Gaussian 09 GINC-KIMIK2076 CBGUSER 000029229 EM64L-G09RevD.01 3-May-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 682.4916610000005 0 1 AuxInfo=1/0/N:15,16,17,18,19,20,12,13,14,1,2,3,4,5,6,11,8,9,10,7/E:(1,2,3,4,5,6)(7,8,9)(10,11,12,13,14,15)(17,18,19)/CRV:16.1,20.4/rA:35BrBrBrBrBrBrP4OOOO1CCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s7;s8;s9;s10;s1s12;s2s12;s3s13;s4s13;s5s14;s6s14;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8794.inp" -scrdir="/scratch/" chk=000029229.chk nprocshared=4 mem=3GB #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 000029229 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 79 79 79 79 79 79 31 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 7 7 7 7 8 9 10 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 15 16 17 18 19 20 8 9 10 11 12 13 14 15 16 21 17 18 22 19 20 23 24 25 26 27 28 29 30 31 32 33 34 35 1.954 1.9539 1.954 1.954 1.9538 1.954 1.6207 1.6203 1.6202 1.5025 1.4174 1.4174 1.4173 1.5227 1.5235 1.0958 1.5235 1.5227 1.0966 1.5235 1.5228 1.0967 1.092 1.0932 1.0885 1.0949 1.0936 1.0893 1.0944 1.0907 1.0936 1.0882 1.0943 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 10 7 7 7 8 8 8 15 15 16 9 9 9 17 17 18 10 10 10 19 19 20 1 1 1 12 12 24 2 2 2 12 12 26 3 3 3 13 13 28 4 4 4 13 13 30 5 5 5 14 14 32 6 6 6 14 14 34 7 7 7 7 7 7 8 9 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 9 10 11 10 11 11 12 13 14 15 16 21 16 21 21 17 18 22 18 22 22 19 20 23 20 23 23 12 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 14 34 35 34 35 35 104.4486 104.4502 114.4102 102.9518 114.6183 114.6148 120.1451 118.4394 118.4388 108.019 108.8148 109.0921 110.1201 110.4741 110.2663 108.8142 108.0152 108.9677 110.1259 110.8747 109.9784 108.815 108.0188 108.8959 110.1223 110.8571 110.0657 110.119 102.831 106.7299 114.1964 112.3662 109.9311 109.9828 108.1339 105.6721 114.6626 110.8106 107.1429 109.9845 108.0496 102.4427 113.2646 112.8252 109.6358 110.1272 104.8504 104.1793 112.0749 114.7918 110.0647 109.9859 107.9723 102.4964 113.1715 113.06 109.5185 110.1183 104.8491 104.1808 112.0806 114.7837 110.0757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 8 10 11 8 9 11 7 7 7 7 7 7 7 7 7 8 8 8 16 16 16 21 21 21 8 8 8 15 15 15 21 21 21 9 9 9 18 18 18 22 22 22 9 9 9 17 17 17 22 22 22 10 10 10 20 20 20 23 23 23 10 10 10 19 19 19 23 23 23 7 7 7 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 12 12 12 13 13 13 14 14 14 15 16 21 17 18 22 19 20 23 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 3 28 29 3 28 29 3 28 29 4 30 31 4 30 31 4 30 31 5 32 33 5 32 33 5 32 33 6 34 35 6 34 35 6 34 35 66.1135 173.8963 -59.9968 174.0271 65.1419 -59.9931 65.9773 174.8613 -60.0014 179.5288 59.9921 -60.3504 59.9977 179.5388 -61.0099 59.9964 179.5357 -60.9469 58.9676 -56.1129 177.7996 177.6761 62.5956 -63.492 -60.2811 -175.3616 58.5509 55.5402 -66.5588 172.0087 -62.6795 175.2215 53.789 175.1547 53.0557 -68.3768 175.537 54.5246 -70.7719 57.3189 -63.6935 171.01 -64.6325 174.3551 49.0585 58.9592 -57.3482 176.1304 177.6679 61.3606 -65.1609 -59.8509 -176.1582 57.3204 175.5382 54.6874 -70.5665 57.3173 -63.5335 171.2127 -64.7301 174.4191 49.1653 58.9681 -57.3354 176.1297 177.678 61.3744 -65.1604 -59.8071 -176.1107 57.3544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 210 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 35 35 35 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= 11026 NPrTT= 50460 LenC2= 10539 LenP2D= 32289. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 244 RedAO= T EigKep= 4.39D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00222 0.00352 0.00429 0.00470 0.00502 0.00525 0.00589 0.00795 0.01533 0.01978 0.03127 0.04014 0.04163 0.04327 0.05098 0.05174 0.05386 0.05476 0.05593 0.05615 0.05625 0.05663 0.05693 0.05734 0.05746 0.05754 0.05777 0.05831 0.05999 0.07387 0.07837 0.08203 0.11877 0.13041 0.13288 0.14879 0.15160 0.15781 0.15838 0.15850 0.15872 0.15929 0.15963 0.15963 0.15995 0.15998 0.16009 0.16031 0.16050 0.16095 0.16110 0.16154 0.16304 0.17256 0.17813 0.18134 0.18904 0.19637 0.20105 0.20373 0.21366 0.21779 0.21900 0.22274 0.22640 0.23020 0.24158 0.25331 0.25421 0.27000 0.29915 0.30420 0.30556 0.30800 0.31517 0.32221 0.33796 0.34056 0.34122 0.34271 0.34325 0.34335 0.34377 0.34438 0.34448 0.34549 0.34733 0.34871 0.34911 0.34980 0.35314 0.37090 0.42790 0.43307 0.44378 0.47022 0.47995 0.67772 RFO step: Lambda=-1.84500525D-06. 1 2 0.00008909 0.00000000 0.00000030 0.00000030 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 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 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 3.80917 3.81978 3.82513 3.80389 3.82270 3.80363 3.24214 3.24226 3.24230 3.01625 2.81682 2.84238 2.84108 2.88608 2.90418 2.09785 2.91366 2.88158 2.08918 2.91437 2.88151 2.08935 2.07621 2.08019 2.07976 2.08151 2.07928 2.07972 2.08011 2.07886 2.07995 2.08011 2.08014 2.07871 1.78576 1.79434 2.01504 1.75721 2.02779 2.04344 2.09574 2.08127 2.10511 1.83228 1.95324 1.90637 1.98789 1.92586 1.85826 1.86087 1.83614 1.91624 1.97617 1.92885 1.94100 1.86625 1.83196 1.90993 1.97070 1.93321 1.94654 1.94583 1.85293 1.84556 1.93909 1.93878 1.93789 1.97340 1.84537 1.84400 1.93353 1.93020 1.93409 1.92641 1.85333 1.83980 1.96122 1.93616 1.94128 1.95229 1.84866 1.84770 1.93425 1.93402 1.94374 1.92936 1.85195 1.84131 1.96109 1.94032 1.93408 1.95581 1.84752 1.84672 1.93672 1.93114 1.94274 1.74808 -2.71763 -0.47139 3.04827 1.20191 -1.02366 1.07960 2.91911 -1.14883 -2.85966 1.25875 -0.79449 1.46249 -2.71751 -0.62742 1.38569 -2.80011 -0.70910 1.31711 -0.74594 -2.91244 -2.82351 1.39662 -0.76988 -0.73484 -2.79790 1.31879 1.05537 -1.01248 3.11919 -1.01951 -3.08737 1.04431 3.13719 1.06934 -1.08217 -3.02441 1.19364 -0.99175 1.24802 -0.81712 -3.00251 -0.94267 -3.00781 1.08998 1.30773 -0.75098 -2.91810 -2.95000 1.27447 -0.89264 -0.76584 -2.82455 1.29151 -3.03266 1.18524 -0.99377 1.24445 -0.82084 -2.99985 -0.95288 -3.01816 1.08601 1.27447 -0.78671 -2.95223 -2.98212 1.23988 -0.92564 -0.79197 -2.85315 1.26451 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00005 0.00004 0.00000 -0.00002 0.00004 0.00010 -0.00005 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00004 0.00003 0.00001 -0.00005 0.00002 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00004 0.00000 0.00013 0.00010 0.00009 0.00002 0.00004 0.00002 0.00000 0.00000 0.00000 0.00011 0.00010 0.00009 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00006 0.00001 0.00012 -0.00008 0.00016 0.00002 0.00006 0.00003 -0.00004 0.00008 0.00001 0.00007 -0.00006 0.00009 -0.00001 -0.00003 0.00005 0.00003 0.00002 0.00002 0.00013 0.00001 0.00004 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00003 0.00002 0.00001 0.00022 -0.00013 0.00001 0.00013 -0.00018 -0.00001 -0.00007 -0.00011 0.00001 0.00007 -0.00004 -0.00008 0.00010 0.00008 -0.00013 -0.00003 0.00013 0.00010 0.00001 -0.00010 -0.00009 -0.00029 0.00016 0.00010 0.00008 -0.00010 0.00005 0.00006 0.00000 0.00011 -0.00014 0.00002 -0.00004 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00003 0.00002 0.00002 0.00001 -0.00004 -0.00010 0.00009 0.00009 0.00009 0.00003 -0.00002 -0.00012 -0.00005 0.00011 0.00004 0.00000 0.00002 -0.00012 -0.00003 0.00006 0.00002 0.00005 -0.00012 0.00000 0.00001 -0.00023 -0.00006 -0.00017 -0.00032 -0.00028 -0.00026 -0.00127 -0.00103 -0.00117 -0.00001 -0.00016 0.00008 0.00052 0.00058 0.00059 0.00071 0.00075 0.00094 -0.00027 -0.00022 -0.00009 -0.00021 -0.00016 -0.00002 -0.00025 -0.00020 -0.00007 0.00015 0.00018 0.00016 0.00001 0.00005 0.00003 -0.00006 -0.00002 -0.00004 -0.00029 -0.00031 -0.00033 -0.00044 -0.00046 -0.00048 -0.00024 -0.00027 -0.00028 -0.00029 -0.00044 -0.00028 -0.00024 -0.00039 -0.00023 -0.00044 -0.00059 -0.00043 0.00017 0.00003 0.00015 0.00010 -0.00003 0.00009 0.00005 -0.00008 0.00004 -0.00002 0.00000 0.00008 -0.00022 -0.00021 -0.00013 -0.00025 -0.00023 -0.00015 0.00004 0.00000 -0.00013 0.00006 -0.00017 -0.00004 -0.00002 -0.00002 0.00006 -0.00007 -0.00003 -0.00007 0.00006 -0.00009 0.00001 0.00003 -0.00006 -0.00003 -0.00002 -0.00002 -0.00013 -0.00001 -0.00004 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00004 -0.00002 -0.00001 -0.00025 0.00015 0.00000 -0.00015 0.00020 0.00001 0.00007 0.00008 -0.00001 -0.00007 0.00007 0.00008 -0.00012 -0.00010 0.00014 0.00005 -0.00014 -0.00010 -0.00003 0.00011 0.00009 0.00030 -0.00018 -0.00011 -0.00008 0.00011 -0.00005 -0.00005 0.00000 -0.00010 0.00015 -0.00003 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00004 -0.00003 0.00000 0.00004 0.00011 -0.00009 -0.00009 -0.00008 -0.00002 0.00003 0.00011 0.00004 -0.00010 -0.00004 0.00000 -0.00002 0.00014 0.00002 -0.00007 -0.00002 -0.00004 0.00013 0.00000 -0.00001 0.00037 0.00018 0.00031 0.00036 0.00031 0.00029 0.00119 0.00092 0.00107 -0.00007 0.00009 -0.00018 -0.00062 -0.00070 -0.00072 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0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00014 0.00012 0.00014 0.00004 0.00003 0.00003 -0.00007 -0.00011 -0.00010 -0.00007 -0.00007 -0.00010 -0.00010 -0.00012 -0.00013 0.00008 0.00009 0.00006 -0.00007 -0.00008 -0.00007 -0.00004 -0.00005 -0.00004 -0.00006 -0.00007 -0.00006 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00002 0.00005 0.00006 0.00005 0.00005 0.00007 0.00005 0.00006 0.00008 0.00006 -0.00004 -0.00006 -0.00005 -0.00003 -0.00005 -0.00004 -0.00004 -0.00005 -0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00004 -0.00005 -0.00005 -0.00003 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 3.80914 3.81979 3.82512 3.80387 3.82270 3.80361 3.24218 3.24227 3.24231 3.01626 2.81681 2.84238 2.84108 2.88608 2.90417 2.09785 2.91365 2.88158 2.08917 2.91437 2.88151 2.08935 2.07621 2.08019 2.07976 2.08151 2.07928 2.07971 2.08011 2.07886 2.07995 2.08011 2.08014 2.07871 1.78573 1.79436 2.01504 1.75720 2.02780 2.04344 2.09574 2.08124 2.10511 1.83228 1.95327 1.90637 1.98787 1.92584 1.85827 1.86089 1.83614 1.91624 1.97615 1.92886 1.94100 1.86627 1.83193 1.90991 1.97070 1.93323 1.94654 1.94584 1.85293 1.84557 1.93910 1.93877 1.93789 1.97340 1.84536 1.84400 1.93354 1.93020 1.93409 1.92639 1.85332 1.83980 1.96123 1.93617 1.94128 1.95229 1.84867 1.84771 1.93426 1.93401 1.94374 1.92936 1.85195 1.84130 1.96109 1.94034 1.93407 1.95579 1.84752 1.84672 1.93674 1.93114 1.94273 1.74821 -2.71752 -0.47124 3.04832 1.20194 -1.02363 1.07953 2.91901 -1.14893 -2.85974 1.25868 -0.79459 1.46238 -2.71763 -0.62755 1.38577 -2.80002 -0.70904 1.31705 -0.74603 -2.91251 -2.82354 1.39657 -0.76991 -0.73490 -2.79797 1.31873 1.05537 -1.01248 3.11919 -1.01952 -3.08737 1.04430 3.13722 1.06937 -1.08215 -3.02436 1.19371 -0.99170 1.24807 -0.81705 -3.00246 -0.94261 -3.00773 1.09005 1.30768 -0.75104 -2.91815 -2.95003 1.27443 -0.89268 -0.76588 -2.82460 1.29147 -3.03268 1.18522 -0.99378 1.24445 -0.82084 -2.99984 -0.95289 -3.01818 1.08600 1.27443 -0.78676 -2.95228 -2.98216 1.23984 -0.92568 -0.79198 -2.85317 1.26449 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000025 0.000357 0.000089 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.310712e-09 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 1 2 3 4 5 6 7 7 7 7 8 9 10 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 15 16 17 18 19 20 8 9 10 11 12 13 14 15 16 21 17 18 22 19 20 23 24 25 26 27 28 29 30 31 32 33 34 35 2.0157 2.0213 2.0242 2.0129 2.0229 2.0128 1.7157 1.7157 1.7158 1.5961 1.4906 1.5041 1.5034 1.5272 1.5368 1.1101 1.5418 1.5249 1.1055 1.5422 1.5248 1.1056 1.0987 1.1008 1.1006 1.1015 1.1003 1.1005 1.1007 1.1001 1.1007 1.1007 1.1008 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 10 7 7 7 8 8 8 15 15 16 9 9 9 17 17 18 10 10 10 19 19 20 1 1 1 12 12 24 2 2 2 12 12 26 3 3 3 13 13 28 4 4 4 13 13 30 5 5 5 14 14 32 6 6 6 14 14 34 7 7 7 7 7 7 8 9 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 9 10 11 10 11 11 12 13 14 15 16 21 16 21 21 17 18 22 18 22 22 19 20 23 20 23 23 12 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 14 34 35 34 35 35 102.3166 102.8083 115.4532 100.6809 116.1839 117.0802 120.0771 119.2477 120.6138 104.9822 111.9122 109.227 113.8976 110.3437 106.4707 106.62 105.2032 109.7924 113.2262 110.5149 111.211 106.9283 104.9634 109.4307 112.9126 110.7649 111.5285 111.4881 106.1648 105.743 111.1017 111.0839 111.0332 113.0676 105.732 105.6534 110.7831 110.5924 110.8149 110.3752 106.1878 105.4126 112.3698 110.9336 111.227 111.8581 105.9204 105.8656 110.8246 110.8111 111.3683 110.5439 106.1092 105.4994 112.3623 111.1724 110.8147 112.0594 105.8551 105.8091 110.9661 110.6461 111.3106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 11 8 10 11 8 9 11 7 7 7 7 7 7 7 7 7 8 8 8 16 16 16 21 21 21 8 8 8 15 15 15 21 21 21 9 9 9 18 18 18 22 22 22 9 9 9 17 17 17 22 22 22 10 10 10 20 20 20 23 23 23 10 10 10 19 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 12 12 12 13 13 13 14 14 14 15 16 21 17 18 22 19 20 23 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 3 28 29 3 28 29 3 28 29 4 30 31 4 30 31 4 30 31 5 32 33 5 32 33 5 32 33 6 34 35 6 34 35 6 34 100.1574 -155.709 -27.0084 174.6532 68.8644 -58.6513 61.8566 167.2528 -65.8233 -163.8466 72.121 -45.521 83.7943 -155.7017 -35.9488 79.3941 -160.4345 -40.6285 75.4651 -42.7394 -166.8706 -161.7749 80.0205 -44.1107 -42.1032 -160.3078 75.561 60.4684 -58.0109 178.7166 -58.4137 -176.893 59.8345 179.7479 61.2687 -62.0039 -173.2858 68.3908 -56.8231 71.506 -46.8174 -172.0312 -54.0113 -172.3347 62.4515 74.9274 -43.0281 -167.1948 -169.0226 73.022 -51.1447 -43.8796 -161.835 73.9983 -173.7588 67.909 -56.939 71.3017 -47.0305 -171.8785 -54.5959 -172.9281 62.2239 73.0217 -45.0752 -169.1506 -170.8631 71.04 -53.0354 -45.3767 -163.4736 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 682.4916610000005 AuxInfo=1/0/N:15,16,17,18,19,20,12,13,14,1,2,3,4,5,6,11,8,9,10,7/E:(1,2,3,4,5,6)(7,8,9)(10,11,12,13,14,15)(17,18,19)/CRV:16.1,20.4/rA:35BrBrBrBrBrBrP4OOOO1CCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s7;s8;s9;s10;s1s12;s2s12;s3s13;s4s13;s5s14;s6s14;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.955501 0.000000 8.893055 7.919171 0.000000 5.918331 7.984085 4.960435 0.000000 7.673198 5.096536 7.994270 8.840538 0.000000 5.853123 6.983860 7.644984 5.849376 4.960264 0.000000 4.566074 3.765495 4.890255 4.567016 4.890035 4.566964 0.000000 3.093182 3.065634 6.391172 5.116392 5.298519 4.755642 1.620659 0.000000 4.764511 5.062166 4.135025 3.093172 6.374249 5.088077 1.620290 2.561694 0.000000 5.089809 4.744696 5.258257 4.718906 4.134883 3.093172 1.620247 2.561687 2.535222 0.000000 5.686985 3.355510 4.644853 5.681778 4.644620 5.681679 1.502462 2.626122 2.628870 2.628780 0.000000 2.860750 2.858968 6.886580 5.561360 6.412655 6.110880 2.634932 1.417427 3.145891 3.908795 3.227950 0.000000 6.124514 6.174846 2.858949 2.860869 6.804815 5.489049 2.611858 3.898138 1.417407 3.075624 3.201504 4.519666 0.000000 5.503600 4.576082 6.356704 6.078419 2.858909 2.860759 2.611738 3.116353 3.877328 1.417318 3.201401 4.490763 4.444982 0.000000 1.954034 3.221475 8.374155 6.494922 6.987410 6.499047 3.927116 2.379725 4.474405 4.895698 4.599693 1.522726 5.886311 5.224567 0.000000 4.248641 1.953934 6.877850 6.595818 6.282160 7.066107 3.071677 2.392325 3.829789 4.509857 2.899592 1.523545 5.005088 4.925690 2.497189 0.000000 7.073100 6.058138 1.953962 4.248674 6.778316 6.524637 3.039572 4.485273 2.392223 3.759671 2.855240 4.945142 1.523452 4.922556 6.439946 4.963985 0.000000 6.550808 7.329537 3.154867 1.954012 8.297046 6.416885 3.915155 4.904798 2.379652 4.410543 4.580355 5.277072 1.522726 5.819690 6.545555 5.898243 2.497201 0.000000 6.543083 4.295843 6.205170 7.023397 1.953822 4.248638 3.039497 3.794057 4.466870 2.392226 2.855110 4.971542 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-171.2481 -203.4257 1.2641 3.9653 -9.1418 -1.0064 16.5920 -15.5856 1.2641 3.9653 -9.1418 21.9042 -79.0851 55.4658 0.5940 -24.6413 17.9704 11.6668 -27.4722 52.9770 -0.9656 -7140.3948 -4944.8568 -3644.6600 10.1320 74.5198 94.3041 -253.3074 39.2069 -86.3929 -2044.8374 -1964.0127 -1557.3512 -98.2610 20.0598 -7.7210 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 0 682.4916610000005 AuxInfo=1/0/N:15,16,17,18,19,20,12,13,14,1,2,3,4,5,6,11,8,9,10,7/E:(1,2,3,4,5,6)(7,8,9)(10,11,12,13,14,15)(17,18,19)/CRV:16.1,20.4/rA:35BrBrBrBrBrBrP4OOOO1CCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s7;s8;s9;s10;s1s12;s2s12;s3s13;s4s13;s5s14;s6s14;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.350077 0.000000 8.408365 9.313966 0.000000 6.537823 8.447758 5.097799 0.000000 8.774093 4.689944 8.837327 8.223102 0.000000 6.460296 5.686535 8.605319 5.092821 5.122404 0.000000 4.699444 4.357700 5.163635 4.593736 5.167484 4.644280 0.000000 3.356092 3.340573 6.683724 5.334968 5.561133 4.401297 1.715669 0.000000 4.517832 5.854415 4.274975 3.362874 6.703659 5.185810 1.715731 2.672655 0.000000 5.746774 4.812826 5.678881 4.161215 4.278878 3.336235 1.715752 2.681880 2.641728 0.000000 5.644678 4.440273 4.956706 5.841011 5.078735 5.963670 1.596130 2.800886 2.812140 2.825744 0.000000 2.941256 2.980263 7.347455 6.597069 6.311760 5.732740 2.780060 1.490598 3.638368 4.059557 3.215985 0.000000 5.911790 7.126562 2.940710 2.943244 7.223958 5.936093 2.779905 4.104329 1.504121 3.261068 3.430973 5.058859 0.000000 6.446670 4.233101 6.978281 5.434426 2.942803 2.946489 2.798456 3.258895 4.075372 1.503434 3.532540 4.487225 4.743842 0.000000 2.015724 3.372808 8.563431 7.123131 7.235511 5.899867 4.015593 2.394036 4.593917 5.039905 4.709178 1.527247 6.087524 5.361825 0.000000 4.340530 2.021341 7.929214 7.733325 5.659945 6.312808 3.389225 2.508683 4.672248 4.525870 3.218890 1.536824 5.943094 4.570387 2.568260 0.000000 6.422881 7.554850 2.024174 4.359235 7.846087 7.306891 3.419500 4.782251 2.442599 4.324922 3.400123 5.374475 1.541840 5.707995 6.552429 6.085061 0.000000 6.116059 8.217341 3.462382 2.012933 8.424963 6.270220 3.992726 4.984707 2.406354 4.264398 4.883339 5.966732 1.524865 5.750662 6.725648 7.071201 2.560636 0.000000 7.557459 4.605973 6.888166 6.385577 2.022888 4.362535 3.397470 4.216448 4.808508 2.447241 3.436835 5.198837 5.214248 1.542217 6.307659 4.903251 5.874545 6.437244 0.000000 7.232530 5.377737 7.701044 5.318622 3.457357 2.012792 4.015915 4.370720 4.920838 2.401929 4.950765 5.711884 5.423471 1.524830 6.350961 5.944940 6.613383 6.140288 2.556293 0.000000 2.955535 3.942078 6.768635 6.563504 7.042133 6.520492 2.915294 2.131702 3.407848 4.474709 3.116656 1.110136 4.725191 5.159361 2.178013 2.135806 4.780810 5.619730 5.752021 6.423136 0.000000 6.644542 7.148693 3.049877 2.988067 6.546434 5.556349 2.860521 4.378248 2.147266 2.814277 3.441365 5.489706 1.105545 4.202979 6.588049 6.196460 2.189575 2.183415 4.527477 4.768145 5.320874 0.000000 5.864709 3.228761 7.657164 6.024573 3.062527 3.009908 2.909557 2.782142 4.334758 2.142126 3.649437 3.840364 5.283381 1.105639 4.568042 3.830802 6.182614 6.278361 2.193155 2.187438 4.679816 4.932360 0.000000 2.550169 3.120551 9.057725 7.099883 6.835466 5.154641 4.221605 2.506706 4.917263 4.884728 5.100717 2.178944 6.414413 4.988844 1.098682 3.000772 7.085016 7.006916 6.073361 5.800612 3.077892 6.785938 4.103595 0.000000 2.545378 3.518772 9.332671 8.188036 7.828347 6.880901 4.910798 3.367262 5.542696 6.016497 5.360436 2.180315 7.010861 6.243449 1.100789 2.727264 7.320916 7.686787 7.064980 7.290220 2.633920 7.540647 5.383234 1.813002 0.000000 5.106818 2.550179 7.245661 7.596192 5.180214 6.460637 3.037149 2.762583 4.450294 4.199427 2.410886 2.184805 5.530398 4.278137 3.515676 1.100563 5.531813 6.812162 4.309487 5.760650 2.483126 5.683181 3.741573 3.942760 3.773362 0.000000 4.557731 2.549625 8.604977 8.656143 6.549605 7.333909 4.376602 3.461171 5.515333 5.610185 4.054037 2.183089 6.776577 5.662395 2.834154 1.101490 6.758566 7.874992 5.926592 7.031118 2.485768 7.118780 4.895133 3.433656 2.552828 1.812752 0.000000 6.093221 7.903735 2.559255 4.721465 8.717203 7.908617 3.965486 5.042903 2.783600 5.083834 3.998209 5.428167 2.208904 6.491924 6.477803 6.269270 1.100305 2.758812 6.773155 7.420268 4.670272 3.115926 6.842487 7.125565 7.175828 5.835061 6.815774 0.000000 6.467895 6.910114 2.548050 5.132378 7.205263 7.334473 3.063286 4.495569 2.665876 4.129746 2.577750 4.951345 2.191113 5.355545 6.282501 5.415851 1.100538 3.508048 5.315416 6.445712 4.372817 2.556978 5.774181 6.844035 6.974076 4.732081 6.063242 1.816238 0.000000 5.421045 8.221868 4.100251 2.545408 9.007349 6.602669 4.226244 4.903924 2.514161 4.772231 5.172222 5.713528 2.174923 6.253135 6.305069 6.960669 2.930270 1.100748 7.057232 6.713558 5.275360 3.082286 6.616018 6.667418 7.219980 6.836047 7.669297 2.722642 3.864349 0.000000 7.130973 9.197321 2.966211 2.544177 9.124442 7.166036 4.893860 6.017344 3.378157 5.111087 5.585159 6.959995 2.174253 6.576627 7.774147 8.002764 2.757937 1.100085 7.115176 6.916162 6.541494 2.626370 7.196004 8.090228 8.709250 7.659825 8.785376 2.937137 3.806338 1.817761 0.000000 8.316459 5.701455 6.541735 6.223929 2.557169 4.713858 3.917131 5.002842 5.071186 2.785237 3.931527 6.076625 5.164764 2.209419 7.222734 5.878958 5.832202 6.337472 1.100665 2.754271 6.525931 4.301708 3.119286 7.013447 8.028401 5.214092 6.901924 6.825966 5.349245 7.097500 6.878723 0.000000 7.283449 4.260433 6.488628 6.653979 2.548289 5.140299 3.031784 3.945213 4.559799 2.676601 2.617857 4.698306 5.002587 2.194613 5.966543 4.244231 5.401483 6.370746 1.100746 3.506988 5.132450 4.445248 2.563292 5.907159 6.636523 3.484239 5.205825 6.255888 4.684598 6.925150 7.037779 1.812221 0.000000 7.737088 6.317988 7.160881 4.750257 4.069545 2.544333 4.241469 4.913830 4.865843 2.525731 5.165301 6.327988 5.069007 2.176683 7.052462 6.661092 6.309191 5.683851 2.910607 1.100761 6.905355 4.278505 3.089393 6.589771 8.040445 6.376534 7.761426 7.178767 6.252837 6.389947 6.337327 2.694789 3.851352 0.000000 8.050197 5.559078 8.614983 6.372497 2.963153 2.543170 4.914056 5.172550 5.961988 3.376383 5.673708 6.402843 6.463150 2.172083 7.000190 6.434049 7.589096 7.223080 2.763091 1.100004 7.193553 5.761056 2.618016 6.368919 7.863775 6.247635 7.486104 8.425570 7.341042 7.810979 7.972395 2.954667 3.810520 1.817081 0.000000 0.0859123 0.0603793 0.0523903 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= 237 237 237 237 237 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11026 NPrTT= 50460 LenC2= 10427 LenP2D= 31394. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 244 RedAO= T EigKep= 4.91D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 238 238 238 238 238 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1072.90135759756 -1072.79402781585 0.107329781713 -1073.17052368638 -0.376495870534 -1071.91195599031 1.258567696068 -1073.28719622885 -1.375240238537 -1073.39295531239 -0.105759083538 -1073.39312400241 -0.000168690026 -1073.39338829129 -0.000264288874 -1073.39339337833 -0.000005087039 -1073.39339400201 -0.000000623688 -1073.39339411546 -0.000000113442 -1073.39339413223 -0.000000016771 -1073.39339413400 -0.000000001770 -1073.39339413420 -0.000000000203 -1073.39339413422 -0.000000000022 -1073.39339413 15 1.017800657046e+03 -6.012433944508e+03 2.159887184071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200156 IEndB= 200156 NGot= 402653184 MDV= 402529449 LenX= 402529449 LenY= 402469472 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 3.29420637e-01 -9.04884438e-01 1.21537256e+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 35 35 35 35 35 35 15 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004626882 -0.003107728 -0.024022649 -0.017588889 0.010475558 0.011792310 0.023045201 0.011978938 0.008371642 -0.002106223 -0.003725781 -0.024606815 -0.020993730 0.016132001 0.005162933 0.003268283 -0.006450281 -0.024173349 -0.002718116 -0.006340725 -0.028374423 -0.022007410 0.003693443 -0.037099107 0.011378934 -0.036710515 -0.022452170 0.024642918 0.017935620 -0.029118214 -0.002218019 0.011792962 0.090125269 -0.013709751 -0.024430165 0.013039860 0.037715834 0.010830128 0.004576192 -0.028994856 0.029012570 -0.001313886 -0.002435964 0.000089911 -0.002225900 0.004509473 -0.024155660 0.009297038 -0.004159783 0.005976957 0.009110032 -0.000036133 -0.006400041 -0.001444488 -0.002100728 -0.003208593 0.010617944 0.005724239 0.002234985 -0.002185714 0.006584015 -0.006279988 -0.000802080 0.001645520 0.007009100 -0.002476814 -0.007249073 -0.002119185 -0.001349957 -0.001122406 0.003767411 0.008127263 0.002532169 -0.003968659 0.004024188 0.003937627 0.007813167 0.001176321 -0.001100496 -0.006269537 -0.000626356 0.000432682 -0.004658200 -0.000146293 -0.006835515 -0.001192372 0.001457373 -0.000634371 -0.002830789 0.006086933 -0.000159540 0.005404767 0.005800408 0.004045519 0.002800275 -0.001071260 0.003446795 -0.006142288 0.002629356 0.003103090 0.002200745 0.005614655 -0.004468178 -0.001158030 0.006479758 0.090125269 0.015340979 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1073.45611336106 -1073.45805923346 -0.001945872401 -1073.45796836708 0.000090866373 -1073.45808639612 -0.000118029032 -1073.45808857565 -0.000002179533 -1073.45808997373 -0.000001398077 -1073.45809002286 -0.000000049138 -1073.45809003328 -0.000000010416 -1073.45809003363 -0.000000000347 -1073.45809003366 -0.000000000033 -1073.45809003369 -0.000000000030 -1073.45809003 11 1.015850201753e+03 -5.856880054297e+03 2.083802205707e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200156 IEndB= 200156 NGot= 402653184 MDV= 402529449 LenX= 402529449 LenY= 402469472 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|6 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|7 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 1.21432 0.76917 1.12662 1.28610 1.24029 0.34419 0.47508 0.44858 0.02356 0.02465 0.02451 1.21451 0.76901 1.05466 1.27772 1.32024 0.29158 0.47887 0.50825 0.02347 0.02774 0.02380 1.21462 0.76831 1.11863 1.21124 1.32252 0.34132 0.41860 0.52534 0.02429 0.02087 0.02114 1.21444 0.76966 1.33609 1.25802 1.05799 0.50884 0.45862 0.29239 0.02375 0.02453 0.02542 1.21464 0.76852 0.98194 1.31286 1.35750 0.22194 0.50565 0.55303 0.02050 0.02301 0.02138 1.21425 0.76960 1.37027 1.25101 1.03064 0.54591 0.44736 0.27002 0.02684 0.02299 0.02402 0.74228 1.22727 0.95460 1.02550 1.06559 0.19107 1.82838 1.82809 1.83111 0.16561 0.16578 0.16452 0.54211 0.53779 0.58039 0.30531 0.29690 0.15218 1.13246 0.85930 0.94195 0.96845 1.18498 1.04607 1.16339 0.44792 0.31140 0.43370 1.13249 0.85927 0.94464 0.96678 0.95843 1.18253 1.24511 0.27080 0.44794 0.48190 1.13247 0.85930 0.94176 0.96751 1.07524 1.08050 1.23446 0.34944 0.38381 0.48125 1.13271 0.85906 0.96197 1.01897 1.18974 1.18999 0.93361 0.49480 0.49836 0.33314 1.17452 0.81405 0.75156 0.51504 0.91526 0.74574 0.86413 0.12636 -0.02019 0.05196 1.17455 0.81400 0.75382 0.52981 0.73371 0.90082 0.88353 0.01229 0.14816 -0.02599 1.17454 0.81399 0.75430 0.53172 0.73489 0.89231 0.89086 0.07285 0.08564 -0.02818 1.17442 0.81413 0.72533 0.83526 0.82240 0.90271 0.87502 0.14683 0.21178 0.17528 1.17444 0.81413 0.72673 0.82350 0.76938 0.93187 0.89650 0.12507 0.27980 0.15726 1.17446 0.81411 0.73041 0.82124 0.82452 0.87318 0.89275 0.21072 0.20139 0.16466 1.17441 0.81413 0.72416 0.83498 0.92031 0.91802 0.76661 0.18063 0.24767 0.09867 1.17446 0.81412 0.73003 0.81898 0.74651 0.93206 0.91304 0.14377 0.26024 0.17033 1.17441 0.81413 0.72404 0.83386 0.98491 0.86955 0.75011 0.28455 0.15383 0.08956 0.50797 0.21965 0.50935 0.20293 0.50686 0.19380 0.50291 0.17528 0.50753 0.20925 0.50217 0.15840 0.50753 0.20202 0.50782 0.20206 0.50347 0.15953 0.50480 0.19722 0.50447 0.20469 0.50791 0.20212 0.50449 0.16491 0.50532 0.20101 0.50440 0.20323 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 Br Br Br Br Br Br P O O O O C C C C C C C C C H H H H H H H H H H H H H H H 0.022930 0.010157 0.013118 0.030243 0.019039 0.027087 1.395528 -0.489606 -0.489903 -0.505742 -0.612335 0.061578 0.075308 0.077064 -0.683173 -0.698689 -0.707437 -0.679599 -0.703533 -0.678950 0.272384 0.287724 0.299336 0.321817 0.283215 0.339435 0.290449 0.290125 0.336992 0.297988 0.290841 0.289977 0.330603 0.293667 0.292362 0.00000 1.29966234e-01 -6.23730036e-01 1.12386752e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3303 -1.5854 2.8566 3.2837 -187.4490 -173.7891 -200.3226 1.9315 0.1409 -8.6538 -0.2621 13.3979 -13.1357 1.9315 0.1409 -8.6538 43.0447 -14.2356 53.5469 -6.6808 -50.1001 -4.0610 -10.1960 -30.7719 42.7923 14.6489 -8628.2426 -5369.7211 -3409.0294 -125.5348 39.4632 42.2075 -208.6031 16.0556 -55.0195 -2254.5720 -2124.8637 -1471.0311 -7.6282 -3.9061 12.3576 0 -1073.45809 5.033E-9 1.358E-5 -0.1948811,9.9609746,-9.7660935,1.4359893,0.1047657,-6.4339065 C01 [X(C9H15Br6O4P1)] 0.1299662 -0.62373 1.1238675 @ -0.000005788 -0.000002298 -0.000011232 -0.000000557 0.000008917 -0.000009670 -0.000004483 -0.000010776 -0.000004486 -0.000005402 0.000002429 0.000002358 0.000017079 -0.000003407 0.000007250 -0.000010259 -0.000003917 0.000017553 0.000006016 -0.000003589 0.000034864 0.000023681 0.000023450 0.000001276 -0.000014634 -0.000001142 -0.000000620 0.000002981 -0.000008076 -0.000066612 -0.000006790 -0.000023579 -0.000025548 -0.000006768 -0.000018590 0.000010865 0.000003043 -0.000003352 0.000000565 -0.000020829 0.000028872 0.000049786 -0.000013538 0.000011528 0.000005981 -0.000007230 -0.000005711 -0.000005830 0.000003336 0.000009369 -0.000007323 0.000014292 -0.000007981 0.000016313 0.000005425 0.000017644 0.000014802 0.000016663 0.000005306 0.000003866 0.000001013 0.000007961 -0.000011632 0.000001585 -0.000003889 0.000001712 0.000008872 -0.000000786 0.000036671 0.000007399 -0.000010316 0.000000136 -0.000005783 0.000001031 -0.000009789 -0.000004422 -0.000001338 -0.000002470 -0.000000561 -0.000001797 -0.000004764 0.000001290 -0.000005711 -0.000002332 0.000000570 -0.000008235 -0.000001762 -0.000006178 0.000002420 -0.000003891 0.000003248 -0.000004362 -0.000003899 0.000002281 -0.000013371 -0.000019098 -0.000009077 0.000019205 -0.000002149 -0.000002808 -0.000002233 -0.000005170 0.000006333 0.000006325 -0.000005720 682.4916610000005 AuxInfo=1/0/N:15,16,17,18,19,20,12,13,14,1,2,3,4,5,6,11,8,9,10,7/E:(1,2,3,4,5,6)(7,8,9)(10,11,12,13,14,15)(17,18,19)/CRV:16.1,20.4/rA:35BrBrBrBrBrBrP4OOOO1CCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s7;s8;s9;s10;s1s12;s2s12;s3s13;s4s13;s5s14;s6s14;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000029229 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C9H15Br6O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 682.4916610000005 0 1 AuxInfo=1/0/N:15,16,17,18,19,20,12,13,14,1,2,3,4,5,6,11,8,9,10,7/E:(1,2,3,4,5,6)(7,8,9)(10,11,12,13,14,15)(17,18,19)/CRV:16.1,20.4/rA:35BrBrBrBrBrBrP4OOOO1CCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s7;s8;s9;s10;s1s12;s2s12;s3s13;s4s13;s5s14;s6s14;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32151.inp" -scrdir="/scratch/" chk=000029229-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000029229 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 79 79 79 79 79 79 31 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000311 0.000087 0.120007 0.029297 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.068265e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1683.7695643721 244 522 244 79 79 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 35 35 35 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 0 682.4916610000005 AuxInfo=1/0/N:15,16,17,18,19,20,12,13,14,1,2,3,4,5,6,11,8,9,10,7/E:(1,2,3,4,5,6)(7,8,9)(10,11,12,13,14,15)(17,18,19)/CRV:16.1,20.4/rA:35BrBrBrBrBrBrP4OOOO1CCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s7;s8;s9;s10;s1s12;s2s12;s3s13;s4s13;s5s14;s6s14;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.350077 0.000000 8.408366 9.313966 0.000000 6.537823 8.447758 5.097799 0.000000 8.774094 4.689945 8.837327 8.223103 0.000000 6.460296 5.686535 8.605320 5.092822 5.122404 0.000000 4.699444 4.357700 5.163635 4.593736 5.167485 4.644280 0.000000 3.356092 3.340573 6.683725 5.334967 5.561133 4.401297 1.715669 0.000000 4.517833 5.854415 4.274975 3.362873 6.703660 5.185810 1.715731 2.672655 0.000000 5.746774 4.812826 5.678881 4.161214 4.278878 3.336235 1.715752 2.681880 2.641728 0.000000 5.644678 4.440272 4.956706 5.841010 5.078736 5.963669 1.596130 2.800886 2.812140 2.825744 0.000000 2.941256 2.980263 7.347455 6.597069 6.311761 5.732740 2.780060 1.490599 3.638368 4.059557 3.215985 0.000000 5.911791 7.126562 2.940710 2.943243 7.223959 5.936094 2.779905 4.104329 1.504120 3.261067 3.430972 5.058860 0.000000 6.446670 4.233101 6.978281 5.434426 2.942803 2.946489 2.798455 3.258895 4.075372 1.503434 3.532540 4.487225 4.743842 0.000000 2.015724 3.372807 8.563431 7.123131 7.235511 5.899866 4.015593 2.394035 4.593917 5.039905 4.709177 1.527247 6.087524 5.361824 0.000000 4.340530 2.021340 7.929214 7.733325 5.659945 6.312807 3.389225 2.508683 4.672249 4.525869 3.218890 1.536824 5.943094 4.570386 2.568260 0.000000 6.422882 7.554850 2.024174 4.359234 7.846088 7.306891 3.419500 4.782251 2.442599 4.324921 3.400123 5.374475 1.541840 5.707995 6.552429 6.085061 0.000000 6.116058 8.217341 3.462382 2.012933 8.424963 6.270220 3.992725 4.984706 2.406353 4.264398 4.883338 5.966731 1.524864 5.750662 6.725648 7.071200 2.560635 0.000000 7.557459 4.605973 6.888166 6.385577 2.022888 4.362535 3.397470 4.216448 4.808508 2.447241 3.436835 5.198838 5.214248 1.542216 6.307659 4.903251 5.874545 6.437244 0.000000 7.232531 5.377737 7.701045 5.318623 3.457356 2.012792 4.015915 4.370721 4.920839 2.401930 4.950765 5.711885 5.423471 1.524831 6.350961 5.944940 6.613383 6.140288 2.556293 0.000000 2.955536 3.942077 6.768635 6.563504 7.042133 6.520492 2.915294 2.131702 3.407849 4.474709 3.116655 1.110136 4.725191 5.159361 2.178013 2.135806 4.780810 5.619729 5.752021 6.423136 0.000000 6.644542 7.148693 3.049877 2.988066 6.546435 5.556350 2.860520 4.378247 2.147265 2.814277 3.441364 5.489706 1.105544 4.202979 6.588048 6.196460 2.189574 2.183415 4.527477 4.768146 5.320874 0.000000 5.864709 3.228761 7.657165 6.024573 3.062527 3.009908 2.909557 2.782143 4.334758 2.142127 3.649437 3.840365 5.283382 1.105639 4.568042 3.830802 6.182615 6.278361 2.193155 2.187437 4.679816 4.932361 0.000000 2.550169 3.120551 9.057725 7.099883 6.835465 5.154640 4.221605 2.506706 4.917263 4.884728 5.100717 2.178945 6.414413 4.988843 1.098683 3.000772 7.085016 7.006915 6.073361 5.800612 3.077892 6.785938 4.103595 0.000000 2.545378 3.518772 9.332672 8.188036 7.828348 6.880900 4.910799 3.367262 5.542696 6.016497 5.360437 2.180315 7.010862 6.243449 1.100789 2.727265 7.320917 7.686787 7.064980 7.290220 2.633920 7.540647 5.383235 1.813003 0.000000 5.106819 2.550179 7.245661 7.596192 5.180214 6.460637 3.037149 2.762583 4.450294 4.199427 2.410886 2.184805 5.530397 4.278136 3.515676 1.100564 5.531812 6.812161 4.309487 5.760650 2.483126 5.683181 3.741574 3.942761 3.773363 0.000000 4.557732 2.549625 8.604977 8.656143 6.549605 7.333909 4.376603 3.461172 5.515333 5.610185 4.054037 2.183089 6.776577 5.662394 2.834154 1.101490 6.758566 7.874992 5.926592 7.031118 2.485768 7.118780 4.895134 3.433656 2.552829 1.812753 0.000000 6.093221 7.903735 2.559255 4.721465 8.717203 7.908617 3.965485 5.042903 2.783599 5.083833 3.998209 5.428167 2.208904 6.491924 6.477803 6.269270 1.100305 2.758811 6.773154 7.420268 4.670272 3.115925 6.842488 7.125565 7.175828 5.835060 6.815774 0.000000 6.467895 6.910113 2.548050 5.132377 7.205263 7.334473 3.063286 4.495569 2.665876 4.129746 2.577750 4.951345 2.191113 5.355545 6.282501 5.415851 1.100539 3.508048 5.315416 6.445713 4.372817 2.556978 5.774182 6.844035 6.974076 4.732080 6.063242 1.816239 0.000000 5.421045 8.221868 4.100252 2.545407 9.007349 6.602669 4.226244 4.903924 2.514162 4.772231 5.172222 5.713529 2.174923 6.253135 6.305070 6.960670 2.930271 1.100748 7.057232 6.713559 5.275360 3.082286 6.616019 6.667418 7.219980 6.836048 7.669297 2.722642 3.864350 0.000000 7.130974 9.197321 2.966211 2.544176 9.124443 7.166036 4.893860 6.017344 3.378157 5.111087 5.585159 6.959995 2.174254 6.576627 7.774147 8.002764 2.757937 1.100086 7.115176 6.916162 6.541494 2.626370 7.196005 8.090228 8.709251 7.659825 8.785376 2.937137 3.806338 1.817761 0.000000 8.316459 5.701455 6.541735 6.223929 2.557169 4.713858 3.917132 5.002842 5.071186 2.785237 3.931527 6.076626 5.164765 2.209419 7.222733 5.878958 5.832202 6.337473 1.100664 2.754271 6.525932 4.301708 3.119286 7.013447 8.028401 5.214092 6.901924 6.825966 5.349245 7.097501 6.878724 0.000000 7.283450 4.260433 6.488629 6.653979 2.548289 5.140299 3.031785 3.945214 4.559800 2.676602 2.617857 4.698307 5.002588 2.194613 5.966543 4.244231 5.401483 6.370746 1.100745 3.506988 5.132450 4.445248 2.563293 5.907159 6.636524 3.484239 5.205825 6.255888 4.684598 6.925151 7.037779 1.812220 0.000000 7.737089 6.317989 7.160881 4.750257 4.069545 2.544334 4.241468 4.913830 4.865843 2.525731 5.165300 6.327989 5.069007 2.176684 7.052461 6.661092 6.309191 5.683851 2.910606 1.100762 6.905355 4.278506 3.089393 6.589771 8.040445 6.376534 7.761426 7.178767 6.252837 6.389947 6.337327 2.694789 3.851351 0.000000 8.050197 5.559078 8.614983 6.372497 2.963153 2.543170 4.914055 5.172550 5.961987 3.376382 5.673707 6.402843 6.463150 2.172082 7.000189 6.434048 7.589096 7.223080 2.763091 1.100003 7.193552 5.761055 2.618015 6.368918 7.863775 6.247635 7.486103 8.425569 7.341041 7.810979 7.972395 2.954667 3.810519 1.817080 0.000000 C9H15Br6O4P 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 0 682.4916610000005 AuxInfo=1/0/N:15,16,17,18,19,20,12,13,14,1,2,3,4,5,6,11,8,9,10,7/E:(1,2,3,4,5,6)(7,8,9)(10,11,12,13,14,15)(17,18,19)/CRV:16.1,20.4/rA:35BrBrBrBrBrBrP4OOOO1CCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s7;s8;s9;s10;s1s12;s2s12;s3s13;s4s13;s5s14;s6s14;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0859123 0.0603793 0.0523903 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= 11026 NPrTT= 50460 LenC2= 10427 LenP2D= 31394. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 244 RedAO= T EigKep= 4.91D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 238 238 238 238 238 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1072.97361834187 -1072.73000565852 0.243612683358 -1073.05541573177 -0.325410073257 -1072.16710034209 0.888315389683 -1073.42058783592 -1.253487493826 -1073.45550751967 -0.034919683750 -1073.45755238094 -0.002044861270 -1073.45790901666 -0.000356635728 -1073.45797565616 -0.000066639491 -1073.45798120752 -0.000005551366 -1073.45798162874 -0.000000421223 -1073.45798172946 -0.000000100717 -1073.45798175477 -0.000000025304 -1073.45798175899 -0.000000004228 -1073.45798175953 -0.000000000530 -1073.45798175959 -0.000000000067 -1073.45798175960 -0.000000000006 -1073.45798176 17 1.015850565416e+03 -5.856880665229e+03 2.083802553682e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200548 IEndB= 200548 NGot= 402653184 MDV= 402529057 LenX= 402529057 LenY= 402469080 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652586 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 106 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 3.02D+02 4.37D+00. AX will form 106 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.13D+02 2.40D+00. 105 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 3.88D-01 7.00D-02. 105 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 1.63D-04 9.94D-04. 80 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 2.15D-08 1.62D-05. 7 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 2.44D-12 1.34D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 7.45D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 511 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.959 16.338 204.703 -3.780 14.873 210.093 399.446 32.905 320.352 -14.304 31.178 365.823 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5398.500S Wed May 3 10:13:52 2017 -76.55794 -18.83444 -18.83308 -18.83283 -18.78660 -10.02108 -10.01440 -10.01137 -9.98152 -9.97831 -9.97683 -9.97678 -9.97106 -9.96962 -6.52640 -4.74288 -4.74259 -4.74226 -1.02486 -0.97766 -0.97266 -0.91729 -0.79839 -0.79036 -0.78813 -0.76528 -0.76140 -0.75946 -0.72124 -0.71040 -0.70583 -0.64452 -0.63683 -0.63525 -0.61800 -0.57577 -0.57268 -0.54700 -0.51492 -0.51253 -0.46042 -0.45515 -0.45195 -0.45123 -0.44396 -0.43482 -0.42763 -0.41395 -0.40780 -0.40739 -0.40078 -0.38922 -0.38609 -0.37835 -0.37446 -0.36543 -0.35461 -0.35047 -0.34787 -0.34313 -0.33737 -0.32893 -0.30595 -0.30155 -0.30056 -0.28087 -0.27881 -0.26731 -0.26539 -0.26483 -0.26304 -0.26091 -0.25854 -0.25425 -0.25153 -0.24979 -0.24823 -0.24591 -0.24278 -0.10464 -0.07772 -0.07686 -0.07067 -0.06705 -0.06488 -0.06328 -0.02295 -0.01749 0.00434 0.00953 0.01593 0.01810 0.02204 0.02891 0.03235 0.03538 0.04160 0.04538 0.04974 0.05047 0.05244 0.05474 0.05729 0.06209 0.06421 0.06615 0.07066 0.07536 0.07953 0.08299 0.10607 0.10779 0.11016 0.11284 0.12426 0.12626 0.12983 0.14444 0.14638 0.15037 0.15239 0.15775 0.16352 0.16848 0.16936 0.17494 0.18863 0.19137 0.19676 0.19748 0.20734 0.24582 0.25422 0.26447 0.26839 0.27110 0.27876 0.28447 0.29315 0.30265 0.30538 0.31882 0.31972 0.32697 0.32972 0.33565 0.34038 0.34158 0.34202 0.35081 0.35830 0.36606 0.37983 0.38500 0.38770 0.39221 0.40293 0.41187 0.41535 0.42256 0.42679 0.44173 0.44756 0.44908 0.45384 0.46043 0.46513 0.47120 0.47542 0.47858 0.48107 0.49106 0.49760 0.50113 0.50628 0.51451 0.52960 0.55608 0.57817 0.60553 0.63787 0.66172 0.69365 0.73342 0.74399 0.77126 0.77997 0.79944 0.83249 0.84603 0.85661 0.86884 0.89793 0.91459 0.92906 0.96052 0.96435 0.97990 0.99882 1.02332 1.03254 1.05681 1.07503 1.08842 1.09975 1.10559 1.11174 1.11769 1.12183 1.14244 1.17959 1.18166 1.20320 1.24621 1.24872 1.29060 1.50526 1.54402 1.55617 1.73460 4.65049 4.67294 4.74556 5.92533 6.07493 6.18878 6.32172 6.56903 6.61638 6.92839 22.40400 22.41506 22.42030 22.55006 22.55542 22.55727 22.56992 22.57826 22.58453 41.42578 41.42774 41.44586 41.52937 166.59396 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 Br Br Br Br Br Br P O O O O C C C C C C C C C H H H H H H H H H H H H H H H 0.022864 0.010086 0.013131 0.030215 0.019015 0.027091 1.395472 -0.489593 -0.489920 -0.505753 -0.612325 0.061355 0.075441 0.077191 -0.682990 -0.698402 -0.707415 -0.679682 -0.703516 -0.678916 0.272361 0.287684 0.299323 0.321821 0.283192 0.339420 0.290401 0.290130 0.336979 0.298006 0.290847 0.289943 0.330571 0.293631 0.292339 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 Br Br Br Br Br Br P O O O O C C C C C C C C C 0.022864 0.010086 0.013131 0.030215 0.019015 0.027091 1.395472 -0.489593 -0.489920 -0.505753 -0.612325 0.333716 0.363125 0.376514 -0.077977 -0.068582 -0.080305 -0.090829 -0.083002 -0.092947 0.00000 9.98970275e-02 4.44776493e-01 -1.20893828e+00 2.56958851e+02 1.63381496e+01 2.04702513e+02 -3.78040721e+00 1.48734255e+01 2.10092562e+02 -7.5352 -3.8277 -0.0002 0.0007 0.0008 3.0111 5.5548 6.6711 9.7600 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.4281 6.1494 9.6282 16.3697 18.4764 21.2579 31.9915 39.9211 41.9669 47.2484 57.8782 70.3318 86.6771 99.8020 113.1028 128.4244 137.3506 152.8426 177.7405 179.9605 184.1015 195.2320 220.7076 258.1005 295.4175 301.6578 320.2609 346.7951 352.8213 360.9385 364.1167 396.7869 459.7298 479.3439 488.5937 563.6857 606.9189 628.9747 638.7311 646.3426 648.9804 681.1449 697.4834 714.6320 840.2678 841.0549 848.8117 857.8675 861.1037 868.7551 906.9504 918.7865 933.4682 994.1653 1000.1981 1003.9672 1022.2359 1058.8039 1081.8329 1083.1705 1117.6048 1119.9254 1158.3485 1190.9935 1192.8980 1195.0843 1213.8662 1240.0768 1240.5308 1250.5281 1252.0003 1256.8181 1302.8579 1308.8217 1311.4341 1330.3043 1346.4893 1348.5196 1422.1946 1422.4957 1422.8957 1439.7170 1452.0008 1454.1651 2987.3191 3038.3781 3041.0039 3051.6632 3054.8278 3057.5270 3060.1366 3060.5477 3065.5465 3136.8216 3143.0133 3147.0816 3147.2374 3148.8898 3157.4560 33.1372 31.4307 33.7959 26.8232 41.2678 29.9287 28.2004 20.8414 15.8122 10.2055 11.0821 6.3273 8.6780 5.1176 9.1326 8.1890 4.7070 11.8732 3.8990 2.8143 4.6653 4.9733 6.6110 4.4771 6.0545 5.0709 3.6436 4.2748 4.4882 3.7019 5.0602 7.7536 5.2762 5.6267 5.3700 5.4436 5.5068 5.2492 4.4103 4.0559 4.1023 4.7434 3.9364 3.7071 2.6759 3.0723 2.0412 1.9046 1.9061 2.9068 1.9780 2.2110 2.5134 2.8061 2.2785 2.1443 11.9049 1.4931 2.5485 2.5370 1.1200 1.1324 1.1633 1.3344 1.3553 1.4722 1.2073 1.1452 1.1443 1.2048 1.2017 1.2340 1.2203 1.2042 1.2321 1.3814 1.3791 1.3811 1.1044 1.1047 1.0982 1.0932 1.0951 1.0962 1.0836 1.0867 1.0859 1.0576 1.0569 1.0566 1.0571 1.0573 1.0577 1.1100 1.1114 1.1096 1.1104 1.1112 1.1091 0.0002 0.0007 0.0018 0.0042 0.0083 0.0080 0.0170 0.0196 0.0164 0.0134 0.0219 0.0184 0.0384 0.0300 0.0688 0.0796 0.0523 0.1634 0.0726 0.0537 0.0932 0.1117 0.1897 0.1757 0.3113 0.2719 0.2202 0.3029 0.3292 0.2841 0.3953 0.7192 0.6570 0.7617 0.7553 1.0191 1.1951 1.2235 1.0601 0.9983 1.0180 1.2967 1.1283 1.1154 1.1132 1.2805 0.8665 0.8258 0.8328 1.2926 0.9586 1.0997 1.2904 1.6340 1.3430 1.2734 7.3296 0.9862 1.7573 1.7537 0.8242 0.8368 0.9197 1.1152 1.1363 1.2388 1.0481 1.0376 1.0376 1.1101 1.1099 1.1484 1.2205 1.2153 1.2485 1.4404 1.4732 1.4797 1.3161 1.3170 1.3100 1.3351 1.3603 1.3658 5.6975 5.9106 5.9167 5.8031 5.8113 5.8199 5.8327 5.8352 5.8563 6.4349 6.4689 6.4751 6.4804 6.4918 6.5144 0.0506 0.0355 0.1202 0.0333 0.0996 0.1433 0.3407 0.3369 0.4999 2.2895 0.6253 2.4988 0.6134 3.9089 1.8140 2.7328 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