Gaussian 09 GINC-KIMIK2024 CBGUSER 000226215 EM64L-G09RevD.01 8-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 343.11879999999974 0 1 AuxInfo=1/0/N:21,19,15,13,16,17,22,23,18,12,14,8,24,20,10,9,7,6,11,5,2,1,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:36ClClOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s5;s5;s6;s7;s4s9s10;s6;s7;s9;s10;s8;s8;s12;s13;s1s14s18;s15s19;s16;s17;s2s22s23;s12;s13;s14;s3;s15;s16;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20491.inp" -scrdir="/scratch/" chk=000226215.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000226215 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 35 35 16 16 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 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 21 22 22 23 23 20 24 5 28 11 6 7 8 9 12 10 13 16 17 11 14 11 15 18 25 19 26 20 27 21 29 22 30 23 31 20 32 21 33 34 24 35 24 36 1.7214 1.726 1.4451 0.983 1.2136 1.5231 1.5232 1.5235 1.4025 1.4025 1.4034 1.3998 1.4035 1.4014 1.497 1.4023 1.4908 1.4034 1.3959 1.094 1.3982 1.0927 1.3954 1.0958 1.3967 1.0946 1.3963 1.0912 1.3975 1.0944 1.3989 1.0913 1.3988 1.0906 1.0897 1.3975 1.0901 1.3961 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 3 6 6 7 5 5 9 5 5 10 5 5 16 6 6 11 7 7 11 4 4 9 6 6 18 7 7 19 9 9 20 10 10 21 8 8 22 8 8 23 12 12 20 13 13 21 1 1 14 15 15 19 16 16 24 17 17 24 2 2 22 3 5 5 5 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 24 24 24 28 6 7 8 7 8 8 9 12 12 10 13 13 16 17 17 11 14 14 11 15 15 9 10 10 18 25 25 19 26 26 20 27 27 21 29 29 22 30 30 23 31 31 20 32 32 21 33 33 14 18 18 19 34 34 24 35 35 24 36 36 22 23 23 110.1475 108.1028 108.4317 105.6352 113.8637 110.1711 110.2673 121.322 118.6942 119.972 121.2944 118.8565 119.836 119.4116 120.3108 120.2777 121.3616 120.166 118.4696 121.4927 119.8342 118.6711 121.6203 122.1957 116.1707 120.3874 119.2546 120.358 120.0769 119.394 120.5289 118.8251 119.8404 121.3341 120.164 119.1152 120.7207 120.0941 120.2656 119.6403 120.1269 119.7264 120.1467 118.827 120.658 120.5144 120.2054 119.7928 120.0012 119.1068 119.0742 121.8191 119.8794 119.9829 120.1375 118.7005 120.6406 120.6589 118.6908 120.6131 120.6961 118.9125 118.9775 122.11 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 3 3 7 7 8 8 3 3 6 6 8 8 3 3 6 6 7 7 5 5 12 12 5 5 9 9 5 5 13 13 5 5 10 10 5 5 17 17 5 5 16 16 6 6 14 14 6 6 11 11 7 7 15 15 7 7 11 11 6 6 25 25 7 7 26 26 9 9 27 27 10 10 29 29 8 8 30 30 8 8 31 31 12 12 32 32 13 13 33 33 16 16 35 35 17 17 36 36 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 16 16 16 16 17 17 17 17 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 6 7 8 9 12 9 12 9 12 10 13 10 13 10 13 16 17 16 17 16 17 11 14 11 14 18 25 18 25 11 15 11 15 19 26 19 26 22 30 22 30 23 31 23 31 4 10 4 10 20 27 20 27 4 9 4 9 21 29 21 29 20 32 20 32 21 33 21 33 1 18 1 18 19 34 19 34 24 35 24 35 24 36 24 36 1 14 1 14 15 34 15 34 2 23 2 23 2 22 2 22 64.0043 -59.8853 -178.0775 -139.2702 41.9785 -18.7161 162.5326 105.7586 -72.9927 139.1387 -42.1812 18.7692 -162.5508 -105.6538 73.0262 -179.9324 0.0975 -63.4094 116.6204 63.1097 -116.8604 2.4219 -178.2009 -178.8425 0.5347 178.7346 -1.2559 -0.034 179.9755 -2.492 178.0339 178.8407 -0.6334 -178.5809 1.2286 0.1188 179.9284 179.9957 -0.042 -0.0341 179.9281 179.9998 0.0273 0.0299 -179.9426 -166.7126 14.5855 13.8999 -164.802 -0.6324 179.1355 178.7626 -1.4694 166.7589 -14.5473 -13.7611 164.9327 0.6853 -179.1693 -178.8036 1.3418 -0.3531 179.9379 179.6373 -0.0717 0.3487 -179.9536 -179.4587 0.2391 -179.7716 0.2414 0.4641 -179.523 -0.2198 179.9431 179.6325 -0.2046 0.0179 -179.9778 -179.9446 0.0597 -0.0097 179.9933 179.9627 -0.0344 -179.7369 0.2501 -0.0274 179.9596 -0.2982 179.5387 -179.9953 -0.1584 179.9913 0.0024 -0.013 179.9981 -179.9954 -0.0065 0.0016 179.9905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 216 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 36 36 36 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= 15576 NPrTT= 79144 LenC2= 13417 LenP2D= 42761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.85D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00233 0.00969 0.01090 0.01273 0.01360 0.01517 0.01580 0.01727 0.01773 0.01955 0.02083 0.02087 0.02088 0.02090 0.02093 0.02099 0.02103 0.02105 0.02110 0.02113 0.02120 0.02121 0.02123 0.02128 0.02131 0.02131 0.02132 0.02134 0.02151 0.04153 0.05470 0.08546 0.11191 0.14604 0.15404 0.15883 0.15978 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16024 0.16070 0.16419 0.19089 0.20944 0.21999 0.22028 0.22524 0.22679 0.23200 0.23876 0.24474 0.24584 0.24855 0.24973 0.24986 0.25009 0.25043 0.25850 0.28985 0.29315 0.29621 0.32531 0.33143 0.33168 0.33963 0.34166 0.34292 0.34358 0.34509 0.34661 0.34694 0.34750 0.34813 0.34857 0.34977 0.35214 0.38320 0.39290 0.41337 0.41634 0.41732 0.41803 0.42441 0.44520 0.44997 0.45370 0.45447 0.45626 0.45742 0.45852 0.45969 0.46120 0.46216 0.46786 0.50080 0.51464 0.95876 RFO step: Lambda=-2.27608836D-08. 1 2 3 0.00196865 0.00000166 0.00000000 0.00000105 0.00000043 0.00000043 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 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 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 3.44121 3.44771 2.80808 1.87311 2.40246 2.89800 2.90403 2.92347 2.68355 2.67757 2.68719 2.67617 2.67781 2.67171 2.82937 2.68495 2.82077 2.68656 2.66117 2.06742 2.66327 2.06791 2.64297 2.06716 2.65512 2.06878 2.66513 2.07092 2.67257 2.06462 2.67138 2.06708 2.68080 2.07029 2.06925 2.66297 2.06681 2.65762 2.06719 1.88181 1.90327 1.90606 1.83959 1.97868 1.91993 1.91107 2.13699 2.06722 2.07839 2.13652 2.06600 2.08002 2.08797 2.11232 2.08278 2.12309 2.10065 2.05913 2.12232 2.09300 2.06748 2.11434 2.12384 2.04460 2.11146 2.07745 2.09427 2.10495 2.07569 2.10254 2.07868 2.06900 2.13550 2.10311 2.05628 2.12378 2.10816 2.10067 2.07435 2.10362 2.08174 2.09780 2.07349 2.10965 2.10003 2.09804 2.09115 2.09398 2.08570 2.07382 2.12367 2.08721 2.09868 2.09729 2.07166 2.10793 2.10359 2.07541 2.10541 2.10236 2.07753 2.08093 2.12472 1.11142 -1.05944 -3.11112 -2.33795 0.84073 -0.21044 2.96823 1.93581 -1.16870 2.34034 -0.84023 0.21439 -2.96618 -1.93674 1.16587 -3.05306 0.10535 -1.00364 2.15477 1.18183 -1.94294 0.06718 -3.10208 -3.11172 0.00220 3.10768 -0.03313 0.00190 -3.13890 -0.07478 3.09715 3.10610 -0.00515 -3.10491 0.03388 -0.00101 3.13778 -3.12302 0.02042 0.00204 -3.13771 3.12478 -0.02297 -0.00005 3.13539 -3.08333 0.08853 0.08530 -3.02602 -0.00137 -3.14054 3.11355 -0.02562 3.08752 -0.08452 -0.08398 3.02717 0.00423 3.14153 -3.10797 0.02933 -0.00669 3.14004 3.13411 -0.00235 0.00816 -3.13972 -3.13059 0.00472 3.13890 -0.00361 -0.00521 3.13547 0.00287 -3.14096 -3.13426 0.00509 -0.00150 3.14138 3.13828 -0.00203 -0.00243 3.13914 -3.13780 0.00377 -3.13490 0.00761 0.00158 -3.13909 -0.00906 3.13477 3.13882 -0.00053 -3.14100 -0.00106 -0.00069 3.13925 -3.14024 0.00301 0.00137 -3.13856 -0.00001 -0.00001 -0.00006 -0.00001 -0.00006 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00006 -0.00007 -0.00025 -0.00004 -0.00004 -0.00003 0.00004 0.00008 0.00003 -0.00006 0.00004 -0.00006 -0.00006 0.00003 0.00000 -0.00003 -0.00003 -0.00004 0.00005 0.00000 0.00003 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00005 -0.00001 -0.00002 0.00000 -0.00006 -0.00001 -0.00005 0.00000 0.00000 -0.00006 -0.00001 0.00002 -0.00001 0.00008 0.00011 0.00010 0.00003 -0.00001 0.00002 -0.00025 -0.00013 0.00008 0.00005 -0.00017 0.00013 0.00003 0.00014 -0.00016 0.00002 -0.00004 -0.00001 0.00005 -0.00003 -0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00005 -0.00003 0.00006 -0.00003 -0.00003 0.00004 -0.00001 -0.00001 0.00002 -0.00001 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-0.00009 -0.00007 0.00001 -0.00003 -0.00003 -0.00007 0.00002 0.00006 0.00003 0.00007 0.00006 0.00005 -0.00008 0.00001 -0.00002 0.00001 -0.00001 0.00010 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00001 -0.00008 -0.00001 -0.00002 0.00003 0.00002 -0.00003 0.00001 -0.00004 0.00000 0.00003 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00004 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00003 0.00003 -0.00003 -0.00007 0.00000 0.00005 0.00009 0.00011 0.00014 0.00002 0.00005 -0.00005 -0.00005 -0.00011 -0.00011 -0.00007 -0.00007 0.00021 0.00037 0.00025 0.00042 0.00022 0.00038 0.00010 0.00004 0.00006 0.00000 -0.00007 -0.00004 -0.00003 0.00000 -0.00009 -0.00006 -0.00009 -0.00006 0.00006 0.00006 0.00006 0.00006 0.00009 0.00011 -0.00007 -0.00005 -0.00005 -0.00006 0.00011 0.00010 -0.00027 -0.00030 -0.00021 -0.00024 0.00004 0.00005 -0.00002 -0.00001 0.00026 0.00029 0.00023 0.00026 0.00000 0.00001 0.00003 0.00005 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00003 -0.00005 -0.00004 -0.00007 0.00006 0.00004 0.00004 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00008 -0.00003 -0.00006 -0.00002 0.00000 0.00003 0.00003 0.00005 -0.00006 -0.00004 -0.00004 -0.00002 -0.00003 0.00003 -0.00004 0.00002 0.00007 0.00000 0.00002 -0.00004 0.00000 -0.00002 -0.00033 -0.00004 -0.00006 -0.00002 0.00003 0.00018 0.00001 -0.00005 0.00004 -0.00006 -0.00005 0.00002 0.00001 -0.00001 -0.00003 -0.00004 0.00005 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00001 0.00000 -0.00005 -0.00001 -0.00004 0.00000 -0.00001 -0.00006 -0.00002 0.00001 -0.00001 0.00007 0.00014 0.00012 0.00004 0.00000 0.00003 -0.00033 -0.00014 0.00006 0.00007 -0.00015 0.00010 0.00004 0.00010 -0.00015 0.00005 -0.00002 -0.00002 0.00003 -0.00003 -0.00002 0.00004 -0.00004 0.00002 0.00002 -0.00005 -0.00003 0.00008 -0.00004 0.00005 -0.00001 -0.00005 0.00005 0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00007 -0.00001 0.00008 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00005 -0.00005 0.00003 0.00001 -0.00002 -0.00005 0.00007 0.00029 0.00011 0.00042 -0.00172 -0.00139 -0.00146 -0.00113 -0.00187 -0.00154 0.00179 0.00147 0.00151 0.00120 0.00172 0.00141 0.00188 0.00235 0.00208 0.00256 0.00187 0.00235 0.00054 0.00039 0.00022 0.00007 -0.00042 -0.00038 -0.00010 -0.00006 -0.00066 -0.00049 -0.00034 -0.00017 0.00047 0.00040 0.00016 0.00009 0.00044 0.00053 -0.00003 0.00006 -0.00037 -0.00060 0.00010 -0.00013 0.00029 0.00042 0.00043 0.00057 0.00005 0.00008 -0.00010 -0.00007 -0.00022 -0.00036 -0.00039 -0.00052 0.00003 0.00000 0.00019 0.00016 0.00002 -0.00002 -0.00002 -0.00006 0.00001 -0.00001 0.00008 0.00006 -0.00008 -0.00013 -0.00012 -0.00016 0.00013 0.00008 0.00016 0.00011 -0.00003 0.00003 -0.00011 -0.00005 -0.00012 -0.00008 0.00011 0.00015 0.00005 0.00010 0.00010 0.00014 -0.00015 -0.00010 -0.00013 -0.00008 -0.00002 0.00000 -0.00007 -0.00005 0.00009 0.00007 0.00005 0.00003 3.44120 3.44770 2.80776 1.87308 2.40240 2.89798 2.90407 2.92365 2.68356 2.67752 2.68723 2.67612 2.67776 2.67173 2.82938 2.68494 2.82074 2.68653 2.66121 2.06742 2.66329 2.06792 2.64298 2.06716 2.65514 2.06878 2.66517 2.07090 2.67256 2.06462 2.67133 2.06707 2.68077 2.07029 2.06925 2.66291 2.06680 2.65763 2.06717 1.88188 1.90341 1.90618 1.83964 1.97868 1.91996 1.91073 2.13685 2.06728 2.07846 2.13637 2.06610 2.08006 2.08807 2.11216 2.08283 2.12307 2.10062 2.05917 2.12229 2.09299 2.06752 2.11430 2.12386 2.04461 2.11141 2.07742 2.09435 2.10491 2.07574 2.10254 2.07863 2.06905 2.13550 2.10310 2.05631 2.12377 2.10813 2.10069 2.07436 2.10361 2.08175 2.09781 2.07347 2.10966 2.10005 2.09805 2.09113 2.09398 2.08563 2.07380 2.12375 2.08722 2.09867 2.09729 2.07163 2.10792 2.10364 2.07536 2.10545 2.10237 2.07751 2.08088 2.12480 1.11171 -1.05933 -3.11070 -2.33967 0.83934 -0.21190 2.96710 1.93394 -1.17024 2.34213 -0.83877 0.21591 -2.96499 -1.93501 1.16727 -3.05118 0.10770 -1.00156 2.15732 1.18371 -1.94059 0.06773 -3.10169 -3.11151 0.00226 3.10726 -0.03350 0.00180 -3.13896 -0.07544 3.09666 3.10576 -0.00533 -3.10444 0.03428 -0.00086 3.13787 -3.12258 0.02094 0.00202 -3.13765 3.12440 -0.02358 0.00005 3.13525 -3.08304 0.08895 0.08574 -3.02545 -0.00132 -3.14046 3.11345 -0.02569 3.08730 -0.08487 -0.08436 3.02665 0.00426 3.14154 -3.10778 0.02949 -0.00667 3.14002 3.13409 -0.00241 0.00817 -3.13973 -3.13052 0.00478 3.13882 -0.00374 -0.00532 3.13530 0.00301 -3.14088 -3.13409 0.00521 -0.00153 3.14141 3.13817 -0.00208 -0.00255 3.13906 -3.13769 0.00392 -3.13485 0.00770 0.00168 -3.13895 -0.00921 3.13467 3.13869 -0.00061 -3.14101 -0.00106 -0.00076 3.13919 -3.14015 0.00308 0.00143 -3.13853 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000008 0.008588 0.001969 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.771086e-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 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 21 22 22 23 23 20 24 5 28 11 6 7 8 9 12 10 13 16 17 11 14 11 15 18 25 19 26 20 27 21 29 22 30 23 31 20 32 21 33 34 24 35 24 36 1.821 1.8245 1.486 0.9912 1.2713 1.5336 1.5367 1.547 1.4201 1.4169 1.422 1.4162 1.417 1.4138 1.4972 1.4208 1.4927 1.4217 1.4082 1.094 1.4093 1.0943 1.3986 1.0939 1.405 1.0948 1.4103 1.0959 1.4143 1.0925 1.4136 1.0939 1.4186 1.0956 1.095 1.4092 1.0937 1.4064 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 3 3 3 6 6 7 5 5 9 5 5 10 5 5 16 6 6 11 7 7 11 4 4 9 6 6 18 7 7 19 9 9 20 10 10 21 8 8 22 8 8 23 12 12 20 13 13 21 1 1 14 15 15 19 16 16 24 17 17 24 2 2 22 3 5 5 5 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 24 24 24 28 6 7 8 7 8 8 9 12 12 10 13 13 16 17 17 11 14 14 11 15 15 9 10 10 18 25 25 19 26 26 20 27 27 21 29 29 22 30 30 23 31 31 20 32 32 21 33 33 14 18 18 19 34 34 24 35 35 24 36 36 22 23 23 107.8198 109.0495 109.2092 105.4009 113.37 110.0037 109.4961 122.4407 118.4428 119.083 122.4137 118.3731 119.1762 119.6319 121.0268 119.3344 121.644 120.3582 117.9796 121.5999 119.9203 118.4577 121.1429 121.6869 117.1468 120.9779 119.0293 119.9928 120.6048 118.9283 120.4667 119.0998 118.5452 122.3549 120.4994 117.8162 121.6839 120.789 120.3594 118.8516 120.5288 119.2751 120.1951 118.8023 120.8743 120.3227 120.2086 119.814 119.9765 119.5017 118.8209 121.6774 119.5883 120.2455 120.166 118.6974 120.7757 120.5268 118.9124 120.6313 120.4563 119.0339 119.2284 121.7376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 28 3 3 7 7 8 8 3 3 6 6 8 8 3 3 6 6 7 7 5 5 12 12 5 5 9 9 5 5 13 13 5 5 10 10 5 5 17 17 5 5 16 16 6 6 14 14 6 6 11 11 7 7 15 15 7 7 11 11 6 6 25 25 7 7 26 26 9 9 27 27 10 10 29 29 8 8 30 30 8 8 31 31 12 12 32 32 13 13 33 33 16 16 35 35 17 17 36 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 16 16 16 16 17 17 17 17 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 6 7 8 9 12 9 12 9 12 10 13 10 13 10 13 16 17 16 17 16 17 11 14 11 14 18 25 18 25 11 15 11 15 19 26 19 26 22 30 22 30 23 31 23 31 4 10 4 10 20 27 20 27 4 9 4 9 21 29 21 29 20 32 20 32 21 33 21 33 1 18 1 18 19 34 19 34 24 35 24 35 24 36 24 36 1 14 1 14 15 34 15 34 2 23 2 23 2 22 2 63.6797 -60.7016 -178.2539 -133.9547 48.1701 -12.0576 170.0673 110.9138 -66.9613 134.0919 -48.1418 12.2839 -169.9498 -110.9669 66.7994 -174.9275 6.036 -57.5045 123.4591 67.7141 -111.3224 3.8494 -177.7361 -178.2886 0.1259 178.057 -1.8979 0.1089 -179.846 -4.2844 177.4537 177.9665 -0.2953 -177.8982 1.9415 -0.0579 179.7818 -178.9357 1.1697 0.1172 -179.7774 179.0365 -1.3163 -0.0028 179.6444 -176.6617 5.0726 4.8875 -173.3782 -0.0784 -179.9396 178.3932 -1.468 176.902 -4.8424 -4.8115 173.4441 0.2426 179.9966 -178.0735 1.6805 -0.3834 179.9109 179.5711 -0.1346 0.4674 -179.8924 -179.3698 0.2703 179.846 -0.2067 -0.2983 179.649 0.1646 -179.9639 -179.5797 0.2918 -0.086 179.9877 179.8101 -0.1162 -0.1391 179.8597 -179.783 0.2158 -179.6166 0.4358 0.0907 -179.8569 -0.5191 179.6093 179.8414 -0.0302 -179.9659 -0.0609 -0.0395 179.8656 -179.9226 0.1726 0.0786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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5.885557 6.442673 4.944688 4.776446 6.985199 6.861429 2.826481 1.414265 6.136627 5.936248 7.042510 6.887667 2.459390 0.000000 8.598586 1.824452 4.977071 7.404942 4.359226 5.096449 5.067323 2.812404 5.999751 5.973700 6.399428 5.312462 5.256636 6.940169 6.889671 2.425585 2.429233 6.348550 6.277864 7.073414 7.026619 1.409184 1.406351 0.000000 4.964755 6.585210 2.641905 5.823473 2.706979 2.170020 4.204141 3.009026 3.433494 4.969872 4.713297 1.094033 5.162042 3.920931 6.371771 3.835729 3.368134 2.172632 6.512530 3.424807 7.033764 4.760326 4.389208 4.973105 0.000000 8.819450 6.514456 2.642475 5.825859 2.704960 4.198698 2.168466 2.996567 4.963487 3.435097 4.708982 5.158449 1.094293 6.365554 3.915777 3.963595 3.154645 6.509370 2.178914 7.002234 3.446254 4.837260 4.197809 4.913323 5.045836 0.000000 2.955597 9.322614 5.755815 2.469381 4.755223 3.444130 4.944301 5.618657 2.168109 4.148794 2.670685 3.920514 6.332407 1.093896 5.075609 5.443858 6.923397 3.457970 6.965328 2.188654 6.430587 6.625670 7.895160 7.746672 5.014472 7.063037 0.000000 6.699767 7.723637 0.991210 5.303570 2.022896 2.649923 2.631129 3.281654 3.639209 3.630127 4.113465 3.144335 3.109209 4.722959 4.704699 4.528751 3.671550 4.341799 4.306309 4.989333 4.986385 5.735801 5.083669 5.940214 3.058709 3.018170 5.589833 0.000000 7.776108 9.260300 5.757441 2.479913 4.752581 4.942911 3.438362 5.605509 4.148855 2.161513 2.666298 6.331984 3.915769 5.068186 1.094750 5.521874 6.818200 6.971374 3.445742 6.411312 2.188235 6.666923 7.783862 7.697472 7.064353 5.009947 4.909741 5.573270 0.000000 6.219138 4.958317 4.172850 4.069619 2.764865 2.890741 3.066830 2.186023 3.084526 3.246670 3.231833 3.735238 4.002082 4.032926 4.273747 1.095884 3.440748 4.549892 4.869420 4.652394 4.984631 2.163693 3.922306 3.415346 4.159210 4.400133 4.616014 4.780806 4.817754 0.000000 8.109658 4.973946 2.256540 7.034533 2.770768 3.902475 3.762076 2.168686 5.222985 5.121205 5.776463 4.029428 3.754463 6.343166 6.170636 3.430811 1.092548 5.389931 5.089652 6.390907 6.163271 3.924172 2.179004 3.423640 3.346879 3.007090 7.324025 3.196571 7.175020 4.341371 0.000000 2.917363 8.235549 4.928974 6.152584 4.716931 3.452824 5.998502 5.131129 3.926015 6.273194 5.422183 2.181868 7.211779 3.442049 7.661498 5.478914 5.726645 1.093853 8.435329 2.180882 8.635711 6.335027 6.551199 6.809231 2.516459 7.322407 4.359683 5.037592 8.063572 5.418000 5.843156 0.000000 10.350990 8.119417 4.924589 6.157157 4.709315 5.988972 3.444162 5.109420 6.264406 3.922595 5.414226 7.203446 2.172969 7.649799 3.433181 5.637069 5.486931 8.429471 1.095551 8.601451 2.183067 6.432812 6.303578 6.717680 7.316837 2.508898 8.058590 4.989137 4.356439 5.753644 5.480802 9.366799 0.000000 9.938481 9.362221 6.127194 4.906588 5.474387 6.281519 3.939133 6.120685 5.973834 3.447491 4.676622 7.673532 3.443439 7.161601 2.173260 6.265543 6.966696 8.628558 2.184650 8.382730 1.095002 7.209359 7.833190 7.923219 8.126168 4.351637 7.225653 6.007434 2.531634 5.924480 7.173147 9.683465 2.516254 0.000000 7.957379 2.924041 5.860950 6.426656 4.744789 5.089306 5.166287 3.452147 5.503016 5.570882 5.707893 5.522872 5.662111 6.262220 6.375356 2.182598 3.925349 6.278412 6.455311 6.597830 6.780000 1.093709 3.447622 2.178925 5.599403 5.737361 6.835921 6.688867 6.931853 2.498846 5.017869 6.877932 7.076687 7.594764 0.000000 9.519776 2.924659 4.707085 8.630152 4.761277 5.737921 5.621131 3.449154 6.945585 6.849977 7.464678 5.737120 5.503158 7.962421 7.790219 3.920363 2.184785 6.922208 6.636216 7.932306 7.702282 3.447764 1.093908 2.175786 5.034965 4.765666 8.905626 5.680975 8.751224 5.016157 2.521120 7.226733 6.868691 8.618281 4.346676 0.000000 0.2355830 0.1495756 0.1076367 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= 263 266 266 267 267 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 15576 NPrTT= 79144 LenC2= 13348 LenP2D= 42412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.96D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 266 266 266 266 266 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1838.14487753680 -1838.18946954270 -0.044592005896 -1838.42881092690 -0.239341384196 -1838.40366129546 0.025149631438 -1838.51134452178 -0.107683226319 -1838.51875761743 -0.007413095648 -1838.51980949098 -0.001051873557 -1838.52001244476 -0.000202953781 -1838.52003162145 -0.000019176688 -1838.51975053184 0.000281089614 -1838.51974903261 0.000001499233 -1838.51975152705 -0.000002494440 -1838.51975164730 -0.000000120259 -1838.51975175932 -0.000000112019 -1838.51975176278 -0.000000003457 -1838.51975176332 -0.000000000544 -1838.51975176333 -0.000000000005 -1838.51975176323 0.000000000105 -1838.51975176 18 1.832697095957e+03 -8.696628748568e+03 2.839678104384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188532. IVT= 257182 IEndB= 257182 NGot= 939524096 MDV= 165429445 LenX= 165429445 LenY= 165350604 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.71558512e-01 -7.04814745e-01 -1.33098350e+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 17 17 8 8 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 0.036541276 0.028081863 0.009860430 -0.037658426 0.017995160 0.019811099 -0.010270812 0.003754642 -0.021576225 0.046266249 -0.019000869 0.063120473 0.005594238 -0.002057450 0.001004028 -0.005391983 -0.006892295 -0.001504756 0.002379626 0.008604240 -0.001481232 0.003325533 -0.001804970 -0.001435698 -0.000799235 -0.005197782 0.004652563 0.003531019 0.003454372 0.004762892 -0.039509045 0.017667969 -0.055874358 -0.007048633 0.004213933 -0.006276066 -0.008439042 0.000693444 -0.006555485 0.006154934 0.000568260 0.004641246 0.005867104 -0.008054057 0.007541867 0.004507764 -0.001892415 0.002790903 0.000436573 -0.000520012 -0.011567860 -0.003744802 0.005418513 -0.006029120 -0.008595720 -0.004338798 -0.006899191 -0.017506158 -0.018529171 -0.001308172 0.004678370 -0.009221392 0.006696949 0.003274498 -0.001306913 0.006821387 -0.002942750 0.001222196 -0.003897286 0.017256208 -0.008255986 -0.009946126 0.000053292 -0.000139446 0.000301781 -0.000602524 0.000735309 -0.000414566 -0.001195061 -0.000509296 -0.000831746 0.005230706 -0.002512588 -0.001222646 0.000676723 0.001280803 0.000070737 0.001600261 -0.000629583 0.002331635 0.000786310 -0.000341494 0.001901268 0.000843032 0.001791205 -0.000582695 -0.002086197 -0.002289734 -0.001431650 0.000317419 -0.003647947 0.000900358 -0.000904491 0.000467498 0.002531736 -0.002626255 0.001192787 -0.000906473 0.063120473 0.013266405 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1838.53810221814 -1838.53823395530 -0.000131737152 -1838.53823348641 0.000000468887 -1838.53815280760 0.000080678814 -1838.53815161447 0.000001193128 -1838.53815349627 -0.000001881805 -1838.53815354528 -0.000000049006 -1838.53815361836 -0.000000073077 -1838.53815361992 -0.000000001568 -1838.53815362060 -0.000000000681 -1838.53815362067 -0.000000000061 -1838.53815362066 0.000000000003 -1838.53815362 12 1.831380734769e+03 -8.625724429850e+03 2.804934237751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188532. IVT= 257182 IEndB= 257182 NGot= 939524096 MDV= 165429445 LenX= 165429445 LenY= 165350604 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 -100.713322 -100.706787 -18.790309 -18.765473 -10.003841 -10.003458 -9.984502 -9.974586 -9.947877 -9.945244 -9.944736 -9.941577 -9.938071 -9.937943 -9.935445 -9.934802 -9.932438 -9.929042 -9.928299 -9.928274 -9.927489 -9.927018 -9.926641 -9.923070 -9.192313 -9.185804 -7.018141 -7.011541 -7.004374 -7.003896 -6.997870 -6.997491 -0.961854 -0.959443 -0.830503 -0.818124 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1.15204 -0.27032 -1.61415 -1.86964 -0.01845 -0.36683 0.00375 0.00002 0.00418 0.01819 -0.09893 -0.03097 -0.25290 -0.03644 -0.04103 -0.06530 -0.00541 0.03207 -0.08547 0.03506 0.12043 0.05676 -0.00576 0.00605 0.00032 -0.04460 0.01216 -0.01961 -0.00132 0.00348 -0.06236 -0.04782 -0.01167 -0.05725 -0.00103 0.00446 -0.05167 -0.00814 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74384 1.22401 0.97472 1.01012 1.09002 0.92620 1.79055 1.79535 1.80154 0.22837 0.22788 0.22767 0.76690 0.82922 0.90512 0.73385 0.81611 0.94855 0.74383 1.22402 0.97459 1.01039 1.08787 0.92790 1.78843 1.79950 1.79962 0.22849 0.22805 0.22753 0.74034 0.87665 0.88366 0.69275 0.92201 0.89940 1.13236 0.85939 0.94435 0.93203 1.15920 1.30550 0.96779 0.38122 0.50555 0.27364 1.13254 0.85914 0.97638 0.86615 1.07303 1.28663 1.00186 0.30389 0.41953 0.29159 1.17441 0.81358 0.72645 0.69982 0.90551 0.90436 0.71906 0.09769 0.04904 0.04774 1.17437 0.81365 0.74944 0.43712 0.86211 0.90006 0.82872 -0.11918 -0.08167 0.11036 1.17438 0.81364 0.75069 0.43706 0.87184 0.88770 0.82576 -0.09975 -0.09905 0.11692 1.17439 0.81387 0.75074 0.42759 0.87106 0.79668 0.91719 -0.12619 0.16179 -0.21867 1.17433 0.81371 0.74783 0.51145 0.88379 0.89329 0.83626 -0.02764 -0.00890 0.09066 1.17432 0.81373 0.74742 0.50546 0.86552 0.91481 0.83656 0.00990 -0.04591 0.09122 1.17455 0.81352 0.78129 0.44893 0.81617 0.90770 0.76474 0.12760 0.16949 0.13489 1.17437 0.81394 0.75294 0.55626 0.89273 0.89234 0.83268 0.16522 0.05173 0.22567 1.17436 0.81394 0.75222 0.55708 0.87425 0.91381 0.83166 0.20632 0.01293 0.22821 1.17435 0.81393 0.75202 0.56151 0.89890 0.88654 0.83506 0.19746 0.00526 0.19493 1.17439 0.81397 0.75580 0.56202 0.88066 0.90583 0.81996 0.16193 0.08046 0.20627 1.17437 0.81397 0.75164 0.55355 0.91159 0.78576 0.92018 0.15076 0.20754 0.09414 1.17438 0.81403 0.75144 0.57044 0.88006 0.77500 0.96090 0.03516 0.20215 0.24199 1.17439 0.81404 0.75488 0.54319 0.86309 0.93199 0.81522 0.01284 0.17638 0.12929 1.17443 0.81409 0.75797 0.54103 0.86532 0.92276 0.80864 0.13724 0.05844 0.14446 1.17449 0.81394 0.74652 0.68666 0.80166 0.87250 0.86197 0.02745 0.00945 0.13619 1.17441 0.81412 0.75450 0.54967 0.85463 0.93772 0.81460 0.05187 0.14996 0.13667 1.17438 0.81407 0.75342 0.52737 0.88103 0.79064 0.94598 -0.02855 0.19489 0.15369 1.17438 0.81407 0.75195 0.52884 0.91982 0.79329 0.90368 0.15258 0.21006 -0.05027 1.17451 0.81398 0.75066 0.65970 0.79522 0.81421 0.92027 -0.00136 0.20751 -0.01430 0.51196 0.20448 0.51358 0.20898 0.50447 0.18595 0.48397 0.16087 0.50973 0.20269 0.51470 0.24256 0.51027 0.19584 0.51065 0.22770 0.51490 0.24964 0.51483 0.24485 0.51112 0.23098 0.51151 0.23254 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 Cl Cl O O 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 -0.040009 -0.055025 -0.461026 -0.210742 -0.137678 0.325015 0.320818 0.431542 0.085213 0.086969 -0.138891 -0.357857 -0.364785 -0.319973 -0.361301 -0.363517 -0.405564 -0.215330 -0.224380 -0.130830 -0.238148 -0.206937 -0.198384 -0.120405 0.283559 0.277441 0.309581 0.355151 0.287571 0.242741 0.293894 0.261652 0.235457 0.240322 0.257903 0.255953 0.00000 -5.00600226e-01 -7.40995367e-01 -1.24361116e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2724 -1.8834 -3.1609 3.8933 -170.8732 -142.2017 -147.8505 5.3553 -0.7092 -0.9843 -17.2314 11.4401 5.7913 5.3553 -0.7092 -0.9843 24.2793 -185.9196 -54.1807 -3.5221 -65.2581 -65.2565 -1.3878 -29.3008 -33.4745 4.9542 -7614.8932 -4201.1127 -1159.8444 -78.4254 240.6368 -37.2015 -232.3005 53.1376 -92.0639 -2087.6142 -1410.4010 -969.1101 -59.8237 56.5800 -28.2822 0 -1838.5381536 5.86E-9 1.639E-5 -12.8111242,8.5054096,4.3057146,3.9815105,-0.5272764,-0.7317777 C01 [X(C20H12Cl2O2)] -0.5006002 -0.7409954 -1.2436112 @ -0.000002317 -0.000008471 0.000011513 0.000006551 -0.000003179 -0.000004975 0.000022066 -0.000004479 0.000061647 -0.000041740 0.000016772 -0.000038605 0.000029339 -0.000010489 -0.000081056 0.000014933 0.000025307 0.000001495 -0.000029102 -0.000009937 -0.000004980 -0.000032643 0.000021497 0.000036794 -0.000011559 -0.000009380 0.000008161 0.000008090 -0.000003101 0.000012416 0.000032119 -0.000027805 0.000026315 -0.000004084 -0.000007301 -0.000003949 0.000005087 0.000009338 -0.000009420 0.000017359 0.000005197 0.000013679 -0.000005113 0.000003773 -0.000008321 0.000011394 -0.000009190 -0.000004468 0.000005164 -0.000008817 -0.000005392 0.000018376 0.000011104 0.000016767 0.000002388 0.000001222 -0.000003660 -0.000020841 -0.000013274 -0.000000057 -0.000007671 0.000005014 -0.000010599 -0.000025945 0.000007153 0.000008421 -0.000014402 0.000011734 -0.000005179 0.000024636 -0.000005975 0.000001888 0.000002475 -0.000002651 0.000004692 0.000000885 0.000004080 -0.000007499 0.000000767 -0.000006106 0.000001544 -0.000011226 0.000010380 0.000001715 -0.000003405 -0.000006645 -0.000005847 -0.000000741 -0.000002037 -0.000004512 0.000005673 0.000005227 -0.000000908 0.000005927 -0.000004110 0.000009296 -0.000000887 0.000002624 -0.000009512 -0.000006571 0.000000625 -0.000007268 0.000000384 -0.000003355 -0.000003368 0.000004632 0.000005252 0.000003232 343.11879999999974 AuxInfo=1/0/N:21,19,15,13,16,17,22,23,18,12,14,8,24,20,10,9,7,6,11,5,2,1,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:36ClClOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s5;s5;s6;s7;s4s9s10;s6;s7;s9;s10;s8;s8;s12;s13;s1s14s18;s15s19;s16;s17;s2s22s23;s12;s13;s14;s3;s15;s16;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000226215 EM64L-G09RevD.01 8-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C20H12Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.11879999999974 0 1 AuxInfo=1/0/N:21,19,15,13,16,17,22,23,18,12,14,8,24,20,10,9,7,6,11,5,2,1,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:36ClClOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s5;s5;s6;s7;s4s9s10;s6;s7;s9;s10;s8;s8;s12;s13;s1s14s18;s15s19;s16;s17;s2s22s23;s12;s13;s14;s3;s15;s16;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18742.inp" -scrdir="/scratch/" chk=000226215-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000226215 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 35 35 16 16 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 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000141 0.000034 0.123519 0.028764 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.139264e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2150.8713724041 280 648 280 91 91 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 36 36 36 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 0 343.11879999999974 AuxInfo=1/0/N:21,19,15,13,16,17,22,23,18,12,14,8,24,20,10,9,7,6,11,5,2,1,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:36ClClOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s5;s5;s6;s7;s4s9s10;s6;s7;s9;s10;s8;s8;s12;s13;s1s14s18;s15s19;s16;s17;s2s22s23;s12;s13;s14;s3;s15;s16;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.012863 0.000000 6.801596 6.747407 0.000000 5.395598 9.013688 5.471759 0.000000 6.171707 6.183637 1.485974 4.298076 0.000000 4.639677 6.866594 2.459160 3.698725 1.533557 0.000000 6.967898 6.832183 2.464220 3.700852 1.536748 2.565744 0.000000 6.811067 4.636855 2.412974 5.209590 1.547032 2.523539 2.518289 0.000000 4.111761 7.714791 3.670995 2.413888 2.589367 1.420072 2.925419 3.573702 0.000000 6.616913 7.682404 3.677870 2.416195 2.593529 2.927919 1.422000 3.570231 2.551331 0.000000 5.284194 8.091536 4.215058 1.271325 3.029516 2.547410 2.544525 4.022798 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5.084202 3.844495 5.016205 2.454390 4.392520 5.197227 2.827049 4.318760 6.292033 1.409343 6.572959 2.440275 4.874293 5.005364 7.463286 0.000000 1.821008 8.623072 5.035691 4.225789 4.351109 2.818711 5.188665 5.056720 2.430561 4.978390 3.785689 2.428927 6.570838 1.398601 6.240257 5.130791 6.100988 1.413634 7.560538 0.000000 9.037035 8.554536 5.067729 4.249312 4.379593 5.215108 2.844138 5.070112 5.001749 2.454143 3.803079 6.598999 2.451662 6.256303 1.405031 5.290218 5.954176 7.591611 1.418620 7.421899 0.000000 7.715551 2.794630 4.864531 6.224235 3.868618 4.388483 4.431079 2.458243 5.030110 5.064890 5.330687 4.804629 4.880756 5.925289 5.978520 1.410326 2.831661 5.731354 5.822647 6.214891 6.315616 0.000000 8.659203 2.795028 4.094248 7.583620 3.879901 4.819936 4.733739 2.455683 5.955001 5.885557 6.442672 4.944687 4.776446 6.985199 6.861429 2.826481 1.414265 6.136627 5.936248 7.042510 6.887667 2.459391 0.000000 8.598586 1.824451 4.977072 7.404942 4.359226 5.096449 5.067323 2.812404 5.999751 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2.181868 7.211778 3.442048 7.661497 5.478913 5.726645 1.093853 8.435329 2.180882 8.635710 6.335027 6.551198 6.809230 2.516459 7.322407 4.359682 5.037592 8.063572 5.418000 5.843156 0.000000 10.350990 8.119417 4.924588 6.157157 4.709315 5.988973 3.444162 5.109420 6.264406 3.922594 5.414226 7.203446 2.172969 7.649800 3.433181 5.637069 5.486931 8.429471 1.095551 8.601450 2.183067 6.432812 6.303578 6.717679 7.316837 2.508898 8.058589 4.989137 4.356440 5.753643 5.480801 9.366799 0.000000 9.938481 9.362220 6.127194 4.906588 5.474386 6.281519 3.939133 6.120685 5.973834 3.447490 4.676622 7.673532 3.443438 7.161602 2.173260 6.265543 6.966696 8.628559 2.184649 8.382730 1.095002 7.209359 7.833190 7.923219 8.126168 4.351637 7.225653 6.007434 2.531635 5.924480 7.173147 9.683465 2.516254 0.000000 7.957379 2.924041 5.860951 6.426656 4.744789 5.089306 5.166288 3.452147 5.503017 5.570882 5.707893 5.522872 5.662111 6.262220 6.375356 2.182598 3.925349 6.278412 6.455311 6.597830 6.780000 1.093709 3.447623 2.178925 5.599403 5.737360 6.835921 6.688867 6.931853 2.498846 5.017870 6.877932 7.076687 7.594763 0.000000 9.519776 2.924659 4.707086 8.630152 4.761277 5.737921 5.621131 3.449154 6.945585 6.849977 7.464677 5.737119 5.503158 7.962422 7.790218 3.920363 2.184785 6.922209 6.636216 7.932306 7.702282 3.447764 1.093908 2.175786 5.034965 4.765665 8.905626 5.680975 8.751224 5.016156 2.521121 7.226733 6.868691 8.618280 4.346676 0.000000 C20H12Cl2O2 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 0 343.11879999999974 AuxInfo=1/0/N:21,19,15,13,16,17,22,23,18,12,14,8,24,20,10,9,7,6,11,5,2,1,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:36ClClOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s5;s5;s6;s7;s4s9s10;s6;s7;s9;s10;s8;s8;s12;s13;s1s14s18;s15s19;s16;s17;s2s22s23;s12;s13;s14;s3;s15;s16;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2355831 0.1495756 0.1076367 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= 15576 NPrTT= 79144 LenC2= 13348 LenP2D= 42412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.96D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 266 266 266 266 266 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1838.18842795767 -1838.16716752425 0.021260433422 -1838.40230863591 -0.235141111662 -1838.35792053905 0.044388096860 -1838.52629060730 -0.168370068251 -1838.53567340269 -0.009382795387 -1838.53791853280 -0.002245130113 -1838.53836435368 -0.000445820876 -1838.53841179356 -0.000047439881 -1838.53841501118 -0.000003217624 -1838.53816951616 0.000245495023 -1838.53816984584 -0.000000329680 -1838.53816961975 0.000000226091 -1838.53817019682 -0.000000577077 -1838.53817024490 -0.000000048074 -1838.53817024859 -0.000000003687 -1838.53817024889 -0.000000000308 -1838.53817024897 -0.000000000074 -1838.53817024902 -0.000000000052 -1838.53817025 19 1.831380819503e+03 -8.625724972394e+03 2.804934610238e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785188988. IVT= 257638 IEndB= 257638 NGot= 939524096 MDV= 165428989 LenX= 165428989 LenY= 165350148 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784942220. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 6.00D+02 1.14D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 1.38D+02 2.14D+00. 108 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 7.55D-01 9.97D-02. 108 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 1.28D-03 3.36D-03. 99 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 3.32D-07 3.65D-05. 21 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 4.44D-11 4.51D-07. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 8.66D-15 7.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 555 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.004 -16.199 262.635 -31.099 -14.980 179.768 528.913 -19.163 467.526 -129.376 -55.441 416.730 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4543.300S Fri Dec 8 21:46:46 2017 -100.71332 -100.70678 -18.79031 -18.76548 -10.00384 -10.00346 -9.98451 -9.97458 -9.94788 -9.94525 -9.94474 -9.94158 -9.93807 -9.93792 -9.93545 -9.93480 -9.93244 -9.92903 -9.92830 -9.92826 -9.92747 -9.92702 -9.92665 -9.92305 -9.19231 -9.18580 -7.01814 -7.01153 -7.00437 -7.00390 -6.99786 -6.99748 -0.96185 -0.95944 -0.83051 -0.81812 -0.80880 -0.78516 -0.77131 -0.73683 -0.72107 -0.70625 -0.69826 -0.69374 -0.68201 -0.63604 -0.60975 -0.57968 -0.57765 -0.56282 -0.55973 -0.53676 -0.51031 -0.49796 -0.48992 -0.47504 -0.44578 -0.44237 -0.43606 -0.43065 -0.42305 -0.41948 -0.40904 -0.40720 -0.39907 -0.39549 -0.39406 -0.38442 -0.37853 -0.36588 -0.36246 -0.35599 -0.34551 -0.34289 -0.33507 -0.33302 -0.32989 -0.32603 -0.30400 -0.30016 -0.29229 -0.27880 -0.27256 -0.26740 -0.25541 -0.25103 -0.24672 -0.24355 -0.23679 -0.22222 -0.21896 -0.12493 -0.07525 -0.07092 -0.06217 -0.05455 -0.04572 -0.02442 -0.01842 -0.00372 0.03331 0.07071 0.07345 0.08117 0.08457 0.08864 0.09627 0.10847 0.11696 0.12103 0.12972 0.13147 0.13741 0.14080 0.15007 0.15181 0.15854 0.17104 0.17412 0.18102 0.19029 0.19970 0.20289 0.21193 0.22082 0.22504 0.23015 0.23400 0.24521 0.24914 0.25428 0.25821 0.26450 0.27177 0.27565 0.28491 0.28740 0.29411 0.30585 0.31081 0.31742 0.31847 0.32343 0.32706 0.33217 0.33548 0.33810 0.34526 0.34850 0.34951 0.35156 0.35554 0.36234 0.36841 0.37456 0.37905 0.38351 0.39003 0.39333 0.39864 0.39985 0.40509 0.41012 0.41972 0.42613 0.43331 0.44506 0.44854 0.45950 0.46255 0.47146 0.47841 0.48541 0.49398 0.49485 0.50856 0.51572 0.52293 0.53588 0.54026 0.54878 0.55505 0.57094 0.57926 0.58977 0.60350 0.60709 0.61028 0.61678 0.62112 0.63555 0.63797 0.66137 0.67544 0.68362 0.68594 0.69099 0.69726 0.71060 0.72259 0.72880 0.73099 0.75287 0.77844 0.79310 0.79563 0.81014 0.82442 0.84142 0.85748 0.86088 0.86566 0.89161 0.91150 0.91831 0.93195 0.95056 0.95339 0.96422 0.97207 0.98277 0.99063 0.99734 1.01055 1.02984 1.04512 1.05998 1.08446 1.10934 1.11328 1.14778 1.15325 1.18532 1.19119 1.20547 1.23921 1.24945 1.26392 1.29494 1.30808 1.33957 1.38613 1.41428 1.44325 1.46603 1.48281 1.70115 1.76848 5.86569 5.87157 5.89860 5.90185 5.90300 5.90711 8.80258 8.81331 22.23170 22.35027 22.41134 22.49341 22.53620 22.55243 22.55858 22.56249 22.56660 22.63428 22.63869 22.66853 22.68435 22.69086 22.70964 22.71191 22.73795 22.76264 22.77122 22.79189 41.54055 41.54820 217.70409 217.71750 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 Cl Cl O O 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 -0.040021 -0.055007 -0.461094 -0.210674 -0.137402 0.324924 0.320689 0.431562 0.085160 0.086853 -0.138983 -0.357939 -0.364585 -0.319993 -0.361090 -0.363408 -0.405404 -0.215313 -0.224408 -0.130840 -0.238145 -0.206948 -0.198356 -0.120491 0.283528 0.277370 0.309630 0.355152 0.287521 0.242644 0.293735 0.261666 0.235488 0.240335 0.257900 0.255942 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 O C C C C C C C C C C C C C C C C C C C C -0.040021 -0.055007 -0.105942 -0.210674 -0.137402 0.324924 0.320689 0.431562 0.085160 0.086853 -0.138983 -0.074411 -0.087215 -0.010363 -0.073569 -0.120764 -0.111668 0.046352 0.011079 -0.130840 0.002191 0.050952 0.057586 -0.120491 0.00000 -5.26300847e-01 7.92573154e-01 1.20029843e+00 2.88004126e+02 -1.61987236e+01 2.62635356e+02 -3.10990333e+01 -1.49799243e+01 1.79767645e+02 -6.1849 -5.5200 0.0016 0.0017 0.0022 11.2561 17.2739 23.1140 31.3095 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0962 23.0712 31.2885 49.0544 91.4854 122.4794 130.8652 140.3349 150.5494 187.9926 217.8598 246.5330 261.2446 287.6827 292.9929 322.9477 330.7372 345.5594 354.0927 369.5298 401.5420 404.1737 412.7868 414.3126 457.2957 474.9237 489.9869 504.3734 542.4360 549.6998 605.5431 624.4674 631.0173 653.2180 679.8236 680.7660 704.2365 716.2608 741.9666 764.8650 779.5215 816.7866 823.3344 833.9389 839.4505 878.6919 906.1428 914.6746 932.8980 941.7533 954.9469 969.5749 971.9741 981.5520 984.5379 999.2908 1009.1952 1039.1880 1071.2562 1072.9401 1094.9292 1106.6802 1116.0702 1143.3502 1165.5971 1173.0476 1181.4630 1185.3552 1214.4693 1256.2373 1269.0160 1281.4872 1290.0507 1300.6585 1371.0386 1381.0474 1389.3017 1395.0815 1397.9050 1439.5869 1462.0318 1471.0740 1472.8897 1549.2167 1567.3347 1585.7004 1593.1347 1596.5603 1598.7919 1613.4191 3135.4463 3136.5857 3149.4227 3154.7993 3160.3708 3160.5929 3168.2295 3171.1991 3171.7842 3175.4091 3183.7043 3561.6218 4.8578 7.3516 8.2128 7.8902 5.2346 7.2679 5.7331 8.8632 7.1160 8.6804 6.1285 6.1572 5.9516 7.9760 6.7757 5.9133 2.6747 3.6648 5.9231 2.0744 3.6469 2.9199 6.0026 6.0303 3.7523 6.8970 7.1839 3.7383 3.5418 4.9867 5.6329 7.1573 7.0381 6.1761 6.0416 5.9879 5.0056 4.1159 3.9781 2.3949 2.8883 2.8400 1.4791 1.4425 1.3570 2.7526 1.6622 4.3654 1.5191 6.3170 1.4369 3.7342 1.7149 1.3673 1.3928 4.2562 1.3442 2.1226 2.0537 2.6665 2.1995 1.7859 1.8670 2.2211 1.8248 1.2180 2.0516 1.1915 1.7753 1.4310 3.0333 1.4854 2.0912 1.4471 5.4905 10.7704 3.6684 6.0941 6.1508 2.5026 2.6655 2.4775 2.3844 9.9527 8.0189 7.8540 7.8226 6.7198 6.8217 6.8123 1.0860 1.0895 1.0897 1.0887 1.0898 1.0945 1.0925 1.1004 1.0955 1.0971 1.0955 1.0660 0.0007 0.0023 0.0047 0.0112 0.0258 0.0642 0.0578 0.1028 0.0950 0.1807 0.1714 0.2205 0.2393 0.3889 0.3427 0.3634 0.1724 0.2578 0.4376 0.1669 0.3464 0.2810 0.6026 0.6099 0.4623 0.9166 1.0162 0.5603 0.6140 0.8878 1.2170 1.6444 1.6512 1.5527 1.6451 1.6350 1.4627 1.2441 1.2903 0.8255 1.0341 1.1163 0.5908 0.5911 0.5634 1.2522 0.8041 2.1518 0.7790 3.3009 0.7720 2.0683 0.9546 0.7762 0.7955 2.5041 0.8066 1.3505 1.3886 1.8086 1.5536 1.2887 1.3701 1.7108 1.4607 0.9874 1.6873 0.9864 1.5427 1.3306 2.8781 1.4373 2.0505 1.4424 6.0808 12.1032 4.1717 6.9881 7.0816 3.0558 3.3569 3.1589 3.0477 14.0739 11.6062 11.6355 11.6979 10.0920 10.2737 10.4481 6.2906 6.3152 6.3681 6.3843 6.4129 6.4418 6.4613 6.5202 6.4933 6.5178 6.5424 7.9672 0.0868 2.5892 0.0655 0.4623 0.7324 0.0216 0.2559 0.0135 0.9788 0.0232 0.2840 1.4283 0.6894 0.9105 2.1754 0.1407 12.9947 6.1870 1.6744 128.6724 0.7564 2.4791 4.3905 2.6031 1.6100 37.4773 29.0054 29.3818 6.6817 18.2862 9.0274 0.3143 5.0610 1.1531 20.1012 4.2181 11.0027 1.0622 4.6163 83.1461 25.3078 1.4018 54.7679 51.7839 32.6426 22.2186 3.4994 13.8506 17.1910 8.5044 1.4369 43.6886 12.2056 1.6102 1.3951 48.4190 0.3887 4.0310 5.7574 43.0595 3.4269 6.9344 13.5680 37.6008 18.5545 1.4331 7.5864 4.3385 7.5789 11.9649 182.1273 13.8668 159.0793 29.5411 10.0104 29.1799 10.2497 45.2506 19.9332 30.7096 38.1988 32.2691 62.6433 163.1152 5.1051 2.6641 21.5347 11.5594 7.6488 27.4383 2.7587 6.1097 6.0679 0.6040 1.2411 6.1095 5.1589 27.2147 1.9937 3.0412 1.5212 15.2424 17 17 8 8 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 -0.08 -0.06 0.00 0.07 -0.11 0.02 -0.02 0.06 -0.01 0.05 0.01 0.04 -0.02 0.05 -0.01 -0.03 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