Gaussian 09 GINC-KIMIK2035 CBGUSER 000102951 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 412.7289999999998 0 1 AuxInfo=1/0/N:16,17,9,13,8,15,14,11,10,12,1,7,6,3,2,4,5/E:(16,17)/CRV:1.3,2.3,6.3,7.3/rA:22BrClClClClClClCCCCCCC3C3C3C3HHHHH/rB:;;;;;;;s8;s2s8;s3s9;s4s5s10s11;s1s8;s6s10;s7s11s14;s9;s13s16;s8;s9;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4149.inp" -scrdir="/scratch/" chk=000102951.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102951 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 8 8 8 9 9 9 10 10 11 11 13 13 14 16 16 17 13 10 11 12 12 14 15 9 10 13 18 11 16 19 12 14 12 15 17 20 15 17 21 22 1.9489 1.7518 1.7517 1.8037 1.7931 1.6934 1.6928 1.5746 1.5712 1.5344 1.0979 1.566 1.495 1.097 1.5654 1.5181 1.5639 1.5175 1.4931 1.0915 1.3386 1.3373 1.0807 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 13 8 8 8 11 11 16 2 2 2 8 8 12 3 3 3 9 9 12 4 4 4 5 5 10 1 1 1 8 8 17 6 6 10 7 7 11 9 9 17 13 13 16 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 13 18 13 18 18 11 16 19 16 19 19 8 12 14 12 14 14 9 12 15 12 15 15 5 10 11 10 11 11 8 17 20 17 20 20 10 15 15 11 14 14 17 21 21 16 22 22 101.9842 106.3046 109.2872 117.6617 109.404 111.4943 102.7372 103.7815 110.1391 118.1052 111.9456 109.4199 113.653 115.3254 116.4202 101.7064 108.9273 98.9503 113.9759 115.1957 116.5516 101.9538 108.2525 99.0043 106.3362 114.4831 114.5178 114.9875 114.6849 91.7494 110.6732 107.8272 106.2559 104.5969 114.3642 113.0263 124.6311 127.9237 107.435 124.5052 128.1 107.3615 112.2995 123.6281 124.0723 113.0002 123.6381 123.3518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 13 13 13 18 18 18 9 9 9 13 13 13 18 18 18 9 9 9 10 10 10 18 18 18 8 8 8 16 16 16 19 19 19 8 8 11 11 19 19 2 2 2 8 8 8 14 14 14 2 2 8 8 12 12 3 3 3 9 9 9 15 15 15 3 3 9 9 12 12 1 1 8 8 20 20 6 6 10 10 9 9 21 21 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 17 17 15 15 15 15 17 17 17 17 11 16 19 11 16 19 11 16 19 2 12 14 2 12 14 2 12 14 1 17 20 1 17 20 1 17 20 3 12 15 3 12 15 3 12 15 17 21 17 21 17 21 4 5 11 4 5 11 4 5 11 6 15 6 15 6 15 4 5 10 4 5 10 4 5 10 7 14 7 14 7 14 16 22 16 22 16 22 7 11 7 11 13 22 13 22 1.0421 -122.5129 120.4486 124.8611 1.306 -115.7324 -114.6863 121.7586 4.7201 -162.6225 -38.035 65.7936 81.5732 -153.8393 -50.0107 -46.9794 77.6082 -178.5632 114.8347 -1.0395 -125.2098 -131.7381 112.3876 -11.7827 -4.1813 -120.0556 115.7741 161.0953 36.3177 -67.4671 -85.4764 149.7459 45.9611 42.9545 -81.8232 174.392 -1.1502 178.9704 -114.0027 66.118 116.3896 -63.4897 -60.1539 63.4329 -178.1945 176.3871 -60.0261 58.3465 64.7962 -171.617 -53.2444 -21.222 159.862 108.8662 -70.0498 -145.4013 35.6826 60.417 -62.9416 178.4279 -175.6213 61.0201 -57.6104 -64.6629 171.9785 53.348 21.9077 -160.0437 -108.1181 69.9305 146.0344 -35.9169 -117.4686 63.6423 0.3687 -178.5205 125.3903 -53.4989 -0.7985 -178.755 178.0708 0.1143 0.5243 179.4171 -179.597 -0.7042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 9180 NPrTT= 42256 LenC2= 8020 LenP2D= 24465. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 229 RedAO= T EigKep= 1.09D-03 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00435 0.00778 0.01213 0.01398 0.01641 0.01832 0.01919 0.02750 0.03150 0.03484 0.03781 0.04444 0.04722 0.05238 0.05498 0.05711 0.05945 0.06669 0.06814 0.07618 0.07775 0.08149 0.08410 0.09521 0.10094 0.10469 0.10587 0.12778 0.13191 0.13521 0.13737 0.15626 0.16013 0.17607 0.19732 0.21216 0.22834 0.23147 0.23359 0.24816 0.24941 0.25767 0.26612 0.26802 0.27148 0.28204 0.28497 0.30312 0.30663 0.31265 0.33297 0.33857 0.33972 0.34142 0.34717 0.35860 0.36166 0.36752 0.51367 0.54796 RFO step: Lambda=-2.65543491D-07. 1 2 0.00069040 0.00000025 0.00000128 0.00000126 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.92500 3.46832 3.46786 3.49129 3.51650 3.35106 3.34400 2.99650 2.97485 2.92717 2.07722 3.00252 2.85658 2.08467 2.97951 2.90083 2.97188 2.89382 2.83794 2.07889 2.56974 2.57373 2.06577 2.06527 1.79298 1.84762 1.94906 2.01965 1.89230 1.95593 1.78839 1.81807 1.96985 2.02195 1.88135 1.97675 1.99079 2.03040 2.02000 1.75908 1.89892 1.73140 1.98858 2.03143 2.02605 1.76072 1.88776 1.73563 1.87455 2.00097 2.00361 1.98373 1.98102 1.61522 1.93239 1.90240 1.75947 1.84130 2.00754 2.01952 2.16993 2.23460 1.87595 2.16921 2.23750 1.87232 1.95701 2.13726 2.18891 1.95998 2.12615 2.19689 0.01901 -2.09437 2.03750 2.14448 0.03110 -2.12022 -2.00557 2.16423 0.01291 -2.85318 -0.66409 1.14581 1.42598 -2.66812 -0.85822 -0.78822 1.40087 -3.07242 2.01842 -0.03724 -2.28480 -2.29213 1.93539 -0.31216 -0.11032 -2.16598 1.86965 2.82411 0.63385 -1.17819 -1.49236 2.60057 0.78853 0.74251 -1.44774 3.02340 -0.01329 3.12596 -1.96278 1.17646 2.13353 -1.01041 -1.01689 1.14867 -3.09099 3.10418 -1.01345 1.03008 1.16167 -2.95597 -0.91243 -0.42273 2.79227 1.84554 -1.22264 -2.60853 0.60647 1.03594 -1.12952 3.10783 -3.08611 1.03161 -1.01423 -1.15376 2.96396 0.91812 0.42242 -2.81013 -1.83770 1.21294 2.61583 -0.61672 -2.04444 1.07906 0.03128 -3.12840 2.27171 -0.88797 -0.01382 -3.05977 3.05080 0.00485 -0.01123 -3.13385 3.13279 0.01017 0.00004 -0.00003 -0.00006 0.00007 0.00000 -0.00006 -0.00002 0.00004 -0.00003 0.00000 0.00000 -0.00007 0.00004 0.00002 0.00013 0.00003 0.00009 0.00008 0.00005 0.00004 0.00006 0.00006 0.00003 0.00002 0.00000 0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00004 -0.00002 0.00000 0.00001 -0.00005 0.00001 -0.00002 0.00000 0.00000 0.00005 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00002 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 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 -0.00004 -0.00003 -0.00003 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00003 0.00004 0.00006 0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00080 -0.00024 -0.00024 0.00008 -0.00019 -0.00024 -0.00023 0.00010 -0.00013 0.00007 0.00003 -0.00023 0.00013 0.00006 0.00021 0.00003 0.00019 0.00012 0.00022 0.00008 0.00004 0.00001 0.00003 0.00006 0.00004 0.00005 0.00001 0.00000 -0.00010 0.00001 0.00001 -0.00003 -0.00012 0.00003 0.00017 -0.00007 0.00001 0.00008 0.00004 0.00015 -0.00036 0.00009 0.00002 0.00002 0.00001 0.00013 -0.00021 0.00001 0.00007 -0.00012 -0.00014 0.00017 0.00008 -0.00007 0.00001 0.00009 0.00033 -0.00004 -0.00016 -0.00021 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00003 0.00003 0.00007 -0.00010 0.00000 0.00007 -0.00006 -0.00018 -0.00020 -0.00003 -0.00014 -0.00017 0.00001 -0.00009 -0.00011 0.00006 0.00000 0.00021 0.00027 -0.00008 0.00013 0.00019 -0.00001 0.00020 0.00026 0.00069 0.00060 0.00101 0.00077 0.00068 0.00109 0.00064 0.00055 0.00096 0.00023 0.00009 0.00009 0.00021 0.00008 0.00007 0.00029 0.00015 0.00015 -0.00039 -0.00003 -0.00040 -0.00003 -0.00060 -0.00024 -0.00034 -0.00020 -0.00010 -0.00050 -0.00036 -0.00026 -0.00018 -0.00004 0.00005 -0.00005 0.00012 -0.00034 -0.00017 -0.00023 -0.00006 0.00020 0.00016 -0.00002 0.00034 0.00030 0.00013 0.00016 0.00012 -0.00005 0.00008 -0.00011 0.00022 0.00004 0.00012 -0.00006 -0.00094 -0.00031 -0.00090 -0.00027 -0.00128 -0.00065 0.00006 0.00025 -0.00011 0.00008 0.00083 0.00017 0.00046 -0.00020 0.00086 -0.00002 -0.00014 0.00016 0.00003 -0.00009 -0.00001 -0.00005 0.00005 -0.00009 -0.00001 -0.00011 0.00004 0.00002 0.00033 0.00005 0.00010 0.00026 -0.00003 0.00003 0.00007 0.00010 0.00005 -0.00002 -0.00005 0.00014 0.00021 -0.00014 -0.00018 0.00003 0.00024 -0.00008 -0.00001 -0.00012 0.00013 -0.00014 0.00011 0.00006 -0.00001 0.00006 -0.00022 -0.00002 0.00029 0.00000 -0.00005 -0.00021 0.00002 -0.00012 -0.00006 -0.00005 -0.00005 0.00021 -0.00011 0.00009 0.00005 -0.00001 -0.00021 -0.00007 0.00006 0.00018 -0.00006 0.00007 0.00000 -0.00009 -0.00001 0.00012 0.00000 0.00007 -0.00007 0.00002 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0.00025 -0.00011 -0.00013 -0.00009 0.00030 -0.00021 0.00011 0.00014 0.00002 0.00022 -0.00058 0.00007 0.00031 0.00002 -0.00003 -0.00008 -0.00018 -0.00011 0.00000 -0.00017 -0.00019 0.00038 -0.00004 0.00001 0.00006 0.00008 0.00011 -0.00010 -0.00010 -0.00002 -0.00007 0.00008 -0.00001 -0.00011 -0.00004 0.00015 0.00003 0.00014 -0.00017 0.00002 0.00006 -0.00007 -0.00069 -0.00065 -0.00024 -0.00076 -0.00072 -0.00032 -0.00046 -0.00042 -0.00002 0.00034 0.00072 0.00072 0.00017 0.00056 0.00056 0.00046 0.00084 0.00084 0.00083 0.00076 0.00094 0.00087 0.00080 0.00099 0.00041 0.00034 0.00053 0.00062 0.00047 0.00067 0.00060 0.00045 0.00065 0.00052 0.00037 0.00057 0.00043 0.00013 0.00024 -0.00006 0.00007 -0.00023 -0.00035 -0.00016 -0.00009 -0.00073 -0.00054 -0.00046 -0.00019 0.00000 0.00007 0.00002 0.00007 -0.00033 -0.00028 -0.00022 -0.00017 0.00000 0.00019 -0.00024 0.00035 0.00054 0.00011 0.00011 0.00030 -0.00013 0.00004 -0.00001 -0.00020 -0.00025 -0.00003 -0.00008 -0.00060 -0.00028 -0.00054 -0.00023 -0.00077 -0.00046 0.00013 0.00019 0.00007 0.00013 0.00006 -0.00027 0.00038 0.00005 3.92506 3.46807 3.46748 3.49154 3.51633 3.35072 3.34376 2.99655 2.97477 2.92715 2.07723 3.00219 2.85675 2.08474 2.98005 2.90092 2.97216 2.89421 2.83813 2.07900 2.56985 2.57383 2.06585 2.06532 1.79297 1.84781 1.94927 2.01952 1.89202 1.95597 1.78864 1.81796 1.96972 2.02186 1.88165 1.97655 1.99090 2.03054 2.02003 1.75930 1.89834 1.73147 1.98889 2.03145 2.02602 1.76064 1.88758 1.73552 1.87455 2.00080 2.00342 1.98412 1.98099 1.61524 1.93245 1.90248 1.75958 1.84120 2.00744 2.01950 2.16986 2.23468 1.87594 2.16910 2.23745 1.87247 1.95704 2.13740 2.18874 1.96000 2.12621 2.19682 0.01833 -2.09502 2.03725 2.14373 0.03038 -2.12054 -2.00603 2.16381 0.01290 -2.85285 -0.66338 1.14653 1.42615 -2.66756 -0.85766 -0.78776 1.40171 -3.07157 2.01924 -0.03648 -2.28386 -2.29126 1.93620 -0.31118 -0.10991 -2.16563 1.87018 2.82473 0.63433 -1.17751 -1.49176 2.60103 0.78919 0.74303 -1.44737 3.02397 -0.01286 3.12608 -1.96254 1.17640 2.13360 -1.01064 -1.01724 1.14851 -3.09107 3.10345 -1.01399 1.02961 1.16147 -2.95597 -0.91236 -0.42271 2.79234 1.84521 -1.22292 -2.60875 0.60630 1.03594 -1.12933 3.10759 -3.08576 1.03215 -1.01412 -1.15365 2.96426 0.91799 0.42246 -2.81014 -1.83790 1.21268 2.61581 -0.61680 -2.04504 1.07877 0.03074 -3.12863 2.27094 -0.88843 -0.01369 -3.05958 3.05087 0.00498 -0.01116 -3.13411 3.13317 0.01022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000027 0.004345 0.000690 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.841515e-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 1 2 3 4 5 6 7 8 8 8 8 9 9 9 10 10 11 11 13 13 14 16 16 17 13 10 11 12 12 14 15 9 10 13 18 11 16 19 12 14 12 15 17 20 15 17 21 22 2.077 1.8354 1.8351 1.8475 1.8608 1.7733 1.7696 1.5857 1.5742 1.549 1.0992 1.5889 1.5116 1.1032 1.5767 1.5351 1.5726 1.5313 1.5018 1.1001 1.3598 1.362 1.0932 1.0929 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0001|-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 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 9 9 9 10 10 13 8 8 8 11 11 16 2 2 2 8 8 12 3 3 3 9 9 12 4 4 4 5 5 10 1 1 1 8 8 17 6 6 10 7 7 11 9 9 17 13 13 16 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 13 18 13 18 18 11 16 19 16 19 19 8 12 14 12 14 14 9 12 15 12 15 15 5 10 11 10 11 11 8 17 20 17 20 20 10 15 15 11 14 14 17 21 21 16 22 22 102.7302 105.8608 111.6726 115.7176 108.4207 112.0663 102.4674 104.1678 112.8638 115.849 107.7933 113.2595 114.0637 116.3333 115.7375 100.7881 108.8004 99.2018 113.9373 116.3924 116.0843 100.8818 108.1607 99.4442 107.4036 114.647 114.7984 113.6596 113.5043 92.5454 110.7177 108.9997 100.8103 105.4987 115.0234 115.7102 124.3279 128.0334 107.4842 124.2866 128.1991 107.2762 112.1282 122.4562 125.4154 112.2988 121.8196 125.8725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 10 10 10 13 13 13 18 18 18 9 9 9 13 13 13 18 18 18 9 9 9 10 10 10 18 18 18 8 8 8 16 16 16 19 19 19 8 8 11 11 19 19 2 2 2 8 8 8 14 14 14 2 2 8 8 12 12 3 3 3 9 9 9 15 15 15 3 3 9 9 12 12 1 1 8 8 20 20 6 6 10 10 9 9 21 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 17 17 15 15 15 15 17 17 17 11 16 19 11 16 19 11 16 19 2 12 14 2 12 14 2 12 14 1 17 20 1 17 20 1 17 20 3 12 15 3 12 15 3 12 15 17 21 17 21 17 21 4 5 11 4 5 11 4 5 11 6 15 6 15 6 15 4 5 10 4 5 10 4 5 10 7 14 7 14 7 14 16 22 16 22 16 22 7 11 7 11 13 22 13 1.0895 -119.9985 116.74 122.8698 1.7819 -121.4796 -114.9107 124.0013 0.7398 -163.4753 -38.0498 65.6498 81.7025 -152.872 -49.1724 -45.1616 80.2639 -176.0365 115.6467 -2.1339 -130.9093 -131.3296 110.8898 -17.8856 -6.3208 -124.1014 107.1232 161.8093 36.3171 -67.5052 -85.506 149.0019 45.1796 42.5426 -82.9495 173.2282 -0.7614 179.1042 -112.4593 67.4064 122.242 -57.8923 -58.2633 65.8137 -177.1005 177.8563 -58.0667 59.0191 66.5585 -169.3644 -52.2787 -24.2206 159.9854 105.7419 -70.0521 -149.4576 34.7484 59.355 -64.7168 178.0653 -176.8214 59.1068 -58.1111 -66.1058 169.8224 52.6045 24.2031 -161.0083 -105.2924 69.4961 149.8762 -35.3352 -117.138 61.8254 1.7924 -179.2442 130.1595 -50.8771 -0.7918 -175.3119 174.798 0.2779 -0.6433 -179.5563 179.4958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.7289999999998 AuxInfo=1/0/N:16,17,9,13,8,15,14,11,10,12,1,7,6,3,2,4,5/E:(16,17)/CRV:1.3,2.3,6.3,7.3/rA:22BrClClClClClClCCCCCCC3C3C3C3HHHHH/rB:;;;;;;;s8;s2s8;s3s9;s4s5s10s11;s1s8;s6s10;s7s11s14;s9;s13s16;s8;s9;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.540071 0.000000 6.655980 5.524532 0.000000 6.925797 3.463007 3.462519 0.000000 5.512925 3.505062 3.488745 2.878858 0.000000 5.474592 3.309724 5.465471 4.199761 5.555883 0.000000 6.674664 5.466544 3.311970 4.207496 5.551764 3.423940 0.000000 2.874704 2.783203 4.057331 4.126563 3.080317 3.798705 4.449133 0.000000 3.875929 4.053412 2.783876 4.123839 3.088207 4.434774 3.774974 1.574583 0.000000 4.165732 1.751843 3.933982 2.836229 2.834989 2.844982 3.972769 1.571203 2.444464 0.000000 5.195946 3.934528 1.751680 2.835521 2.828981 3.971380 2.842295 2.453340 1.565972 2.246291 0.000000 5.276861 2.804586 2.801172 1.803692 1.793084 3.911508 3.912902 2.432562 2.431567 1.565434 1.563893 0.000000 1.948865 3.563887 5.129300 5.400552 4.610656 3.766651 4.748904 1.534414 2.488037 2.657368 3.549492 3.834377 0.000000 4.866336 2.782127 3.891116 3.056933 4.032546 1.693371 2.730162 2.514097 2.887141 1.518095 2.303685 2.344067 3.017748 0.000000 5.426301 3.890682 2.783448 3.055521 4.029943 2.728691 1.692784 2.905832 2.498724 2.305266 1.517493 2.343373 3.523982 1.338612 0.000000 3.726718 5.033818 3.586143 5.347100 4.581020 4.646541 3.713168 2.415751 1.494993 3.458791 2.625459 3.780893 2.361824 3.423649 2.951556 0.000000 2.794498 4.827194 4.778205 5.925770 5.218652 4.320311 4.276359 2.395545 2.353850 3.539277 3.512517 4.358458 1.493127 3.484299 3.470152 1.337302 0.000000 2.746265 2.888427 4.571886 4.499210 2.769787 4.708079 5.469184 1.097853 2.196943 2.195474 3.152559 2.796289 2.189562 3.464730 3.881004 3.166262 3.155885 0.000000 4.133638 4.631435 2.904672 4.571031 2.865473 5.480942 4.683554 2.207275 1.096971 3.196705 2.222522 2.867512 3.197736 3.895824 3.469769 2.128119 3.056558 2.316467 0.000000 2.486064 3.355550 5.698536 5.498732 5.187207 3.052404 4.732887 2.219864 3.300703 2.753678 4.025872 4.174220 1.091546 2.803813 3.607258 3.150123 2.167008 2.934816 4.146204 0.000000 4.635107 6.042124 3.582743 5.938884 5.269248 5.375059 3.760870 3.463222 2.278676 4.398727 3.118812 4.496787 3.395956 4.187176 3.436771 1.080691 2.139064 4.165229 2.663036 4.124851 0.000000 3.162296 5.716188 5.633720 6.902709 6.299565 4.825375 4.753365 3.440233 3.387550 4.519811 4.477595 5.399755 2.277922 4.277437 4.252917 2.132856 1.081713 4.157029 4.032319 2.662854 2.537487 0.000000 0.3077125 0.1766426 0.1707243 -100.72614 -10.05640 -10.02463 -10.02389 -9.99759 -9.99693 -9.97885 -9.95637 -9.95445 -9.93372 -9.93247 -9.22997 -9.22839 -9.21402 -9.20757 -9.20680 -9.20675 -7.05560 -7.05406 -7.04191 -7.04082 -7.04031 -7.04010 -7.03926 -7.03344 -7.03323 -7.03268 -7.02555 -7.02552 -7.01915 -7.01884 -7.01841 -7.01822 -7.01803 -7.01800 -0.93514 -0.86730 -0.85412 -0.83867 -0.82171 -0.81269 -0.78505 -0.77936 -0.75173 -0.69835 -0.68170 -0.64379 -0.62918 -0.55933 -0.54970 -0.52905 -0.50936 -0.50641 -0.49060 -0.47957 -0.44555 -0.44243 -0.43688 -0.41648 -0.40984 -0.40263 -0.39251 -0.37790 -0.36581 -0.35924 -0.35427 -0.35085 -0.33361 -0.31912 -0.31188 -0.30676 -0.30036 -0.29643 -0.29198 -0.28705 -0.28247 -0.27858 -0.27851 -0.26272 -0.25569 -0.24693 -0.23806 -0.07853 -0.07403 -0.06906 -0.04458 -0.02538 -0.01821 0.01147 0.01603 0.02449 0.02916 0.04116 0.05353 0.06422 0.06494 0.10512 0.11187 0.12376 0.12584 0.12739 0.13364 0.15738 0.16874 0.18374 0.18829 0.20793 0.22695 0.23648 0.24340 0.25270 0.26782 0.28038 0.30134 0.31279 0.32270 0.33610 0.34032 0.35110 0.36041 0.36901 0.37255 0.38027 0.38539 0.38888 0.39673 0.40761 0.42151 0.42531 0.43386 0.44620 0.44996 0.46484 0.46756 0.47938 0.49411 0.50124 0.50881 0.52210 0.54218 0.54954 0.56439 0.58532 0.60474 0.61465 0.61936 0.62980 0.64932 0.65428 0.66660 0.67109 0.67280 0.69716 0.70469 0.71935 0.72109 0.72951 0.74932 0.77272 0.78031 0.79369 0.82570 0.84275 0.88698 0.93781 0.95136 0.97255 1.00491 1.01569 1.02818 1.03174 1.05602 1.07141 1.08248 1.13604 1.17444 1.18296 1.21328 1.25991 1.27568 1.30591 1.38566 1.50804 5.80669 5.82224 5.84209 5.84379 5.84878 5.85972 5.86038 5.87402 5.87649 5.88061 5.89140 5.89523 5.91159 5.91259 5.92890 5.94207 5.94832 5.94999 7.01265 8.72273 8.75410 8.81232 8.95723 8.97345 9.00672 22.31870 22.41489 22.49026 22.51803 22.56839 22.60475 22.63014 22.66368 22.69940 22.70552 217.61809 217.64867 217.71411 217.89687 217.90786 217.95575 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21402 0.76923 1.07332 1.29436 1.29662 0.27378 0.47618 0.47178 0.02293 0.02841 0.02860 0.74383 1.22401 0.97489 1.00914 1.09200 0.92216 1.80301 1.78397 1.80138 0.22680 0.22853 0.22693 0.93262 0.68879 0.91228 0.92337 0.52041 0.86991 0.74383 1.22402 0.97486 1.00913 1.09178 0.91921 1.79523 1.79703 1.79616 0.22752 0.22742 0.22744 0.83271 0.85538 0.84494 0.75600 0.79469 0.77510 0.74385 1.22398 0.97501 1.00976 1.09654 0.89705 1.78467 1.80215 1.80063 0.22883 0.22701 0.22716 0.69349 0.92030 0.90025 0.54894 0.90335 0.85551 0.74385 1.22399 0.97502 1.00955 1.09561 0.89985 1.80324 1.79790 1.78652 0.22674 0.22734 0.22857 0.93548 0.86621 0.71796 0.91541 0.81998 0.57586 0.74383 1.22401 0.97499 1.00848 1.09910 0.91191 1.80176 1.80358 1.78309 0.22699 0.22641 0.22812 0.91525 0.94398 0.68254 0.91137 0.90053 0.50463 0.74383 1.22401 0.97498 1.00851 1.09950 0.91303 1.80035 1.78761 1.80044 0.22708 0.22779 0.22662 0.89774 0.73969 0.90444 0.87834 0.60136 0.83790 1.17436 0.81391 0.72290 0.57508 0.84036 0.90141 0.86864 -0.01331 0.15570 0.08199 1.17432 0.81398 0.72574 0.58079 0.83148 0.86048 0.94031 -0.01283 -0.02518 0.25577 1.17443 0.81372 0.70910 0.74450 0.88299 0.80014 0.87091 0.10493 0.03707 0.09071 1.17443 0.81371 0.71086 0.73243 0.86495 0.83047 0.85998 0.08225 0.08785 0.05716 1.17468 0.81354 0.70652 0.88031 0.80745 0.86726 0.78997 0.17064 0.15889 0.21034 1.17440 0.81398 0.72061 0.83326 0.78384 0.87888 0.93743 0.10366 0.10552 0.30642 1.17427 0.81388 0.73509 0.58899 0.88643 0.91664 0.81639 0.20432 -0.00203 -0.09020 1.17428 0.81387 0.73636 0.59410 0.87617 0.85474 0.88444 0.18209 -0.07203 -0.02003 1.17442 0.81401 0.75930 0.49858 0.85900 0.93352 0.81475 0.10927 0.16336 0.12663 1.17446 0.81407 0.76305 0.46399 0.89588 0.87912 0.82263 0.16245 0.00738 0.13201 0.51040 0.11478 0.51265 0.16059 0.51386 0.15052 0.51728 0.20934 0.51630 0.21552 1.0003 2.1606 -0.0944 2.3828 -156.5719 -147.9237 -146.2315 3.3557 0.1884 -0.1344 -6.3295 2.3187 4.0109 3.3557 0.1884 -0.1344 15.0737 80.9053 12.2533 19.7429 33.6327 -5.9376 17.2963 20.1139 6.6023 -2.7849 -3570.1863 -2068.0774 -1834.5266 143.6759 27.2323 127.2844 37.4652 16.9199 29.7203 -921.5008 -898.7783 -656.0230 -0.9680 15.4325 30.6496 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.7289999999998 AuxInfo=1/0/N:16,17,9,13,8,15,14,11,10,12,1,7,6,3,2,4,5/E:(16,17)/CRV:1.3,2.3,6.3,7.3/rA:22BrClClClClClClCCCCCCC3C3C3C3HHHHH/rB:;;;;;;;s8;s2s8;s3s9;s4s5s10s11;s1s8;s6s10;s7s11s14;s9;s13s16;s8;s9;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.647679 0.000000 6.877296 5.724878 0.000000 7.080968 3.551535 3.565229 0.000000 5.586526 3.627401 3.608087 2.988754 0.000000 5.508604 3.400679 5.648404 4.390976 5.720181 0.000000 6.803876 5.643655 3.403102 4.393308 5.711268 3.546769 0.000000 2.998281 2.864074 4.159855 4.168932 3.059855 3.847822 4.521729 0.000000 4.006070 4.160577 2.873707 4.181180 3.073963 4.508749 3.836968 1.585682 0.000000 4.269329 1.835357 4.050013 2.885969 2.881587 2.927654 4.078258 1.574224 2.468339 0.000000 5.340451 4.048576 1.835112 2.885101 2.875803 4.075783 2.920521 2.475216 1.588867 2.275832 0.000000 5.395146 2.902036 2.899413 1.847513 1.860850 4.032552 4.028789 2.427613 2.437449 1.576690 1.572649 0.000000 2.077018 3.612421 5.218179 5.437779 4.604579 3.715229 4.753847 1.548989 2.501263 2.644582 3.559244 3.827929 0.000000 4.962025 2.858638 3.996126 3.132584 4.108206 1.773305 2.820762 2.528265 2.915293 1.535054 2.330462 2.369897 2.986824 0.000000 5.550882 3.994523 2.860751 3.129890 4.105233 2.822278 1.769568 2.931095 2.527099 2.336641 1.531345 2.368243 3.513280 1.359848 0.000000 3.868319 5.130176 3.641633 5.396520 4.583634 4.647968 3.677636 2.443934 1.511637 3.472503 2.627529 3.783347 2.379583 3.413587 2.933292 0.000000 2.932632 4.892260 4.854758 5.968368 5.232356 4.240217 4.215317 2.428560 2.385578 3.536147 3.521221 4.360100 1.501773 3.439341 3.435711 1.361957 0.000000 2.854844 2.925745 4.708147 4.534180 2.741035 4.739232 5.558335 1.099215 2.238315 2.186331 3.199356 2.802475 2.210646 3.472949 3.916416 3.231619 3.220249 0.000000 4.348002 4.748884 2.907285 4.567158 2.787499 5.561491 4.711704 2.256250 1.103157 3.220392 2.193784 2.833953 3.282882 3.916039 3.468668 2.195231 3.168010 2.420289 0.000000 2.526131 3.354382 5.845398 5.561352 5.196585 3.014901 4.826421 2.247481 3.361974 2.755070 4.089357 4.193738 1.100101 2.822468 3.668052 3.226505 2.213362 2.919084 4.250073 0.000000 4.789454 6.147513 3.592772 5.980749 5.264478 5.390136 3.694587 3.497534 2.292082 4.418897 3.109958 4.495080 3.432281 4.186152 3.416113 1.093157 2.185286 4.238190 2.702773 4.227727 0.000000 3.253086 5.758703 5.733674 6.954224 6.324474 4.700183 4.683624 3.474496 3.440825 4.515486 4.507762 5.412269 2.276062 4.230470 4.231102 2.189472 1.092894 4.216862 4.168758 2.685611 2.635879 0.000000 0.2922195 0.1698008 0.1633875 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= 221 221 221 221 221 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 9180 NPrTT= 42256 LenC2= 7971 LenP2D= 24255. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 229 RedAO= T EigKep= 1.21D-03 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 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= 220 220 220 220 221 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -3156.50699443071 -3156.53257246762 -0.025578036915 -3156.60745775085 -0.074885283226 -3156.53942749523 0.068030255621 -3156.68048459205 -0.141057096820 -3156.68609872517 -0.005614133124 -3156.68644967034 -0.000350945171 -3156.68650662367 -0.000056953326 -3156.68652225595 -0.000015632276 -3156.68652265749 -0.000000401548 -3156.68652274322 -0.000000085728 -3156.68652274878 -0.000000005563 -3156.68652274934 -0.000000000557 -3156.68652274931 0.000000000035 -3156.68652274936 -0.000000000049 -3156.68652275 15 3.139409222284e+03 -1.186086951914e+04 3.371513928972e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=353041330. IVT= 178665 IEndB= 178665 NGot= 939524096 MDV= 592566152 LenX= 592566152 LenY= 592513270 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.93537073e-01 8.50032019e-01 -3.71415030e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.029144100 -0.016188233 0.008472376 0.004810886 -0.035964448 -0.013854468 -0.023607487 0.022528202 0.021025945 -0.018840252 -0.003043407 -0.010870025 0.007038105 -0.010368235 0.023312350 0.008062971 -0.005365143 -0.041252309 -0.012051118 0.036045873 -0.015542945 -0.010635009 -0.001251945 0.006047458 0.007203185 -0.006034512 0.004504361 0.004130626 0.014418706 0.010859083 0.011278649 -0.010349706 -0.004462245 0.011837872 0.010415960 -0.007246935 -0.015365115 0.009319990 -0.008925594 0.001862279 -0.006723770 0.020407167 0.003408106 -0.011344090 0.017220292 -0.013448810 0.009076172 0.004832381 0.007318493 0.004866495 -0.012318003 -0.000818892 -0.004042680 -0.001752893 -0.008766922 -0.000859399 0.005486734 0.001505458 -0.004229372 -0.005928317 -0.002520210 0.007722398 0.004186477 0.008453084 0.001371143 -0.004200889 0.041252309 0.013595375 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3156.70948205766 -3156.70949038109 -0.000008323423 -3156.70949006675 0.000000314334 -3156.70949068899 -0.000000622242 -3156.70949071504 -0.000000026044 -3156.70949072629 -0.000000011249 -3156.70949072699 -0.000000000701 -3156.70949072716 -0.000000000170 -3156.70949072715 0.000000000005 -3156.70949073 9 3.138184273799e+03 -1.176609563466e+04 3.324782342564e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=353041330. IVT= 178665 IEndB= 178665 NGot= 939524096 MDV= 592566152 LenX= 592566152 LenY= 592513270 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 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 -100.751340 -100.750085 -100.736170 -100.730703 -100.730483 -100.729108 -10.069468 -10.038662 -10.037970 -10.013326 -10.012754 -9.989355 -9.966998 -9.966913 -9.946269 -9.945515 -9.230037 -9.228805 -9.214966 -9.209414 -9.209289 -9.207879 -7.056311 -7.055102 -7.042053 -7.041330 -7.041072 -7.040780 -7.039848 -7.036188 -7.035645 -7.034280 -7.026685 -7.026591 -7.021012 -7.020880 -7.020856 -7.020778 -7.019631 -7.019306 -0.924615 -0.847552 -0.834274 -0.827870 -0.805246 -0.797559 -0.778174 -0.772946 -0.740227 -0.702377 -0.688746 -0.648813 -0.635384 -0.561525 -0.548369 -0.531100 -0.506695 -0.506378 -0.487167 -0.477188 -0.440339 -0.435483 -0.431099 -0.409748 -0.404392 -0.397661 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0.991752 0.999919 1.015212 1.046463 1.068399 1.073535 1.121189 1.150381 1.163219 1.205007 1.244496 1.249068 1.288809 1.364788 1.487366 5.806345 5.822241 5.840921 5.842902 5.847003 5.858591 5.861939 5.867890 5.870512 5.882042 5.884129 5.895102 5.907560 5.908887 5.917702 5.930018 5.935228 5.941347 6.562041 8.678242 8.713504 8.769709 8.906828 8.923347 8.941067 22.296739 22.403938 22.477397 22.498549 22.552221 22.587329 22.607431 22.643768 22.670537 22.677742 217.564186 217.600717 217.664255 217.833917 217.841557 217.877074 137.016791 137.016788 137.016817 137.016849 137.016828 137.016827 15.959345 15.958586 15.958558 15.953995 15.955337 15.959105 15.957393 15.956088 15.954596 15.956396 21.398714 21.398677 21.398370 21.398454 21.398488 21.398527 20.478769 20.478661 20.498041 20.478734 20.499041 20.498116 20.498984 20.478280 20.478715 20.478701 20.497676 20.498131 20.497985 20.498394 20.498280 20.498208 20.497991 20.498332 1.517748 2.464306 2.478185 1.788787 2.911181 2.606434 2.867244 2.588422 1.057762 1.984810 1.810997 2.152158 1.881377 1.591736 1.817770 1.493726 1.668193 1.448692 1.599699 1.454893 1.797386 1.715203 1.997674 1.830199 1.933671 1.900069 1.316993 1.594214 1.396504 1.448212 1.634525 1.405940 2.258819 2.238653 2.361743 2.378838 2.328761 2.357249 2.471176 2.357287 2.404884 2.375790 2.533097 1.183682 0.841946 0.904654 2.028278 2.807599 1.422360 1.806155 2.693073 2.654877 2.000627 2.765923 2.718555 2.811336 0.462464 0.534439 1.083464 1.496071 1.102051 1.318153 1.320840 1.351055 1.765871 1.618492 1.600721 1.688215 1.399180 1.847104 1.656335 1.555869 1.831473 1.686526 1.453686 1.781291 1.587728 1.773693 1.688444 1.548436 1.712622 2.036826 1.927636 1.934440 2.193731 1.859113 2.070575 1.679761 2.032224 1.597182 1.831643 1.951912 2.552658 1.909928 1.983529 1.943665 1.670037 2.606797 2.285991 1.418451 1.885933 2.465060 2.320993 2.079492 2.651345 2.224770 2.408117 2.933291 2.532334 2.713665 2.806695 3.047687 2.840119 2.795437 3.061543 2.985145 2.910680 3.018952 3.002385 3.096504 2.988173 2.957200 3.139122 3.340132 3.245888 3.288804 2.979799 2.985258 3.138591 3.177659 3.284248 3.189512 3.096247 3.179084 3.538304 3.692414 3.220625 3.223795 3.227556 2.874547 3.645430 3.243146 3.532304 3.915858 3.491130 3.785396 2.999973 3.433193 16.522907 16.481956 16.534602 16.509305 16.540761 16.511828 16.470942 16.556957 16.554544 16.535127 16.548480 16.534469 16.527170 16.517375 16.525922 16.516177 16.500152 16.526787 3.535534 34.806366 34.799370 34.791371 34.945558 34.882615 34.983801 57.402064 57.396648 57.409928 57.417553 57.405397 57.393163 57.393162 57.380671 57.391676 57.389972 561.796575 561.839873 561.901708 562.100667 562.104881 562.146375 3.138184273799D+03 PT1777.900S 2017-07-30T09:32:44.000+02:00 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 Br Cl Cl Cl Cl Cl Cl C C C C C C C C C C H H H H H 0.050766 0.115983 0.107562 0.161504 0.150914 0.109442 0.106781 -0.121034 -0.144860 -0.228498 -0.214092 -0.579589 -0.657996 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0.12473 0.14951 0.15671 0.17770 0.18248 0.20163 0.21923 0.22898 0.23621 0.25023 0.26370 0.27897 0.29782 0.31085 0.32051 0.32784 0.33011 0.34856 0.35023 0.35917 0.36369 0.37391 0.37583 0.38145 0.39162 0.40471 0.40847 0.42160 0.42804 0.44099 0.44815 0.45691 0.47071 0.47298 0.49194 0.49552 0.50438 0.50649 0.53119 0.53794 0.55775 0.58514 0.60159 0.61437 0.61668 0.62361 0.63004 0.64812 0.66334 0.66924 0.67694 0.69528 0.70463 0.71346 0.72275 0.72793 0.74354 0.76154 0.77160 0.78031 0.82096 0.83345 0.86345 0.93075 0.93474 0.94343 0.98494 0.99175 0.99992 1.01521 1.04646 1.06840 1.07354 1.12119 1.15038 1.16322 1.20501 1.24450 1.24907 1.28881 1.36479 1.48737 5.80635 5.82224 5.84092 5.84290 5.84700 5.85859 5.86194 5.86789 5.87051 5.88204 5.88413 5.89510 5.90756 5.90889 5.91770 5.93002 5.93523 5.94135 6.56204 8.67824 8.71350 8.76971 8.90683 8.92335 8.94107 22.29674 22.40394 22.47740 22.49855 22.55222 22.58733 22.60743 22.64377 22.67054 22.67774 217.56419 217.60072 217.66426 217.83392 217.84156 217.87707 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 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0.08970 -0.16185 0.48417 0.13040 -0.04645 0.22328 0.03156 -0.01898 3.16859 0.71417 -0.63802 0.44813 0.48346 1.78338 -0.42221 -2.93136 0.71738 -0.00177 0.01238 -0.00270 -0.02025 -0.07176 -0.06764 -0.05777 0.01554 0.00463 -0.01727 -0.01866 -0.04474 0.01495 -0.02005 0.03107 -0.02811 0.02265 -0.08809 0.08582 -0.04528 -0.08767 -0.01679 0.00693 -0.02958 -0.03482 -0.06991 -0.05677 0.07105 -0.02091 0.03027 0.02014 0.01287 -0.01277 0.00577 -0.05149 -0.00675 -0.01856 -0.00094 0.00169 -0.00679 -0.00740 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21625 0.76588 1.05620 1.28373 1.30345 0.30032 0.49811 0.50487 0.02263 0.02974 0.03113 0.74385 1.22398 0.97513 1.00950 1.09603 0.91664 1.80293 1.78314 1.80094 0.22703 0.22896 0.22719 0.92871 0.67322 0.90374 0.93877 0.55173 0.88540 0.74385 1.22399 0.97508 1.00954 1.09532 0.91499 1.79479 1.79632 1.79597 0.22787 0.22773 0.22772 0.82308 0.84292 0.83894 0.77925 0.80897 0.80033 0.74387 1.22397 0.97514 1.00993 1.09946 0.89983 1.78417 1.80207 1.80044 0.22902 0.22712 0.22728 0.68494 0.91787 0.89649 0.56548 0.91164 0.86876 0.74386 1.22397 0.97517 1.00983 1.09750 0.90292 1.80299 1.79808 1.78568 0.22693 0.22754 0.22893 0.93024 0.86569 0.70341 0.92609 0.84406 0.59680 0.74385 1.22398 0.97535 1.00866 1.10157 0.91644 1.80138 1.80366 1.78194 0.22726 0.22666 0.22863 0.90734 0.94177 0.66213 0.91939 0.92147 0.54103 0.74385 1.22398 0.97533 1.00867 1.10189 0.91715 1.80100 1.78562 1.80038 0.22727 0.22830 0.22690 0.90287 0.70938 0.90009 0.90670 0.61140 0.86170 1.17438 0.81394 0.72466 0.58915 0.83553 0.89955 0.86562 -0.01461 0.16618 0.08127 1.17437 0.81399 0.72651 0.60371 0.81834 0.85277 0.93733 -0.01056 -0.01123 0.26481 1.17455 0.81374 0.71115 0.76287 0.87450 0.76998 0.85442 0.08445 0.07315 0.05793 1.17456 0.81373 0.71239 0.75268 0.84395 0.81240 0.83928 0.09272 0.07491 0.05105 1.17483 0.81352 0.71149 0.89294 0.78898 0.84890 0.76437 0.15957 0.12984 0.21814 1.17454 0.81398 0.72707 0.81815 0.74581 0.86992 0.91911 0.13196 0.10609 0.27955 1.17441 0.81390 0.73364 0.64171 0.86589 0.89940 0.78534 0.19386 -0.02153 -0.07752 1.17442 0.81390 0.73540 0.64326 0.86071 0.82323 0.86553 0.18317 -0.07963 -0.02855 1.17447 0.81404 0.76050 0.51968 0.84605 0.92751 0.80462 0.11310 0.15745 0.12130 1.17450 0.81411 0.76426 0.48400 0.88053 0.87341 0.82168 0.15528 0.01447 0.13142 0.50771 0.11634 0.50852 0.15871 0.50852 0.16623 0.51089 0.21830 0.51049 0.22443 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 Br Cl Cl Cl Cl Cl Cl C C C C C C C C C C H H H H H -0.012309 0.083107 0.073328 0.132522 0.110295 0.067493 0.067507 -0.135667 -0.170050 -0.176729 -0.167671 -0.502587 -0.586170 -0.009092 0.008566 -0.238731 -0.113663 0.375952 0.332765 0.325249 0.270810 0.265077 0.00000 2.82271848e-01 9.32416800e-01 -5.57945390e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7175 2.3700 -0.0142 2.4762 -159.2984 -148.1349 -146.9196 4.0225 -0.3686 0.1571 -7.8474 3.3161 4.5314 4.0225 -0.3686 0.1571 -3.5775 80.5374 12.4422 17.2139 34.5165 -8.2128 15.0478 20.1313 6.2834 -3.2076 -3713.7818 -2182.2594 -1918.2266 180.0453 50.2121 153.2893 42.6596 42.7280 34.3157 -960.3370 -935.2075 -689.3688 1.7633 24.8907 39.0659 0 -3156.7094907 5.133E-9 5.927E-5 -5.8343704,2.4654123,3.3689582,2.9905946,-0.2740736,0.1168099 C01 [X(C10H5Br1Cl6)] 0.2822718 0.9324168 -0.0055795 @ 0.000033450 -0.000031454 0.000005373 -0.000010123 0.000028162 0.000003735 0.000029987 -0.000025743 -0.000051719 -0.000065549 0.000002844 -0.000026927 -0.000048705 0.000011008 0.000016223 -0.000003228 -0.000005164 0.000060090 0.000010676 -0.000015567 0.000013418 0.000052845 0.000106331 -0.000006212 -0.000141502 -0.000083922 -0.000071546 0.000063839 -0.000133374 -0.000047022 0.000020066 0.000159328 0.000226950 0.000004952 -0.000059127 0.000133572 -0.000045603 -0.000032693 -0.000026485 0.000078354 -0.000000677 -0.000113950 -0.000016818 0.000060782 -0.000065676 -0.000033987 0.000018428 0.000029739 0.000047100 0.000015306 -0.000014186 -0.000016832 -0.000029451 -0.000029720 0.000023410 0.000005056 0.000024519 -0.000010003 -0.000026590 -0.000037358 0.000010995 0.000033491 -0.000013517 0.000016676 0.000003025 -0.000009299 412.7289999999998 AuxInfo=1/0/N:16,17,9,13,8,15,14,11,10,12,1,7,6,3,2,4,5/E:(16,17)/CRV:1.3,2.3,6.3,7.3/rA:22BrClClClClClClCCCCCCC3C3C3C3HHHHH/rB:;;;;;;;s8;s2s8;s3s9;s4s5s10s11;s1s8;s6s10;s7s11s14;s9;s13s16;s8;s9;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000102951 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H5BrCl6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 412.7289999999998 0 1 AuxInfo=1/0/N:16,17,9,13,8,15,14,11,10,12,1,7,6,3,2,4,5/E:(16,17)/CRV:1.3,2.3,6.3,7.3/rA:22BrClClClClClClCCCCCCC3C3C3C3HHHHH/rB:;;;;;;;s8;s2s8;s3s9;s4s5s10s11;s1s8;s6s10;s7s11s14;s9;s13s16;s8;s9;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20260.inp" -scrdir="/scratch/" chk=000102951-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 000102951 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000308 0.000103 0.010405 0.003252 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.618851e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2146.4194283889 229 495 229 87 87 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 22 22 22 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 0 412.7289999999998 AuxInfo=1/0/N:16,17,9,13,8,15,14,11,10,12,1,7,6,3,2,4,5/E:(16,17)/CRV:1.3,2.3,6.3,7.3/rA:22BrClClClClClClCCCCCCC3C3C3C3HHHHH/rB:;;;;;;;s8;s2s8;s3s9;s4s5s10s11;s1s8;s6s10;s7s11s14;s9;s13s16;s8;s9;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.647680 0.000000 6.877296 5.724878 0.000000 7.080969 3.551534 3.565229 0.000000 5.586526 3.627401 3.608087 2.988754 0.000000 5.508605 3.400679 5.648404 4.390976 5.720181 0.000000 6.803877 5.643655 3.403102 4.393309 5.711268 3.546769 0.000000 2.998282 2.864074 4.159855 4.168932 3.059855 3.847822 4.521729 0.000000 4.006070 4.160577 2.873707 4.181180 3.073963 4.508749 3.836969 1.585681 0.000000 4.269330 1.835357 4.050013 2.885970 2.881587 2.927654 4.078257 1.574223 2.468339 0.000000 5.340451 4.048576 1.835112 2.885102 2.875802 4.075784 2.920522 2.475215 1.588866 2.275832 0.000000 5.395146 2.902035 2.899413 1.847514 1.860850 4.032553 4.028789 2.427612 2.437449 1.576690 1.572649 0.000000 2.077018 3.612421 5.218179 5.437779 4.604579 3.715230 4.753847 1.548989 2.501263 2.644582 3.559244 3.827929 0.000000 4.962026 2.858638 3.996126 3.132584 4.108206 1.773305 2.820763 2.528265 2.915293 1.535054 2.330462 2.369897 2.986824 0.000000 5.550883 3.994523 2.860751 3.129889 4.105233 2.822278 1.769568 2.931095 2.527099 2.336641 1.531345 2.368243 3.513281 1.359848 0.000000 3.868319 5.130177 3.641632 5.396520 4.583634 4.647968 3.677636 2.443935 1.511637 3.472503 2.627529 3.783347 2.379584 3.413586 2.933292 0.000000 2.932632 4.892260 4.854758 5.968368 5.232356 4.240217 4.215317 2.428560 2.385578 3.536147 3.521221 4.360100 1.501773 3.439341 3.435711 1.361958 0.000000 2.854845 2.925745 4.708146 4.534180 2.741034 4.739232 5.558335 1.099215 2.238314 2.186331 3.199355 2.802474 2.210646 3.472949 3.916415 3.231619 3.220249 0.000000 4.348003 4.748884 2.907284 4.567159 2.787499 5.561492 4.711704 2.256250 1.103157 3.220392 2.193784 2.833953 3.282882 3.916040 3.468668 2.195231 3.168011 2.420289 0.000000 2.526132 3.354382 5.845398 5.561352 5.196585 3.014900 4.826421 2.247481 3.361974 2.755069 4.089357 4.193738 1.100101 2.822468 3.668052 3.226505 2.213362 2.919084 4.250074 0.000000 4.789454 6.147513 3.592772 5.980750 5.264478 5.390136 3.694588 3.497534 2.292082 4.418896 3.109958 4.495080 3.432281 4.186152 3.416113 1.093156 2.185286 4.238190 2.702773 4.227727 0.000000 3.253086 5.758704 5.733675 6.954225 6.324475 4.700184 4.683624 3.474497 3.440826 4.515486 4.507762 5.412269 2.276063 4.230470 4.231103 2.189473 1.092895 4.216862 4.168759 2.685612 2.635880 0.000000 C10H5BrCl6 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 0 412.7289999999998 AuxInfo=1/0/N:16,17,9,13,8,15,14,11,10,12,1,7,6,3,2,4,5/E:(16,17)/CRV:1.3,2.3,6.3,7.3/rA:22BrClClClClClClCCCCCCC3C3C3C3HHHHH/rB:;;;;;;;s8;s2s8;s3s9;s4s5s10s11;s1s8;s6s10;s7s11s14;s9;s13s16;s8;s9;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.2922194 0.1698007 0.1633875 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= 9180 NPrTT= 42256 LenC2= 7971 LenP2D= 24255. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 229 RedAO= T EigKep= 1.21D-03 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 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= 221 221 221 221 221 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -3156.55068390044 -3156.56342578970 -0.012741889257 -3156.60889969017 -0.045473900470 -3156.60722398792 0.001675702244 -3156.69946611023 -0.092242122305 -3156.70858228615 -0.009116175917 -3156.70933571652 -0.000753430378 -3156.70939337060 -0.000057654080 -3156.70942045483 -0.000027084222 -3156.70942122882 -0.000000773998 -3156.70942130106 -0.000000072233 -3156.70942131312 -0.000000012059 -3156.70942131433 -0.000000001215 -3156.70942131448 -0.000000000145 -3156.70942131454 -0.000000000062 -3156.70942131443 0.000000000108 -3156.70942131 16 3.138184357666e+03 -1.176609564540e+04 3.324782438028e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=353041694. IVT= 179029 IEndB= 179029 NGot= 939524096 MDV= 592565788 LenX= 592565788 LenY= 592512906 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523643 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=352869809. 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.79D-14 1.45D-09 XBig12= 3.37D+02 8.16D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.79D-14 1.45D-09 XBig12= 8.56D+01 1.94D+00. 66 vectors produced by pass 2 Test12= 1.79D-14 1.45D-09 XBig12= 7.81D-01 1.88D-01. 66 vectors produced by pass 3 Test12= 1.79D-14 1.45D-09 XBig12= 1.58D-03 3.70D-03. 66 vectors produced by pass 4 Test12= 1.79D-14 1.45D-09 XBig12= 9.03D-07 1.05D-04. 16 vectors produced by pass 5 Test12= 1.79D-14 1.45D-09 XBig12= 1.61D-10 1.51D-06. 3 vectors produced by pass 6 Test12= 1.79D-14 1.45D-09 XBig12= 3.31D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 349 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.338 15.388 159.342 -14.753 -1.993 156.721 357.706 52.864 284.188 -56.488 -4.225 309.976 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1830.100S 2017-07-30T09:41:03.000+02:00 -100.75135 -100.75008 -100.73618 -100.73071 -100.73048 -100.72908 -10.06947 -10.03866 -10.03797 -10.01332 -10.01275 -9.98935 -9.96699 -9.96691 -9.94627 -9.94552 -9.23004 -9.22880 -9.21498 -9.20942 -9.20928 -9.20786 -7.05632 -7.05510 -7.04206 -7.04134 -7.04108 -7.04077 -7.03984 -7.03620 -7.03564 -7.03426 -7.02669 -7.02660 -7.02100 -7.02089 -7.02086 -7.02077 -7.01961 -7.01929 -0.92462 -0.84755 -0.83427 -0.82787 -0.80524 -0.79756 -0.77818 -0.77295 -0.74023 -0.70238 -0.68874 -0.64881 -0.63538 -0.56152 -0.54837 -0.53110 -0.50669 -0.50638 -0.48717 -0.47718 -0.44034 -0.43548 -0.43110 -0.40975 -0.40439 -0.39765 -0.39236 -0.37245 -0.36260 -0.35842 -0.35539 -0.35134 -0.32867 -0.31662 -0.31118 -0.30721 -0.30179 -0.29782 -0.29223 -0.29049 -0.28541 -0.28405 -0.28322 -0.26242 -0.25364 -0.24899 -0.24752 -0.10742 -0.10123 -0.08484 -0.06654 -0.05542 -0.03790 -0.02713 -0.02058 -0.01742 0.02972 0.04141 0.04653 0.05702 0.05909 0.09653 0.10430 0.11289 0.11569 0.11918 0.12474 0.14950 0.15672 0.17769 0.18249 0.20165 0.21923 0.22900 0.23623 0.25024 0.26370 0.27897 0.29782 0.31085 0.32051 0.32784 0.33013 0.34857 0.35022 0.35916 0.36369 0.37391 0.37583 0.38140 0.39162 0.40472 0.40846 0.42160 0.42804 0.44099 0.44812 0.45691 0.47070 0.47293 0.49192 0.49554 0.50440 0.50649 0.53120 0.53795 0.55775 0.58512 0.60161 0.61439 0.61668 0.62361 0.63004 0.64815 0.66332 0.66923 0.67695 0.69528 0.70464 0.71344 0.72277 0.72793 0.74354 0.76155 0.77159 0.78032 0.82095 0.83347 0.86344 0.93074 0.93473 0.94345 0.98493 0.99175 0.99993 1.01522 1.04646 1.06842 1.07353 1.12119 1.15035 1.16322 1.20498 1.24452 1.24905 1.28879 1.36479 1.48736 5.80635 5.82224 5.84091 5.84291 5.84700 5.85860 5.86192 5.86787 5.87051 5.88204 5.88414 5.89510 5.90758 5.90887 5.91769 5.93002 5.93524 5.94133 6.56201 8.67824 8.71350 8.76971 8.90682 8.92335 8.94107 22.29674 22.40393 22.47740 22.49855 22.55222 22.58733 22.60743 22.64377 22.67054 22.67774 217.56420 217.60071 217.66425 217.83392 217.84156 217.87708 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 Br Cl Cl Cl Cl Cl Cl C C C C C C C C C C H H H H H -0.012366 0.083095 0.073283 0.132562 0.110317 0.067598 0.067389 -0.135589 -0.169971 -0.176848 -0.167755 -0.502665 -0.586119 -0.009198 0.008877 -0.238830 -0.113604 0.375934 0.332766 0.325243 0.270839 0.265042 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 Br Cl Cl Cl Cl Cl Cl C C C C C C C C C C -0.012366 0.083095 0.073283 0.132562 0.110317 0.067598 0.067389 0.240345 0.162795 -0.176848 -0.167755 -0.502665 -0.260876 -0.009198 0.008877 0.032009 0.151438 0.00000 -8.19318640e-02 8.60999245e-01 -4.48189775e-01 2.00337916e+02 1.53877637e+01 1.59341706e+02 -1.47531254e+01 -1.99328109e+00 1.56721325e+02 -6.8252 -1.2169 -0.0033 -0.0031 -0.0027 7.2752 42.7858 65.4000 79.2549 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.7663 65.3936 79.2548 87.0942 115.0026 123.0150 133.1889 144.9958 151.4545 154.3650 173.4314 187.9478 234.3494 246.6114 285.4261 312.8523 317.2914 336.2202 347.1020 370.9317 411.8736 497.9321 509.2201 590.0909 597.6825 651.3554 701.2509 703.7664 741.0125 764.0369 805.7501 817.2677 850.0521 867.6957 888.8431 950.9542 957.7505 975.9285 1003.4772 1031.3640 1041.7343 1069.3012 1080.8448 1096.8715 1110.5658 1138.6633 1153.4967 1207.5653 1244.2913 1264.2215 1278.7163 1296.2530 1337.2071 1605.3351 1608.1582 3051.9536 3092.8939 3093.2739 3167.6579 3197.7673 14.6896 23.5355 17.7096 29.5744 11.8384 22.6214 24.3363 25.6973 24.4617 34.4072 15.5148 13.7309 7.2271 11.7486 6.7955 5.3784 20.0550 12.3747 27.9552 15.9959 4.7936 7.8107 7.4124 9.4713 6.9919 9.7376 6.7002 6.5724 6.0991 2.2870 2.7958 6.4477 7.6120 6.2144 4.1553 2.9550 1.5319 3.7912 5.4763 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