Gaussian 09 GINC-KIMIK2070 CBGUSER 000295315 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 395.1535999999997 0 1 AuxInfo=1/0/N:23,24,20,16,17,25,26,18,19,21,22,13,11,12,7,8,27,28,9,10,14,15,1,2,5,6,3,4/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:46ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s9;s10;s7s8;s3s5s7;s4s6s8;s7;s8;s9;s10;s16s17;s11;s12;s11;s12;s18;s19;s1s21s25;s2s22s26;s13;s5;s6;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7864.inp" -scrdir="/scratch/" chk=000295315.chk nprocshared=4 mem=3GB #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 000295315 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 24 25 25 26 26 27 28 14 15 9 14 30 10 15 31 13 14 16 13 15 17 11 18 12 19 21 23 22 24 29 20 32 20 33 25 34 26 35 36 27 37 28 38 39 40 41 42 43 44 27 45 28 46 1.7253 1.7257 1.2138 1.2143 1.4336 1.4091 1.0223 1.4338 1.4082 1.0221 1.401 1.5025 1.4007 1.3988 1.503 1.4028 1.4232 1.4059 1.4234 1.4058 1.3991 1.495 1.399 1.4949 1.0935 1.398 1.0914 1.3975 1.0937 1.3954 1.0983 1.3955 1.0983 1.0907 1.3964 1.0908 1.3964 1.0908 1.0993 1.0992 1.1008 1.1008 1.0992 1.0996 1.3939 1.0907 1.3938 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 14 10 10 15 13 13 14 13 13 15 5 5 11 6 6 12 9 9 21 10 10 22 7 7 8 3 3 5 4 4 6 7 7 20 8 8 20 9 9 25 10 10 26 16 16 17 11 11 27 12 12 28 11 11 11 39 39 40 12 12 12 42 42 43 18 18 27 19 19 28 1 1 21 2 2 22 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 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 14 30 30 15 31 31 14 16 16 15 17 17 11 18 18 12 19 19 21 23 23 22 24 24 8 29 29 5 7 7 6 8 8 20 32 32 20 33 33 25 34 34 26 35 35 17 36 36 27 37 37 28 38 38 39 40 41 40 41 41 42 43 44 43 44 44 27 45 45 28 46 46 21 25 25 22 26 26 126.0853 115.7972 118.1085 126.0721 115.7453 118.1781 118.219 120.5244 121.1999 121.4852 120.4087 118.0344 118.6133 121.2326 120.1536 118.578 121.2737 120.1481 118.8727 122.0153 119.112 118.8737 122.016 119.1103 119.3156 119.7844 120.8829 123.5137 123.386 113.0888 123.5411 123.0015 113.4424 119.7443 120.3299 119.9154 119.8273 119.7488 120.4169 120.4273 120.3585 119.2141 120.4317 120.3596 119.2087 120.1571 119.9645 119.8741 119.8151 120.2585 119.9264 119.8101 120.2553 119.9345 111.8031 111.7666 112.0597 108.7071 106.0792 106.0902 112.0667 111.8336 111.7115 106.1031 106.0477 108.7447 118.887 120.2818 120.8311 118.8814 120.2791 120.8395 118.9083 119.2476 121.8442 118.9033 119.2417 121.855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 30 30 9 9 30 30 15 15 31 31 10 10 31 31 14 14 16 16 13 13 16 16 13 13 14 14 15 15 17 17 13 13 17 17 13 13 15 15 5 5 18 18 5 5 11 11 6 6 19 19 6 6 12 12 9 9 23 23 9 9 9 21 21 21 10 10 24 24 10 10 10 22 22 22 7 7 32 32 8 8 33 33 9 9 34 34 10 10 35 35 11 11 37 37 12 12 38 38 18 18 45 45 19 19 46 46 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 11 11 11 11 18 18 18 18 12 12 12 12 19 19 19 19 21 21 21 21 23 23 23 23 23 23 22 22 22 22 24 24 24 24 24 24 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 11 18 11 18 3 7 3 7 12 19 12 19 4 8 4 8 8 29 8 29 3 5 3 5 20 32 20 32 7 29 7 29 4 6 4 6 20 33 20 33 21 23 21 23 25 34 25 34 22 24 22 24 26 35 26 35 27 37 27 37 39 40 41 39 40 41 28 38 28 38 42 43 44 42 43 44 17 36 17 36 16 36 16 36 27 45 27 45 28 46 28 46 1 25 1 25 2 26 2 26 1 21 1 21 2 22 2 22 175.8551 -4.4056 -3.0309 176.7084 -1.4852 179.7103 177.3777 -1.4268 177.9025 -2.2477 -1.3114 178.5384 -1.908 179.4615 177.2887 -1.3417 179.0238 0.5106 1.7313 -176.782 -53.587 125.2192 123.6863 -57.5075 -0.9101 177.9157 -178.121 0.7048 -178.5697 -0.0732 -1.7085 176.788 127.1463 -54.2149 -49.7869 128.8519 0.8691 -178.1711 177.8367 -1.2035 179.6194 -0.3791 -0.1228 179.8787 -179.6717 0.4523 0.0637 -179.8123 179.8802 -0.031 0.0286 -179.8825 -179.8911 0.1238 -0.0436 179.9713 0.0974 -179.937 -179.904 0.0617 -59.6533 62.4666 -178.5988 120.3482 -117.532 1.4027 0.0218 -179.9497 179.9356 -0.0359 -178.9057 -59.9041 62.2468 1.1834 120.1849 -117.6641 0.0521 179.2883 -178.7786 0.4575 -0.0316 -179.2684 179.0021 -0.2347 0.0212 -179.988 179.8987 -0.1106 0.0075 179.9767 179.9928 -0.038 179.9647 -0.0132 -0.001 -179.979 179.9402 -0.0594 -0.0882 179.9122 179.9748 -0.0473 -0.0159 179.962 -179.9551 0.0444 0.0758 -179.9247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 276 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 46 46 46 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= 22578 NPrTT= 114166 LenC2= 16489 LenP2D= 49639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.70D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00314 0.00708 0.00833 0.01061 0.01244 0.01393 0.01411 0.01488 0.01494 0.01503 0.01536 0.01673 0.01717 0.01760 0.01771 0.01895 0.01907 0.02031 0.02061 0.02084 0.02086 0.02093 0.02098 0.02101 0.02108 0.02116 0.02118 0.02121 0.02126 0.02147 0.02149 0.02155 0.02161 0.02161 0.02165 0.02387 0.04731 0.04818 0.07024 0.07075 0.07252 0.07293 0.14872 0.15265 0.15635 0.15858 0.15981 0.15997 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16005 0.16013 0.16032 0.16074 0.16521 0.20993 0.21995 0.22371 0.22411 0.22861 0.23201 0.23221 0.23495 0.23573 0.24138 0.24285 0.24620 0.24738 0.24989 0.24998 0.25000 0.25012 0.25075 0.25195 0.26029 0.28656 0.30394 0.32168 0.32912 0.32982 0.33110 0.33582 0.33590 0.33666 0.33740 0.33749 0.33764 0.33779 0.33896 0.34062 0.34405 0.34624 0.34690 0.34722 0.34730 0.34741 0.34747 0.35281 0.37585 0.37787 0.40203 0.40307 0.41295 0.41420 0.41693 0.42027 0.43132 0.43410 0.43985 0.44020 0.44226 0.44654 0.45205 0.45465 0.45504 0.45859 0.46046 0.46196 0.46436 0.46488 0.47100 0.50582 0.54326 0.58741 0.86958 0.97931 RFO step: Lambda=-5.96395869D-09. 1 2 0.00115768 0.00000062 0.00000027 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 R48 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 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 3.44851 3.45024 2.40338 2.40138 2.69152 2.63287 1.92905 2.68993 2.63194 1.92895 2.67587 2.85603 2.68248 2.67203 2.85979 2.68211 2.70697 2.68368 2.70764 2.68383 2.66988 2.87250 2.67000 2.87234 2.07305 2.66926 2.07337 2.66191 2.06837 2.66506 2.06136 2.66507 2.06157 2.06891 2.66020 2.06780 2.66022 2.06786 2.09530 2.09573 2.08200 2.08201 2.09508 2.09494 2.65554 2.06643 2.65524 2.06632 2.24641 2.00934 2.02672 2.24605 2.00738 2.02970 2.02715 2.07927 2.17636 2.17198 2.07586 2.03517 2.04680 2.13580 2.10058 2.04572 2.13664 2.10083 2.07056 2.11969 2.09293 2.07008 2.11966 2.09344 2.11509 2.01338 2.15409 2.15799 2.10852 2.01649 2.15908 2.10784 2.01623 2.09478 2.12030 2.06715 2.10084 2.05849 2.12371 2.09799 2.07999 2.10519 2.09792 2.08022 2.10505 2.10026 2.09106 2.09181 2.09763 2.09054 2.09501 2.09772 2.08981 2.09565 1.95806 1.95556 1.93225 1.88465 1.86407 1.86434 1.93239 1.95817 1.95790 1.86385 1.86420 1.88223 2.07803 2.09827 2.10689 2.07792 2.09822 2.10704 2.07555 2.08606 2.12158 2.07650 2.08478 2.12191 3.12813 -0.01639 0.02922 -3.11531 -0.05228 3.10937 3.04628 -0.07526 -3.13269 0.00630 0.02001 -3.12417 -0.04318 3.10746 3.08718 -0.04537 3.13937 0.03458 0.02667 -3.07812 -0.25808 2.86408 2.85282 -0.30821 -0.01598 3.07803 -3.12602 -0.03202 -3.13995 -0.03820 -0.01972 3.08203 2.94499 -0.20536 -0.17570 2.95714 0.00205 -3.12193 3.12394 -0.00005 3.13906 0.00046 0.00033 -3.13826 -3.13687 0.00853 0.00170 -3.13608 3.13822 -0.00021 -0.00084 -3.13926 -3.13689 0.00480 0.00202 -3.13947 -0.00138 3.14142 3.13726 -0.00313 -1.06259 1.06077 3.14003 2.08204 -2.07779 0.00147 -0.00066 -3.14148 3.13781 -0.00301 -3.13956 -1.05911 1.06290 0.00525 2.08570 -2.07547 -0.00124 3.12846 -3.09668 0.03302 0.00830 -3.12140 3.13161 0.00191 -0.00266 3.13993 3.13506 -0.00553 -0.00168 3.14025 3.13981 -0.00145 -3.14151 0.00041 -0.00112 3.14080 -3.14087 0.00100 -0.00005 -3.14136 -3.13964 0.00163 0.00095 -3.14097 -3.14113 0.00018 0.00012 3.14143 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -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 0.00001 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 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -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 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0.00000 0.00005 -0.00002 -0.00001 -0.00001 -0.00004 0.00002 0.00000 0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00024 0.00021 0.00032 0.00029 -0.00006 -0.00010 -0.00014 -0.00018 0.00036 0.00036 0.00020 0.00020 -0.00009 -0.00011 0.00008 0.00006 0.00002 0.00002 0.00007 0.00007 -0.00054 -0.00050 -0.00058 -0.00055 -0.00009 -0.00020 -0.00004 -0.00015 0.00003 0.00003 0.00002 0.00002 0.00022 0.00024 0.00023 0.00024 -0.00008 -0.00004 -0.00008 -0.00005 -0.00002 0.00003 0.00000 0.00006 0.00002 -0.00002 0.00000 -0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00005 0.00001 -0.00005 0.00000 -0.00001 -0.00005 -0.00006 0.00025 0.00027 0.00028 0.00031 0.00032 0.00034 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00003 0.00000 0.00014 0.00010 0.00005 0.00009 0.00002 0.00005 0.00000 -0.00001 0.00005 0.00004 -0.00001 0.00000 0.00006 0.00006 -0.00002 -0.00001 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0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00004 -0.00002 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00003 -0.00003 -0.00001 0.00004 0.00003 0.00004 -0.00006 0.00008 -0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00006 0.00005 0.00005 -0.00010 -0.00001 0.00000 0.00001 -0.00003 -0.00008 0.00010 0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00007 -0.00005 0.00000 -0.00002 -0.00006 0.00006 0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00042 0.00048 0.00047 0.00053 -0.00024 -0.00021 -0.00029 -0.00026 0.00049 0.00065 0.00033 0.00048 -0.00002 -0.00003 0.00015 0.00014 0.00001 -0.00003 0.00002 -0.00003 -0.00068 -0.00070 -0.00068 -0.00071 -0.00007 -0.00012 -0.00006 -0.00011 -0.00002 0.00003 0.00006 0.00011 0.00079 0.00080 0.00071 0.00072 -0.00009 -0.00011 -0.00002 -0.00003 0.00004 0.00011 -0.00003 0.00005 -0.00002 -0.00010 0.00005 -0.00004 0.00016 0.00016 0.00001 0.00000 -0.00016 -0.00023 0.00000 -0.00006 -0.00001 0.00001 -0.00008 -0.00007 0.00046 0.00046 0.00050 0.00054 0.00053 0.00058 -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 -0.00005 -0.00006 -0.00004 -0.00006 -0.00006 0.00003 0.00004 0.00009 0.00009 0.00005 0.00004 0.00007 0.00006 -0.00003 -0.00003 0.00005 0.00006 -0.00001 0.00002 0.00006 0.00009 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00003 3.44852 3.45023 2.40335 2.40136 2.69153 2.63290 1.92906 2.68992 2.63193 1.92894 2.67589 2.85602 2.68246 2.67201 2.85982 2.68213 2.70697 2.68368 2.70765 2.68382 2.66989 2.87250 2.67001 2.87234 2.07306 2.66927 2.07337 2.66190 2.06838 2.66506 2.06136 2.66507 2.06157 2.06891 2.66020 2.06780 2.66022 2.06786 2.09531 2.09572 2.08200 2.08201 2.09509 2.09494 2.65555 2.06643 2.65525 2.06632 2.24640 2.00938 2.02669 2.24603 2.00737 2.02974 2.02718 2.07931 2.17630 2.17206 2.07583 2.03511 2.04680 2.13580 2.10059 2.04571 2.13664 2.10083 2.07056 2.11970 2.09292 2.07007 2.11966 2.09345 2.11508 2.01333 2.15415 2.15804 2.10858 2.01639 2.15907 2.10784 2.01624 2.09476 2.12022 2.06725 2.10086 2.05847 2.12371 2.09799 2.08000 2.10518 2.09792 2.08022 2.10505 2.10025 2.09108 2.09179 2.09764 2.09054 2.09501 2.09773 2.08981 2.09565 1.95812 1.95551 1.93225 1.88463 1.86401 1.86441 1.93240 1.95820 1.95789 1.86382 1.86422 1.88222 2.07803 2.09827 2.10688 2.07793 2.09822 2.10703 2.07556 2.08606 2.12156 2.07651 2.08478 2.12189 3.12855 -0.01591 0.02968 -3.11477 -0.05252 3.10915 3.04599 -0.07552 -3.13220 0.00695 0.02034 -3.12369 -0.04319 3.10743 3.08733 -0.04523 3.13939 0.03455 0.02669 -3.07814 -0.25875 2.86337 2.85214 -0.30892 -0.01604 3.07791 -3.12608 -0.03213 -3.13997 -0.03817 -0.01966 3.08214 2.94577 -0.20456 -0.17499 2.95786 0.00195 -3.12205 3.12392 -0.00008 3.13910 0.00058 0.00030 -3.13821 -3.13689 0.00843 0.00175 -3.13611 3.13838 -0.00005 -0.00083 -3.13925 -3.13705 0.00458 0.00203 -3.13953 -0.00139 3.14142 3.13718 -0.00319 -1.06212 1.06123 3.14054 2.08258 -2.07725 0.00206 -0.00067 -3.14150 3.13780 -0.00302 -3.13960 -1.05916 1.06285 0.00520 2.08564 -2.07554 -0.00121 3.12850 -3.09660 0.03311 0.00835 -3.12136 3.13168 0.00197 -0.00270 3.13990 3.13512 -0.00547 -0.00169 3.14027 3.13987 -0.00136 -3.14149 0.00043 -0.00111 3.14081 -3.14088 0.00101 -0.00006 -3.14135 -3.13964 0.00163 0.00095 -3.14098 -3.14111 0.00018 0.00011 3.14140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.006100 0.001158 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.866196e-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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 24 25 25 26 26 27 28 14 15 9 14 30 10 15 31 13 14 16 13 15 17 11 18 12 19 21 23 22 24 29 20 32 20 33 25 34 26 35 36 27 37 28 38 39 40 41 42 43 44 27 45 28 46 1.8249 1.8258 1.2718 1.2708 1.4243 1.3933 1.0208 1.4234 1.3928 1.0208 1.416 1.5113 1.4195 1.414 1.5133 1.4193 1.4325 1.4201 1.4328 1.4202 1.4128 1.5201 1.4129 1.52 1.097 1.4125 1.0972 1.4086 1.0945 1.4103 1.0908 1.4103 1.0909 1.0948 1.4077 1.0942 1.4077 1.0943 1.1088 1.109 1.1017 1.1017 1.1087 1.1086 1.4052 1.0935 1.4051 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 14 10 10 15 13 13 14 13 13 15 5 5 11 6 6 12 9 9 21 10 10 22 7 7 8 3 3 5 4 4 6 7 7 20 8 8 20 9 9 25 10 10 26 16 16 17 11 11 27 12 12 28 11 11 11 39 39 40 12 12 12 42 42 43 18 18 27 19 19 28 1 1 21 2 2 22 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 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 14 30 30 15 31 31 14 16 16 15 17 17 11 18 18 12 19 19 21 23 23 22 24 24 8 29 29 5 7 7 6 8 8 20 32 32 20 33 33 25 34 34 26 35 35 17 36 36 27 37 37 28 38 38 39 40 41 40 41 41 42 43 44 43 44 44 27 45 45 28 46 46 21 25 25 22 26 26 128.7098 115.1266 116.1225 128.6894 115.0146 116.2932 116.1473 119.1336 124.6963 124.4453 118.9377 116.6064 117.2727 122.3725 120.3546 117.2108 122.4206 120.3684 118.6345 121.4492 119.916 118.6068 121.4474 119.9456 121.1858 115.358 123.4202 123.644 120.8096 115.5364 123.7061 120.7703 115.5216 120.0223 121.4843 118.4389 120.3692 117.943 121.6798 120.2061 119.1749 120.6187 120.2019 119.1878 120.6103 120.3359 119.809 119.8517 120.1851 119.7794 120.0355 120.1903 119.7375 120.0721 112.1884 112.0452 110.71 107.9822 106.8036 106.8191 110.718 112.1952 112.1793 106.7907 106.811 107.844 119.0622 120.2221 120.7157 119.0563 120.2193 120.7245 118.9202 119.5225 121.5573 118.9748 119.449 121.5763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 30 30 9 9 30 30 15 15 31 31 10 10 31 31 14 14 16 16 13 13 16 16 13 13 14 14 15 15 17 17 13 13 17 17 13 13 15 15 5 5 18 18 5 5 11 11 6 6 19 19 6 6 12 12 9 9 23 23 9 9 9 21 21 21 10 10 24 24 10 10 10 22 22 22 7 7 32 32 8 8 33 33 9 9 34 34 10 10 35 35 11 11 37 37 12 12 38 38 18 18 45 45 19 19 46 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 11 11 11 11 18 18 18 18 12 12 12 12 19 19 19 19 21 21 21 21 23 23 23 23 23 23 22 22 22 22 24 24 24 24 24 24 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 11 18 11 18 3 7 3 7 12 19 12 19 4 8 4 8 8 29 8 29 3 5 3 5 20 32 20 32 7 29 7 29 4 6 4 6 20 33 20 33 21 23 21 23 25 34 25 34 22 24 22 24 26 35 26 35 27 37 27 37 39 40 41 39 40 41 28 38 28 38 42 43 44 42 43 44 17 36 17 36 16 36 16 36 27 45 27 45 28 46 28 46 1 25 1 25 2 26 2 26 1 21 1 21 2 22 2 179.2286 -0.9392 1.674 -178.4939 -2.9954 178.1536 174.5388 -4.3122 -179.4901 0.3611 1.1467 -179.002 -2.4739 178.0444 176.8823 -2.5993 179.8729 1.9815 1.5283 -176.3631 -14.7867 164.0996 163.4545 -17.6592 -0.9153 176.358 -179.1079 -1.8345 -179.9057 -2.1887 -1.1296 176.5874 168.7354 -11.7665 -10.0666 169.4315 0.1172 -178.8737 178.9883 -0.0026 179.8548 0.0265 0.0191 -179.8092 -179.7295 0.4888 0.0976 -179.6841 179.8065 -0.0118 -0.048 -179.8663 -179.7307 0.2752 0.116 -179.8781 -0.079 179.9899 179.752 -0.1791 -60.8817 60.7778 179.9106 119.2921 -119.0484 0.0844 -0.0377 -179.9936 179.7834 -0.1725 -179.8836 -60.6823 60.8999 0.3005 119.5019 -118.916 -0.0711 179.2477 -177.4268 1.892 0.4756 -178.8429 179.4281 0.1096 -0.1526 179.9046 179.6259 -0.3169 -0.0963 179.9231 179.8977 -0.0829 -179.995 0.0235 -0.0641 179.9544 -179.9589 0.0575 -0.0031 -179.9867 -179.888 0.0934 0.0545 -179.9641 -179.9734 0.0101 0.0071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.1535999999997 AuxInfo=1/0/N:23,24,20,16,17,25,26,18,19,21,22,13,11,12,7,8,27,28,9,10,14,15,1,2,5,6,3,4/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:46ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s9;s10;s7s8;s3s5s7;s4s6s8;s7;s8;s9;s10;s16s17;s11;s12;s11;s12;s18;s19;s1s21s25;s2s22s26;s13;s5;s6;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 16.303197 0.000000 6.770799 11.084814 0.000000 12.688863 6.771196 6.245514 0.000000 5.939522 11.771451 2.312435 7.014065 0.000000 11.521396 5.939956 5.728055 2.312375 6.164358 0.000000 8.280229 10.214450 2.395339 4.704700 2.429704 4.346967 0.000000 10.524628 8.283542 4.355486 2.391996 4.705550 2.434298 2.416313 0.000000 4.506116 12.752318 2.927431 8.343923 1.433603 7.370562 3.812584 6.084729 0.000000 12.596540 4.506395 6.937912 2.927212 7.477289 1.433758 5.750850 3.816333 8.610701 0.000000 3.997907 13.542939 4.332726 9.360319 2.456606 8.242271 4.862056 7.039991 1.423203 9.462080 0.000000 12.581585 3.998092 7.503272 4.334020 7.870002 2.456429 6.496398 4.867510 8.867402 1.423364 9.596401 0.000000 9.210685 8.843408 3.015101 3.508235 3.526318 3.015735 1.401041 1.398781 4.836210 4.395331 5.896166 5.215703 0.000000 6.878399 10.983383 1.213754 5.952400 1.409089 5.344898 1.502477 3.780045 2.533841 6.661987 3.790697 7.223881 2.492198 0.000000 11.645051 6.878194 5.414554 1.214317 5.994629 1.408154 3.808022 1.502983 7.311064 2.533000 8.276563 3.790377 2.532106 5.023388 0.000000 8.848781 10.998603 3.492341 5.037318 3.029744 5.062139 1.400741 2.797626 4.405906 6.493546 5.243835 7.337825 2.432799 2.529815 4.299496 0.000000 10.983088 9.228729 5.046659 2.985865 5.045751 3.552666 2.795085 1.402835 6.477733 4.859312 7.313512 5.940594 2.431252 4.296912 2.491755 2.422947 0.000000 3.988870 13.109449 2.789005 8.829888 2.474238 7.933987 4.475015 6.727385 1.405889 9.105724 2.451974 9.369106 5.380220 2.994536 7.862862 5.235984 7.260888 0.000000 13.782170 3.989068 7.808309 2.787238 8.561965 2.474806 6.624535 4.476486 9.739601 1.405812 10.668571 2.451980 5.245338 7.618783 2.993699 7.267713 5.377232 10.168502 0.000000 10.214775 10.549982 4.695920 4.328133 4.353740 4.738046 2.420694 2.423067 5.755396 6.114463 6.513530 7.094414 2.806025 3.807321 3.782684 1.398048 1.397520 6.615207 6.729114 0.000000 2.693714 14.592563 5.275895 10.653206 3.731816 9.477533 6.161214 8.366608 2.430179 10.644541 1.399057 10.694711 7.167588 4.959726 9.567387 6.584379 8.687940 2.804981 11.867689 7.881663 0.000000 13.761115 2.693932 8.781160 5.277000 9.233605 3.731763 7.868499 6.166017 10.188092 2.430296 10.907725 1.399016 6.562105 8.571756 4.959384 8.710591 7.206034 10.634128 2.804988 8.415094 11.961922 0.000000 5.183299 13.454631 5.145031 9.278200 2.902340 8.119988 4.974544 6.923649 2.552739 9.350956 1.494994 9.461616 5.990373 4.301044 8.174669 5.094004 7.013921 3.834646 10.588208 6.178984 2.495507 10.785511 0.000000 11.494185 5.183415 7.049368 5.147263 7.106210 2.901776 6.144680 4.981698 7.979154 2.552844 8.563279 1.494946 5.043557 6.686304 4.300999 7.047619 6.058181 8.547825 3.834611 7.006305 9.600290 2.495408 8.387558 0.000000 2.696233 14.192237 4.115946 10.192557 3.749214 9.212144 5.864622 8.107355 2.431210 10.330407 2.827625 10.491996 6.753290 4.389039 9.213819 6.580164 8.644411 1.395412 11.422013 7.966494 2.438619 11.713694 4.322364 9.586636 0.000000 14.860673 2.696337 9.042628 4.114971 9.827311 3.749744 7.975074 5.866402 10.951812 2.431266 11.856960 2.827645 6.587507 8.906053 4.388487 8.652519 6.753377 11.341196 1.395494 8.112015 13.015553 2.438620 11.780975 4.322335 12.549143 0.000000 1.725327 14.881948 5.172848 11.009277 4.214248 9.895005 6.563027 8.816342 2.780795 11.022636 2.418699 11.089940 7.516821 5.181684 9.967078 7.138341 9.257910 2.401944 12.195294 8.501672 1.396424 12.320500 3.780909 10.055202 1.393886 13.318768 0.000000 14.832836 1.725658 9.458126 5.172899 10.105940 4.214352 8.499902 6.566175 11.133800 2.780743 11.945339 2.418594 7.131365 9.308142 5.181099 9.273229 7.535991 11.533257 2.401828 8.842683 13.039328 1.396414 11.850021 3.780771 12.664057 1.393751 13.357439 0.000000 9.027269 8.361827 2.857290 3.750727 3.765078 2.882134 2.163507 2.173155 4.885622 4.091477 6.011981 4.770263 1.093517 2.681019 2.766418 3.419935 3.426569 5.230066 4.999778 3.898815 7.179416 6.070891 6.281486 4.565689 6.543806 6.254307 7.390365 6.690110 0.000000 6.438425 11.759683 3.196609 6.972401 1.022263 6.086488 2.526189 4.595793 2.091839 7.424436 2.581722 7.801815 3.626791 2.094726 5.926958 2.783568 4.745720 3.361581 8.541473 3.977188 3.973557 9.184567 2.451033 6.997709 4.521025 9.817642 4.739827 10.082667 4.057799 0.000000 10.706648 6.437725 5.296376 3.196958 5.480008 1.022115 3.962548 2.534352 6.627943 2.091290 7.414595 2.579830 2.754651 4.823771 2.094500 4.773700 3.672323 7.257822 3.361876 4.652266 8.630823 3.971949 7.262578 2.447991 8.497577 4.520982 9.097174 4.738855 2.563326 5.366794 0.000000 8.365456 12.071035 3.711014 6.103135 2.900857 6.131314 2.167323 3.888916 4.104416 7.564679 4.821062 8.363130 3.422054 2.751716 5.390452 1.091421 3.410842 4.972541 8.358340 2.160484 6.109275 9.746058 4.664799 7.983707 6.231503 9.742118 6.696398 10.345384 4.320063 2.617164 5.786474 0.000000 12.055643 9.046514 6.115784 2.815198 6.116161 3.794022 3.888713 2.164915 7.549656 4.911745 8.337874 6.068094 3.418818 5.390279 2.678720 3.416499 1.093733 8.353508 5.218723 2.167268 9.722359 7.227794 7.947097 6.368866 9.735741 6.536929 10.330376 7.411416 4.326616 5.758684 4.107660 4.316829 0.000000 4.852400 12.654837 2.058697 8.273149 2.718607 7.536195 4.165686 6.320052 2.177990 8.682439 3.450438 9.040357 4.951562 2.678426 7.387083 5.053856 6.942574 1.098318 9.649746 6.399948 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10.203225 3.419928 13.779059 2.158651 13.747878 8.085568 4.683320 9.353454 6.831943 10.428189 4.993885 12.834447 9.043780 0.000000 13.926940 2.831821 9.377581 6.323021 9.722688 4.617357 8.570547 7.031703 10.580274 3.426113 11.211824 2.164457 7.319658 9.167541 5.919679 9.454730 8.082725 11.023476 3.895611 9.233479 12.195330 1.090792 11.076687 2.700527 12.022728 3.419906 12.559807 2.158699 6.776407 9.665415 4.681274 10.457247 8.147994 10.734051 4.993850 10.096076 12.800796 0.000000 5.873586 12.508133 5.100594 8.649011 2.894205 7.320297 4.670329 6.357185 2.883962 8.493719 2.159674 8.523380 5.491246 4.178964 7.504142 4.903622 6.533857 4.206573 9.771566 5.872337 3.236234 9.827303 1.099274 7.402895 4.845635 10.922129 4.437931 10.927149 5.744019 2.299802 6.418505 4.697360 7.433468 4.985370 9.974626 6.369962 3.472100 10.084065 0.000000 5.853343 13.703035 5.198411 9.072964 2.925648 8.151584 4.727382 6.689468 2.901672 9.456396 2.159180 9.708793 5.872606 4.248254 8.035802 4.555740 6.573052 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1.093506 12.932547 2.177213 12.709332 7.005313 5.499319 8.624502 7.275354 10.579614 2.516304 12.253611 9.638593 4.341861 11.492686 5.981761 5.975067 5.936495 9.186360 8.610497 8.234806 0.000000 16.504181 2.934272 9.582498 4.673512 11.166850 4.663735 8.908651 6.657387 12.339700 3.445997 13.572855 3.947528 7.512625 9.852699 5.145406 9.495035 7.440112 12.441079 2.176433 8.837256 14.763160 3.445465 13.747707 5.467386 13.739460 1.093449 14.827185 2.177116 7.307337 11.387068 5.497738 10.588791 7.068064 11.593622 2.516147 9.527433 15.714032 4.342196 13.243943 13.493587 14.821975 5.937161 5.981580 5.977751 13.965015 0.000000 0.3063653 0.0437128 0.0385036 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= 292 293 293 295 295 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 22578 NPrTT= 114166 LenC2= 16234 LenP2D= 48899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 5.17D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 290 290 290 290 291 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2027.08596949365 -2026.98756538927 0.098404104379 -2027.39358815933 -0.406022770065 -2027.51139489976 -0.117806740430 -2027.61802906913 -0.106634169367 -2027.62247565763 -0.004446588500 -2027.62343991618 -0.000964258548 -2027.62360330149 -0.000163385312 -2027.62361438949 -0.000011088001 -2027.62364204376 -0.000027654266 -2027.62365251096 -0.000010467204 -2027.62364452003 0.000007990927 -2027.62365429316 -0.000009773122 -2027.62365463255 -0.000000339391 -2027.62365463413 -0.000000001583 -2027.62365463421 -0.000000000084 -2027.62365463422 -0.000000000007 -2027.62365463420 0.000000000025 -2027.62365463 18 2.020973883863e+03 -9.800856370789e+03 3.234189814041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 402653184 MDV= 402427083 LenX= 402427083 LenY= 402316418 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. -8.47166391e-01 -3.50511016e-01 2.37035324e+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 46 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.039037387 -0.024526048 -0.009757558 0.041235582 -0.020441328 -0.009830001 -0.001124223 -0.002937712 -0.074081930 0.043751728 0.056315806 -0.017972917 -0.007214506 -0.002320165 -0.000799259 0.005652253 -0.003986968 -0.003536607 -0.008261704 -0.006327754 -0.004906495 0.010613865 -0.002500392 -0.002072101 0.009918841 0.006602146 0.005284970 -0.012687377 0.003138512 0.003116180 0.000757945 0.000298222 -0.000459787 -0.000257992 0.000931224 0.000188874 0.002113478 -0.005673673 -0.003802496 -0.000048765 0.000698065 0.072156876 -0.040672963 -0.056214306 0.019360569 -0.008840453 0.000435236 0.004961364 0.005795626 0.007849177 0.004874705 0.005884663 0.006440091 -0.016022276 0.002219890 0.017653809 -0.004504897 0.000537411 0.009103214 0.007289343 -0.000584025 -0.000575994 0.001550526 -0.000279551 -0.001670644 0.000412779 0.001651955 -0.000602970 0.010135295 -0.006522215 -0.007231196 0.003465043 -0.000427550 0.000182937 -0.004461338 0.002496773 0.003280676 -0.001422907 0.017950306 0.011312645 0.004017383 -0.018674094 0.009707350 0.004343413 -0.000445637 -0.000884089 -0.001337169 0.002852559 0.001184466 -0.001398116 -0.001359978 0.002956801 0.000557708 -0.003112582 0.000607963 0.000340766 0.001097987 -0.000012344 -0.000462189 -0.002402376 -0.002559976 0.005798726 -0.000537843 -0.006611512 0.001594366 -0.000500105 0.002210890 0.001944926 -0.000900650 -0.000831282 0.001922478 -0.000086315 -0.002228590 0.000483826 0.006223679 -0.000317291 0.001636317 0.002070329 0.005783251 0.002807084 -0.001693662 -0.000853708 -0.001057025 0.002067057 -0.000344576 -0.000637007 -0.003845462 0.002015193 0.004819009 -0.006160754 0.000541748 -0.002074402 -0.000937207 -0.000334471 -0.001706469 0.001723452 0.000737563 -0.000759580 0.074081930 0.014513287 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2027.65272859503 -2027.65276103146 -0.000032436432 -2027.65276100016 0.000000031299 -2027.65276109617 -0.000000096004 -2027.65276115466 -0.000000058497 -2027.65276115782 -0.000000003160 -2027.65276115785 -0.000000000025 -2027.65276115795 -0.000000000102 -2027.65276116 8 2.019570383090e+03 -9.735805808972e+03 3.202397546921e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 402653184 MDV= 402427083 LenX= 402427083 LenY= 402316418 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.706277 -100.700586 -18.759565 -18.752230 -14.065988 -14.058307 -10.030676 -10.023587 -9.973014 -9.971833 -9.965922 -9.965555 -9.952133 -9.948320 -9.947670 -9.944518 -9.941479 -9.938559 -9.937252 -9.934204 -9.929153 -9.926254 -9.926128 -9.922394 -9.919798 -9.919753 -9.916322 -9.913036 -9.185284 -9.179600 -7.011027 -7.005320 -6.997316 -6.996999 -6.991644 -6.991333 -0.973231 -0.966247 -0.887567 -0.880345 -0.817260 -0.812832 -0.807710 -0.771040 -0.764329 -0.727969 -0.723994 -0.716579 -0.716445 -0.683578 -0.676615 -0.653180 -0.645350 -0.612681 -0.609349 -0.581826 -0.580050 -0.558834 -0.549258 -0.537153 -0.531151 -0.523012 -0.503575 -0.490737 -0.464006 -0.448162 -0.441787 -0.433383 -0.431906 -0.428872 -0.425340 -0.416247 -0.412736 -0.408429 -0.403082 -0.397330 -0.396183 -0.392066 -0.388487 -0.385414 -0.377358 -0.376207 -0.372386 -0.367649 -0.357797 -0.348940 -0.346565 -0.341943 -0.340631 -0.333927 -0.332925 -0.330641 -0.323680 -0.311425 -0.303851 -0.272571 -0.268972 -0.266990 -0.263034 -0.259689 -0.255353 -0.243057 -0.236160 -0.229537 -0.221162 -0.208489 -0.201766 -0.106566 -0.094353 -0.056115 -0.052057 -0.049252 -0.043865 -0.018754 -0.016752 -0.013102 0.014666 0.018181 0.031216 0.080321 0.084316 0.086676 0.089451 0.095176 0.097081 0.097795 0.106769 0.107736 0.121377 0.124621 0.127895 0.132290 0.136008 0.136610 0.140876 0.147965 0.153372 0.156706 0.159967 0.162941 0.165855 0.170731 0.173715 0.178026 0.186375 0.209915 0.214850 0.219103 0.223667 0.230035 0.233478 0.236275 0.239206 0.239308 0.244710 0.249219 0.255714 0.258647 0.266850 0.272241 0.275751 0.278964 0.281698 0.286654 0.288336 0.294118 0.296101 0.302129 0.309032 0.321913 0.324686 0.329542 0.331629 0.333983 0.341766 0.342457 0.347727 0.351497 0.354237 0.356754 0.358737 0.362629 0.364064 0.366441 0.368142 0.368813 0.370765 0.374974 0.380288 0.383311 0.387684 0.390998 0.393371 0.395057 0.398044 0.400859 0.405947 0.416391 0.427863 0.431302 0.437615 0.441927 0.460751 0.466016 0.470945 0.475571 0.483413 0.485679 0.494450 0.502917 0.504779 0.510377 0.515608 0.527591 0.536547 0.543667 0.550915 0.561135 0.575372 0.585791 0.596755 0.599874 0.605260 0.608248 0.609459 0.614082 0.622106 0.631336 0.640958 0.646618 0.669668 0.686748 0.692009 0.695746 0.705869 0.725051 0.731602 0.740185 0.747412 0.759074 0.770421 0.776250 0.784939 0.789828 0.798974 0.838676 0.842772 0.852484 0.860608 0.880302 0.899860 0.907447 0.910957 0.924875 0.930910 0.940091 0.950019 0.957681 0.962762 0.993311 0.995965 1.004756 1.008635 1.022155 1.031864 1.037732 1.050700 1.053020 1.055486 1.071052 1.080613 1.085792 1.090564 1.101595 1.118451 1.144729 1.150938 1.163966 1.179299 1.198128 1.211575 1.238698 1.250509 1.271158 1.289205 1.334096 1.350273 1.368812 1.379318 1.399520 1.425587 1.433924 1.454058 1.475885 1.708532 1.729008 5.872206 5.877834 5.904827 5.906792 5.910444 5.912490 8.810245 8.815610 22.249425 22.284107 22.317204 22.485402 22.496717 22.514729 22.520986 22.567041 22.573505 22.584452 22.586922 22.609845 22.618982 22.640440 22.647294 22.665936 22.690224 22.694652 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74383 1.22402 0.97460 1.01034 1.08773 0.92848 1.78848 1.79703 1.80204 0.22846 0.22803 0.22762 0.74116 0.84751 0.91156 0.69527 0.86551 0.95914 0.74383 1.22402 0.97458 1.01037 1.08732 0.92850 1.78631 1.80029 1.80097 0.22861 0.22759 0.22797 0.71384 0.89103 0.89509 0.65330 0.91957 0.95163 1.13251 0.85920 0.97079 0.86970 1.27098 1.07630 1.03191 0.43473 0.32122 0.30516 1.13251 0.85919 0.97161 0.86712 1.20173 1.12611 1.05056 0.34681 0.32159 0.38868 1.15912 0.83111 0.82029 0.76419 0.98604 1.07188 1.06630 0.13930 0.34277 0.30275 1.15912 0.83110 0.81996 0.76761 0.98812 1.00707 1.12975 0.18874 0.16247 0.43259 1.17435 0.81382 0.75061 0.48840 0.91371 0.87375 0.81869 -0.13613 -0.06440 0.12955 1.17436 0.81383 0.75166 0.49027 0.89620 0.88822 0.81984 -0.08097 -0.10714 0.09535 1.17436 0.81401 0.76039 0.35264 0.83598 0.85274 0.88895 -0.08434 0.04649 0.02472 1.17436 0.81401 0.76045 0.35300 0.83444 0.91384 0.82947 -0.07935 -0.09605 0.15790 1.17436 0.81396 0.75125 0.40039 0.89892 0.84602 0.84272 -0.12366 0.06998 0.03667 1.17436 0.81395 0.75140 0.40269 0.90373 0.87961 0.80333 -0.05547 -0.12603 0.16795 1.17435 0.81384 0.74714 0.62114 0.91732 0.89210 0.80794 0.09088 0.18320 0.19461 1.17450 0.81394 0.78516 0.25996 0.85328 0.83712 0.80488 0.12260 0.10964 0.11213 1.17450 0.81395 0.78631 0.25124 0.90967 0.82407 0.76235 0.07073 0.11228 0.17164 1.17439 0.81400 0.75171 0.56601 0.93667 0.87725 0.79504 0.16642 0.06344 0.19801 1.17441 0.81398 0.75708 0.57441 0.94526 0.87838 0.77804 0.08723 0.15107 0.18474 1.17435 0.81405 0.75375 0.54691 0.95012 0.82835 0.84662 0.12989 0.12055 0.16106 1.17435 0.81405 0.75372 0.54698 0.89027 0.94443 0.79028 -0.00303 0.19012 0.22390 1.17440 0.81410 0.75435 0.53751 0.91604 0.89279 0.80084 -0.02780 0.16203 0.21582 1.17436 0.81402 0.75118 0.53777 0.92668 0.84287 0.85495 0.17479 0.12265 0.16254 1.17436 0.81402 0.75111 0.53760 0.89646 0.92280 0.80543 0.01529 0.21307 0.23325 1.17418 0.81429 0.72028 0.74868 0.94021 0.89817 0.89650 0.29618 0.18056 0.17688 1.17418 0.81429 0.72013 0.75023 0.89679 0.91444 0.92509 0.19263 0.23677 0.21739 1.17437 0.81406 0.75188 0.54327 0.88780 0.86578 0.86530 -0.04277 0.19508 0.17539 1.17437 0.81407 0.75175 0.54246 0.94079 0.88996 0.78857 0.12566 0.01315 0.19075 1.17449 0.81398 0.74904 0.64678 0.80518 0.83978 0.89167 -0.01681 0.10394 0.10604 1.17449 0.81398 0.74904 0.64674 0.78606 0.91375 0.83636 -0.03611 0.01596 0.21224 0.51097 0.24225 0.49826 0.16343 0.49793 0.15714 0.51749 0.27219 0.50766 0.20632 0.50387 0.18107 0.50377 0.18125 0.51466 0.24729 0.51247 0.22925 0.51254 0.22949 0.50705 0.25888 0.50692 0.26295 0.50975 0.23666 0.50985 0.23980 0.50698 0.25993 0.50619 0.25446 0.51103 0.23175 0.51123 0.23265 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl Cl O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.060821 -0.064814 -0.272489 -0.265908 -0.483766 -0.486518 0.237656 0.258380 0.334067 0.337934 0.289377 0.284487 -0.442520 0.126798 0.123266 -0.342940 -0.344590 -0.325665 -0.325068 -0.240072 -0.361825 -0.363393 -0.845935 -0.841945 -0.230179 -0.231526 -0.114095 -0.112503 0.246780 0.338307 0.344933 0.210322 0.286022 0.315061 0.314979 0.238053 0.258275 0.257974 0.234065 0.230121 0.253588 0.250346 0.233091 0.239352 0.257218 0.256121 0.00000 -1.64366748e+00 6.35022020e-01 1.30661183e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1778 1.6141 3.3211 5.5757 -215.9387 -174.9933 -175.8457 -20.1359 -12.3040 7.7540 -27.0128 13.9326 13.0802 -20.1359 -12.3040 7.7540 -256.9915 195.3592 60.6729 -15.7844 210.4384 138.1260 -72.8496 67.6207 18.8481 -20.5976 -31640.3293 -3543.3413 -1354.6108 -853.8958 843.6958 -935.7243 -645.8626 1055.2982 -769.4579 -5689.6888 -5040.4052 -760.4834 -286.4095 321.8598 -230.2953 0 -2027.6527612 7.685E-9 5.799E-6 -20.0833575,10.358528,9.7248294,-14.9705737,-9.1476922,5.7649264 C01 [X(C22H18Cl2N2O2)] -1.6436675 0.635022 1.3066118 @ 0.000005294 0.000004343 -0.000001581 -0.000006282 0.000005022 -0.000000658 -0.000000427 0.000008532 0.000007721 -0.000004835 -0.000010094 0.000000643 -0.000004295 -0.000004646 0.000008715 0.000007038 -0.000004997 0.000006132 -0.000009610 0.000012344 0.000006067 -0.000011617 -0.000010969 -0.000005724 0.000000461 0.000005356 -0.000004661 -0.000005474 0.000007811 -0.000009264 -0.000004192 0.000001612 -0.000000474 -0.000000537 -0.000000536 -0.000006614 0.000023098 0.000003917 0.000003537 0.000000022 -0.000005491 -0.000014728 0.000013782 0.000007623 -0.000002891 -0.000007306 -0.000013217 -0.000003741 -0.000007596 0.000005146 0.000007081 0.000001064 -0.000008272 0.000002105 -0.000002016 -0.000002619 0.000008996 0.000013842 0.000002440 0.000003720 0.000004971 0.000002357 -0.000004230 -0.000002259 0.000006474 0.000000535 -0.000005048 0.000003282 -0.000004820 0.000002158 0.000000340 -0.000008763 0.000001312 0.000007343 0.000000347 -0.000006394 0.000002127 -0.000000123 -0.000011268 -0.000005585 -0.000005150 0.000011853 -0.000004161 -0.000007499 -0.000003493 -0.000001271 0.000001675 0.000006647 -0.000001350 0.000006739 -0.000001776 0.000000880 0.000004477 -0.000002130 -0.000005204 0.000003116 -0.000000667 -0.000002521 0.000004982 -0.000001796 0.000003215 -0.000003073 0.000000327 0.000002688 -0.000001147 0.000000718 -0.000003103 0.000006183 -0.000000170 -0.000001754 0.000000415 -0.000000312 0.000001097 -0.000004514 0.000001727 0.000000810 0.000005318 0.000002140 -0.000007061 -0.000000617 0.000003804 -0.000010091 0.000007501 0.000000386 0.000002143 -0.000001973 -0.000002612 -0.000000675 -0.000002787 0.000000421 0.000004424 0.000000224 0.000000348 0.000000977 -0.000002504 0.000000699 0.000001312 0.000001307 395.1535999999997 AuxInfo=1/0/N:23,24,20,16,17,25,26,18,19,21,22,13,11,12,7,8,27,28,9,10,14,15,1,2,5,6,3,4/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:46ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s9;s10;s7s8;s3s5s7;s4s6s8;s7;s8;s9;s10;s16s17;s11;s12;s11;s12;s18;s19;s1s21s25;s2s22s26;s13;s5;s6;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000295315 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C22H18Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 395.1535999999997 0 1 AuxInfo=1/0/N:23,24,20,16,17,25,26,18,19,21,22,13,11,12,7,8,27,28,9,10,14,15,1,2,5,6,3,4/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:46ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s9;s10;s7s8;s3s5s7;s4s6s8;s7;s8;s9;s10;s16s17;s11;s12;s11;s12;s18;s19;s1s21s25;s2s22s26;s13;s5;s6;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8810.inp" -scrdir="/scratch/" chk=000295315-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000295315 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000129 0.000040 0.095366 0.025096 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.503887e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2486.1851207762 332 768 332 107 107 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.1535999999997 AuxInfo=1/0/N:23,24,20,16,17,25,26,18,19,21,22,13,11,12,7,8,27,28,9,10,14,15,1,2,5,6,3,4/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:46ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s9;s10;s7s8;s3s5s7;s4s6s8;s7;s8;s9;s10;s16s17;s11;s12;s11;s12;s18;s19;s1s21s25;s2s22s26;s13;s5;s6;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 16.933698 0.000000 6.997494 10.360526 0.000000 13.220389 6.997774 6.418910 0.000000 6.055597 12.273163 2.349919 7.329072 0.000000 11.952131 6.055406 5.035265 2.349237 6.512051 0.000000 8.446791 10.324874 2.422951 4.883873 2.457802 4.337021 0.000000 10.838956 8.447857 4.218002 2.423364 4.907108 2.458901 2.465350 0.000000 4.632235 13.238258 2.989597 8.682222 1.424289 7.687464 3.839493 6.270200 0.000000 13.069104 4.632906 6.190582 2.988595 7.841790 1.423448 5.738865 3.839818 8.953318 0.000000 4.116772 14.562197 4.398705 9.725450 2.439334 8.909880 4.861306 7.303205 1.432466 10.214576 0.000000 12.927558 4.118278 6.285390 4.398264 8.174767 2.438118 6.356096 4.860593 9.125616 1.432822 10.444807 0.000000 9.502631 8.919981 2.808908 3.718853 3.708810 2.925142 1.416008 1.413976 5.000545 4.325683 6.140833 4.997411 0.000000 7.040870 10.930315 1.271816 6.189469 1.393255 5.209183 1.511347 3.808648 2.540029 6.516117 3.779626 6.845304 2.485042 0.000000 12.065566 7.040229 5.216254 1.270757 6.276739 1.392761 3.881706 1.513336 7.585723 2.538608 8.694192 3.778090 2.590398 5.073609 0.000000 8.934988 11.208467 3.718186 5.076285 2.944937 5.154941 1.419505 2.839619 4.343501 6.576301 5.025039 7.391826 2.444838 2.596452 4.350630 0.000000 11.207334 9.519884 5.064331 2.812297 5.153437 3.726022 2.834223 1.419311 6.575500 5.016966 7.396523 6.161310 2.440463 4.342579 2.495704 2.447298 0.000000 4.110170 13.051728 2.889746 9.174959 2.492265 7.878019 4.549974 6.838914 1.420142 9.021312 2.474840 8.989422 5.462923 3.058088 8.001682 5.350579 7.381689 0.000000 14.395100 4.110199 7.461037 2.889324 8.992167 2.492171 6.744685 4.551627 10.174848 1.420220 11.398412 2.475389 5.343873 7.685085 3.057533 7.387787 5.474571 10.321289 0.000000 10.339295 10.841685 4.864441 4.217669 4.348600 4.905910 2.452877 2.453609 5.751762 6.269783 6.385270 7.303594 2.815719 3.872751 3.806313 1.412513 1.408621 6.743052 6.839044 0.000000 2.792209 15.589536 5.370118 11.053713 3.729565 10.106758 6.185316 8.631405 2.447002 11.364011 1.412842 11.479174 7.411854 4.977882 9.985601 6.424179 8.787328 2.827236 12.597734 7.792470 0.000000 14.151434 2.793803 7.622443 5.369833 9.567410 3.728335 7.765558 6.184860 10.481504 2.447011 11.812515 1.412904 6.399686 8.237231 4.976367 8.783453 7.431886 10.275276 2.827359 8.632651 12.812316 0.000000 5.323550 14.993572 5.184960 9.612342 2.878361 9.132564 4.919564 7.242126 2.575787 10.502174 1.520064 10.908704 6.289685 4.250820 8.707838 4.662083 7.052588 3.876101 11.577992 5.874534 2.539463 12.306689 0.000000 11.625877 5.325589 5.276595 5.183938 7.288666 2.876880 5.826912 4.917256 8.080157 2.575998 9.423202 1.519979 4.622556 6.004846 4.248743 7.041314 6.312532 7.800628 3.876464 7.241607 10.354531 2.539819 10.036758 0.000000 2.798605 14.201991 4.241171 10.578020 3.772266 9.219859 5.949937 8.247956 2.453771 10.315672 2.853625 10.186371 6.868766 4.465693 9.395786 6.683305 8.777047 1.410289 11.641742 8.088342 2.454989 11.424558 4.373598 8.919057 0.000000 15.493499 2.798273 8.612272 4.241245 10.270620 3.771857 8.086657 5.951381 11.400701 2.453792 12.657753 2.854095 6.675115 8.943864 4.465074 8.782198 6.881453 11.450790 1.410295 8.249038 13.816170 2.455088 12.899760 4.373989 12.730089 0.000000 1.824874 15.413090 5.294885 11.422046 4.230992 10.231182 6.626861 9.030172 2.807394 11.397135 2.444952 11.352276 7.708950 5.238915 10.282757 7.120672 9.382549 2.426727 12.695223 8.527199 1.407717 12.625915 3.835375 10.120245 1.405250 13.837103 0.000000 15.363899 1.825786 8.663992 5.294653 10.508046 4.229868 8.512417 6.627113 11.520090 2.807144 12.827409 2.445079 7.104201 9.166974 5.237569 9.382897 7.725492 11.412242 2.426523 9.031466 13.896181 1.407728 13.213560 3.835644 12.614098 1.405092 13.787771 0.000000 9.314037 8.381250 2.374974 4.137203 3.937824 2.691091 2.130507 2.216175 5.042005 3.948938 6.321204 4.338691 1.097012 2.578187 2.893597 3.407922 3.459538 5.219601 5.152278 3.909792 7.478351 5.740695 6.711501 3.738403 6.585221 6.376850 7.577922 6.603478 0.000000 6.527445 12.685936 3.222111 7.299202 1.020810 6.774206 2.535391 4.898683 2.074943 8.155410 2.538448 8.626678 3.906676 2.058063 6.352654 2.512166 4.870814 3.371001 9.216317 3.867114 3.945328 10.035171 2.386181 7.859387 4.528328 10.543766 4.734189 10.891645 4.379658 0.000000 11.040939 6.525236 4.180724 3.223365 5.797898 1.020757 3.837801 2.537769 6.887875 2.072906 8.150466 2.534525 2.476161 4.480558 2.059425 4.869193 3.931619 6.990334 3.369944 4.901380 9.292632 3.941534 8.488392 2.381629 8.305254 4.526393 9.348146 4.730933 1.942597 6.162255 0.000000 8.376397 12.290588 4.101632 6.136590 2.692966 6.237119 2.201274 3.935690 3.947002 7.659619 4.363598 8.434668 3.450766 2.869497 5.445546 1.097180 3.428718 5.126956 8.483938 2.162192 5.757815 9.834313 3.801877 8.001151 6.355030 9.877868 6.600100 10.465500 4.319308 1.995105 5.903719 0.000000 12.287774 9.390646 6.123654 2.428785 6.232760 4.007132 3.928413 2.160639 7.656397 5.115282 8.436581 6.399529 3.421132 5.435719 2.638377 3.449320 1.094535 8.476198 5.286807 2.191262 9.835824 7.558217 8.008959 6.788233 9.871161 6.654224 10.463274 7.653767 4.359163 5.901343 4.452393 4.342443 0.000000 4.976966 12.098073 2.158011 8.575308 2.726036 7.119047 4.249875 6.336054 2.171872 8.187454 3.456806 8.078156 4.927569 2.753335 7.369860 5.277606 7.054340 1.090826 9.509857 6.606115 3.917958 9.331961 4.745576 6.863698 2.178503 10.587480 3.422068 10.490499 4.508119 3.728906 6.205780 5.267685 8.139352 0.000000 14.618837 4.976665 7.665655 2.157866 8.984236 2.726805 6.620454 4.252734 10.247990 2.172172 11.406599 3.457516 5.279477 7.725934 2.753783 7.065124 4.934284 10.527815 1.090933 6.335961 12.667089 3.918200 11.455401 4.746093 11.889649 2.178510 12.872642 3.421926 5.308369 9.101035 3.729390 8.151310 4.565448 9.782824 0.000000 10.848249 11.686720 5.836919 4.857005 5.021874 5.863555 3.443942 3.444020 6.366558 7.183222 6.803819 8.286296 3.910406 4.766072 4.667490 2.175164 2.172121 7.472602 7.623748 1.094821 8.204142 9.584438 6.073842 8.296169 8.764425 9.024619 9.066408 9.896124 5.004020 4.376276 5.939088 2.479506 2.528459 7.446398 7.012442 0.000000 2.911402 16.602099 6.412304 11.892225 4.610889 11.050853 7.034185 9.471733 3.443123 12.332375 2.174654 12.486811 8.311669 5.927039 10.863556 7.115034 9.514581 3.921382 13.542423 8.433891 1.094233 13.829379 2.739213 11.381816 3.441017 14.782409 2.172794 14.896260 8.451934 4.646457 10.261311 6.345443 10.532163 5.012143 13.571657 8.733661 0.000000 14.223484 2.913994 7.972812 6.411937 10.012040 4.609313 8.398598 7.032968 10.813171 3.443000 12.161635 2.174287 7.086024 8.705562 5.925197 9.507495 8.333248 10.479772 3.921543 9.473005 13.074915 1.094265 12.760937 2.739114 11.542568 3.441321 12.783643 2.173224 6.315735 10.553832 4.641985 10.527490 8.533779 9.506288 5.012421 10.459531 14.107062 0.000000 6.016599 14.517746 5.159970 9.124214 2.890604 8.675425 4.632484 6.803242 2.922660 10.036514 2.193856 10.468133 5.934754 4.147873 8.239596 4.336410 6.587614 4.260863 11.089480 5.457359 3.282017 11.859752 1.108784 9.639748 4.906724 12.408311 4.497538 12.740298 6.407596 2.230428 8.055457 3.581297 7.510670 5.016065 10.957384 5.660917 3.508193 12.333981 0.000000 6.011714 14.897841 5.186732 9.210850 2.887853 8.936479 4.617071 6.884240 2.919886 10.336276 2.192252 10.854075 6.030439 4.151349 8.385485 4.147422 6.562376 4.256428 11.337454 5.300014 3.279218 12.263994 1.109013 10.088146 4.900832 12.691131 4.492611 13.095409 6.563490 2.250032 8.374148 3.161308 7.483801 5.013511 11.135851 5.402065 3.506620 12.787026 1.794033 0.000000 5.218045 16.072716 6.242221 10.650529 3.964488 10.216462 6.008648 8.301142 3.483413 11.586197 2.170008 11.987715 7.380820 5.345218 9.772602 5.671801 8.043252 4.644798 12.655291 6.817523 2.621502 13.382635 1.101747 11.098336 4.865535 13.979609 4.027010 14.295154 7.809834 3.480014 9.574656 4.753117 8.963209 5.607201 12.518210 6.908568 2.355691 13.824179 1.774699 1.775061 0.000000 11.900165 5.220790 5.931627 6.241452 8.017755 3.963037 6.764809 6.006167 8.675104 3.483748 10.025593 2.170035 5.631543 6.780277 5.343190 8.029889 7.404582 8.247574 4.645375 8.301062 10.854231 2.622208 10.745044 1.101749 9.254462 4.866234 10.499631 4.027710 4.686464 8.656368 3.475474 8.953052 7.888560 7.278937 5.607894 9.363753 11.893014 2.355969 10.368670 10.865244 11.785247 0.000000 11.133052 6.020115 4.935911 5.166985 6.748640 2.886907 5.383268 4.630644 7.544954 2.921543 8.825369 2.193777 4.266151 5.550145 4.148433 6.577966 5.978535 7.357584 4.260050 6.824429 9.771261 3.283527 9.382429 1.108670 8.483847 4.906709 9.609502 4.498497 3.447066 7.266780 2.227200 7.510065 6.508984 6.505393 5.015588 7.870568 10.764206 3.510109 8.901996 9.508585 10.421382 1.774462 0.000000 10.955192 6.013897 4.509754 5.178098 6.661685 2.889405 5.269966 4.613221 7.419786 2.922686 8.806886 2.193522 4.132609 5.340280 4.146999 6.545534 6.032048 7.078674 4.259505 6.860375 9.720584 3.279879 9.487102 1.108594 8.204269 4.903394 9.445052 4.493890 3.148145 7.300783 2.245101 7.465292 6.609167 6.095734 5.016469 7.936927 10.772094 3.505745 9.196863 9.484158 10.560096 1.774634 1.792029 0.000000 2.935403 14.221086 4.673188 11.089511 4.663973 9.570763 6.655419 8.836014 3.446030 10.567216 3.947116 10.304182 7.430372 5.145705 9.878311 7.515691 9.487097 2.176506 11.922813 8.902854 3.445412 11.469100 5.467052 8.969109 1.093507 12.932547 2.177213 12.709333 7.005313 5.499319 8.624501 7.275354 10.579613 2.516304 12.253611 9.638593 4.341862 11.492686 5.981760 5.975067 5.936495 9.186360 8.610497 8.234806 0.000000 16.504180 2.934271 9.582498 4.673513 11.166851 4.663736 8.908651 6.657387 12.339700 3.445997 13.572855 3.947528 7.512626 9.852699 5.145406 9.495036 7.440112 12.441079 2.176433 8.837257 14.763160 3.445464 13.747707 5.467387 13.739460 1.093449 14.827186 2.177116 7.307337 11.387068 5.497738 10.588792 7.068064 11.593622 2.516147 9.527433 15.714032 4.342196 13.243943 13.493588 14.821976 5.937161 5.981580 5.977751 13.965015 0.000000 C22H18Cl2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.1535999999997 AuxInfo=1/0/N:23,24,20,16,17,25,26,18,19,21,22,13,11,12,7,8,27,28,9,10,14,15,1,2,5,6,3,4/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:46ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s9;s10;s7s8;s3s5s7;s4s6s8;s7;s8;s9;s10;s16s17;s11;s12;s11;s12;s18;s19;s1s21s25;s2s22s26;s13;s5;s6;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3063653 0.0437128 0.0385036 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= 22578 NPrTT= 114166 LenC2= 16234 LenP2D= 48899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 5.17D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 290 290 290 290 290 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2027.13886665122 -2026.94887654616 0.189990105056 -2027.42052850726 -0.471651961100 -2027.49456314840 -0.074034641138 -2027.64574228395 -0.151179135546 -2027.65123297194 -0.005490687989 -2027.65241985831 -0.001186886376 -2027.65267988961 -0.000260031297 -2027.65271418423 -0.000034294620 -2027.65274147272 -0.000027288492 -2027.65275244337 -0.000010970651 -2027.65274455613 0.000007887244 -2027.65275383896 -0.000009282836 -2027.65275423185 -0.000000392887 -2027.65275423639 -0.000000004538 -2027.65275423662 -0.000000000231 -2027.65275423663 -0.000000000013 -2027.65275423666 -0.000000000025 -2027.65275424 18 2.019570509728e+03 -9.735806244199e+03 3.202397859459e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353842 IEndB= 353842 NGot= 402653184 MDV= 402426539 LenX= 402426539 LenY= 402315874 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652388 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= 600000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 1.11D+03 1.27D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 2.90D+02 3.01D+00. 138 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 1.22D+00 1.28D-01. 138 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 1.03D-03 3.03D-03. 115 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 1.48D-07 2.98D-05. 24 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 2.12D-11 3.40D-07. 2 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 3.80D-15 6.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 693 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 320.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 516.804 0.579 324.962 -11.085 8.287 120.370 820.980 -3.023 680.621 -34.320 26.646 194.499 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7825.700S 2018-04-23T01:36:35.000+02:00 -100.70627 -100.70059 -18.75957 -18.75222 -14.06598 -14.05831 -10.03068 -10.02358 -9.97299 -9.97182 -9.96592 -9.96556 -9.95214 -9.94833 -9.94768 -9.94450 -9.94149 -9.93857 -9.93725 -9.93421 -9.92914 -9.92624 -9.92613 -9.92240 -9.91980 -9.91973 -9.91633 -9.91303 -9.18528 -9.17960 -7.01102 -7.00532 -6.99731 -6.99699 -6.99165 -6.99134 -0.97323 -0.96625 -0.88756 -0.88035 -0.81726 -0.81283 -0.80771 -0.77104 -0.76433 -0.72797 -0.72399 -0.71658 -0.71645 -0.68357 -0.67662 -0.65317 -0.64535 -0.61268 -0.60935 -0.58183 -0.58005 -0.55883 -0.54926 -0.53715 -0.53115 -0.52301 -0.50357 -0.49074 -0.46401 -0.44816 -0.44179 -0.43338 -0.43190 -0.42887 -0.42534 -0.41624 -0.41274 -0.40843 -0.40308 -0.39733 -0.39618 -0.39206 -0.38849 -0.38542 -0.37736 -0.37620 -0.37239 -0.36765 -0.35779 -0.34894 -0.34657 -0.34194 -0.34063 -0.33393 -0.33293 -0.33063 -0.32368 -0.31142 -0.30385 -0.27257 -0.26897 -0.26699 -0.26304 -0.25969 -0.25535 -0.24305 -0.23616 -0.22954 -0.22116 -0.20848 -0.20177 -0.10657 -0.09435 -0.05610 -0.05206 -0.04925 -0.04386 -0.01875 -0.01675 -0.01310 0.01466 0.01818 0.03121 0.08032 0.08430 0.08668 0.08945 0.09517 0.09708 0.09780 0.10676 0.10773 0.12138 0.12463 0.12790 0.13230 0.13600 0.13661 0.14087 0.14797 0.15337 0.15672 0.15996 0.16294 0.16586 0.17074 0.17371 0.17802 0.18637 0.20995 0.21485 0.21910 0.22367 0.23003 0.23348 0.23629 0.23920 0.23929 0.24471 0.24921 0.25572 0.25866 0.26686 0.27228 0.27573 0.27896 0.28173 0.28664 0.28834 0.29413 0.29610 0.30212 0.30902 0.32192 0.32470 0.32957 0.33164 0.33399 0.34178 0.34251 0.34779 0.35153 0.35425 0.35675 0.35874 0.36264 0.36408 0.36647 0.36816 0.36881 0.37080 0.37497 0.38028 0.38334 0.38768 0.39112 0.39341 0.39505 0.39805 0.40086 0.40594 0.41640 0.42788 0.43132 0.43764 0.44192 0.46076 0.46603 0.47096 0.47557 0.48340 0.48567 0.49444 0.50293 0.50478 0.51040 0.51561 0.52759 0.53654 0.54367 0.55093 0.56112 0.57541 0.58578 0.59676 0.59989 0.60527 0.60825 0.60946 0.61408 0.62214 0.63134 0.64097 0.64661 0.66971 0.68676 0.69201 0.69578 0.70588 0.72506 0.73160 0.74021 0.74739 0.75912 0.77041 0.77624 0.78492 0.78984 0.79898 0.83869 0.84278 0.85250 0.86060 0.88033 0.89987 0.90745 0.91094 0.92491 0.93092 0.94010 0.94999 0.95768 0.96274 0.99333 0.99598 1.00475 1.00866 1.02218 1.03190 1.03775 1.05072 1.05303 1.05550 1.07107 1.08065 1.08580 1.09054 1.10160 1.11844 1.14472 1.15091 1.16394 1.17930 1.19815 1.21154 1.23870 1.25050 1.27117 1.28922 1.33410 1.35030 1.36883 1.37931 1.39953 1.42560 1.43395 1.45406 1.47590 1.70854 1.72902 5.87221 5.87783 5.90479 5.90679 5.91048 5.91250 8.81025 8.81561 22.24943 22.28411 22.31720 22.48540 22.49672 22.51474 22.52098 22.56706 22.57351 22.58445 22.58692 22.60985 22.61898 22.64046 22.64729 22.66593 22.69024 22.69465 22.69807 22.76477 22.76790 22.77443 31.49212 31.50400 41.54411 41.55379 217.71267 217.71793 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl Cl O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.060765 -0.064815 -0.272439 -0.265963 -0.483687 -0.486684 0.237608 0.258193 0.334155 0.338118 0.289508 0.284378 -0.442494 0.126651 0.123495 -0.342838 -0.344601 -0.325688 -0.325034 -0.240104 -0.361890 -0.363336 -0.845881 -0.842002 -0.230210 -0.231473 -0.114220 -0.112600 0.246814 0.338288 0.344962 0.210312 0.286055 0.315040 0.314943 0.238078 0.258303 0.257950 0.234045 0.230110 0.253581 0.250368 0.233106 0.239364 0.257210 0.256089 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O O N N C C C C C C C C C C C C C C C C C C C C C C -0.060765 -0.064815 -0.272439 -0.265963 -0.145399 -0.141722 0.237608 0.258193 0.334155 0.338118 0.289508 0.284378 -0.195680 0.126651 0.123495 -0.132527 -0.058546 -0.010648 -0.010091 -0.002026 -0.103587 -0.105386 -0.128145 -0.119165 0.027000 0.024616 -0.114220 -0.112600 0.00000 -1.69438654e+00 1.20014569e+00 7.07779320e-01 5.16803976e+02 5.79342922e-01 3.24961547e+02 -1.10854472e+01 8.28696489e+00 1.20369745e+02 -12.2880 -3.1937 -0.0017 -0.0014 -0.0012 2.4674 6.0774 11.7807 20.2995 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.5414 11.4940 20.2563 33.0330 36.1826 61.2442 66.5852 76.0582 115.1013 116.8188 132.7035 161.1859 171.8445 175.5347 185.3347 200.4993 204.1896 205.7219 212.4412 232.7208 238.8683 259.0707 305.0533 333.7053 349.4644 353.2146 379.8319 386.9548 418.4406 434.5810 445.7471 447.3597 451.6551 456.3320 487.8714 498.6086 531.8869 539.9143 546.8745 548.6850 627.0803 630.0000 636.0334 638.7519 660.9534 669.0527 701.6459 711.2564 721.7833 724.1155 748.7336 769.3439 811.0686 821.4336 841.4938 843.1088 857.8034 858.2877 865.6937 870.6657 871.6823 916.5716 932.9796 937.6866 979.4887 979.9551 987.1358 988.1401 988.8557 1007.9184 1039.9397 1042.1318 1075.2606 1088.1442 1090.3450 1095.8727 1103.3473 1120.5522 1129.3651 1188.7675 1192.6500 1193.7890 1216.8319 1261.4509 1263.8369 1265.0057 1284.5502 1289.2320 1313.1745 1370.2095 1372.3340 1390.3947 1396.2851 1397.5006 1400.7561 1401.1987 1415.8809 1448.4483 1455.7297 1474.5869 1481.1074 1482.2135 1483.4541 1485.2230 1512.9130 1517.6242 1572.6793 1582.5238 1588.1179 1592.5928 1609.5664 1610.7074 1615.4399 1619.3349 2955.7680 2959.2914 3025.3241 3029.3665 3093.1150 3093.6050 3117.0208 3124.8927 3151.0699 3156.1555 3157.3590 3168.0305 3169.6859 3171.0964 3196.2149 3197.1989 3549.5605 3549.8848 4.1613 4.5462 10.7770 9.7620 6.4693 6.5785 6.9968 7.5860 6.1496 5.3789 4.9967 7.3840 2.1231 1.9518 3.4394 3.1371 1.6320 1.5915 5.3149 6.9022 6.1014 3.9107 6.4205 8.0589 4.9237 5.1704 8.6256 8.2145 3.2930 5.6472 3.2254 3.0850 3.9599 4.2144 5.5152 5.7245 5.4147 5.2558 3.1286 3.0752 2.3892 1.9681 2.2235 2.1910 6.9014 5.2561 6.4268 2.0950 3.8950 3.3388 7.5698 5.4086 4.3502 1.8182 1.3699 1.3676 6.1726 5.9904 6.7419 1.3407 1.3404 5.6217 1.6063 1.4258 1.3172 1.3180 1.5299 1.7191 4.1608 1.3673 1.5256 1.5160 3.4340 2.0800 1.9964 2.2357 1.7589 1.7555 1.9299 1.1536 1.7784 1.7828 2.6082 1.6874 1.7682 2.5127 1.7100 2.1493 1.5049 6.5103 6.4319 9.2212 1.2680 1.2831 3.7448 3.7977 2.9539 1.9333 1.9063 2.0744 1.0768 1.1344 1.4338 1.4998 1.9626 2.0364 6.2214 7.9929 5.6035 4.5427 7.0378 5.8050 4.6846 5.1337 1.0404 1.0401 1.0980 1.0979 1.0949 1.0945 1.0887 1.0905 1.0909 1.0927 1.0927 1.0913 1.0912 1.0976 1.0953 1.0953 1.0752 1.0751 0.0003 0.0004 0.0026 0.0063 0.0050 0.0145 0.0183 0.0259 0.0480 0.0432 0.0518 0.1130 0.0369 0.0354 0.0696 0.0743 0.0401 0.0397 0.1413 0.2202 0.2051 0.1546 0.3520 0.5288 0.3543 0.3801 0.7332 0.7247 0.3397 0.6284 0.3776 0.3638 0.4759 0.5171 0.7734 0.8385 0.9025 0.9027 0.5513 0.5455 0.5535 0.4602 0.5300 0.5267 1.7764 1.3862 1.8641 0.6244 1.1955 1.0315 2.5003 1.8861 1.6861 0.7228 0.5715 0.5728 2.6761 2.6000 2.9769 0.5988 0.6001 2.7826 0.8238 0.7386 0.7446 0.7457 0.8784 0.9890 2.3971 0.8184 0.9721 0.9700 2.3393 1.4511 1.3984 1.5819 1.2616 1.2987 1.4503 0.9605 1.4904 1.4970 2.2754 1.5820 1.6640 2.3690 1.6625 2.1048 1.5290 7.2016 7.1368 10.5030 1.4565 1.4765 4.3292 4.3931 3.4890 2.3898 2.3801 2.6576 1.3918 1.4684 1.8591 1.9492 2.6467 2.7634 9.0660 11.7938 8.3268 6.7885 10.7425 8.8733 7.2028 7.9314 5.3553 5.3667 5.9211 5.9364 6.1718 6.1717 6.2319 6.2740 6.3819 6.4131 6.4177 6.4533 6.4591 6.5028 6.5927 6.5967 7.9813 7.9823 2.9612 1.0462 0.3319 0.2605 1.0746 5.4887 1.7218 2.6807 2.6250 1.6232 0.5909 3.7358 1.6768 0.2846 2.9774 0.2380 0.4394 0.0259 0.2802 1.2374 0.5420 0.3671 13.6079 7.9380 0.2012 1.9166 14.3080 22.7368 1.1849 17.9541 2.3306 17.2507 4.5060 7.8902 1.1890 0.6380 1.4828 2.8989 32.0641 1.9227 16.8958 11.1118 29.4283 1.9897 7.4145 1.2573 54.0242 68.6341 1.2681 39.6387 1.4449 0.6725 19.9541 26.5894 46.7608 53.0277 28.3620 44.2759 26.1651 16.8345 16.8391 31.8031 14.1422 1.6404 3.3587 3.7723 7.6635 6.0929 2.6702 2.0188 6.8495 6.9547 17.4277 17.8946 3.3474 19.4797 32.3851 3.2373 5.7098 9.1103 22.6411 21.6738 226.2778 3.4894 0.3116 17.9216 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