Gaussian 09 GINC-KIMIK2069 CBGUSER 000211416 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 558.7157609999999 0 1 AuxInfo=1/0/N:14,15,20,21,18,19,10,11,16,17,12,13,3,4,1,2,8,9,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,21.4/rA:26BrBrBrBrP4OOOO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s5;s5;s5;;s10;s6s10;s7s11;s10;s11;s1s12;s2s13;s3s14;s4s15;s16s18;s17s19;s14;s15;s20;s21;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18555.inp" -scrdir="/scratch/" chk=000211416.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211416 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 79 79 79 79 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 0 0 0 0 0 0 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 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 1 2 3 4 5 5 5 5 6 7 8 10 10 10 11 11 12 13 14 14 15 15 16 17 18 19 20 21 16 17 18 19 6 7 8 9 12 13 26 11 12 14 13 15 16 17 18 22 19 23 20 21 20 21 24 25 1.8939 1.8923 1.9038 1.9036 1.6561 1.6666 1.6346 1.4551 1.3838 1.3795 0.9956 1.472 1.413 1.4039 1.4137 1.4038 1.4055 1.4063 1.3962 1.0945 1.3962 1.0945 1.397 1.397 1.3986 1.3986 1.0956 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 8 5 5 5 11 11 12 10 10 13 6 6 10 7 7 11 10 10 18 11 11 19 1 1 12 2 2 13 3 3 14 4 4 15 16 16 18 17 17 19 5 5 5 5 5 5 6 7 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 8 9 8 9 9 12 13 26 12 14 14 13 15 15 10 16 16 11 17 17 18 22 22 19 23 23 12 20 20 13 21 21 14 20 20 15 21 21 18 24 24 19 25 25 104.7879 102.6969 113.3831 95.7517 118.6804 118.8747 117.5897 117.4193 117.879 121.3765 120.3842 118.2389 121.3814 120.2993 118.3183 120.1418 118.1243 121.446 120.3096 118.0836 121.3132 119.9084 119.5889 120.5011 119.9202 119.5908 120.4878 120.7918 119.5863 119.6184 120.7508 119.5917 119.6548 119.154 119.0512 121.7946 119.1696 119.0793 121.7508 118.9662 120.3279 120.7058 119.0113 120.2919 120.6967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 6 8 9 6 7 9 5 5 5 5 12 12 14 14 11 11 14 14 11 11 12 12 10 10 15 15 10 10 13 13 6 6 10 10 7 7 11 11 10 10 22 22 11 11 23 23 1 1 12 12 2 2 13 13 3 3 14 14 4 4 15 15 5 5 5 5 5 5 5 5 5 6 6 7 7 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 7 7 7 8 8 8 12 12 13 13 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 12 12 12 13 13 13 26 26 26 10 16 11 17 13 15 13 15 6 16 6 16 18 22 18 22 7 17 7 17 19 23 19 23 1 20 1 20 2 21 2 21 3 20 3 20 4 21 4 21 18 24 18 24 19 25 19 25 16 24 16 24 17 25 17 25 -44.5199 55.0196 -175.4336 -44.3286 -149.106 83.4264 138.1643 -115.2375 12.0905 73.556 -112.5174 73.1708 -112.97 -46.529 133.8288 133.6929 -45.9493 -4.0568 -177.7776 175.726 2.0052 178.5605 -1.8993 -1.2245 178.3156 -3.8474 -177.5051 175.8017 2.144 178.3625 -2.029 -1.2905 178.318 4.0568 -175.2591 177.9002 -1.4157 4.0755 -175.3318 177.87 -1.5373 -179.9595 -0.1234 0.5046 -179.6593 -179.9554 -0.1498 0.4397 -179.7548 -179.2973 0.8459 0.0269 -179.8298 -179.3572 0.7918 0.057 -179.794 -179.4247 0.4315 0.7391 -179.4048 -179.4107 0.4397 0.7836 -179.366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 156 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 26 26 26 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= 9316 NPrTT= 45545 LenC2= 8666 LenP2D= 28089. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 232 RedAO= T EigKep= 4.38D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00492 0.01663 0.01774 0.01787 0.01995 0.02002 0.02061 0.02072 0.02077 0.02088 0.02100 0.02116 0.02117 0.02117 0.02125 0.02134 0.02230 0.02273 0.02335 0.03398 0.11475 0.12275 0.14162 0.15206 0.15736 0.15990 0.16000 0.16031 0.16202 0.18072 0.18300 0.18572 0.18825 0.20045 0.22159 0.23292 0.23484 0.23506 0.23867 0.24102 0.24875 0.24949 0.24999 0.25006 0.25022 0.25054 0.25664 0.29554 0.34142 0.34166 0.34298 0.34332 0.35978 0.36130 0.40127 0.40513 0.41625 0.42017 0.43761 0.43947 0.44334 0.45178 0.45233 0.45614 0.45816 0.46101 0.46446 0.47228 0.48433 0.52495 0.61734 RFO step: Lambda=-1.10543982D-07. 1 2 0.00104580 0.00000070 0.00000083 0.00000069 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 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 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 3.67347 3.66754 3.69431 3.69437 3.32565 3.30939 3.23333 2.97926 2.66385 2.66575 1.87502 2.81410 2.69313 2.68337 2.69253 2.68338 2.67614 2.67653 2.65553 2.06567 2.65579 2.06566 2.66119 2.66235 2.66643 2.66610 2.06393 2.06396 1.71868 1.87737 1.96251 1.66774 2.14064 2.04830 2.10438 2.09748 1.98368 2.13194 2.08555 2.06540 2.13260 2.08571 2.06467 2.10406 2.07150 2.10219 2.09790 2.07299 2.10533 2.09844 2.08620 2.09800 2.09767 2.08675 2.09823 2.09161 2.07959 2.11188 2.09170 2.08329 2.10817 2.08183 2.07563 2.12570 2.08137 2.07560 2.12618 2.06274 2.10408 2.11636 2.06433 2.10263 2.11622 -0.77510 0.94607 -3.05571 -0.79929 -2.69692 1.35852 1.92737 -2.59786 -0.30540 1.30946 -1.94349 1.33770 -1.92963 -0.75294 2.41102 2.41505 -0.70418 -0.09221 -3.12048 3.02329 -0.00498 3.11715 -0.05960 0.00094 3.10738 -0.10818 -3.12167 3.01131 -0.00218 3.11892 -0.05767 -0.00118 3.10542 0.10249 -3.02314 3.13284 0.00722 0.12336 -3.01124 3.13866 0.00405 3.13427 0.00101 0.02807 -3.10519 3.13492 0.00281 0.02855 -3.10356 -3.13088 0.01122 -0.00515 3.13695 -3.13708 0.00508 -0.00244 3.13972 -3.13223 0.00885 0.00106 -3.14105 -3.13313 0.00790 -0.00098 3.14004 0.00002 0.00002 0.00002 0.00002 0.00009 0.00006 -0.00002 -0.00011 0.00001 0.00003 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00005 -0.00004 -0.00004 0.00006 0.00000 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00005 -0.00004 0.00002 -0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00008 0.00006 0.00005 0.00046 0.00026 0.00024 -0.00032 0.00012 0.00008 0.00001 0.00004 0.00001 -0.00002 0.00003 -0.00003 -0.00006 -0.00004 0.00006 0.00000 0.00006 0.00000 0.00005 0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00031 0.00036 -0.00001 -0.00027 0.00042 -0.00019 -0.00034 0.00019 -0.00020 -0.00011 0.00007 0.00004 -0.00001 -0.00002 0.00003 -0.00020 0.00017 0.00003 0.00001 -0.00001 -0.00002 -0.00006 0.00005 0.00000 -0.00002 0.00002 -0.00001 0.00003 0.00002 -0.00004 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00003 0.00000 0.00001 -0.00003 0.00002 -0.00133 -0.00165 -0.00162 0.00096 0.00068 0.00092 0.00013 -0.00024 -0.00003 0.00081 0.00086 0.00001 -0.00012 -0.00005 -0.00013 0.00006 -0.00002 0.00018 0.00012 0.00007 0.00001 -0.00009 -0.00007 0.00002 0.00004 -0.00037 -0.00023 -0.00029 -0.00016 0.00012 0.00013 0.00004 0.00006 -0.00015 -0.00005 -0.00011 -0.00002 0.00023 0.00030 0.00010 0.00017 -0.00005 -0.00003 -0.00007 -0.00005 0.00000 0.00007 -0.00002 0.00005 0.00010 0.00010 0.00001 0.00001 0.00001 0.00003 -0.00005 -0.00003 0.00003 0.00003 0.00002 0.00002 0.00001 -0.00001 -0.00006 -0.00009 0.00004 0.00003 0.00006 0.00006 0.00005 -0.00001 -0.00011 0.00009 -0.00005 -0.00006 -0.00005 -0.00002 0.00001 0.00003 0.00000 0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 -0.00011 -0.00004 0.00008 0.00011 0.00003 0.00033 0.00022 0.00002 0.00002 -0.00004 0.00013 -0.00007 -0.00006 -0.00003 0.00002 0.00002 0.00012 -0.00013 0.00001 0.00000 0.00004 -0.00005 0.00003 0.00002 -0.00006 -0.00004 0.00000 0.00004 -0.00001 -0.00005 0.00006 -0.00005 -0.00002 0.00006 -0.00004 -0.00001 0.00005 -0.00008 0.00001 0.00007 -0.00008 0.00001 0.00007 -0.00058 -0.00064 -0.00061 0.00073 0.00078 0.00062 0.00016 0.00012 0.00026 0.00014 0.00029 -0.00045 -0.00043 0.00025 0.00024 0.00022 0.00021 0.00002 -0.00012 0.00006 -0.00009 0.00014 -0.00014 0.00011 -0.00017 -0.00013 -0.00015 -0.00012 -0.00014 0.00020 -0.00012 0.00018 -0.00013 0.00030 -0.00018 0.00044 -0.00003 0.00033 -0.00006 0.00036 -0.00003 -0.00016 0.00000 0.00011 0.00028 -0.00012 -0.00007 0.00020 0.00025 -0.00033 -0.00034 0.00014 0.00013 -0.00024 -0.00029 0.00015 0.00010 0.00004 0.00005 -0.00013 -0.00011 -0.00005 0.00000 -0.00010 -0.00005 0.00008 0.00011 0.00012 0.00011 0.00051 0.00025 0.00013 -0.00023 0.00007 0.00002 -0.00004 0.00002 0.00001 0.00001 0.00003 0.00002 -0.00007 -0.00002 0.00005 -0.00001 0.00004 -0.00001 0.00006 0.00005 -0.00002 -0.00003 -0.00001 -0.00001 -0.00033 0.00033 -0.00012 -0.00031 0.00050 -0.00009 -0.00031 0.00052 0.00002 -0.00009 0.00009 0.00000 0.00012 -0.00009 -0.00003 -0.00022 0.00020 0.00004 0.00014 -0.00014 -0.00001 -0.00006 0.00010 -0.00004 0.00001 0.00004 -0.00007 -0.00001 0.00002 0.00000 -0.00001 -0.00006 0.00006 -0.00006 -0.00001 0.00007 -0.00005 0.00002 0.00003 -0.00005 -0.00002 0.00007 -0.00007 -0.00002 0.00009 -0.00191 -0.00229 -0.00224 0.00168 0.00146 0.00154 0.00029 -0.00011 0.00023 0.00096 0.00116 -0.00044 -0.00056 0.00020 0.00011 0.00028 0.00019 0.00020 0.00000 0.00012 -0.00008 0.00004 -0.00021 0.00012 -0.00013 -0.00051 -0.00038 -0.00042 -0.00029 0.00031 0.00001 0.00022 -0.00007 0.00015 -0.00023 0.00033 -0.00005 0.00056 0.00024 0.00046 0.00013 -0.00021 -0.00003 0.00004 0.00023 -0.00012 0.00001 0.00018 0.00030 -0.00023 -0.00024 0.00015 0.00014 -0.00022 -0.00026 0.00010 0.00007 0.00007 0.00009 -0.00011 -0.00009 -0.00004 -0.00001 -0.00017 -0.00014 3.67354 3.66765 3.69443 3.69448 3.32616 3.30964 3.23346 2.97902 2.66391 2.66578 1.87498 2.81413 2.69315 2.68337 2.69256 2.68339 2.67607 2.67650 2.65558 2.06567 2.65582 2.06565 2.66125 2.66240 2.66641 2.66607 2.06393 2.06395 1.71835 1.87769 1.96239 1.66742 2.14115 2.04822 2.10407 2.09800 1.98370 2.13186 2.08564 2.06540 2.13272 2.08562 2.06464 2.10384 2.07170 2.10223 2.09804 2.07285 2.10532 2.09838 2.08630 2.09796 2.09769 2.08679 2.09816 2.09160 2.07961 2.11188 2.09170 2.08323 2.10824 2.08176 2.07562 2.12577 2.08132 2.07561 2.12621 2.06269 2.10406 2.11643 2.06427 2.10260 2.11632 -0.77701 0.94377 -3.05794 -0.79760 -2.69546 1.36007 1.92766 -2.59798 -0.30517 1.31043 -1.94233 1.33726 -1.93019 -0.75274 2.41113 2.41533 -0.70399 -0.09200 -3.12048 3.02341 -0.00507 3.11719 -0.05981 0.00107 3.10725 -0.10868 -3.12205 3.01089 -0.00247 3.11923 -0.05765 -0.00096 3.10534 0.10264 -3.02337 3.13317 0.00717 0.12393 -3.01101 3.13912 0.00418 3.13406 0.00098 0.02811 -3.10496 3.13480 0.00281 0.02873 -3.10326 -3.13111 0.01098 -0.00500 3.13709 -3.13730 0.00482 -0.00234 3.13979 -3.13215 0.00894 0.00095 -3.14114 -3.13317 0.00789 -0.00114 3.13991 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000020 0.004057 0.001046 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.582159e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 5 5 5 6 7 8 10 10 10 11 11 12 13 14 14 15 15 16 17 18 19 20 21 16 17 18 19 6 7 8 9 12 13 26 11 12 14 13 15 16 17 18 22 19 23 20 21 20 21 24 25 1.9439 1.9408 1.9549 1.955 1.7599 1.7513 1.711 1.5766 1.4096 1.4107 0.9922 1.4892 1.4251 1.42 1.4248 1.42 1.4162 1.4164 1.4052 1.0931 1.4054 1.0931 1.4082 1.4089 1.411 1.4108 1.0922 1.0922 -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 = 0.0|-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 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 6 6 6 7 7 8 5 5 5 11 11 12 10 10 13 6 6 10 7 7 11 10 10 18 11 11 19 1 1 12 2 2 13 3 3 14 4 4 15 16 16 18 17 17 19 5 5 5 5 5 5 6 7 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 8 9 8 9 9 12 13 26 12 14 14 13 15 15 10 16 16 11 17 17 18 22 22 19 23 23 12 20 20 13 21 21 14 20 20 15 21 21 18 24 24 19 25 25 98.4732 107.5653 112.4435 95.5543 122.6499 117.3592 120.5721 120.1766 113.6562 122.1514 119.4932 118.3388 122.1892 119.5021 118.2966 120.5536 118.6885 120.4464 120.2007 118.7735 120.6268 120.2317 119.5307 120.2068 120.1879 119.5618 120.2198 119.8404 119.1516 121.0017 119.8457 119.3638 120.7893 119.28 118.9246 121.7937 119.2536 118.9229 121.8213 118.1865 120.5549 121.2586 118.2776 120.4716 121.2507 -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 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 7 8 9 6 8 9 6 7 9 5 5 5 5 12 12 14 14 11 11 14 14 11 11 12 12 10 10 15 15 10 10 13 13 6 6 10 10 7 7 11 11 10 10 22 22 11 11 23 23 1 1 12 12 2 2 13 13 3 3 14 14 4 4 15 5 5 5 5 5 5 5 5 5 6 6 7 7 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 7 7 7 8 8 8 12 12 13 13 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 12 12 12 13 13 13 26 26 26 10 16 11 17 13 15 13 15 6 16 6 16 18 22 18 22 7 17 7 17 19 23 19 23 1 20 1 20 2 21 2 21 3 20 3 20 4 21 4 21 18 24 18 24 19 25 19 25 16 24 16 24 17 25 17 -44.4097 54.2056 -175.0791 -45.7958 -154.5222 77.8377 110.4301 -148.8467 -17.4982 75.0268 -111.3537 76.6447 -110.5599 -43.1401 138.1411 138.372 -40.3468 -5.2831 -178.7901 173.2216 -0.2855 178.5995 -3.4147 0.054 178.0398 -6.1981 -178.8585 172.5355 -0.1249 178.7008 -3.304 -0.0678 177.9274 5.872 -173.213 179.4986 0.4137 7.0683 -172.5315 179.8319 0.2321 179.5803 0.0579 1.6082 -177.9141 179.6179 0.1608 1.636 -177.8211 -179.3864 0.643 -0.2952 179.7341 -179.7414 0.2911 -0.1397 179.8928 -179.4634 0.5071 0.0607 -179.9689 -179.5149 0.4524 -0.056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 558.7157609999999 AuxInfo=1/0/N:14,15,20,21,18,19,10,11,16,17,12,13,3,4,1,2,8,9,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,21.4/rA:26BrBrBrBrP4OOOO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s5;s5;s5;;s10;s6s10;s7s11;s10;s11;s1s12;s2s13;s3s14;s4s15;s16s18;s17s19;s14;s15;s20;s21;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.064210 0.000000 5.691796 9.230241 0.000000 9.233419 5.690602 7.866805 0.000000 4.078012 4.088566 7.047504 7.048259 0.000000 3.056122 5.189114 6.053676 6.671226 1.656149 0.000000 5.188659 3.052490 6.673034 6.051299 1.666592 2.632367 0.000000 3.682477 5.118864 6.802776 8.272452 1.634611 2.569983 2.448575 0.000000 4.912002 4.020989 8.433244 7.544288 1.455066 2.602468 2.687448 2.662005 0.000000 4.207809 5.386221 4.175455 5.343903 3.288466 2.423914 2.878335 3.811789 4.552698 0.000000 5.386686 4.206253 5.345260 4.175293 3.288554 2.876246 2.422810 4.234901 4.305789 1.471977 0.000000 2.878803 5.765809 4.672746 6.483461 2.603953 1.383806 2.948581 2.976681 3.849207 1.413042 2.515813 0.000000 5.764440 2.877499 6.483664 4.674649 2.607283 2.946440 1.379487 3.693506 3.431049 2.516457 1.413716 3.094335 0.000000 4.704823 6.482948 2.857256 5.662473 4.580581 3.687601 4.046595 4.795853 5.910180 1.403870 2.495593 2.417589 3.668606 0.000000 6.484547 4.703267 5.663788 2.857186 4.579979 4.044205 3.685931 5.630987 5.415578 2.494446 1.403766 3.667710 2.419081 3.041083 0.000000 1.893865 7.095909 4.162911 7.654148 3.605500 2.392497 4.156385 3.455234 4.805975 2.458532 3.809528 1.405514 4.461413 2.811107 4.852563 0.000000 7.097003 1.892318 7.652851 4.163273 3.612621 4.156527 2.388993 4.802256 4.005908 3.809742 2.458227 4.462929 1.406324 4.852076 2.811088 5.847973 0.000000 4.158922 7.668595 1.903819 6.963752 5.191192 4.150045 4.969573 5.080323 6.552087 2.423844 3.773790 2.768972 4.854009 1.396234 4.382363 2.408377 6.129579 0.000000 7.671084 4.157815 6.963719 1.903559 5.193212 4.968248 4.147917 6.391998 5.771209 3.773009 2.423840 4.854306 2.771140 4.381618 1.396165 6.130555 2.408936 5.749277 0.000000 2.854964 7.954852 2.857758 7.866449 4.816519 3.670317 5.037413 4.528958 6.107818 2.833279 4.305008 2.422356 5.195126 2.442027 5.145969 1.396981 6.567838 1.398648 6.511903 0.000000 7.956646 2.853685 7.864719 2.857879 4.821170 5.036674 3.666917 6.066888 5.188926 4.304116 2.832464 5.195823 2.423552 5.144463 2.441399 6.568043 1.397036 6.510591 1.398594 7.137062 0.000000 5.799235 6.568753 2.967788 5.113871 5.329863 4.581692 4.508978 5.619201 6.624799 2.164734 2.707802 3.413377 3.909185 1.094470 2.834714 3.905492 4.873633 2.167617 4.052318 3.431228 4.935242 0.000000 6.570720 5.797723 5.115991 2.967684 5.327449 4.506304 4.580445 6.280279 6.228232 2.706046 2.164696 3.907459 3.414699 2.834471 1.094511 4.874364 3.905524 4.053566 2.167447 4.937355 3.430710 2.503082 0.000000 2.969336 8.994851 2.971715 8.887841 5.689710 4.556306 6.029223 5.218182 6.936962 3.928870 5.400509 3.419598 6.269946 3.433342 6.211783 2.167428 7.651062 2.172940 7.587393 1.095649 8.232437 4.333078 5.934575 0.000000 8.997313 2.967855 8.885727 2.972063 5.695277 6.029048 4.552710 6.963679 5.880953 5.399806 3.928267 6.271158 3.420676 6.210165 3.433004 7.651700 2.167271 7.586014 2.172971 8.232618 1.095861 5.932074 4.332873 9.327923 0.000000 4.206595 5.434981 7.682182 9.110375 2.277114 3.402327 3.147820 0.995627 2.839161 4.805317 5.158189 3.940364 4.470383 5.775889 6.544584 4.307491 5.433618 6.007176 7.216391 5.380319 6.762205 6.586864 7.238035 5.970244 7.584857 0.000000 0.1396678 0.0841618 0.0586529 -10.01177 -10.01093 -9.99089 -9.98997 -9.98815 -9.98766 -9.96594 -9.96565 -9.95180 -9.95128 -9.94886 -9.94861 -6.53598 -4.75224 -4.75128 -4.75083 -1.08064 -1.02266 -1.00067 -0.96588 -0.85449 -0.84389 -0.80255 -0.80039 -0.79428 -0.76460 -0.73189 -0.71265 -0.70063 -0.69568 -0.65147 -0.61779 -0.59327 -0.58020 -0.57486 -0.54435 -0.53206 -0.49820 -0.47985 -0.47298 -0.45631 -0.44895 -0.43432 -0.42742 -0.42036 -0.41811 -0.41257 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6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 Br 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1.29590 0.40636 0.30614 0.47026 0.02603 0.01475 0.01702 1.21447 0.79936 1.25392 1.09699 1.31223 0.40478 0.28419 0.48564 0.02587 0.01363 0.01633 1.21391 0.79548 1.27398 1.09382 1.30130 0.43548 0.29429 0.48659 0.02155 0.01343 0.01625 1.21391 0.79562 1.27267 1.07779 1.31867 0.43422 0.27912 0.50258 0.02144 0.01322 0.01645 0.74220 1.22737 0.95314 1.02732 1.03381 0.10256 1.83135 1.83342 1.83064 0.16506 0.16452 0.16539 0.58185 0.59748 0.57283 0.25986 0.27796 0.25768 1.13226 0.85941 0.93148 0.94518 1.21985 1.09876 1.15569 0.41255 0.31065 0.42234 1.13227 0.85939 0.93333 0.94175 1.23002 1.09805 1.14285 0.39841 0.31453 0.43648 1.13222 0.85960 0.92947 0.93564 1.19638 1.08924 1.20478 0.48950 0.34603 0.47551 1.13254 0.85908 0.96400 0.97990 1.15309 1.09858 1.15181 0.41207 0.36218 0.40653 1.17427 0.81378 0.75151 0.43633 0.90789 0.89850 0.83081 -0.10917 -0.14853 0.14376 1.17427 0.81378 0.75132 0.43296 0.90754 0.90400 0.82536 -0.10955 -0.17111 0.16931 1.17431 0.81377 0.76190 0.32147 0.90575 0.81701 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5.0853 -0.4936 9.1773 46.1903 -6.5369 -7534.6243 -4514.0028 -891.5693 -20.3926 -12.5068 142.4746 231.4686 20.4175 62.2603 -2058.5310 -1487.2392 -924.1190 21.8596 15.1290 3.7220 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 0 558.7157609999999 AuxInfo=1/0/N:14,15,20,21,18,19,10,11,16,17,12,13,3,4,1,2,8,9,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,21.4/rA:26BrBrBrBrP4OOOO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s5;s5;s5;;s10;s6s10;s7s11;s10;s11;s1s12;s2s13;s3s14;s4s15;s16s18;s17s19;s14;s15;s20;s21;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.151324 0.000000 5.793570 9.422993 0.000000 9.420394 5.794421 7.831498 0.000000 4.163150 4.133027 7.317961 7.310366 0.000000 3.096496 5.233487 6.163164 6.849656 1.759859 0.000000 5.243863 3.098790 6.841494 6.161080 1.751253 2.659365 0.000000 3.902013 5.168756 7.239577 8.575307 1.711005 2.800377 2.564071 0.000000 5.059712 4.144317 8.778175 7.890509 1.576554 2.775083 2.920872 2.809344 0.000000 4.259174 5.461818 4.249764 5.415411 3.466598 2.461833 2.931082 4.113988 4.806899 0.000000 5.464458 4.257348 5.415434 4.249331 3.463132 2.936788 2.458087 4.484697 4.567226 1.489159 0.000000 2.919567 5.833423 4.759219 6.602188 2.758217 1.409647 2.991548 3.282884 4.074166 1.425145 2.550960 0.000000 5.839144 2.916967 6.603981 4.757314 2.745984 2.992249 1.410655 3.877168 3.678204 2.551148 1.424826 3.134673 0.000000 4.760809 6.599607 2.912680 5.661737 4.788737 3.738621 4.142434 5.150085 6.192548 1.419976 2.513169 2.443068 3.727738 0.000000 6.599173 4.760448 5.661385 2.912439 4.785002 4.150227 3.735621 5.898446 5.707180 2.513288 1.419981 3.726704 2.442261 3.010719 0.000000 1.943915 7.182277 4.224543 7.756934 3.757354 2.430884 4.214800 3.782455 5.031355 2.466155 3.843628 1.416151 4.511889 2.816950 4.900403 0.000000 7.187381 1.940778 7.760536 4.225697 3.740371 4.216518 2.432997 4.956012 4.240216 3.845359 2.468274 4.512170 1.416358 4.903341 2.819680 5.907073 0.000000 4.216846 7.801503 1.954945 6.968956 5.405229 4.208772 5.080049 5.464401 6.837652 2.449579 3.805800 2.804298 4.927192 1.405248 4.372104 2.418933 6.196713 0.000000 7.801068 4.216872 6.969422 1.954978 5.396273 5.086490 4.206784 6.635025 6.065325 3.805682 2.449160 4.925536 2.802362 4.372574 1.405381 6.193658 2.420463 5.754762 0.000000 2.903264 8.080317 2.912226 7.933028 5.007676 3.727303 5.136572 4.896678 6.368877 2.863747 4.352448 2.458249 5.271727 2.460698 5.179736 1.408240 6.645828 1.411013 6.560249 0.000000 8.081505 2.903966 7.934455 2.912092 4.993202 5.139757 3.727491 6.264140 5.453754 4.352199 2.863442 5.269809 2.456381 5.180643 2.460991 6.643177 1.408856 6.560946 1.410839 7.214085 0.000000 5.853520 6.688441 3.009238 5.065296 5.533863 4.631009 4.600177 5.951470 6.909058 2.177460 2.714735 3.436158 3.961711 1.093108 2.767692 3.909611 4.916292 2.171472 4.009930 3.446403 4.952473 0.000000 6.686287 5.853076 5.064422 3.008984 5.534006 4.609809 4.627535 6.567819 6.512618 2.715421 2.177795 3.961119 3.435654 2.767729 1.093101 4.913196 3.912318 4.009102 2.171724 4.951067 3.446637 2.384929 0.000000 3.007303 9.118025 3.024909 8.948067 5.863319 4.604200 6.123178 5.566936 7.179104 3.955933 5.444583 3.448613 6.342680 3.452058 6.242801 2.177108 7.726173 2.187047 7.631928 1.092187 8.305895 4.349876 5.947143 0.000000 9.118786 3.009376 8.950061 3.024579 5.846973 6.125634 4.605363 7.131270 6.119757 5.444358 3.955642 6.340464 3.446910 6.244022 3.452238 7.723343 2.176790 7.632890 2.186819 8.305927 1.092200 5.949128 4.349930 9.397627 0.000000 4.081212 5.734763 8.035920 9.459403 2.296611 3.417081 3.430405 0.992218 2.896352 5.027013 5.411169 4.060982 4.751646 6.063520 6.816321 4.396601 5.742463 6.274919 7.518116 5.557904 7.080978 6.904757 7.487023 6.112035 7.900410 0.000000 0.1316277 0.0834193 0.0559075 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= 227 227 227 227 227 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 9316 NPrTT= 45545 LenC2= 8611 LenP2D= 27748. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 232 RedAO= T EigKep= 4.70D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 226 227 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -1154.35168321639 -1154.21721516746 0.134468048931 -1154.60101660170 -0.383801434240 -1153.54300769836 1.058008903339 -1154.77206634195 -1.229058643587 -1154.84510812836 -0.073041786415 -1154.84851239762 -0.003404269255 -1154.84877776434 -0.000265366721 -1154.84883696069 -0.000059196354 -1154.84883803000 -0.000001069306 -1154.84883827934 -0.000000249341 -1154.84883831256 -0.000000033223 -1154.84883832112 -0.000000008556 -1154.84883832259 -0.000000001471 -1154.84883832275 -0.000000000161 -1154.84883832279 -0.000000000040 -1154.84883832273 0.000000000062 -1154.84883832 17 1.116187809840e+03 -6.088300894522e+03 2.118115556783e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777316. IVT= 182858 IEndB= 182858 NGot= 402653184 MDV= 37200421 LenX= 37200421 LenY= 37146156 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.20282519e-01 -4.24731804e-01 6.24009794e-01 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 35 35 35 35 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.008635451 0.013478199 -0.007003739 -0.008732303 0.014714545 0.005935911 0.009671087 -0.015321620 0.007353007 -0.009761655 -0.015817518 -0.006214996 0.044787229 -0.041969023 0.049380532 0.004514607 -0.012727035 -0.023462880 -0.005028999 -0.010950695 0.020800213 0.029481246 0.026624028 0.027447450 -0.072247270 0.100505300 -0.072402503 0.002788361 0.002999615 0.000691741 -0.002453361 0.002540311 -0.000545623 0.011554053 -0.013671366 -0.001062259 -0.014178915 -0.013510955 -0.000149614 -0.004889031 -0.008925495 0.002032674 0.004845568 -0.009145184 -0.001412078 -0.005507469 -0.007296885 0.003530313 0.005091117 -0.008992224 -0.002795614 -0.003326633 0.002669678 -0.001759748 0.003286691 0.002852439 0.001686348 0.013256561 -0.000659120 0.000543407 -0.013631272 -0.000891885 -0.000585989 0.000470525 0.000758765 0.000176712 -0.000475736 0.000773364 -0.000291492 -0.001935265 0.000164836 -0.000015654 0.002050109 0.000140405 -0.000038428 0.001735304 -0.008342479 -0.001837689 0.100505300 0.020713389 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1154.88419055368 -1154.88421120698 -0.000020653299 -1154.88420947251 0.000001734472 -1154.88421164429 -0.000002171780 -1154.88421170967 -0.000000065385 -1154.88421173995 -0.000000030280 -1154.88421174404 -0.000000004091 -1154.88421174416 -0.000000000116 -1154.88421174422 -0.000000000059 -1154.88421174422 0.000000000005 -1154.88421174 10 1.114701191215e+03 -5.998334239530e+03 2.074173158582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777316. IVT= 182858 IEndB= 182858 NGot= 402653184 MDV= 37200421 LenX= 37200421 LenY= 37146156 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.560917 -18.842993 -18.841653 -18.836298 -18.792839 -10.017071 -10.017006 -9.999090 -9.997839 -9.996553 -9.995999 -9.973764 -9.973525 -9.958871 -9.957838 -9.954892 -9.954414 -6.529194 -4.745877 -4.745304 -4.744993 -1.038278 -0.992759 -0.987818 -0.927187 -0.849051 -0.837921 -0.794363 -0.791405 -0.787342 -0.760270 -0.731770 -0.709192 -0.700881 -0.693479 -0.646794 -0.616760 -0.582343 -0.576666 -0.573183 -0.532874 -0.521322 -0.493724 -0.477923 -0.469649 -0.453723 -0.450122 -0.433503 -0.421766 -0.419183 -0.414705 -0.413210 -0.390006 -0.380766 -0.375833 -0.367876 -0.366538 -0.364969 -0.355612 -0.336593 -0.325296 -0.319126 -0.312818 -0.307608 -0.303993 -0.289648 -0.284379 -0.279030 -0.278152 -0.277152 -0.274165 -0.270591 -0.259941 -0.245765 -0.241917 -0.237414 -0.114032 -0.108370 -0.087789 -0.082383 -0.081031 -0.078029 -0.060734 -0.052590 -0.050693 -0.028149 -0.017527 0.018860 0.022167 0.026810 0.032024 0.034484 0.039723 0.044725 0.045826 0.048516 0.050146 0.053271 0.054487 0.060822 0.065475 0.070226 0.081902 0.100807 0.107037 0.121084 0.136088 0.152846 0.153963 0.171037 0.175670 0.176407 0.185860 0.203130 0.206373 0.228479 0.233066 0.247208 0.253399 0.275337 0.289394 0.296768 0.310757 0.312358 0.317664 0.319334 0.328419 0.328831 0.335182 0.343343 0.346220 0.348410 0.352956 0.355322 0.369005 0.369675 0.373013 0.377470 0.379110 0.391489 0.393437 0.397697 0.401345 0.409444 0.410891 0.419124 0.424749 0.427716 0.437338 0.441164 0.444094 0.455503 0.460034 0.465902 0.467375 0.478942 0.488080 0.501159 0.510782 0.519846 0.525231 0.552918 0.565652 0.567949 0.574007 0.579623 0.591548 0.605544 0.617980 0.643949 0.653294 0.660169 0.684289 0.715569 0.724480 0.759513 0.761442 0.768812 0.791478 0.801340 0.830606 0.839593 0.842338 0.852251 0.872088 0.906001 0.929236 0.948801 0.953095 0.956351 0.987179 0.987867 1.000745 1.028436 1.066645 1.069493 1.096385 1.123707 1.195575 1.221661 1.246556 1.334393 1.383112 1.469739 1.532716 1.634448 1.750025 4.563177 4.606304 4.687450 6.198925 7.017628 7.585628 8.097482 8.162144 22.218097 22.382427 22.479388 22.499281 22.532778 22.588206 22.630477 22.637838 22.647951 22.662592 22.741710 22.754484 41.392877 41.439295 41.492289 41.531748 166.563683 106.133394 29.115974 29.116074 29.117165 29.118103 15.955169 15.955492 15.955846 15.955863 15.956799 15.956809 15.953679 15.952970 15.953884 15.953896 15.953246 15.953268 15.610674 14.678083 14.676352 14.676278 2.463571 2.679613 2.689484 2.858669 1.487970 1.388212 0.915687 0.854527 1.102853 0.853421 1.134436 1.629692 1.590116 1.619096 1.962199 1.680107 1.664897 1.673147 1.566654 1.751111 1.744956 1.339379 1.481820 1.369888 1.358097 1.526047 2.154675 1.238629 1.434522 1.543620 1.477197 1.387468 1.412550 1.585699 1.327976 1.474716 1.475096 1.740642 2.065952 1.529938 0.973064 1.521291 1.740595 1.797607 1.965372 2.214200 1.095316 0.861023 0.845038 0.889823 0.850742 0.907200 1.114819 1.340570 1.300588 3.128200 1.509274 1.496638 1.667776 1.513595 1.639953 1.686807 1.555655 1.531814 2.657961 2.349800 0.378430 1.305007 0.926650 1.063051 0.623330 0.555328 0.552318 0.441512 0.545466 0.656437 0.902840 0.480500 0.393741 0.534911 1.622432 1.420747 1.753186 1.803157 1.754809 1.448510 1.440433 1.397811 1.776029 1.198437 1.555488 1.596704 1.585324 1.825335 1.029137 1.457498 1.278019 1.437051 1.360698 1.409945 1.366873 1.389002 1.450941 1.949983 1.829246 1.604684 1.716889 1.672446 2.015864 1.712830 1.681144 2.001126 1.797466 1.596311 1.483744 2.224311 1.516078 1.756696 1.930448 1.710053 2.028211 1.623399 1.870319 2.078102 2.186184 1.364456 1.479391 1.772420 1.448421 1.817663 1.501685 1.326603 1.385462 1.177680 1.911306 1.893954 1.834091 2.489381 2.001409 2.348765 2.697471 2.277564 2.084904 2.664647 3.524680 2.253252 2.193997 1.992566 2.152594 2.159131 2.111642 2.329580 2.605915 2.608621 2.194393 2.249630 2.245046 2.087266 2.529786 2.553479 2.844147 2.788837 2.618485 2.817000 2.742817 2.917119 2.975830 2.909858 3.009543 3.005790 2.888047 2.973726 3.050261 2.862726 3.008595 3.131625 3.064691 3.168153 2.606969 2.678311 2.859990 2.916078 4.867708 4.915714 5.309435 5.521771 11.438135 11.475718 11.531435 25.195650 3.499579 3.397009 3.541101 3.547899 57.394379 57.400956 57.399686 57.393202 57.402350 57.402511 57.399810 57.394602 57.395732 57.390604 57.387320 57.376615 105.852821 105.849558 105.842618 105.841260 431.462129 1.114701191215D+03 PT4890.300S 2017-11-19T18:23:40.000+01:00 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 23 24 25 26 Br Br Br Br P O O O O C C C C C C C C C C C C H H H H H 0.082719 0.092577 0.053919 0.054311 1.375556 -0.488152 -0.487087 -0.658366 -0.519787 0.300853 0.302106 0.335585 0.307485 -0.305301 -0.306480 -0.412353 -0.421142 -0.267225 -0.265990 -0.154603 -0.147821 0.277791 0.277355 0.275123 0.275595 0.423334 0.00000 -10.01707 -10.01701 -9.99909 -9.99784 -9.99655 -9.99600 -9.97376 -9.97353 -9.95887 -9.95784 -9.95489 -9.95441 -6.52919 -4.74588 -4.74530 -4.74499 -1.03828 -0.99276 -0.98782 -0.92719 -0.84905 -0.83792 -0.79436 -0.79140 -0.78734 -0.76027 -0.73177 -0.70919 -0.70088 -0.69348 -0.64679 -0.61676 -0.58234 -0.57667 -0.57318 -0.53287 -0.52132 -0.49372 -0.47792 -0.46965 -0.45372 -0.45012 -0.43350 -0.42177 -0.41918 -0.41471 -0.41321 -0.39001 -0.38077 -0.37583 -0.36788 -0.36654 -0.36497 -0.35561 -0.33659 -0.32530 -0.31913 -0.31282 -0.30761 -0.30399 -0.28965 -0.28438 -0.27903 -0.27815 -0.27715 -0.27417 -0.27059 -0.25994 -0.24577 -0.24192 -0.23741 -0.11403 -0.10837 -0.08779 -0.08238 -0.08103 -0.07803 -0.06073 -0.05259 -0.05069 -0.02815 -0.01753 0.01886 0.02217 0.02681 0.03202 0.03448 0.03972 0.04473 0.04583 0.04852 0.05015 0.05327 0.05449 0.06082 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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 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21539 0.79121 1.24415 1.09654 1.31094 0.41491 0.30875 0.49483 0.02510 0.01510 0.01793 1.21605 0.79247 1.24684 1.07954 1.32379 0.41208 0.28484 0.50364 0.02453 0.01352 0.01700 1.21545 0.79028 1.27504 1.06768 1.31310 0.44794 0.28713 0.50574 0.02144 0.01284 0.01687 1.21545 0.79031 1.27364 1.05787 1.32430 0.44673 0.27823 0.51588 0.02134 0.01270 0.01704 0.74232 1.22720 0.95545 1.02537 1.05665 0.22786 1.82888 1.83028 1.82763 0.16579 0.16500 0.16602 0.54376 0.56275 0.53197 0.29131 0.27325 0.22600 1.13242 0.85929 0.94269 0.94673 1.22274 1.06044 1.12692 0.44001 0.31640 0.43767 1.13241 0.85929 0.94277 0.94756 1.23086 1.06325 1.11782 0.43008 0.32338 0.44648 1.13239 0.85944 0.94451 0.95053 1.19089 1.08417 1.15578 0.48920 0.32502 0.49014 1.13278 0.85893 0.97773 0.99941 1.12525 1.05690 1.11400 0.43801 0.39036 0.42876 1.17432 0.81381 0.75154 0.46112 0.89862 0.89520 0.81779 -0.10423 -0.16770 0.15492 1.17432 0.81381 0.75163 0.45924 0.89869 0.89897 0.81388 -0.10714 -0.18517 0.17345 1.17438 0.81382 0.76111 0.35307 0.89803 0.80316 0.84239 -0.11485 0.03415 0.13045 1.17438 0.81384 0.76071 0.35356 0.89732 0.79965 0.84620 -0.11398 0.04020 0.13821 1.17435 0.81394 0.75197 0.55514 0.91046 0.91186 0.80363 0.02093 0.15675 0.19991 1.17435 0.81394 0.75183 0.55562 0.91015 0.91755 0.79850 0.02046 0.15490 0.20314 1.17448 0.81389 0.73854 0.75668 0.88456 0.83020 0.82494 0.03449 0.07782 0.24483 1.17448 0.81389 0.73814 0.75695 0.88560 0.83230 0.82266 0.04176 0.06605 0.25623 1.17451 0.81397 0.74375 0.70249 0.90870 0.80671 0.81569 0.02752 0.02956 0.22996 1.17451 0.81397 0.74387 0.70191 0.90817 0.80722 0.81536 0.02673 0.02019 0.23956 1.17437 0.81401 0.75645 0.52491 0.96124 0.86728 0.79265 0.17952 -0.05324 0.15192 1.17437 0.81401 0.75636 0.52561 0.96148 0.87061 0.78858 0.17926 -0.06567 0.16162 0.51082 0.21140 0.51085 0.21177 0.50754 0.21228 0.50747 0.21178 0.46421 0.12437 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 Br Br Br Br P O O O O C C C C C C C C C C C C H H H H H 0.065139 0.085689 0.046469 0.046504 1.352505 -0.485308 -0.493904 -0.622064 -0.522142 0.304601 0.308319 0.304296 0.289907 -0.298933 -0.300430 -0.380431 -0.388065 -0.252850 -0.251485 -0.169103 -0.166244 0.277783 0.277377 0.280188 0.280757 0.411424 0.00000 5.31547961e-01 -4.72171312e-01 4.14006661e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3511 -1.2001 1.0523 2.0912 -156.4357 -159.0940 -173.6421 8.4216 -1.2304 6.3912 6.6215 3.9633 -10.5848 8.4216 -1.2304 6.3912 -6.5423 69.7615 10.4227 41.8139 22.2833 4.9651 -1.5536 1.8060 37.5654 -7.2179 -7702.2219 -4936.5375 -815.3323 -10.7833 2.3749 192.5830 195.0435 26.9136 35.0528 -2137.9457 -1515.4777 -1027.5256 19.9417 15.5184 -0.7990 0 -1154.8842117 3.536E-9 3.656E-5 4.9229506,2.9465915,-7.8695421,6.2612342,-0.9148055,4.7517146 C01 [X(C12H5Br4O4P1)] 0.531548 -0.4721713 0.4140067 @ 0.000009166 0.000016718 0.000004417 -0.000013876 0.000018253 -0.000003951 0.000007615 -0.000021278 0.000012070 -0.000007072 -0.000019276 -0.000012678 -0.000063390 0.000217995 -0.000012175 -0.000027198 -0.000083375 -0.000037763 0.000002273 -0.000031596 0.000031086 -0.000023004 0.000025754 -0.000016195 0.000090510 -0.000068576 0.000030844 -0.000003489 0.000000537 0.000000433 0.000004085 0.000026620 -0.000003113 0.000062990 0.000019333 -0.000018418 -0.000027228 -0.000036857 -0.000003093 -0.000023157 -0.000024504 -0.000007251 0.000019107 -0.000021659 0.000011490 -0.000039607 -0.000010247 -0.000007854 0.000046145 -0.000004118 0.000014688 -0.000001589 0.000036435 -0.000020689 -0.000000201 0.000034739 0.000011206 0.000029367 -0.000029646 0.000025701 -0.000033873 -0.000028591 -0.000022165 0.000008607 0.000000850 0.000007495 -0.000008497 0.000001804 -0.000009953 -0.000003503 0.000005046 -0.000000223 0.000003947 0.000007902 -0.000001204 -0.000008127 -0.000032264 0.000027296 558.7157609999999 AuxInfo=1/0/N:14,15,20,21,18,19,10,11,16,17,12,13,3,4,1,2,8,9,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,21.4/rA:26BrBrBrBrP4OOOO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s5;s5;s5;;s10;s6s10;s7s11;s10;s11;s1s12;s2s13;s3s14;s4s15;s16s18;s17s19;s14;s15;s20;s21;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000211416 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H5Br4O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 558.7157609999999 0 1 AuxInfo=1/0/N:14,15,20,21,18,19,10,11,16,17,12,13,3,4,1,2,8,9,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,21.4/rA:26BrBrBrBrP4OOOO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s5;s5;s5;;s10;s6s10;s7s11;s10;s11;s1s12;s2s13;s3s14;s4s15;s16s18;s17s19;s14;s15;s20;s21;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19305.inp" -scrdir="/scratch/" chk=000211416-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 000211416 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 79 79 79 79 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 0 0 0 0 0 0 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 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| 0.000224 0.000038 0.010307 0.003474 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.884226e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1654.5756182448 232 516 232 76 76 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 26 26 26 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 0 558.7157609999999 AuxInfo=1/0/N:14,15,20,21,18,19,10,11,16,17,12,13,3,4,1,2,8,9,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,21.4/rA:26BrBrBrBrP4OOOO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s5;s5;s5;;s10;s6s10;s7s11;s10;s11;s1s12;s2s13;s3s14;s4s15;s16s18;s17s19;s14;s15;s20;s21;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.151324 0.000000 5.793571 9.422993 0.000000 9.420393 5.794421 7.831497 0.000000 4.163150 4.133027 7.317962 7.310366 0.000000 3.096496 5.233487 6.163165 6.849656 1.759859 0.000000 5.243863 3.098790 6.841494 6.161080 1.751253 2.659365 0.000000 3.902013 5.168756 7.239578 8.575307 1.711005 2.800377 2.564071 0.000000 5.059713 4.144317 8.778176 7.890509 1.576555 2.775084 2.920873 2.809345 0.000000 4.259173 5.461819 4.249764 5.415411 3.466599 2.461833 2.931083 4.113989 4.806900 0.000000 5.464458 4.257347 5.415434 4.249331 3.463133 2.936788 2.458087 4.484697 4.567226 1.489160 0.000000 2.919567 5.833423 4.759220 6.602188 2.758218 1.409647 2.991547 3.282884 4.074166 1.425145 2.550960 0.000000 5.839145 2.916966 6.603981 4.757314 2.745984 2.992250 1.410655 3.877168 3.678204 2.551148 1.424826 3.134673 0.000000 4.760809 6.599607 2.912680 5.661737 4.788738 3.738622 4.142435 5.150086 6.192548 1.419977 2.513170 2.443068 3.727738 0.000000 6.599173 4.760447 5.661386 2.912438 4.785003 4.150228 3.735621 5.898447 5.707181 2.513288 1.419981 3.726705 2.442261 3.010719 0.000000 1.943915 7.182277 4.224543 7.756934 3.757354 2.430884 4.214799 3.782455 5.031355 2.466154 3.843628 1.416151 4.511890 2.816949 4.900403 0.000000 7.187381 1.940778 7.760536 4.225697 3.740372 4.216518 2.432997 4.956013 4.240217 3.845359 2.468273 4.512170 1.416357 4.903341 2.819680 5.907072 0.000000 4.216846 7.801503 1.954945 6.968956 5.405229 4.208772 5.080049 5.464402 6.837652 2.449578 3.805800 2.804298 4.927193 1.405248 4.372104 2.418932 6.196713 0.000000 7.801068 4.216872 6.969422 1.954977 5.396274 5.086491 4.206784 6.635026 6.065326 3.805682 2.449160 4.925537 2.802362 4.372574 1.405381 6.193658 2.420463 5.754762 0.000000 2.903264 8.080317 2.912227 7.933028 5.007676 3.727303 5.136571 4.896678 6.368877 2.863746 4.352448 2.458249 5.271726 2.460697 5.179736 1.408240 6.645828 1.411013 6.560249 0.000000 8.081505 2.903966 7.934456 2.912092 4.993202 5.139757 3.727491 6.264141 5.453755 4.352199 2.863442 5.269809 2.456381 5.180644 2.460991 6.643177 1.408856 6.560946 1.410840 7.214085 0.000000 5.853520 6.688441 3.009238 5.065296 5.533864 4.631009 4.600177 5.951471 6.909059 2.177460 2.714735 3.436158 3.961712 1.093108 2.767692 3.909610 4.916291 2.171472 4.009930 3.446403 4.952473 0.000000 6.686287 5.853076 5.064422 3.008984 5.534007 4.609809 4.627535 6.567819 6.512618 2.715420 2.177795 3.961119 3.435655 2.767729 1.093101 4.913196 3.912318 4.009102 2.171724 4.951067 3.446637 2.384928 0.000000 3.007303 9.118026 3.024910 8.948068 5.863319 4.604200 6.123178 5.566937 7.179105 3.955934 5.444584 3.448614 6.342680 3.452058 6.242802 2.177109 7.726173 2.187048 7.631928 1.092188 8.305896 4.349877 5.947143 0.000000 9.118786 3.009376 8.950062 3.024579 5.846973 6.125634 4.605363 7.131270 6.119757 5.444358 3.955641 6.340464 3.446910 6.244022 3.452238 7.723342 2.176790 7.632890 2.186819 8.305926 1.092200 5.949128 4.349930 9.397628 0.000000 4.081212 5.734763 8.035920 9.459403 2.296611 3.417081 3.430405 0.992218 2.896352 5.027013 5.411169 4.060981 4.751646 6.063520 6.816321 4.396601 5.742463 6.274919 7.518116 5.557903 7.080978 6.904757 7.487023 6.112034 7.900409 0.000000 C12H5Br4O4P 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 0 558.7157609999999 AuxInfo=1/0/N:14,15,20,21,18,19,10,11,16,17,12,13,3,4,1,2,8,9,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,21.4/rA:26BrBrBrBrP4OOOO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s5;s5;s5;;s10;s6s10;s7s11;s10;s11;s1s12;s2s13;s3s14;s4s15;s16s18;s17s19;s14;s15;s20;s21;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1316277 0.0834193 0.0559075 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= 9316 NPrTT= 45545 LenC2= 8611 LenP2D= 27748. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 232 RedAO= T EigKep= 4.70D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 226 227 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -1154.38197668551 -1153.99918947104 0.382787214475 -1154.42002860767 -0.420839136633 -1153.62946628332 0.790562324352 -1154.86509272471 -1.235626441393 -1154.87427108659 -0.009178361880 -1154.88387579804 -0.009604711455 -1154.88411018144 -0.000234383395 -1154.88420739834 -0.000097216904 -1154.88421522214 -0.000007823793 -1154.88421642555 -0.000001203408 -1154.88421698908 -0.000000563532 -1154.88421706160 -0.000000072526 -1154.88421708359 -0.000000021984 -1154.88421708474 -0.000000001149 -1154.88421708500 -0.000000000266 -1154.88421708503 -0.000000000025 -1154.88421708507 -0.000000000040 -1154.88421709 18 1.114701155116e+03 -5.998334020559e+03 2.074173030113e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777684. IVT= 183226 IEndB= 183226 NGot= 402653184 MDV= 37200053 LenX= 37200053 LenY= 37145788 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371602708. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.46D-14 1.23D-09 XBig12= 6.81D+02 1.15D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.46D-14 1.23D-09 XBig12= 1.50D+02 1.76D+00. 78 vectors produced by pass 2 Test12= 1.46D-14 1.23D-09 XBig12= 2.20D+00 2.06D-01. 78 vectors produced by pass 3 Test12= 1.46D-14 1.23D-09 XBig12= 5.10D-03 6.59D-03. 78 vectors produced by pass 4 Test12= 1.46D-14 1.23D-09 XBig12= 2.32D-06 1.17D-04. 25 vectors produced by pass 5 Test12= 1.46D-14 1.23D-09 XBig12= 3.63D-10 1.10D-06. 3 vectors produced by pass 6 Test12= 1.46D-14 1.23D-09 XBig12= 6.33D-14 3.46D-08. 1 vectors produced by pass 7 Test12= 1.46D-14 1.23D-09 XBig12= 2.66D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 419 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.180 -0.491 312.068 -2.313 2.757 115.409 527.601 -11.298 594.863 -8.584 16.819 216.123 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2485.700S 2017-11-19T18:34:10.000+01:00 -76.56092 -18.84300 -18.84165 -18.83630 -18.79284 -10.01707 -10.01701 -9.99909 -9.99784 -9.99655 -9.99600 -9.97376 -9.97353 -9.95887 -9.95784 -9.95489 -9.95442 -6.52920 -4.74588 -4.74530 -4.74499 -1.03828 -0.99276 -0.98782 -0.92719 -0.84905 -0.83792 -0.79436 -0.79141 -0.78734 -0.76027 -0.73177 -0.70919 -0.70088 -0.69348 -0.64679 -0.61676 -0.58234 -0.57667 -0.57318 -0.53287 -0.52132 -0.49372 -0.47792 -0.46965 -0.45372 -0.45012 -0.43350 -0.42177 -0.41918 -0.41471 -0.41321 -0.39001 -0.38077 -0.37583 -0.36788 -0.36654 -0.36497 -0.35561 -0.33659 -0.32530 -0.31913 -0.31282 -0.30761 -0.30399 -0.28965 -0.28438 -0.27903 -0.27815 -0.27715 -0.27417 -0.27059 -0.25994 -0.24577 -0.24192 -0.23741 -0.11403 -0.10837 -0.08779 -0.08238 -0.08103 -0.07803 -0.06073 -0.05259 -0.05069 -0.02815 -0.01753 0.01886 0.02217 0.02681 0.03203 0.03448 0.03973 0.04473 0.04583 0.04851 0.05015 0.05327 0.05448 0.06083 0.06548 0.07022 0.08190 0.10081 0.10704 0.12108 0.13609 0.15285 0.15397 0.17104 0.17567 0.17641 0.18586 0.20314 0.20638 0.22848 0.23306 0.24721 0.25340 0.27533 0.28940 0.29677 0.31076 0.31236 0.31766 0.31934 0.32842 0.32883 0.33518 0.34334 0.34622 0.34841 0.35296 0.35532 0.36901 0.36967 0.37302 0.37747 0.37911 0.39149 0.39344 0.39770 0.40134 0.40944 0.41089 0.41912 0.42475 0.42772 0.43733 0.44117 0.44409 0.45551 0.46003 0.46590 0.46738 0.47894 0.48808 0.50116 0.51078 0.51984 0.52523 0.55292 0.56565 0.56796 0.57401 0.57962 0.59155 0.60554 0.61798 0.64395 0.65329 0.66017 0.68430 0.71557 0.72448 0.75952 0.76144 0.76881 0.79148 0.80134 0.83061 0.83959 0.84233 0.85225 0.87209 0.90600 0.92923 0.94880 0.95309 0.95635 0.98718 0.98787 1.00074 1.02843 1.06664 1.06949 1.09639 1.12371 1.19558 1.22166 1.24656 1.33439 1.38312 1.46974 1.53272 1.63445 1.75002 4.56318 4.60631 4.68744 6.19892 7.01762 7.58563 8.09748 8.16214 22.21810 22.38243 22.47939 22.49928 22.53278 22.58821 22.63048 22.63784 22.64795 22.66259 22.74171 22.75448 41.39288 41.43929 41.49229 41.53175 166.56368 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 Br Br Br Br P O O O O C C C C C C C C C C C C H H H H H 0.065128 0.085687 0.046465 0.046505 1.352446 -0.485287 -0.493912 -0.622065 -0.522128 0.304660 0.308304 0.304301 0.289978 -0.298938 -0.300438 -0.380444 -0.388108 -0.252847 -0.251489 -0.169105 -0.166243 0.277784 0.277378 0.280188 0.280759 0.411421 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br Br Br Br P O O O O C C C C C C C C C C C C 0.065128 0.085687 0.046465 0.046505 1.352446 -0.485287 -0.493912 -0.210644 -0.522128 0.304660 0.308304 0.304301 0.289978 -0.021154 -0.023060 -0.380444 -0.388108 -0.252847 -0.251489 0.111083 0.114516 0.00000 -5.23945084e-01 4.82887719e-01 4.11235014e-01 3.13179850e+02 -4.90831280e-01 3.12067943e+02 -2.31323894e+00 2.75729116e+00 1.15408912e+02 0.0009 0.0010 0.0015 1.9471 2.2614 4.5158 23.5231 28.3504 46.4485 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5185 28.3434 46.4478 47.5193 78.6325 88.2591 116.0951 122.1173 131.6827 136.8659 169.4378 175.3978 197.0537 205.5837 219.4222 237.0074 245.2622 266.4844 292.8895 320.2017 329.9499 332.3152 334.0516 364.6329 407.2118 414.7161 479.9605 496.0364 521.6771 531.5329 566.2252 576.2545 598.3169 622.8105 648.5343 680.3764 707.9895 732.6427 742.7451 757.5304 798.3221 830.0850 857.0533 871.5848 874.0046 880.1941 899.9334 1021.6128 1029.8276 1083.3948 1090.7353 1096.4733 1151.4429 1186.8552 1205.0856 1206.6396 1275.9166 1347.3861 1349.2111 1367.1975 1381.5364 1419.3885 1436.5207 1531.5602 1547.6458 1576.4289 1580.4612 3169.6571 3172.6808 3185.5055 3185.6573 3586.8881 58.6332 16.5049 24.9926 14.3445 12.7926 62.1937 15.0693 26.2225 9.3396 11.1449 5.7479 8.3480 25.3899 21.0659 4.8189 8.4808 8.7678 1.5900 10.6064 5.2015 5.5488 10.2497 10.0747 6.5181 10.4429 10.1809 5.1963 9.2801 7.4234 8.0827 4.8984 4.2516 6.1373 6.4639 9.4274 12.6128 12.6395 7.8066 8.4021 6.0059 9.1486 7.9005 8.6346 1.4426 1.4351 1.3662 1.4371 1.6979 4.4176 2.7123 4.5787 2.3061 3.8124 3.2777 1.6248 2.2355 1.8421 6.4049 5.6825 4.0269 4.0717 3.1046 5.4853 7.1761 8.6577 8.3532 7.8823 1.0928 1.0923 1.0936 1.0936 1.0663 0.0191 0.0078 0.0318 0.0191 0.0466 0.2854 0.1197 0.2304 0.0954 0.1230 0.0972 0.1513 0.5809 0.5246 0.1367 0.2807 0.3107 0.0665 0.5361 0.3142 0.3559 0.6669 0.6624 0.5106 1.0203 1.0317 0.7053 1.3453 1.1903 1.3455 0.9253 0.8318 1.2945 1.4773 2.3362 3.4400 3.7328 2.4689 2.7310 2.0306 3.4353 3.2074 3.7369 0.6457 0.6459 0.6236 0.6857 1.0441 2.7603 1.8757 3.2095 1.6335 2.9780 2.7203 1.3902 1.9177 1.7669 6.8509 6.0946 4.4348 4.5788 3.6852 6.6692 9.9176 12.2178 12.2307 11.6003 6.4686 6.4782 6.5382 6.5386 8.0831 0.0061 0.2389 0.0835 0.5838 0.6339 0.0907 0.3288 0.1016 0.3680 0.2702 1.0505 5.8887 2.1039 0.2156 0.0773 1.1352 12.1946 67.8568 0.8885 44.8592 47.0015 6.4337 20.0984 4.5946 6.0396 5.6778 8.0780 9.2055 6.5723 59.9934 2.0412 10.4951 0.5270 25.8619 98.6930 70.0205 34.2087 170.2656 162.4250 45.4025 4.0506 40.1090 2.8211 50.1030 4.3535 0.3524 0.3319 33.4834 148.7579 11.8689 192.6055 21.3225 23.0971 30.6212 2.5532 47.2195 0.0536 38.1031 7.3730 32.0661 118.9360 90.4177 25.1369 157.1139 32.0963 49.4210 10.8206 0.6489 0.0019 1.2516 0.9345 133.5317 35 35 35 35 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.03 0.12 -0.33 -0.04 0.14 0.41 -0.02 -0.17 0.41 0.03 -0.17 -0.42 0.01 0.06 -0.05 0.04 0.06 -0.09 -0.07 0.05 0.04 -0.06 0.02 -0.13 0.09 0.10 -0.02 0.00 0.02 -0.01 0.00 0.02 -0.03 0.01 0.04 -0.08 -0.02 0.04 0.06 0.00 -0.02 0.09 0.00 -0.03 -0.13 0.01 0.04 -0.11 -0.02 0.05 0.13 0.00 -0.05 0.14 0.01 -0.05 -0.14 0.01 -0.01 0.01 -0.01 0.00 0.01 0.00 -0.05 0.15 0.01 -0.05 -0.20 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