 10.896785 10.695514 4.832713 7.680161 7.289566 12.284622 12.103984 7.382331 12.840140 4.115353 4.607247 2.179351 2.727764 3.417122 1.103721 8.245592 8.650498 9.039951 8.348602 7.684282 10.223617 8.016446 7.347848 12.997879 12.706075 13.932297 4.832544 5.566985 2.533829 3.735650 1.787991 0.000000 11.345357 8.545262 6.636391 7.369605 7.309281 7.239781 9.178018 8.746508 8.582289 10.695044 8.899919 8.068840 11.658681 11.324371 4.804136 8.755719 7.896921 13.031733 12.729159 8.255103 13.525443 4.326612 4.362218 2.171155 3.053164 3.101404 1.107227 9.102149 8.939601 9.462861 9.488401 8.024255 10.791350 9.238447 7.754006 13.777509 13.277966 14.611824 5.160590 5.219949 3.147607 3.228983 1.780815 1.779722 0.000000 C21H18Cl2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403.1938999999997 AuxInfo=1/0/N:27,19,21,14,18,25,26,11,12,16,17,22,23,8,24,9,20,15,10,7,13,2,1,5,6,4,3/E:(6,7)(8,9)(10,11)(12,13)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.3,24.1,25.1/rA:45ClClSOO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s4s7;s7;s7;s9;s9;s1s10;s10;s3;s11;s12;s13;s14;s2s16s17;s18s19;s15;s15;;s22s24;s23s24;s24;s7;s8;s8;s11;s12;s14;s16;s17;s18;s19;s21;s22;s23;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1759319 0.0990243 0.0737453 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= 22155 NPrTT= 110364 LenC2= 17703 LenP2D= 52568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 6.77D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 306 306 306 306 306 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2352.35180149647 -2352.08535024161 0.266451254859 -2352.22925774000 -0.143907498391 -2352.00863673959 0.220621000414 -2353.05659320770 -1.047956468115 -2352.85693295730 0.199660250401 -2353.10461246254 -0.247679505239 -2353.12138532531 -0.016772862766 -2353.12520165414 -0.003816328830 -2353.12549821531 -0.000296561170 -2353.12552180440 -0.000023589099 -2353.12552974170 -0.000007937299 -2353.12560482383 -0.000075082125 -2353.12561250761 -0.000007683783 -2353.12559386947 0.000018638138 -2353.12561603551 -0.000022166033 -2353.12561750780 -0.000001472298 -2353.12561752815 -0.000000020351 -2353.12561753233 -0.000000004180 -2353.12561753255 -0.000000000213 -2353.12561753271 -0.000000000162 -2353.12561753273 -0.000000000022 -2353.12561753 22 2.344281118502e+03 -1.118120871959e+04 3.663984894486e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349840 IEndB= 349840 NGot= 939524096 MDV= 939300127 LenX= 939300127 LenY= 939190786 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523312 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= 680000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 6.19D+02 8.32D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 3.03D+02 3.75D+00. 135 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 1.32D+00 1.88D-01. 135 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 1.30D-03 3.34D-03. 113 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 2.34D-07 3.58D-05. 18 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 3.45D-11 7.79D-07. 3 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 8.23D-15 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 674 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.636 -24.863 292.725 -22.612 -12.013 210.014 546.868 -34.180 612.500 -26.566 -51.916 478.242 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8316.100S 2018-03-15T13:09:26.000+01:00 -100.71142 -100.70523 -88.31427 -18.80283 -18.78503 -18.78465 -9.97640 -9.97272 -9.97187 -9.95979 -9.94940 -9.94493 -9.94464 -9.94232 -9.93556 -9.93518 -9.93493 -9.93033 -9.92846 -9.92580 -9.92580 -9.92490 -9.92293 -9.92194 -9.92140 -9.91788 -9.91332 -9.19041 -9.18425 -7.90508 -7.01593 -7.00994 -7.00258 -7.00222 -6.99633 -6.99597 -5.92483 -5.92350 -5.92222 -0.99888 -0.92077 -0.89767 -0.82264 -0.81832 -0.81322 -0.77454 -0.76627 -0.74569 -0.73560 -0.71082 -0.69449 -0.68746 -0.67861 -0.67576 -0.65094 -0.61872 -0.58463 -0.58341 -0.56594 -0.56399 -0.54901 -0.54664 -0.52588 -0.50056 -0.47870 -0.47459 -0.45991 -0.45156 -0.44330 -0.43843 -0.43120 -0.41949 -0.41787 -0.41690 -0.41402 -0.40935 -0.40591 -0.39678 -0.39331 -0.39145 -0.38948 -0.38073 -0.36441 -0.36342 -0.35381 -0.35040 -0.34952 -0.34295 -0.33586 -0.33389 -0.33115 -0.32542 -0.31976 -0.31268 -0.29783 -0.28974 -0.27595 -0.27195 -0.26993 -0.26653 -0.26536 -0.25843 -0.25698 -0.25288 -0.24559 -0.24118 -0.23790 -0.22970 -0.22046 -0.12423 -0.08750 -0.06898 -0.06052 -0.05688 -0.05512 -0.04685 -0.03907 -0.02473 -0.01739 -0.00307 0.00801 0.06751 0.07051 0.07439 0.07596 0.08112 0.09360 0.09625 0.10305 0.10644 0.11526 0.11985 0.12102 0.12545 0.12913 0.13520 0.13837 0.14179 0.14455 0.14601 0.15491 0.15745 0.16080 0.16901 0.17330 0.17899 0.18608 0.19688 0.19871 0.20361 0.21602 0.22462 0.22787 0.22977 0.24233 0.24384 0.24792 0.25761 0.26101 0.26436 0.27174 0.27745 0.28647 0.29034 0.29214 0.29995 0.30417 0.31149 0.31479 0.32309 0.32767 0.33028 0.33481 0.33885 0.34173 0.34561 0.34611 0.35270 0.35618 0.35701 0.36332 0.36849 0.37150 0.37373 0.37994 0.38415 0.38641 0.39038 0.39061 0.39793 0.40276 0.40373 0.41241 0.41318 0.41739 0.42201 0.42369 0.43776 0.45193 0.45392 0.46043 0.46863 0.47556 0.48036 0.48867 0.49595 0.50194 0.50382 0.51606 0.52470 0.52828 0.53525 0.54773 0.55818 0.56366 0.58752 0.59626 0.60166 0.60392 0.60693 0.61353 0.62359 0.62689 0.64080 0.64247 0.65297 0.66945 0.67454 0.68489 0.68742 0.69477 0.71353 0.71766 0.72628 0.72974 0.73622 0.73821 0.74128 0.75977 0.77579 0.79204 0.79481 0.80367 0.81504 0.84004 0.85820 0.87305 0.87800 0.89442 0.89769 0.90304 0.91838 0.93003 0.93289 0.95052 0.96859 0.97079 0.98348 0.98962 0.99161 1.00115 1.02118 1.03426 1.04590 1.05729 1.06260 1.07038 1.07618 1.09492 1.10538 1.13297 1.14061 1.16410 1.17038 1.17336 1.19107 1.20829 1.23599 1.25634 1.26623 1.29785 1.32868 1.34130 1.36829 1.39753 1.42649 1.45049 1.48308 1.50167 1.53163 1.70827 5.03897 5.10186 5.16051 5.87285 5.88050 5.90399 5.90666 5.90856 5.92802 7.34428 8.80104 8.85113 22.26132 22.26739 22.35829 22.50481 22.51299 22.53261 22.54625 22.55721 22.56482 22.56907 22.58975 22.62844 22.62978 22.65251 22.67112 22.67777 22.69744 22.70125 22.75712 22.76775 22.77826 41.39793 41.42121 41.49165 191.58254 217.70200 217.75876 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl Cl S O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.060841 -0.062273 0.971709 -0.392624 -0.496920 -0.523923 -0.377202 -0.329609 0.525379 0.591913 -0.402181 -0.428292 -0.381009 -0.359796 -0.031859 -0.222475 -0.255397 -0.232097 -0.236297 -0.117349 -0.231962 -0.182780 -0.267694 0.454771 -0.371182 -0.367447 -0.796868 0.265473 0.237653 0.255200 0.244621 0.290544 0.259983 0.254930 0.263484 0.257904 0.234834 0.237658 0.282568 0.292069 0.249544 0.247635 0.231276 0.233602 0.245328 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl S O O O C C C C C C C C C C C C C C C C C C C C C -0.060841 -0.062273 0.971709 -0.392624 -0.496920 -0.523923 -0.111729 0.163245 0.525379 0.591913 -0.157561 -0.137747 -0.381009 -0.099813 -0.031859 0.032455 0.008087 0.025807 -0.001463 -0.117349 0.005695 0.099788 0.024375 0.454771 -0.121637 -0.119812 -0.086662 0.00000 -5.41173982e-01 6.61650718e-01 9.36514189e-01 3.50636084e+02 -2.48628319e+01 2.92724681e+02 -2.26119967e+01 -1.20130045e+01 2.10013730e+02 -12.1297 -5.4646 -2.8751 -0.0018 -0.0017 0.0013 4.2919 10.6933 19.7682 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.4015 10.4909 19.7314 23.7271 26.0141 36.7845 44.2916 54.7193 62.6732 85.3543 115.3593 126.3566 130.3273 142.5514 148.8066 172.4080 186.9489 222.8891 230.1740 244.8626 280.5110 295.3883 302.0050 307.3245 331.8346 354.4351 363.5246 383.5035 397.1296 404.3359 405.4833 409.5973 450.5335 453.6063 480.6851 496.0581 504.4145 539.6619 558.1610 594.2718 617.0624 620.7272 626.1742 649.7860 672.2104 702.7323 722.8388 730.1871 763.3710 767.6176 777.8602 820.1105 824.0762 828.5571 840.9517 845.2965 858.1208 871.9049 920.3762 948.4284 955.5255 959.6654 960.3965 982.3218 983.4923 987.2574 990.5290 992.7500 992.9939 1003.5178 1012.8039 1040.0007 1049.8771 1052.0494 1056.0717 1075.5912 1118.0166 1121.8513 1126.3831 1172.3443 1187.7525 1188.4288 1195.0406 1210.8135 1218.0088 1219.8607 1245.0347 1290.0203 1299.9978 1304.7716 1335.2872 1360.1493 1371.5299 1382.2840 1382.6604 1392.9123 1400.1957 1402.2131 1425.2720 1458.4678 1470.2627 1472.3484 1473.1152 1473.8273 1485.0299 1573.7920 1586.6601 1593.5270 1594.0843 1599.7595 1603.3965 2981.9205 2982.8461 3019.2327 3062.7197 3064.8894 3095.0731 3129.8182 3132.5272 3135.2835 3140.3762 3141.8660 3147.0656 3161.9191 3163.9640 3165.7588 3169.1685 3170.0035 3176.7478 1.0542 6.3895 6.0590 4.2784 6.2859 7.7732 6.6299 6.0711 5.2639 7.3735 7.1119 6.4127 7.7897 5.9692 6.3191 10.5974 5.1793 5.8039 6.7627 7.9085 5.5948 5.2560 4.2815 5.6380 5.7040 4.9914 6.3615 4.4446 8.6635 5.7957 2.8742 2.9927 5.4116 4.0817 4.8034 3.6791 3.5294 5.7355 3.9454 6.2393 6.1040 6.9548 6.8784 4.1900 6.3387 3.2931 4.3564 4.2382 1.2750 3.0568 4.9514 1.9825 2.1106 2.7334 1.4094 1.2725 2.3378 1.3939 5.1295 9.6578 1.3975 1.3224 1.4016 1.3787 1.4760 2.3020 2.1802 1.3902 2.3009 3.0660 6.8071 2.1982 1.6023 2.5173 3.3518 2.6029 1.5848 1.2904 1.5546 1.1070 1.1369 2.0562 1.2049 1.2871 1.7399 3.0262 1.5622 1.3198 1.2612 1.3087 1.6351 1.3878 4.6983 5.1246 5.4050 2.9755 1.2201 2.2334 2.1523 2.4059 1.1062 1.9352 1.1905 1.1662 1.9791 6.0792 7.0431 5.9775 6.9050 6.1656 6.4988 1.0393 1.0598 1.0818 1.1041 1.0945 1.1002 1.0898 1.0909 1.0859 1.0894 1.0897 1.0903 1.0953 1.0951 1.0957 1.0970 1.0958 1.0994 0.0001 0.0004 0.0014 0.0014 0.0025 0.0062 0.0077 0.0107 0.0122 0.0317 0.0558 0.0603 0.0780 0.0715 0.0824 0.1856 0.1067 0.1699 0.2111 0.2794 0.2594 0.2702 0.2301 0.3137 0.3701 0.3694 0.4953 0.3851 0.8050 0.5583 0.2784 0.2958 0.6472 0.4948 0.6539 0.5334 0.5291 0.9842 0.7242 1.2982 1.3694 1.5788 1.5890 1.0423 1.6876 0.9581 1.3411 1.3314 0.4377 1.0612 1.7651 0.7856 0.8445 1.1056 0.5873 0.5357 1.0143 0.6243 2.5601 5.1184 0.7518 0.7175 0.7617 0.7838 0.8412 1.3220 1.2603 0.8072 1.3367 1.8192 4.1140 1.4008 1.0406 1.6415 2.2025 1.7742 1.1671 0.9569 1.1621 0.8964 0.9450 1.7111 1.0138 1.1118 1.5208 2.6532 1.4267 1.2941 1.2558 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