Gaussian 09 GINC-KIMIK2075 CBGUSER 000264866 EM64L-G09RevD.01 5-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 339.13009999999974 0 1 AuxInfo=1/0/N:4,5,21,22,23,24,17,18,6,7,19,20,11,12,13,14,8,9,15,16,10,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:42ClClO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s3s8s9;s8;s9;s11;s12;s1s13;s2s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12073.inp" -scrdir="/scratch/" chk=000264866.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 000264866 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 35 35 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 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 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 (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 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 15 16 10 5 6 25 26 7 27 28 8 29 30 9 31 32 10 11 10 12 13 33 14 34 15 17 16 18 19 20 21 35 22 36 23 37 24 38 23 39 24 40 41 42 1.7232 1.7232 1.2133 1.5331 1.5359 1.1081 1.1082 1.5359 1.1081 1.1082 1.5007 1.1117 1.1097 1.5007 1.1117 1.1097 1.5036 1.3405 1.5036 1.3405 1.4722 1.0986 1.4722 1.0986 1.4032 1.4043 1.4032 1.4043 1.3967 1.3967 1.3972 1.0896 1.3972 1.0896 1.3976 1.09 1.3976 1.09 1.3996 1.0895 1.3996 1.0895 1.0893 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 25 4 4 4 7 7 27 4 4 4 8 8 29 5 5 5 9 9 31 6 6 10 7 7 10 3 3 8 8 8 13 9 9 14 11 11 15 12 12 16 1 1 13 2 2 14 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 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120.1268 119.7994 120.0736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 25 25 25 26 26 26 5 5 5 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 29 29 30 30 5 5 31 31 32 32 6 6 11 11 6 6 10 10 7 7 12 12 7 7 10 10 8 8 33 33 9 9 34 34 11 11 17 17 11 11 15 15 12 12 18 18 12 12 16 16 1 1 13 13 2 2 14 14 13 13 35 35 14 14 36 36 15 15 37 37 16 16 38 38 17 17 39 39 18 18 40 40 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 10 11 10 11 10 11 10 12 10 12 10 12 3 9 3 9 13 33 13 33 3 8 3 8 14 34 14 34 15 17 15 17 16 18 16 18 1 19 1 19 21 35 21 35 2 20 2 20 22 36 22 36 23 37 23 37 24 38 24 38 23 39 23 39 24 40 24 40 21 41 21 41 22 42 22 42 19 41 19 41 20 42 20 42 61.1496 -61.7349 -177.3014 -61.7331 175.3825 59.8159 -177.3009 59.8146 -55.7519 -75.8345 162.2001 47.0919 47.351 -74.6144 170.2774 162.5402 40.5748 -74.5334 -75.8906 162.1415 47.0348 47.2961 -74.6718 170.2215 162.485 40.5172 -74.5896 86.7096 -93.7427 -151.4517 28.0959 -36.2056 143.3421 86.6624 -93.7896 -151.4978 28.0502 -36.253 143.2951 141.3212 -38.676 -38.2546 141.7482 2.3677 -177.7523 -178.0946 1.7853 141.4982 -38.5047 -38.078 141.9192 2.364 -177.7559 -178.0979 1.7822 -79.5857 101.8029 100.5271 -78.0842 -79.5712 101.8183 100.5415 -78.069 1.4055 -178.4963 -179.9588 0.1394 178.7299 -1.2458 0.0751 -179.9006 1.4049 -178.4961 -179.9602 0.1387 178.7299 -1.2463 0.0759 -179.9003 179.8685 -0.2242 -0.2293 179.6781 179.8694 -0.2233 -0.2291 179.6782 -0.1966 179.9672 179.7789 -0.0573 -0.197 179.9667 179.779 -0.0572 0.1044 179.9931 -179.8026 0.086 0.1046 179.9934 -179.8024 0.0864 0.1054 -179.783 179.9415 0.0531 0.1052 -179.7832 179.9413 0.0529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 252 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 42 42 42 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= 17766 NPrTT= 88966 LenC2= 14629 LenP2D= 45182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.37D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00299 0.00345 0.00526 0.00575 0.00914 0.01339 0.01447 0.01476 0.01781 0.01786 0.02021 0.02028 0.02060 0.02075 0.02082 0.02089 0.02104 0.02106 0.02106 0.02113 0.02115 0.02118 0.02126 0.02127 0.02134 0.02193 0.02427 0.02454 0.02862 0.03102 0.03883 0.04419 0.04444 0.04746 0.04815 0.04866 0.04997 0.05822 0.06089 0.07298 0.08586 0.08596 0.09801 0.09820 0.09863 0.12213 0.12569 0.13678 0.14668 0.15998 0.15998 0.15999 0.15999 0.16000 0.16001 0.16001 0.16005 0.16074 0.16599 0.18035 0.21999 0.22028 0.22452 0.22477 0.22856 0.22887 0.23311 0.23634 0.24474 0.24764 0.24955 0.24981 0.25195 0.25249 0.27283 0.28151 0.28290 0.28773 0.30825 0.30988 0.31660 0.31972 0.32183 0.32601 0.32636 0.32787 0.32793 0.32802 0.32805 0.32886 0.33201 0.33485 0.33826 0.33983 0.34574 0.34810 0.34835 0.34855 0.34870 0.34880 0.34890 0.34897 0.35068 0.35840 0.36625 0.41594 0.41661 0.42647 0.42844 0.45354 0.45455 0.45851 0.45894 0.45984 0.46234 0.46476 0.49452 0.57792 0.58258 0.96256 RFO step: Lambda=-5.38528842D-07. 1 2 3 0.00183853 0.00000212 0.00000000 0.00000150 0.00000116 0.00000116 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 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 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 3.45712 3.45711 2.40536 2.91184 2.93738 2.09466 2.09394 2.93733 2.09466 2.09394 2.87455 2.08355 2.09564 2.87451 2.08360 2.09564 2.85629 2.58894 2.85628 2.58890 2.80966 2.07934 2.80967 2.07934 2.68364 2.69503 2.68358 2.69502 2.66385 2.66386 2.66307 2.07114 2.66309 2.07114 2.66814 2.06703 2.66815 2.06703 2.67269 2.06913 2.67270 2.06913 2.06925 2.06925 1.99629 1.91554 1.89859 1.90523 1.88196 1.86120 1.99620 1.91557 1.89861 1.90527 1.88196 1.86122 2.01366 1.88776 1.89535 1.89552 1.90815 1.85710 2.01363 1.88786 1.89530 1.89546 1.90818 1.85712 2.08990 2.16889 2.02370 2.08996 2.16873 2.02380 2.09420 2.09418 2.09480 2.23416 2.03203 2.01631 2.23394 2.03217 2.01641 2.18260 2.06842 2.03086 2.18248 2.06851 2.03090 2.10271 2.03872 2.14067 2.10261 2.03884 2.14068 2.12928 2.05953 2.09431 2.12926 2.05954 2.09433 2.08387 2.08980 2.10945 2.08386 2.08981 2.10945 2.09185 2.09240 2.09892 2.09184 2.09241 2.09893 2.08929 2.08776 2.10604 2.08930 2.08776 2.10604 1.08551 -1.06243 -3.09274 -1.06242 3.07283 1.04252 -3.09268 1.04257 -0.98774 -1.26921 2.88787 0.87927 0.88427 -1.24183 3.03275 2.89977 0.77367 -1.23494 -1.26917 2.88793 0.87929 0.88433 -1.24175 3.03279 2.89986 0.77378 -1.23487 1.33843 -1.84483 -2.82283 0.27710 -0.80325 2.29667 1.33856 -1.84504 -2.82264 0.27695 -0.80306 2.29652 2.55731 -0.58554 -0.54599 2.59435 0.01052 3.11051 3.11188 -0.07132 2.55466 -0.58569 -0.54832 2.59452 0.01129 3.11162 3.11232 -0.07054 -1.13420 2.06443 2.04867 -1.03588 -1.13273 2.06557 2.04982 -1.03507 -0.02422 -3.11424 3.06143 -0.02859 3.12407 -0.02941 0.03458 -3.11890 -0.02359 -3.11431 3.06240 -0.02832 3.12402 -0.02929 0.03423 -3.11908 -3.08765 0.04170 0.00415 3.13349 -3.08833 0.04116 0.00413 3.13362 -0.01628 3.12992 3.13743 0.00044 -0.01610 3.13004 3.13744 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0.00067 0.00068 -0.00005 -0.00008 -0.00031 0.00003 0.00004 -0.00028 0.00003 0.00004 -0.00001 0.00011 0.00009 0.00003 0.00007 0.00009 -0.00004 -0.00008 -0.00003 -0.00004 -0.00003 -0.00003 -0.00001 -0.00004 -0.00016 -0.00005 -0.00010 -0.00005 -0.00011 -0.00011 0.00007 -0.00003 0.00006 -0.00003 0.00012 -0.00007 0.00012 -0.00007 -0.00008 0.00000 -0.00008 0.00000 -0.00001 -0.00001 0.00029 0.00000 0.00000 -0.00015 0.00005 -0.00023 0.00037 -0.00005 0.00000 -0.00017 0.00006 -0.00025 0.00025 0.00010 0.00000 -0.00001 0.00000 -0.00041 0.00030 0.00002 0.00003 0.00004 -0.00003 -0.00042 0.00057 -0.00038 -0.00023 0.00051 -0.00021 -0.00032 -0.00017 -0.00018 0.00035 -0.00056 0.00043 0.00014 -0.00035 0.00032 0.00003 -0.00015 0.00029 -0.00013 -0.00002 0.00018 -0.00017 -0.00032 -0.00004 0.00042 -0.00023 -0.00014 0.00041 -0.00014 0.00016 -0.00002 -0.00011 0.00014 -0.00003 -0.00031 0.00020 0.00011 -0.00029 0.00020 0.00010 0.00018 -0.00005 -0.00013 0.00017 -0.00005 -0.00012 -0.00001 0.00015 -0.00014 -0.00002 0.00016 -0.00014 0.00030 0.00030 0.00062 0.00028 0.00028 0.00061 0.00056 0.00056 0.00089 0.00043 0.00019 0.00061 0.00052 0.00028 0.00071 0.00019 -0.00005 0.00038 0.00079 0.00053 0.00099 0.00086 0.00059 0.00106 0.00050 0.00024 0.00071 -0.00162 -0.00265 -0.00132 -0.00235 -0.00181 -0.00284 -0.00153 -0.00220 -0.00127 -0.00194 -0.00177 -0.00244 -0.00022 0.00112 0.00073 0.00207 0.00125 0.00198 0.00027 0.00100 0.00160 0.00026 0.00222 0.00088 0.00069 0.00097 0.00007 0.00035 -0.00126 -0.00148 -0.00200 -0.00222 -0.00314 -0.00301 -0.00343 -0.00329 0.00112 -0.00029 0.00134 -0.00007 0.00006 0.00005 -0.00014 -0.00014 0.00054 -0.00018 0.00042 -0.00031 0.00005 -0.00010 0.00018 0.00002 -0.00127 -0.00093 0.00008 0.00042 -0.00060 -0.00041 0.00009 0.00029 0.00032 0.00006 0.00032 0.00007 0.00015 -0.00006 0.00031 0.00009 0.00010 -0.00008 -0.00024 -0.00042 0.00026 -0.00010 0.00006 -0.00029 -0.00029 -0.00012 -0.00004 0.00014 -0.00038 -0.00002 -0.00016 0.00019 3.45780 3.45779 2.40530 2.91177 2.93707 2.09469 2.09398 2.93706 2.09469 2.09398 2.87453 2.08366 2.09573 2.87454 2.08366 2.09573 2.85626 2.58886 2.85626 2.58885 2.80963 2.07931 2.80965 2.07930 2.68349 2.69497 2.68347 2.69497 2.66375 2.66375 2.66314 2.07110 2.66315 2.07111 2.66826 2.06696 2.66826 2.06696 2.67261 2.06914 2.67261 2.06914 2.06924 2.06924 1.99658 1.91553 1.89860 1.90509 1.88201 1.86097 1.99657 1.91552 1.89861 1.90509 1.88201 1.86097 2.01391 1.88787 1.89534 1.89551 1.90816 1.85670 2.01393 1.88788 1.89533 1.89550 1.90816 1.85670 2.09047 2.16852 2.02347 2.09047 2.16851 2.02347 2.09403 2.09400 2.09516 2.23361 2.03247 2.01646 2.23359 2.03249 2.01644 2.18245 2.06871 2.03073 2.18246 2.06869 2.03073 2.10239 2.03869 2.14109 2.10238 2.03870 2.14108 2.12914 2.05969 2.09429 2.12915 2.05968 2.09429 2.08356 2.09000 2.10956 2.08357 2.09000 2.10955 2.09203 2.09235 2.09880 2.09202 2.09236 2.09880 2.08928 2.08792 2.10589 2.08928 2.08791 2.10590 1.08581 -1.06213 -3.09211 -1.06214 3.07311 1.04313 -3.09211 1.04313 -0.98685 -1.26879 2.88806 0.87988 0.88479 -1.24155 3.03346 2.89996 0.77362 -1.23456 -1.26838 2.88846 0.88029 0.88519 -1.24116 3.03385 2.90036 0.77402 -1.23416 1.33681 -1.84749 -2.82415 0.27475 -0.80506 2.29384 1.33703 -1.84724 -2.82391 0.27500 -0.80483 2.29409 2.55708 -0.58442 -0.54526 2.59642 0.01177 3.11249 3.11215 -0.07031 2.55626 -0.58542 -0.54610 2.59540 0.01199 3.11259 3.11239 -0.07019 -1.13547 2.06295 2.04667 -1.03809 -1.13587 2.06256 2.04639 -1.03836 -0.02311 -3.11454 3.06277 -0.02866 3.12412 -0.02936 0.03444 -3.11904 -0.02305 -3.11449 3.06282 -0.02863 3.12408 -0.02939 0.03441 -3.11906 -3.08892 0.04076 0.00423 3.13391 -3.08894 0.04075 0.00423 3.13391 -0.01596 3.12998 3.13775 0.00051 -0.01595 3.12999 3.13775 0.00050 0.01588 -3.14040 -3.11367 0.01325 0.01586 -3.14040 -3.11369 0.01324 -0.01015 -3.13691 3.12708 0.00032 -0.01014 -3.13692 3.12710 0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000033 0.007040 0.001838 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.491963e-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 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 15 16 10 5 6 25 26 7 27 28 8 29 30 9 31 32 10 11 10 12 13 33 14 34 15 17 16 18 19 20 21 35 22 36 23 37 24 38 23 39 24 40 41 42 1.8294 1.8294 1.2729 1.5409 1.5544 1.1084 1.1081 1.5544 1.1084 1.1081 1.5211 1.1026 1.109 1.5211 1.1026 1.109 1.5115 1.37 1.5115 1.37 1.4868 1.1003 1.4868 1.1003 1.4201 1.4261 1.4201 1.4261 1.4097 1.4097 1.4092 1.096 1.4092 1.096 1.4119 1.0938 1.4119 1.0938 1.4143 1.0949 1.4143 1.0949 1.095 1.095 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001|-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 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 5 5 5 6 6 25 4 4 4 7 7 27 4 4 4 8 8 29 5 5 5 9 9 31 6 6 10 7 7 10 3 3 8 8 8 13 9 9 14 11 11 15 12 12 16 1 1 13 2 2 14 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 24 24 24 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 10 11 11 10 12 12 8 9 9 13 33 33 14 34 34 15 17 17 16 18 18 13 19 19 14 20 20 21 35 35 22 36 36 23 37 37 24 38 38 23 39 39 24 40 40 21 41 41 22 42 42 114.3789 109.7521 108.7814 109.1618 107.8286 106.6391 114.3739 109.7542 108.7821 109.1638 107.8281 106.6402 115.3742 108.1609 108.5954 108.6054 109.3292 106.4043 115.3728 108.1664 108.5925 108.602 109.3307 106.4051 119.7423 124.2685 115.9495 119.7457 124.259 115.955 119.9887 119.9879 120.0234 128.008 116.4269 115.5263 127.9952 116.4348 115.5318 125.0539 118.5116 116.3596 125.047 118.517 116.3621 120.4763 116.8102 122.6515 120.4708 116.8172 122.6517 121.9988 118.0024 119.9953 121.9975 118.0031 119.9961 119.3972 119.7366 120.8624 119.3964 119.7371 120.8628 119.8541 119.886 120.2594 119.8538 119.8861 120.2596 119.7077 119.62 120.6669 119.7083 119.6196 120.667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 6 25 25 25 26 26 26 5 5 5 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 29 29 30 30 5 5 31 31 32 32 6 6 11 11 6 6 10 10 7 7 12 12 7 7 10 10 8 8 33 33 9 9 34 34 11 11 17 17 11 11 15 15 12 12 18 18 12 12 16 16 1 1 13 13 2 2 14 14 13 13 35 35 14 14 36 36 15 15 37 37 16 16 38 38 17 17 39 39 18 18 40 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 10 11 10 11 10 11 10 12 10 12 10 12 3 9 3 9 13 33 13 33 3 8 3 8 14 34 14 34 15 17 15 17 16 18 16 18 1 19 1 19 21 35 21 35 2 20 2 20 22 36 22 36 23 37 23 37 24 38 24 38 23 39 23 39 24 40 24 40 21 41 21 41 22 42 22 42 19 41 19 41 20 42 20 62.195 -60.8728 -177.2007 -60.8723 176.0599 59.732 -177.1973 59.7349 -56.5931 -72.7205 165.4628 50.3783 50.6651 -71.1516 173.7639 166.1445 44.3279 -70.7566 -72.718 165.4665 50.3796 50.6683 -71.1473 173.7659 166.1498 44.3342 -70.7526 76.6864 -105.7011 -161.7361 15.8764 -46.0228 131.5897 76.6936 -105.7133 -161.7253 15.8678 -46.012 131.5811 146.5229 -33.5487 -31.283 148.6454 0.6029 178.2192 178.2975 -4.0862 146.3711 -33.5573 -31.4166 148.655 0.6471 178.2825 178.323 -4.0416 -64.9851 118.2831 117.3804 -59.3514 -64.9004 118.3482 117.4462 -59.3052 -1.3879 -178.4331 175.407 -1.6382 178.9958 -1.6852 1.9814 -178.6996 -1.3516 -178.4369 175.4627 -1.6226 178.9933 -1.6783 1.9613 -178.7103 -176.9091 2.389 0.2376 179.5358 -176.9485 2.3581 0.2367 179.5434 -0.9325 179.331 179.7618 0.0253 -0.9225 179.3384 179.7623 0.0231 0.904 -179.9269 -178.3861 0.783 0.8939 -179.9259 -178.4047 0.7755 -0.5648 -179.725 179.1707 0.0105 -0.5592 -179.7306 179.179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 339.13009999999974 AuxInfo=1/0/N:4,5,21,22,23,24,17,18,6,7,19,20,11,12,13,14,8,9,15,16,10,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:42ClClO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s3s8s9;s8;s9;s11;s12;s1s13;s2s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.072102 0.000000 4.703473 4.704419 0.000000 4.979904 6.182214 4.527638 0.000000 6.182297 4.980058 4.527447 1.533064 0.000000 3.643184 6.377006 3.594855 1.535894 2.560591 0.000000 6.376646 3.642826 3.595722 2.560602 1.535900 3.092391 0.000000 3.448858 5.802777 2.375848 2.515724 3.199667 1.500742 2.984163 0.000000 5.804032 3.448713 2.375846 3.200288 2.515751 2.985052 1.500738 2.561319 0.000000 4.536242 4.536092 1.213307 3.338216 3.337939 2.553716 2.553867 1.503587 1.503583 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2.479881 9.857762 2.804836 10.456503 1.409236 10.790293 2.443989 11.784588 0.000000 9.804320 4.631531 6.573336 7.044083 5.691031 7.214857 5.211540 7.290716 4.887259 6.182789 8.548383 3.816720 9.858143 2.479867 10.457835 2.804834 10.790106 1.409244 11.785994 2.444002 12.081068 0.000000 4.094217 10.710290 7.125042 6.082038 7.542737 5.428555 7.904721 5.334581 7.891035 6.733471 4.354205 9.099833 2.869116 10.434420 2.436097 11.177369 2.443478 11.227128 1.411919 12.498511 1.414327 12.539658 0.000000 10.712858 4.094298 7.125683 7.541640 6.080862 7.904007 5.427782 7.890713 5.334329 6.733365 9.099536 4.354186 10.434247 2.869085 11.178123 2.436091 11.226293 2.443485 12.499250 1.411922 12.538924 1.414330 13.129662 0.000000 5.219266 6.150681 4.860013 1.108447 2.181147 2.185379 2.862343 2.786806 3.708998 3.676224 3.435715 5.025193 3.772294 5.885093 4.546610 6.381079 4.103603 6.712113 5.415852 7.499172 5.037576 7.779615 5.623428 8.131038 0.000000 5.132198 7.003667 5.631447 1.108067 2.168306 2.167633 3.538252 3.506635 4.266232 4.398112 4.407806 5.364216 4.631782 6.070282 4.930362 6.776356 5.258124 6.540176 5.729297 7.749511 6.008588 7.534681 6.218155 8.087731 1.777599 0.000000 6.156034 5.214405 4.860724 2.181174 1.108447 2.862488 2.185382 3.709211 2.786798 3.676349 5.025401 3.435730 5.885730 3.771614 6.383461 4.544030 6.711607 4.104374 7.501549 5.413284 7.779433 5.037863 8.132150 5.622190 3.097220 2.499780 0.000000 7.009022 5.125774 5.631207 2.168315 1.108067 3.538331 2.167606 4.266371 3.506591 4.398146 5.364273 4.407705 6.070912 4.631083 6.778895 4.927312 6.539460 5.258946 7.752118 5.726210 7.534365 6.008974 8.088952 6.216790 2.499739 2.464043 1.777611 0.000000 2.800840 7.505551 4.450480 2.167983 3.512187 1.102568 4.224522 2.144698 4.192524 3.506802 2.662769 5.303022 2.697131 6.458445 2.728247 7.399844 3.757641 6.995600 3.763028 8.601005 4.565487 8.246907 4.566355 8.976131 2.569280 2.373758 3.766680 4.312726 0.000000 3.611188 6.540144 3.816326 2.178373 2.768622 1.108967 3.413534 2.158796 3.103152 2.805264 3.320148 3.939215 4.002530 4.991196 4.157353 6.089614 5.174136 5.344046 5.352976 7.225065 6.178554 6.596586 6.253969 7.441563 3.090367 2.556739 2.580621 3.775936 1.770898 0.000000 7.509087 2.794791 4.449799 3.512197 2.168051 4.224578 1.102592 4.192626 2.144656 3.506776 5.302974 2.662485 6.458826 2.696465 7.401455 2.725447 6.995120 3.758161 8.602643 3.760666 8.246705 4.565718 8.976908 4.565421 3.766630 4.312770 2.569348 2.373864 5.273210 4.333646 0.000000 6.543145 3.606173 3.815033 2.768462 2.178313 3.413469 1.108964 3.103213 2.158797 2.805265 3.939101 3.320008 4.991514 4.002167 6.091024 4.155489 5.343510 5.174623 7.226452 5.351279 6.596319 6.178812 7.442184 6.253311 2.580384 3.775765 3.090339 2.556639 4.333519 3.951473 1.770925 0.000000 3.946333 6.458833 2.464917 4.471143 5.152812 3.522113 4.588920 2.104635 3.945968 2.550001 1.100340 4.919781 2.198028 6.352507 3.332973 7.028343 2.875144 7.360289 4.546130 8.434045 4.216135 8.712994 4.901926 9.190197 4.253708 5.382567 5.713912 6.023155 3.747443 4.186967 5.566146 4.196248 0.000000 6.460417 3.946954 2.466164 5.153196 4.471483 4.589536 3.522081 3.946382 2.104704 2.550209 4.920031 1.100341 6.352841 2.198098 7.029101 3.333290 7.360359 2.875018 8.434798 4.546418 8.713153 4.216083 9.190670 4.902033 5.714062 6.023705 4.254308 5.382811 5.566856 4.197104 3.747139 4.186787 4.840727 0.000000 4.992902 7.818847 5.054765 4.807927 5.847956 4.470429 5.632630 3.717238 5.712657 4.696575 2.672208 6.963959 2.168605 8.230296 3.410143 8.665260 1.095999 9.323147 3.911544 10.002879 2.175191 10.580291 3.437480 10.887981 4.037705 5.474448 6.707521 6.352692 4.290082 5.507146 6.593473 4.862207 2.772852 7.197553 0.000000 7.822259 4.992842 5.056040 5.849831 4.809998 5.634122 4.471850 5.713556 3.717966 4.696972 6.964631 2.672327 8.231304 2.168607 8.667153 3.410134 9.323735 1.095999 10.004906 3.911559 10.581133 2.175208 10.889475 3.437493 6.709211 6.354905 4.040083 5.476747 6.594978 4.863798 4.291477 5.508380 7.197779 2.772498 9.277049 0.000000 2.860562 11.266926 7.214041 6.284494 7.746400 5.304498 8.283558 5.466884 8.046404 6.858431 4.748218 9.094793 3.463051 10.437149 2.170989 11.405581 3.909107 10.987597 1.093826 12.697709 3.441879 12.315882 2.185052 13.115591 6.205994 6.259488 8.054948 8.435351 4.293470 5.795058 9.378500 8.102652 5.441748 9.041312 5.004992 10.451778 0.000000 11.268415 2.860725 7.214197 7.743123 6.280938 8.281365 5.301885 8.045202 5.465929 6.857961 9.093750 4.748123 10.435996 3.463024 11.405238 2.170996 10.985650 3.909124 12.697175 1.093826 12.313867 3.441894 13.114248 2.185058 8.051563 8.431653 6.202542 6.255102 9.376180 8.100717 4.290265 5.792587 9.040339 5.442152 10.449218 5.005011 13.455578 0.000000 5.726067 10.251273 7.350204 6.393027 7.693781 6.095401 7.814972 5.743832 8.006899 6.968236 4.676811 9.290580 3.465142 10.558757 3.899726 11.046846 2.173140 11.561254 3.438640 12.358060 1.094938 12.820967 2.181728 13.188900 5.609167 6.707027 8.512943 8.076041 5.508428 7.111731 8.794887 7.085394 4.956879 9.508773 2.502737 11.424110 4.352638 12.811854 0.000000 10.254797 5.726114 7.351318 7.694761 6.394100 7.815742 6.096160 8.007409 5.744218 6.968473 9.290973 4.676888 10.559471 3.465134 11.048590 3.899725 11.561418 2.173150 12.359949 3.438652 12.821381 1.094939 13.190107 2.181733 8.513851 8.077260 5.610319 6.708355 8.795667 7.086202 5.509217 7.112451 9.508789 4.956745 11.423579 2.502763 12.814416 4.352655 13.603554 0.000000 4.939449 11.761082 8.215758 7.005010 8.494216 6.422916 8.925405 6.413244 8.963419 7.824273 5.449145 10.180337 3.964087 11.502860 3.427677 12.239758 3.440248 12.278565 2.172740 13.549951 2.186127 13.581476 1.095000 14.175326 6.526514 7.038225 9.080155 8.981059 5.507845 7.226091 9.987990 8.448155 5.975948 10.277260 4.348594 11.927248 2.514294 14.156529 2.524588 14.216033 0.000000 11.763748 4.939561 8.216402 8.493011 7.003737 8.924616 6.422100 8.963057 6.412979 7.824155 10.180004 5.449128 11.502644 3.964057 12.240518 3.427670 12.277640 3.440257 13.550697 2.172739 13.580644 2.186130 14.175277 1.095001 9.078929 8.979692 6.525180 7.036719 9.987118 8.447468 5.506890 7.225375 10.276757 5.976066 11.925628 4.348612 14.157926 2.514295 14.214686 2.524594 15.213102 0.000000 0.5096248 0.0835095 0.0798157 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= 269 271 271 271 271 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17766 NPrTT= 88966 LenC2= 14369 LenP2D= 44108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 8.11D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 271 272 274 274 274 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1804.50404305402 -1804.57542520225 -0.071382148229 -1804.85164981859 -0.276224616342 -1804.83386891350 0.017780905089 -1804.94731501122 -0.113446097721 -1804.95193677560 -0.004621764378 -1804.95269046025 -0.000753684651 -1804.95279738364 -0.000106923392 -1804.95280325154 -0.000005867899 -1804.95350404357 -0.000700792032 -1804.95351365206 -0.000009608489 -1804.95350590124 0.000007750823 -1804.95351557711 -0.000009675866 -1804.95351584520 -0.000000268090 -1804.95351584908 -0.000000003888 -1804.95351584949 -0.000000000405 -1804.95351584949 0.000000000003 -1804.95351584948 0.000000000001 -1804.95351585 18 1.799123954139e+03 -8.610273353749e+03 2.823061856777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277930 IEndB= 277930 NGot= 402653184 MDV= 402477451 LenX= 402477451 LenY= 402391746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.42855723e-03 2.01304053e+00 3.83520498e-05 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 17 17 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 0.011276195 -0.025088105 0.039041215 -0.011347546 -0.025017782 -0.039064302 0.000000591 -0.079363364 0.000039875 -0.001051046 0.013011854 0.002197282 0.001048271 0.013017037 -0.002176804 -0.009994297 0.003854440 0.010242000 0.009988060 0.003855140 -0.010249158 0.017167960 -0.000297633 0.006719145 -0.017170068 -0.000261543 -0.006708153 -0.000005148 0.059995151 -0.000042666 -0.013190747 -0.012471355 -0.011611861 0.013213413 -0.012494954 0.011591861 0.003574322 -0.000269043 0.000291245 -0.003580692 -0.000268546 -0.000282606 -0.010231508 0.015733907 -0.021575735 0.010272619 0.015695115 0.021582415 0.000815005 0.001027813 -0.005132090 -0.000808472 0.001018122 0.005139131 -0.006575587 0.000883208 0.004955289 0.006566141 0.000888230 -0.004964545 -0.003729696 0.006464384 -0.010029166 0.003746164 0.006445265 0.010032449 -0.009101306 0.004782885 -0.000290498 0.009106152 0.004780180 0.000283453 0.000251242 -0.000886708 0.000057801 0.000913877 0.000190346 0.000781780 -0.000249232 -0.000883694 -0.000055252 -0.000915863 0.000190900 -0.000779179 0.002916314 -0.000418152 -0.003790454 0.001100473 0.000881116 -0.001970706 -0.002910999 -0.000428101 0.003793037 -0.001097425 0.000878331 0.001973817 0.006641849 -0.000607533 -0.001030763 -0.006645258 -0.000595405 0.001034429 0.002833612 -0.000440296 -0.002696579 -0.002827833 -0.000444607 0.002699548 -0.001259248 -0.000569405 0.002603970 0.001255143 -0.000565758 -0.002607491 -0.001236771 0.002225568 -0.003135111 0.001242046 0.002219475 0.003136216 -0.003695908 0.001667450 0.000310584 0.003695199 0.001666068 -0.000313419 0.079363364 0.012441927 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1804.97709702634 -1804.97714557934 -0.000048553002 -1804.97713930779 0.000006271558 -1804.97714866173 -0.000009353941 -1804.97718214145 -0.000033479721 -1804.97719172724 -0.000009585792 -1804.97718798177 0.000003745474 -1804.97719208027 -0.000004098501 -1804.97719223463 -0.000000154366 -1804.97719223564 -0.000000001007 -1804.97719223577 -0.000000000133 -1804.97719223577 0.000000000005 -1804.97719223588 -0.000000000107 -1804.97719224 13 1.797735388326e+03 -8.505329313062e+03 2.771527783944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277930 IEndB= 277930 NGot= 402653184 MDV= 402477451 LenX= 402477451 LenY= 402391746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.74958 0.62043 0.89429 0.89092 0.81228 0.02371 0.17880 0.26351 1.17436 0.81385 0.75339 0.43008 0.90457 0.79369 0.90090 -0.11154 0.17377 -0.28254 1.17436 0.81385 0.75340 0.43006 0.90459 0.79362 0.90096 -0.11138 0.17372 -0.28279 1.17451 0.81377 0.74157 0.73837 0.91170 0.83372 0.77952 0.09614 0.23681 -0.00463 1.17451 0.81377 0.74157 0.73820 0.91161 0.83392 0.77945 0.09627 0.23715 -0.00491 1.17441 0.81402 0.75421 0.55449 0.90783 0.77524 0.92168 0.08314 0.22010 0.15528 1.17441 0.81402 0.75421 0.55449 0.90781 0.77522 0.92172 0.08304 0.22028 0.15523 1.17438 0.81406 0.75388 0.52042 0.88953 0.78108 0.94417 0.03400 0.20910 0.11575 1.17438 0.81406 0.75387 0.52046 0.88952 0.78102 0.94423 0.03399 0.20928 0.11568 1.17441 0.81415 0.75479 0.52346 0.90044 0.77275 0.93476 0.03436 0.22455 0.10335 1.17441 0.81415 0.75479 0.52348 0.90046 0.77267 0.93482 0.03445 0.22446 0.10335 1.17442 0.81416 0.75631 0.53476 0.92513 0.77172 0.90529 0.15364 0.23052 -0.04024 1.17442 0.81416 0.75631 0.53476 0.92513 0.77168 0.90534 0.15367 0.23061 -0.04036 0.51293 0.28204 0.51441 0.27247 0.51293 0.28202 0.51441 0.27248 0.51375 0.24777 0.51029 0.27897 0.51373 0.24775 0.51029 0.27895 0.50747 0.21949 0.50748 0.21947 0.51442 0.23813 0.51442 0.23812 0.51147 0.23060 0.51147 0.23059 0.51499 0.25034 0.51499 0.25033 0.51469 0.24827 0.51468 0.24827 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 Cl Cl 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 -0.044093 -0.043979 -0.201744 -0.392677 -0.392720 -0.549457 -0.549448 0.406523 0.406812 -0.167804 -0.421676 -0.421834 0.449472 0.449618 -0.321481 -0.321530 -0.360383 -0.360418 -0.236368 -0.236503 -0.237019 -0.237020 -0.225724 -0.225709 0.205032 0.213117 0.205054 0.213113 0.238486 0.210745 0.238524 0.210763 0.273045 0.273052 0.247446 0.247458 0.257933 0.257936 0.234678 0.234681 0.237048 0.237050 0.00000 9.50192283e-04 1.75220015e+00 1.42132434e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0024 4.4536 0.0036 4.4537 -118.6610 -163.1603 -147.7244 -0.0215 14.3523 -0.0222 24.5209 -19.9784 -4.5425 -0.0215 14.3523 -0.0222 0.1012 -13.2873 -0.0810 0.0370 57.1462 0.0405 0.0325 -6.6282 -0.0196 -7.3047 -12435.6603 -1150.9993 -1664.1025 -0.6588 479.4367 -0.3155 0.7826 412.5409 0.6436 -2825.5297 -2586.5698 -480.1948 -0.2429 85.3968 -0.3297 0 -1804.9771922 4.507E-9 5.701E-5 18.2306704,-14.853443,-3.3772274,-0.0159835,10.6705915,-0.0165407 C01 [X(C21H18Cl2O1)] 0.0009502 1.7522002 0.0014213 @ 0.000078180 0.000012727 0.000092686 -0.000011437 -0.000044679 -0.000120113 0.000017046 0.000150708 0.000059488 0.000055612 -0.000075617 0.000084989 -0.000062837 -0.000079433 -0.000083176 -0.000016434 0.000006730 -0.000080083 0.000005126 0.000048000 0.000122644 -0.000012258 0.000045318 0.000010564 0.000019234 0.000033013 0.000054264 -0.000021994 -0.000154595 -0.000165024 0.000079640 -0.000015421 -0.000014903 -0.000057637 -0.000018818 0.000019130 0.000051784 0.000005516 0.000058775 -0.000084987 -0.000009635 -0.000063194 -0.000101249 -0.000010570 -0.000242256 0.000119023 0.000024362 0.000228850 0.000038925 0.000010892 -0.000011041 -0.000021675 -0.000021597 0.000015255 0.000024315 -0.000024567 0.000118573 -0.000029553 -0.000028674 -0.000126202 -0.000022875 -0.000012283 0.000046239 0.000012176 -0.000011689 -0.000047851 -0.000000056 0.000041450 -0.000053466 -0.000000636 0.000042147 0.000051887 -0.000017260 0.000002633 0.000002298 -0.000015599 0.000019194 -0.000015876 0.000015419 0.000003702 -0.000003833 0.000011763 0.000021931 0.000019113 -0.000036675 0.000000901 0.000050562 -0.000020520 0.000018193 0.000034762 -0.000019441 0.000017108 -0.000036399 0.000025824 0.000010665 -0.000037923 -0.000042628 -0.000021675 0.000038378 0.000040041 0.000003041 -0.000006222 -0.000011003 0.000009108 0.000000800 0.000010710 0.000008661 -0.000001914 0.000007375 0.000004198 -0.000024732 -0.000005235 0.000002053 0.000024941 -0.000006552 -0.000002154 0.000000201 0.000005906 -0.000000462 -0.000000426 0.000004393 -0.000003617 -0.000025204 -0.000003953 -0.000006765 0.000025439 339.13009999999974 AuxInfo=1/0/N:4,5,21,22,23,24,17,18,6,7,19,20,11,12,13,14,8,9,15,16,10,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:42ClClO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s3s8s9;s8;s9;s11;s12;s1s13;s2s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000264866 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C21H18Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 339.13009999999974 0 1 AuxInfo=1/0/N:4,5,21,22,23,24,17,18,6,7,19,20,11,12,13,14,8,9,15,16,10,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:42ClClO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s3s8s9;s8;s9;s11;s12;s1s13;s2s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14420.inp" -scrdir="/scratch/" chk=000264866-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 000264866 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 35 35 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 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 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 (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| 0.000257 0.000064 0.094755 0.026587 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.644584e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2131.0890138828 292 672 292 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 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 0 339.13009999999974 AuxInfo=1/0/N:4,5,21,22,23,24,17,18,6,7,19,20,11,12,13,14,8,9,15,16,10,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:42ClClO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s3s8s9;s8;s9;s11;s12;s1s13;s2s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.251914 0.000000 4.911771 4.911314 0.000000 4.912952 6.075153 4.635647 0.000000 6.080192 4.907494 4.635687 1.540882 0.000000 3.486772 6.444427 3.716504 1.554394 2.601487 0.000000 6.447917 3.481838 3.715936 2.601393 1.554370 3.180209 0.000000 3.515686 5.843499 2.414126 2.599327 3.285021 1.521145 3.116338 0.000000 5.845726 3.513630 2.414111 3.284848 2.599270 3.116232 1.521126 2.618272 0.000000 4.641886 4.640787 1.272859 3.387094 3.387154 2.622922 2.622947 1.511485 1.511479 0.000000 3.222220 6.664827 2.821111 3.587278 4.486176 2.556884 4.238944 1.370006 3.768905 2.444122 0.000000 6.666747 3.221876 2.821769 4.486056 3.587194 4.238964 2.556736 3.768977 1.369984 2.444171 4.879806 0.000000 2.828232 8.018566 4.277357 4.080583 5.312748 3.143245 5.370310 2.568285 5.124306 3.884186 1.486807 6.289001 0.000000 8.020757 2.828120 4.278008 5.312128 4.079919 5.369930 3.142748 5.124174 2.568131 3.884166 6.288871 1.486813 7.667061 0.000000 1.829430 9.136676 5.110626 4.640793 5.992634 3.525528 6.298914 3.369441 5.981592 4.741249 2.579293 7.056805 1.420123 8.434006 0.000000 9.138260 1.829423 5.110873 5.990285 4.638149 6.297329 3.523380 5.980725 3.368604 4.740888 7.056072 2.579186 8.433270 1.420087 9.348144 0.000000 4.125889 8.444667 5.211479 4.731396 5.961569 4.181892 5.960239 3.617295 5.951964 4.827219 2.503755 7.195529 1.426148 8.516997 2.418499 9.105071 0.000000 8.447604 4.125859 5.212491 5.962149 4.732090 5.960728 4.182424 5.952319 3.617601 4.827397 7.195779 2.503824 8.517487 1.426141 9.106424 2.418493 9.492622 0.000000 2.767716 10.412733 6.493787 5.622379 7.076969 4.702229 7.504946 4.709595 7.319046 6.118561 3.871306 8.433959 2.482742 9.789022 1.409651 10.674629 2.815577 10.452308 0.000000 10.414605 2.767812 6.494126 7.074632 5.619804 7.503386 4.700341 7.318221 4.708906 6.118242 8.433247 3.871236 9.788306 2.482714 10.674741 1.409654 10.450891 2.815590 11.989358 0.000000 4.631493 9.801246 6.572390 5.690752 7.043859 5.211296 7.214635 4.887089 7.290507 6.182672 3.816672 8.548241 2.479882 9.857763 2.804836 10.456503 1.409235 10.790293 2.443989 11.784588 0.000000 9.804320 4.631530 6.573336 7.044083 5.691031 7.214857 5.211540 7.290716 4.887259 6.182789 8.548383 3.816720 9.858142 2.479867 10.457835 2.804834 10.790106 1.409245 11.785993 2.444001 12.081068 0.000000 4.094217 10.710290 7.125041 6.082038 7.542737 5.428555 7.904721 5.334580 7.891035 6.733470 4.354205 9.099833 2.869116 10.434421 2.436097 11.177369 2.443478 11.227128 1.411920 12.498512 1.414327 12.539658 0.000000 10.712858 4.094297 7.125683 7.541640 6.080861 7.904007 5.427782 7.890713 5.334328 6.733365 9.099536 4.354186 10.434246 2.869085 11.178122 2.436090 11.226292 2.443484 12.499249 1.411922 12.538923 1.414329 13.129662 0.000000 5.219267 6.150681 4.860013 1.108447 2.181147 2.185379 2.862342 2.786807 3.708997 3.676224 3.435716 5.025192 3.772294 5.885093 4.546610 6.381078 4.103603 6.712112 5.415852 7.499172 5.037576 7.779614 5.623429 8.131037 0.000000 5.132199 7.003667 5.631447 1.108067 2.168306 2.167634 3.538252 3.506636 4.266232 4.398113 4.407806 5.364216 4.631782 6.070282 4.930362 6.776356 5.258124 6.540175 5.729297 7.749511 6.008588 7.534680 6.218156 8.087730 1.777599 0.000000 6.156035 5.214405 4.860724 2.181174 1.108447 2.862488 2.185382 3.709211 2.786798 3.676350 5.025401 3.435730 5.885730 3.771614 6.383461 4.544030 6.711607 4.104374 7.501549 5.413285 7.779433 5.037863 8.132150 5.622189 3.097220 2.499779 0.000000 7.009022 5.125773 5.631206 2.168315 1.108067 3.538332 2.167605 4.266371 3.506591 4.398146 5.364272 4.407705 6.070912 4.631083 6.778895 4.927312 6.539460 5.258945 7.752118 5.726210 7.534365 6.008973 8.088952 6.216789 2.499739 2.464043 1.777611 0.000000 2.800840 7.505551 4.450479 2.167983 3.512187 1.102568 4.224521 2.144698 4.192524 3.506802 2.662769 5.303021 2.697130 6.458446 2.728246 7.399844 3.757640 6.995600 3.763027 8.601005 4.565486 8.246907 4.566355 8.976131 2.569281 2.373759 3.766681 4.312726 0.000000 3.611188 6.540144 3.816326 2.178373 2.768621 1.108967 3.413534 2.158796 3.103152 2.805264 3.320148 3.939215 4.002530 4.991197 4.157353 6.089614 5.174136 5.344046 5.352975 7.225065 6.178554 6.596586 6.253969 7.441562 3.090367 2.556738 2.580621 3.775936 1.770898 0.000000 7.509087 2.794791 4.449799 3.512197 2.168051 4.224579 1.102592 4.192627 2.144656 3.506777 5.302974 2.662484 6.458826 2.696465 7.401454 2.725447 6.995120 3.758160 8.602642 3.760666 8.246704 4.565718 8.976908 4.565420 3.766629 4.312770 2.569348 2.373864 5.273210 4.333646 0.000000 6.543146 3.606173 3.815033 2.768462 2.178313 3.413469 1.108964 3.103213 2.158797 2.805266 3.939101 3.320008 4.991514 4.002167 6.091024 4.155489 5.343510 5.174622 7.226452 5.351280 6.596318 6.178811 7.442185 6.253311 2.580384 3.775765 3.090339 2.556639 4.333519 3.951473 1.770925 0.000000 3.946333 6.458833 2.464916 4.471143 5.152812 3.522113 4.588919 2.104634 3.945968 2.550001 1.100341 4.919781 2.198028 6.352507 3.332974 7.028342 2.875144 7.360288 4.546130 8.434045 4.216135 8.712993 4.901927 9.190196 4.253709 5.382567 5.713912 6.023155 3.747443 4.186968 5.566145 4.196249 0.000000 6.460417 3.946955 2.466164 5.153196 4.471482 4.589536 3.522081 3.946382 2.104703 2.550209 4.920031 1.100341 6.352840 2.198098 7.029100 3.333290 7.360359 2.875017 8.434797 4.546418 8.713152 4.216083 9.190670 4.902033 5.714062 6.023705 4.254308 5.382810 5.566855 4.197104 3.747138 4.186787 4.840727 0.000000 4.992902 7.818847 5.054764 4.807928 5.847956 4.470429 5.632630 3.717238 5.712658 4.696575 2.672208 6.963959 2.168606 8.230296 3.410144 8.665260 1.095999 9.323146 3.911545 10.002879 2.175191 10.580291 3.437480 10.887980 4.037705 5.474449 6.707521 6.352692 4.290082 5.507146 6.593473 4.862208 2.772852 7.197553 0.000000 7.822259 4.992842 5.056040 5.849830 4.809997 5.634123 4.471850 5.713556 3.717965 4.696973 6.964631 2.672328 8.231304 2.168607 8.667153 3.410134 9.323735 1.095999 10.004906 3.911559 10.581133 2.175208 10.889475 3.437492 6.709211 6.354905 4.040083 5.476747 6.594978 4.863798 4.291476 5.508380 7.197779 2.772498 9.277049 0.000000 2.860561 11.266926 7.214040 6.284494 7.746400 5.304498 8.283557 5.466884 8.046404 6.858430 4.748217 9.094792 3.463051 10.437149 2.170989 11.405581 3.909107 10.987596 1.093826 12.697709 3.441879 12.315882 2.185052 13.115590 6.205994 6.259488 8.054948 8.435351 4.293469 5.795057 9.378499 8.102652 5.441748 9.041311 5.004992 10.451778 0.000000 11.268415 2.860725 7.214197 7.743123 6.280938 8.281365 5.301886 8.045203 5.465930 6.857962 9.093750 4.748124 10.435996 3.463023 11.405238 2.170996 10.985650 3.909124 12.697175 1.093825 12.313867 3.441894 13.114248 2.185058 8.051562 8.431653 6.202542 6.255101 9.376180 8.100717 4.290265 5.792587 9.040339 5.442152 10.449218 5.005010 13.455578 0.000000 5.726067 10.251273 7.350204 6.393028 7.693781 6.095401 7.814972 5.743832 8.006900 6.968236 4.676811 9.290580 3.465143 10.558757 3.899726 11.046847 2.173140 11.561254 3.438640 12.358061 1.094938 12.820967 2.181728 13.188899 5.609168 6.707027 8.512943 8.076042 5.508427 7.111731 8.794887 7.085394 4.956880 9.508773 2.502738 11.424110 4.352637 12.811855 0.000000 10.254797 5.726114 7.351318 7.694760 6.394100 7.815742 6.096160 8.007409 5.744217 6.968473 9.290973 4.676889 10.559471 3.465134 11.048589 3.899725 11.561418 2.173151 12.359948 3.438653 12.821381 1.094939 13.190107 2.181734 8.513851 8.077259 5.610319 6.708355 8.795667 7.086201 5.509216 7.112451 9.508788 4.956744 11.423579 2.502762 12.814415 4.352655 13.603554 0.000000 4.939448 11.761083 8.215757 7.005010 8.494216 6.422916 8.925405 6.413244 8.963419 7.824273 5.449145 10.180337 3.964087 11.502860 3.427677 12.239758 3.440249 12.278565 2.172741 13.549952 2.186128 13.581476 1.095000 14.175326 6.526515 7.038226 9.080155 8.981059 5.507845 7.226091 9.987991 8.448155 5.975948 10.277260 4.348595 11.927248 2.514293 14.156530 2.524588 14.216033 0.000000 11.763748 4.939560 8.216402 8.493010 7.003737 8.924616 6.422100 8.963058 6.412979 7.824155 10.180003 5.449128 11.502643 3.964056 12.240518 3.427670 12.277639 3.440257 13.550696 2.172738 13.580644 2.186130 14.175277 1.095001 9.078929 8.979691 6.525180 7.036719 9.987117 8.447468 5.506890 7.225375 10.276757 5.976066 11.925628 4.348612 14.157926 2.514294 14.214686 2.524595 15.213102 0.000000 C21H18Cl2O 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 0 339.13009999999974 AuxInfo=1/0/N:4,5,21,22,23,24,17,18,6,7,19,20,11,12,13,14,8,9,15,16,10,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:42ClClO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s3s8s9;s8;s9;s11;s12;s1s13;s2s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5096248 0.0835095 0.0798157 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= 17766 NPrTT= 88966 LenC2= 14369 LenP2D= 44108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 8.11D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 271 272 274 274 274 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1804.56334414971 -1804.57850835141 -0.015164201693 -1804.81690681153 -0.238398460119 -1802.00291030113 2.813996510392 -1804.64867674306 -2.645766441922 -1804.96373845845 -0.315061715392 -1804.97314180362 -0.009403345173 -1804.97645389472 -0.003312091094 -1804.97709844797 -0.000644553254 -1804.97714675999 -0.000048312019 -1804.97715266899 -0.000005909003 -1804.97718772415 -0.000035055155 -1804.97719882339 -0.000011099244 -1804.97719770099 0.000001122404 -1804.97719902941 -0.000001328419 -1804.97719903969 -0.000000010284 -1804.97719904064 -0.000000000955 -1804.97719904076 -0.000000000117 -1804.97719904076 0.000000000003 -1804.97719904077 -0.000000000014 -1804.97719904 20 1.797735428466e+03 -8.505329808532e+03 2.771528167143e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278410 IEndB= 278410 NGot= 402653184 MDV= 402476971 LenX= 402476971 LenY= 402391266 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652468 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= 700000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 7.95D+02 1.75D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 1.28D+02 2.19D+00. 126 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 5.97D-01 9.16D-02. 126 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 2.67D-04 1.44D-03. 96 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 5.18D-08 1.48D-05. 8 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 5.36D-12 1.29D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 2.48D-15 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 611 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 393.613 -34.016 233.548 -0.041 0.048 157.715 623.463 -71.470 494.167 -0.106 0.174 287.022 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6760.300S Mon Mar 5 21:53:53 2018 -100.70476 -100.70474 -18.74815 -9.98272 -9.97473 -9.97473 -9.94022 -9.94022 -9.92653 -9.92651 -9.92474 -9.92473 -9.92374 -9.92373 -9.92237 -9.92235 -9.92161 -9.92160 -9.91893 -9.91892 -9.90190 -9.90188 -9.89931 -9.89923 -9.18379 -9.18377 -7.00952 -7.00950 -6.99601 -6.99599 -6.99533 -6.99531 -0.94136 -0.81705 -0.81702 -0.76470 -0.76443 -0.76085 -0.74110 -0.71832 -0.69517 -0.68729 -0.67495 -0.67390 -0.64448 -0.61011 -0.57622 -0.57307 -0.55831 -0.55793 -0.53954 -0.52680 -0.49967 -0.47459 -0.45998 -0.44952 -0.44750 -0.42923 -0.42713 -0.42388 -0.41453 -0.41307 -0.39742 -0.39126 -0.38950 -0.38946 -0.37967 -0.37888 -0.36741 -0.36018 -0.35389 -0.35073 -0.34376 -0.33495 -0.32643 -0.32563 -0.32208 -0.32017 -0.31301 -0.29724 -0.29715 -0.29043 -0.28927 -0.28053 -0.26916 -0.26874 -0.25372 -0.24687 -0.23152 -0.23019 -0.22424 -0.21998 -0.19337 -0.10398 -0.06625 -0.05438 -0.05359 -0.04658 -0.03123 -0.01799 -0.01746 0.02564 0.07773 0.08007 0.09459 0.09856 0.10829 0.11092 0.11784 0.11812 0.12167 0.12400 0.12435 0.12835 0.13197 0.13394 0.14353 0.14583 0.14594 0.15377 0.15939 0.17087 0.17343 0.18228 0.18958 0.19122 0.20158 0.20273 0.21009 0.21165 0.21909 0.22449 0.22996 0.23461 0.24475 0.24960 0.25098 0.25268 0.26370 0.26684 0.26764 0.27651 0.28562 0.28733 0.29983 0.30720 0.31680 0.31947 0.32174 0.32312 0.33380 0.33437 0.33556 0.34023 0.34767 0.35340 0.35681 0.36256 0.36845 0.36931 0.37417 0.37901 0.38213 0.38452 0.39492 0.39645 0.39832 0.40020 0.40526 0.40639 0.41225 0.41254 0.41893 0.42549 0.42971 0.43290 0.44176 0.46179 0.47028 0.47141 0.47813 0.48112 0.49157 0.50122 0.51372 0.51764 0.52602 0.52759 0.53512 0.54479 0.55569 0.55875 0.57623 0.58314 0.58614 0.60004 0.60281 0.60821 0.60847 0.61920 0.62108 0.64454 0.64607 0.65954 0.66716 0.68885 0.69257 0.71277 0.72247 0.72588 0.73927 0.75024 0.76102 0.81041 0.81955 0.83418 0.84196 0.84828 0.87771 0.88724 0.89853 0.90176 0.90699 0.91760 0.93199 0.94052 0.94230 0.96992 0.97722 0.98692 0.98959 1.00389 1.02986 1.04264 1.05687 1.06806 1.07378 1.10085 1.10941 1.11128 1.11566 1.13189 1.15094 1.15227 1.16492 1.17471 1.20083 1.20314 1.25327 1.25555 1.27915 1.27989 1.32200 1.37740 1.39120 1.43133 1.43239 1.45268 1.45447 1.67610 5.89230 5.89258 5.91145 5.91238 5.94643 5.95068 8.83872 8.86089 22.27165 22.34886 22.44870 22.51587 22.52619 22.54355 22.54964 22.55415 22.56160 22.61235 22.63017 22.64649 22.65097 22.65559 22.65750 22.67620 22.69773 22.74863 22.75880 22.76146 22.76510 41.55340 217.74526 217.77041 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 Cl Cl 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 -0.044060 -0.043945 -0.201789 -0.392651 -0.392697 -0.549446 -0.549432 0.406528 0.406813 -0.167740 -0.421780 -0.421933 0.449584 0.449738 -0.321515 -0.321574 -0.360505 -0.360543 -0.236350 -0.236483 -0.237010 -0.237009 -0.225729 -0.225716 0.205034 0.213110 0.205056 0.213107 0.238480 0.210761 0.238518 0.210777 0.273047 0.273053 0.247474 0.247487 0.257932 0.257935 0.234674 0.234676 0.237061 0.237063 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 Cl Cl O C C C C C C C C C C C C C C C C C C C C C -0.044060 -0.043945 -0.201789 0.025493 0.025466 -0.100205 -0.100137 0.406528 0.406813 -0.167740 -0.148733 -0.148881 0.449584 0.449738 -0.321515 -0.321574 -0.113031 -0.113056 0.021582 0.021452 -0.002336 -0.002333 0.011331 0.011347 0.00000 -1.01856063e-03 -2.95435127e-03 1.75227904e+00 3.93612995e+02 -3.40163680e+01 2.33547650e+02 -4.12252129e-02 4.79291743e-02 1.57715440e+02 -10.1636 -0.0023 -0.0022 -0.0021 4.1934 4.9548 17.0225 18.3035 36.3438 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7715 18.1855 36.3347 37.1369 67.7319 68.5026 89.8267 90.1950 129.6230 136.3254 141.5649 161.3595 193.6654 236.5514 243.9780 257.4903 268.9805 272.0442 305.6646 320.8623 361.1781 375.1126 383.8982 420.9169 433.8401 436.7939 452.9081 468.9169 513.9461 519.9479 520.0086 575.0250 586.7831 642.0304 642.9839 662.3444 668.0898 701.8018 718.6107 733.5204 735.0827 757.5469 760.9849 799.4233 807.2004 841.3342 853.4504 867.2771 868.0697 883.1643 887.6555 900.6099 930.1316 947.4271 951.3787 957.2061 987.0788 987.1013 1018.0769 1018.5935 1029.2477 1036.8287 1047.6649 1055.4915 1098.3181 1115.1641 1123.1181 1124.9648 1133.6216 1172.3465 1172.3548 1209.9623 1218.1361 1228.8059 1232.1863 1247.5063 1256.5187 1265.2096 1298.1832 1313.9515 1321.9583 1334.8039 1344.7873 1356.2431 1358.9433 1365.2427 1366.8458 1416.9171 1417.1857 1461.0639 1461.1055 1461.9672 1463.3450 1469.2276 1470.7318 1518.3076 1563.5178 1563.5711 1599.3796 1600.1160 1632.5989 1645.7925 2970.3796 2976.0388 2981.0823 2982.0782 3025.8780 3039.9473 3071.6758 3072.4337 3090.9736 3091.3842 3131.7804 3131.7921 3144.4383 3144.4430 3160.7443 3160.7529 3175.0839 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