Gaussian 09 GINC-KIMIK2069 CBGUSER 000187682 EM64L-G09RevD.01 11-Oct-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 310.93779999999987 0 1 AuxInfo=1/0/N:16,14,15,11,12,10,8,6,13,5,9,7,1,3,2,4/E:(2,3)(4,5)/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/rA:23BrClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s2s5;s5;s3s7;s8;s6;s6;s1s9s10;s11;s12;s14s15;s8;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20509.inp" -scrdir="/scratch/" chk=000187682.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 000187682 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 12 14 14 15 15 16 13 7 9 5 6 7 8 11 12 9 10 17 13 13 18 14 19 15 20 16 21 16 22 23 1.8998 1.7004 1.7079 1.379 1.4082 1.4106 1.4007 1.3976 1.4 1.4005 1.3953 1.0901 1.4025 1.4009 1.0943 1.3982 1.0877 1.3965 1.0885 1.3994 1.0903 1.4007 1.0904 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 7 4 4 11 2 2 5 5 5 10 3 3 7 8 8 13 6 6 14 6 6 15 1 1 9 11 11 16 12 12 16 14 14 15 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 7 8 8 11 12 12 5 9 9 10 17 17 7 13 13 13 18 18 14 19 19 15 20 20 9 10 10 16 21 21 16 22 22 15 23 23 119.2435 113.6788 125.2558 120.9798 122.3411 114.2291 123.1848 119.9127 120.8177 119.2691 119.0522 120.6013 120.3411 117.9864 122.1079 119.9053 120.6399 119.2864 120.0733 117.7402 121.0447 121.2056 117.7993 120.2404 121.9566 121.6695 118.1782 120.1522 120.4786 119.5525 119.9682 120.4104 119.6321 119.9573 120.3849 119.8448 119.7699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 4 4 8 8 4 4 7 7 4 4 12 12 4 4 11 11 2 2 5 5 5 5 17 17 3 3 7 7 8 8 18 18 6 6 19 19 6 6 20 20 11 11 21 21 12 12 22 22 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 5 5 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 8 11 12 2 9 2 9 10 17 10 17 14 19 14 19 15 20 15 20 3 13 3 13 13 18 13 18 1 10 1 10 1 9 1 9 16 21 16 21 16 22 16 22 15 23 15 23 14 23 14 23 161.2214 -22.1298 -49.1255 136.3943 -3.0021 176.7483 -179.8104 -0.0599 -176.6045 2.5533 -0.1846 178.9733 -174.031 4.8655 -0.0472 178.8494 174.1983 -5.1225 -0.2293 -179.5501 -0.1138 -179.8865 -179.8619 0.3654 0.124 179.8824 -179.036 0.7223 -0.1123 179.8091 179.6508 -0.4278 -179.8949 0.181 0.3486 -179.5755 0.0717 179.7603 -178.823 0.8656 0.4836 -179.6817 179.7921 -0.3733 0.1837 179.9432 -179.5037 0.2559 -0.4708 179.7695 179.6951 -0.0646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 6903 NPrTT= 34010 LenC2= 6129 LenP2D= 20028. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 4.05D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.01960 0.02000 0.02027 0.02040 0.02065 0.02071 0.02089 0.02090 0.02094 0.02103 0.02105 0.02107 0.02109 0.02112 0.02114 0.02120 0.02123 0.02141 0.02720 0.15923 0.15972 0.15999 0.16001 0.16006 0.16031 0.16064 0.18260 0.19438 0.21975 0.22041 0.22673 0.23528 0.23962 0.24935 0.25029 0.25056 0.25658 0.27936 0.31129 0.34140 0.34350 0.34770 0.34781 0.34956 0.34971 0.35019 0.35312 0.36255 0.41584 0.41822 0.41959 0.42728 0.44979 0.45216 0.45621 0.45778 0.45898 0.45919 0.47009 0.49991 0.52376 0.55964 RFO step: Lambda=-3.94675417D-07. 1 2 3 0.00193151 0.00000585 0.00000000 0.00000120 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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 3.68123 3.40342 3.40281 2.64667 2.69532 2.68125 2.67205 2.67036 2.66386 2.67525 2.65869 2.06577 2.67607 2.66647 2.06554 2.66946 2.06865 2.67004 2.06701 2.67381 2.06998 2.67317 2.06969 2.06908 2.10861 2.03855 2.15491 2.08728 2.13129 2.02553 2.12261 2.06977 2.11454 2.09887 2.09600 2.09192 2.09521 2.08625 2.10803 2.08890 2.10301 2.09316 2.08697 2.07227 2.10379 2.10701 2.07599 2.08163 2.12555 2.12346 2.06746 2.09226 2.10420 2.08262 2.09630 2.10172 2.08480 2.09666 2.08949 2.09630 2.09737 2.70432 -0.51296 -0.78075 2.45253 -0.06802 3.07455 -3.13700 0.00556 -3.07300 0.05745 -0.00910 3.12135 -3.05982 0.06516 -0.01497 3.11001 3.06100 -0.07400 0.01060 -3.12439 -0.00099 -3.13873 3.13960 0.00187 0.00523 3.13745 -3.12520 0.00703 0.00042 3.13971 3.13810 -0.00579 -3.14155 0.00227 0.00938 -3.12999 0.00722 3.13658 -3.11773 0.01163 0.00159 -3.14099 3.13642 -0.00617 0.00458 3.13808 -3.12469 0.00882 -0.00906 3.14062 3.13353 0.00003 0.00009 -0.00009 0.00011 0.00015 -0.00020 -0.00003 -0.00010 -0.00001 0.00006 0.00004 0.00009 0.00000 -0.00010 -0.00010 -0.00002 0.00002 0.00002 -0.00008 0.00002 -0.00003 0.00000 0.00004 0.00000 0.00000 0.00002 -0.00008 -0.00003 0.00010 0.00007 -0.00003 -0.00004 0.00008 0.00000 -0.00008 -0.00003 0.00000 0.00002 0.00001 0.00003 -0.00003 -0.00010 0.00006 0.00004 0.00001 0.00002 -0.00003 0.00004 -0.00004 0.00001 -0.00013 -0.00001 0.00013 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00101 -0.00020 0.00055 0.00045 -0.00053 -0.00005 -0.00030 -0.00001 0.00023 0.00026 0.00028 -0.00001 -0.00008 -0.00029 -0.00009 0.00012 0.00000 -0.00020 0.00005 -0.00013 0.00002 0.00014 0.00000 -0.00001 0.00035 -0.00020 -0.00035 0.00053 0.00055 -0.00023 -0.00029 0.00039 -0.00001 -0.00038 -0.00005 -0.00011 0.00015 -0.00005 0.00036 -0.00032 -0.00056 0.00037 0.00019 0.00007 0.00025 -0.00032 0.00024 -0.00039 0.00015 -0.00055 -0.00022 0.00077 0.00012 -0.00021 0.00009 -0.00002 0.00004 -0.00002 -0.00012 0.00009 0.00002 -0.00318 -0.00336 0.00375 0.00338 -0.00022 -0.00010 -0.00002 0.00011 -0.00003 -0.00015 -0.00023 -0.00035 -0.00042 -0.00065 -0.00003 -0.00026 0.00044 0.00047 0.00003 0.00006 0.00011 0.00022 -0.00001 0.00010 0.00014 0.00024 0.00027 0.00037 -0.00022 -0.00007 -0.00033 -0.00018 0.00020 0.00006 0.00010 -0.00004 -0.00001 0.00004 0.00022 0.00027 0.00001 0.00004 -0.00003 0.00001 0.00005 0.00010 0.00000 0.00005 -0.00005 -0.00010 -0.00008 -0.00013 -0.00020 -0.00033 -0.00021 0.00007 -0.00019 -0.00002 -0.00003 -0.00003 0.00005 -0.00004 -0.00001 0.00002 -0.00017 0.00001 0.00001 0.00001 0.00004 -0.00009 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00014 -0.00006 -0.00011 0.00014 0.00013 -0.00010 -0.00003 0.00010 0.00005 -0.00015 -0.00007 0.00004 0.00003 0.00003 -0.00011 0.00008 -0.00005 0.00000 0.00004 0.00000 0.00003 -0.00004 0.00003 -0.00002 -0.00001 -0.00011 0.00006 0.00005 0.00001 -0.00006 0.00005 0.00000 0.00001 -0.00001 -0.00002 0.00006 -0.00004 -0.00006 -0.00061 0.00041 0.00035 -0.00010 -0.00046 0.00044 0.00008 0.00056 0.00024 -0.00001 -0.00033 -0.00006 -0.00011 0.00001 -0.00004 0.00003 0.00002 -0.00004 -0.00005 0.00009 -0.00047 0.00046 -0.00010 -0.00004 -0.00033 0.00028 -0.00001 -0.00006 -0.00051 0.00050 0.00005 -0.00042 0.00002 -0.00013 0.00031 -0.00003 0.00000 0.00002 0.00005 0.00010 -0.00006 0.00011 -0.00005 0.00009 0.00003 0.00006 0.00001 -0.00012 -0.00007 0.00004 0.00009 0.00081 -0.00053 0.00034 0.00053 -0.00072 -0.00006 -0.00033 -0.00004 0.00027 0.00022 0.00027 0.00001 -0.00026 -0.00028 -0.00009 0.00013 0.00004 -0.00029 0.00007 -0.00013 0.00002 0.00016 0.00001 0.00001 0.00021 -0.00026 -0.00046 0.00067 0.00068 -0.00033 -0.00032 0.00048 0.00004 -0.00052 -0.00012 -0.00007 0.00019 -0.00002 0.00026 -0.00024 -0.00061 0.00037 0.00023 0.00007 0.00028 -0.00036 0.00027 -0.00041 0.00014 -0.00066 -0.00016 0.00082 0.00013 -0.00026 0.00014 -0.00002 0.00004 -0.00003 -0.00013 0.00015 -0.00002 -0.00325 -0.00397 0.00416 0.00373 -0.00032 -0.00055 0.00042 0.00019 0.00054 0.00010 -0.00024 -0.00068 -0.00047 -0.00076 -0.00002 -0.00030 0.00047 0.00049 -0.00001 0.00001 0.00020 -0.00024 0.00044 0.00000 0.00010 -0.00009 0.00055 0.00036 -0.00028 -0.00058 0.00017 -0.00013 -0.00021 0.00008 -0.00002 0.00027 -0.00004 0.00004 0.00024 0.00032 0.00011 -0.00002 0.00008 -0.00004 0.00014 0.00013 0.00006 0.00006 -0.00017 -0.00017 -0.00004 -0.00004 3.68204 3.40288 3.40315 2.64720 2.69460 2.68119 2.67172 2.67033 2.66413 2.67547 2.65896 2.06578 2.67581 2.66619 2.06545 2.66959 2.06869 2.66976 2.06708 2.67368 2.06999 2.67333 2.06970 2.06909 2.10882 2.03829 2.15445 2.08794 2.13198 2.02520 2.12229 2.07025 2.11458 2.09835 2.09588 2.09184 2.09540 2.08623 2.10828 2.08866 2.10241 2.09353 2.08721 2.07234 2.10407 2.10665 2.07626 2.08122 2.12569 2.12280 2.06730 2.09308 2.10433 2.08236 2.09644 2.10170 2.08485 2.09664 2.08935 2.09645 2.09735 2.70108 -0.51693 -0.77660 2.45626 -0.06834 3.07399 -3.13658 0.00575 -3.07246 0.05755 -0.00934 3.12066 -3.06029 0.06440 -0.01499 3.10971 3.06147 -0.07350 0.01059 -3.12439 -0.00079 -3.13897 3.14005 0.00187 0.00533 3.13736 -3.12465 0.00738 0.00014 3.13913 3.13827 -0.00592 3.14142 0.00235 0.00935 -3.12972 0.00717 3.13661 -3.11749 0.01195 0.00170 -3.14101 3.13650 -0.00621 0.00471 3.13822 -3.12463 0.00888 -0.00923 3.14045 3.13349 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000046 0.005869 0.001932 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.800084e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 12 14 14 15 15 16 13 7 9 5 6 7 8 11 12 9 10 17 13 13 18 14 19 15 20 16 21 16 22 23 1.948 1.801 1.8007 1.4006 1.4263 1.4189 1.414 1.4131 1.4097 1.4157 1.4069 1.0932 1.4161 1.411 1.093 1.4126 1.0947 1.4129 1.0938 1.4149 1.0954 1.4146 1.0952 1.0949 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 5 4 4 7 4 4 11 2 2 5 5 5 10 3 3 7 8 8 13 6 6 14 6 6 15 1 1 9 11 11 16 12 12 16 14 14 15 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 7 8 8 11 12 12 5 9 9 10 17 17 7 13 13 13 18 18 14 19 19 15 20 20 9 10 10 16 21 21 16 22 22 15 23 23 120.8143 116.8001 123.4672 119.5921 122.1142 116.0541 121.6164 118.5891 121.1542 120.2566 120.0921 119.8579 120.0469 119.5333 120.781 119.6853 120.4938 119.9292 119.5748 118.7321 120.5383 120.7227 118.9455 119.2684 121.7849 121.6655 118.4566 119.8778 120.5617 119.3254 120.1092 120.4196 119.4504 120.13 119.7188 120.1091 120.1705 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 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 6 6 5 5 4 4 8 8 4 4 7 7 4 4 12 12 4 4 11 11 2 2 5 5 5 5 17 17 3 3 7 7 8 8 18 18 6 6 19 19 6 6 20 20 11 11 21 21 12 12 22 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 5 5 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 8 11 12 2 9 2 9 10 17 10 17 14 19 14 19 15 20 15 20 3 13 3 13 13 18 13 18 1 10 1 10 1 9 1 9 16 21 16 21 16 22 16 22 15 23 15 23 14 23 14 154.9464 -29.3904 -44.7339 140.5197 -3.8971 176.1585 -179.7371 0.3186 -176.0697 3.2918 -0.5215 178.84 -175.3145 3.7336 -0.8577 178.1904 175.3823 -4.2398 0.6075 -179.0146 -0.0568 -179.8358 179.8861 0.1071 0.2994 179.7628 -179.0608 0.4026 0.0239 179.8921 179.8 -0.3318 180.0025 0.1301 0.5372 -179.3352 0.4135 179.7126 -178.6328 0.6664 0.0914 -179.9655 179.7036 -0.3532 0.2622 179.799 -179.0315 0.5053 -0.5193 179.9442 179.538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.93779999999987 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6.074743 5.084944 7.281253 6.468922 2.834487 1.412926 7.446943 2.446938 0.000000 9.360470 6.954838 9.159203 4.233931 5.152329 2.811442 6.432581 5.224389 7.540626 6.530559 2.455618 2.453851 7.579358 1.414918 1.414579 0.000000 5.069253 4.950881 5.724136 2.740107 2.175642 2.710493 3.439417 1.093157 3.923520 2.171307 2.811350 3.642279 3.435833 3.784310 4.436349 4.497591 0.000000 2.977911 5.713841 4.972915 4.641947 3.434234 5.050109 3.913146 2.169946 3.435100 1.093035 4.984880 6.092077 2.169839 5.987843 6.934190 6.890687 2.499628 0.000000 6.430641 4.727759 6.231390 2.741298 2.841196 2.183381 3.848500 2.926441 4.690132 3.957361 1.094680 3.453599 4.731492 2.184911 3.928947 3.450436 2.783688 4.508174 0.000000 8.421399 5.018297 7.558362 2.592909 3.826462 2.165926 4.858038 4.436339 6.128734 5.791368 3.444558 1.093817 6.521437 3.924952 2.195655 3.455373 4.128092 6.455900 4.341684 0.000000 8.646146 7.022139 8.738169 4.647567 5.123651 3.423833 6.285540 4.986498 7.161107 6.043003 2.170495 3.926796 7.051409 1.095385 3.441072 2.181021 4.366647 6.302516 2.508419 5.020214 0.000000 10.234522 7.233977 9.746795 4.575220 5.745600 3.423493 6.966112 6.016968 8.194113 7.395078 3.929706 2.172002 8.378120 3.441161 1.095233 2.180813 5.343445 7.835219 5.024114 2.527687 4.348947 0.000000 10.322414 8.026910 10.226572 5.328457 6.229586 3.906353 7.514968 6.225210 8.600460 7.490246 3.446226 3.445440 8.586062 2.180628 2.180981 1.094911 5.433242 7.766204 4.354322 4.363723 2.513690 2.514621 0.000000 0.6246153 0.1564658 0.1303015 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= 183 183 183 183 183 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6903 NPrTT= 34010 LenC2= 6090 LenP2D= 19836. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 4.57D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 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= 183 183 183 183 183 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1469.04441244068 -1469.07805107165 -0.033638630974 -1469.20742053570 -0.129369464045 -1468.85839990713 0.349020628571 -1469.24124974937 -0.382849842244 -1469.27668022485 -0.035430475476 -1469.27728166115 -0.000601436306 -1469.27731641677 -0.000034755618 -1469.27732332359 -0.000006906821 -1469.27732518841 -0.000001864815 -1469.27732521867 -0.000000030261 -1469.27732522424 -0.000000005573 -1469.27732522438 -0.000000000141 -1469.27732522444 -0.000000000058 -1469.27732522443 0.000000000013 -1469.27732522 15 1.456051757704e+03 -5.840030651476e+03 1.724376932028e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=171782795. IVT= 130331 IEndB= 130331 NGot= 402653184 MDV= 234409238 LenX= 234409238 LenY= 234372316 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.33511888e+00 -8.91665975e-01 -2.76690029e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.018043886 -0.007799130 -0.001514899 -0.009511336 0.049341711 0.006574643 0.041787169 0.025171105 0.002223213 -0.006105425 0.002016899 0.001093026 0.006796498 0.006587609 0.000435727 0.001413689 0.007160196 0.009866557 0.001115161 -0.040070669 -0.004890590 -0.006045265 -0.002609616 0.000653602 -0.020143188 -0.017264458 -0.001943253 0.000968302 -0.010409600 -0.001569038 0.003295934 0.000343368 -0.003436694 -0.000875198 0.000590633 0.000863668 -0.007150555 -0.003502227 -0.000247565 -0.001102394 -0.005011730 -0.009798584 -0.009772545 -0.000159345 0.007193306 -0.010769987 -0.003830370 -0.002756567 -0.001178275 -0.000854001 0.000076038 0.001146811 0.000820673 0.000213795 0.003364713 0.000349251 -0.002679705 0.001828834 0.001641317 0.002221807 -0.000407944 -0.001186526 -0.003211238 -0.002808320 0.000027651 0.001984742 -0.003890564 -0.001352741 -0.001351991 0.049341711 0.011222925 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1469.29057894476 -1469.29101087901 -0.000431934252 -1469.29100716355 0.000003715455 -1469.29101367481 -0.000006511263 -1469.29101390240 -0.000000227588 -1469.29101401842 -0.000000116016 -1469.29101402269 -0.000000004270 -1469.29101402318 -0.000000000495 -1469.29101402324 -0.000000000052 -1469.29101402323 0.000000000006 -1469.29101402 10 1.455131425563e+03 -5.790786469460e+03 1.700324844384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=171782795. IVT= 130331 IEndB= 130331 NGot= 402653184 MDV= 234409238 LenX= 234409238 LenY= 234372316 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= 18336 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 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 -100.723337 -100.719595 -18.825308 -10.004414 -9.999252 -9.993130 -9.986031 -9.985732 -9.944528 -9.940146 -9.927125 -9.926818 -9.925822 -9.923846 -9.921380 -9.202222 -9.198333 -7.028643 -7.024853 -7.014192 -7.013215 -7.010313 -7.009248 -1.009504 -0.852556 -0.801947 -0.794373 -0.786062 -0.760045 -0.708701 -0.696917 -0.689668 -0.672640 -0.598581 -0.579242 -0.567397 -0.545854 -0.512195 -0.476057 -0.470297 -0.448832 -0.435351 -0.425961 -0.413627 -0.411900 -0.398985 -0.392542 -0.381143 -0.365012 -0.359463 -0.350230 -0.337884 -0.324547 -0.318322 -0.315600 -0.297267 -0.295219 -0.276853 -0.275848 -0.257928 -0.246124 -0.238441 -0.237408 -0.211017 -0.082832 -0.072874 -0.067845 -0.055150 -0.047068 -0.029324 0.005402 0.045091 0.047286 0.051700 0.058202 0.065976 0.081276 0.096243 0.114513 0.120840 0.126487 0.134845 0.141982 0.144861 0.160654 0.191626 0.198742 0.204286 0.221803 0.226181 0.235363 0.248781 0.260914 0.272890 0.278200 0.294535 0.302441 0.317580 0.322963 0.327940 0.333573 0.336347 0.342462 0.347992 0.351279 0.357470 0.361244 0.370317 0.373849 0.376505 0.382206 0.386353 0.397677 0.398648 0.403635 0.410456 0.423812 0.431165 0.434146 0.454450 0.457041 0.469590 0.491813 0.505324 0.514582 0.520274 0.531868 0.571333 0.575364 0.584389 0.599749 0.605503 0.619196 0.637241 0.647950 0.664416 0.678012 0.698444 0.704715 0.714623 0.725459 0.753814 0.782624 0.829864 0.866245 0.888423 0.893266 0.904922 0.905458 0.929412 0.941273 0.963544 0.988004 1.004720 1.034303 1.045927 1.071389 1.105821 1.156112 1.167056 1.181669 1.228864 1.279314 1.300421 1.393692 1.467407 1.784505 5.847075 5.851081 5.882699 5.884979 5.909042 5.949348 7.605848 8.800420 8.934465 22.220840 22.279476 22.499811 22.511448 22.529978 22.539521 22.607727 22.611011 22.634105 22.666086 22.747596 22.751220 41.554224 217.653445 217.838213 137.016818 137.016862 29.115187 15.956264 15.955810 15.954946 15.957030 15.956876 15.954878 15.954235 15.955273 15.955476 15.956217 15.954673 15.956234 21.398319 21.398526 20.478392 20.478499 20.497861 20.498575 20.497992 20.498949 2.545063 1.857227 1.941283 1.865567 2.235213 1.352860 1.737574 1.642955 2.123044 1.762015 1.719258 1.683694 1.568537 1.645350 1.502295 1.415644 1.223831 1.499004 1.428194 1.880726 1.534833 1.534254 1.202918 1.191623 1.629650 1.399169 1.462395 1.618935 1.372410 1.398044 1.546803 1.693821 2.131530 2.163004 1.590061 1.530962 1.534319 1.154774 1.358140 1.832269 1.692573 2.024623 1.568163 1.614929 1.437753 1.638316 2.175546 2.873571 0.706584 0.452596 0.570235 1.821055 1.698367 1.840756 1.546008 1.264712 1.227676 1.168054 1.270742 1.354464 1.423139 1.897736 1.349317 1.340050 0.952743 1.728923 1.260518 1.278891 1.325999 1.554369 1.356603 1.519044 1.504246 1.434177 1.669168 1.530513 1.549622 1.807221 1.359414 1.855356 1.788360 1.739688 1.745441 1.463099 1.728911 1.749666 1.758729 2.083361 1.958606 1.539317 1.794024 1.774345 1.675741 1.977328 1.960006 1.663549 1.054271 2.033556 1.938052 1.970989 2.310384 2.361366 2.427670 2.608794 2.189701 2.357878 2.325186 2.843736 2.804549 2.298362 2.740780 2.306406 2.919367 2.493521 2.918457 2.313959 3.119647 2.745889 2.462615 2.529528 2.690348 2.857389 2.812841 2.988204 2.917592 2.935061 2.929577 2.957689 2.971549 2.886541 3.085288 3.072323 2.959819 3.003883 2.889770 2.564075 2.860547 3.347081 2.883877 3.635523 2.836019 2.942254 2.898975 5.505577 16.517483 16.508199 16.513499 16.569071 16.580856 16.475962 4.952802 33.779417 34.537054 57.401765 57.407274 57.405533 57.403075 57.406176 57.406026 57.390301 57.392416 57.393727 57.398886 57.381963 57.381656 105.840232 561.878745 562.080938 1.455131425563D+03 PT1659.800S 2017-10-11T21:58:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br Cl Cl O C C C C C C C C C C C C H H H H H H H 0.065779 0.093208 0.078014 -0.276109 0.499468 0.359750 -0.380012 -0.358435 -0.033277 -0.166894 -0.377393 -0.394129 -0.258481 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0.07204 -0.37019 0.05923 -0.39074 -0.67327 0.56505 -0.42022 0.33710 -0.05363 -0.01745 -1.03073 1.63319 0.99501 -1.08286 -0.28443 -0.57379 -0.79738 0.00339 0.21718 -0.22160 0.50865 0.55025 -0.09041 -0.06825 -0.00769 0.25673 -0.02703 -0.03154 -0.06245 -0.22621 -0.41869 -0.49993 -0.30502 -0.46212 -0.38350 2.30898 0.11906 -1.96752 -1.14116 -1.63537 0.54615 0.23159 0.31966 -1.05966 -0.00139 -0.80415 0.03921 0.18006 0.31130 0.36447 0.15867 0.00371 0.00969 0.40134 -0.84197 -0.01113 0.99554 0.04118 0.21196 0.71775 -0.00942 -0.08949 -0.28738 -1.11314 -2.06617 0.26857 0.82843 -1.56154 3.09362 -0.46994 0.07462 -0.11857 -2.33163 -0.26929 -0.00228 0.00458 -0.00097 0.00491 0.00930 0.00937 -0.01876 -0.02421 0.01168 -0.04144 -0.07085 0.13926 -0.02730 -0.00273 -0.01265 0.00428 -0.00948 -0.00259 -0.00654 -0.04149 0.01881 -0.01840 -0.00452 -0.00258 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21519 0.78717 1.00902 1.28712 1.35505 0.23393 0.45164 0.54246 0.01033 0.02180 0.02184 0.74385 1.22399 0.97502 1.00950 1.09754 0.91564 1.80395 1.78096 1.80216 0.22679 0.22902 0.22763 0.94397 0.64629 0.91291 0.92888 0.53992 0.95461 0.74385 1.22399 0.97505 1.00950 1.09699 0.91966 1.78895 1.79578 1.80238 0.22815 0.22754 0.22755 0.75077 0.83844 0.91645 0.66794 0.79173 0.95817 1.13227 0.85940 0.94096 0.90511 0.96234 1.21819 1.26989 0.15738 0.39539 0.44324 1.17440 0.81400 0.77257 0.26996 0.78988 0.91989 0.83447 -0.12587 -0.12147 0.18745 1.17447 0.81402 0.77549 0.32191 0.78511 0.82001 0.92240 -0.07075 0.16111 -0.05627 1.17438 0.81391 0.72996 0.75292 0.92337 0.77497 0.86762 0.02870 -0.00858 0.25095 1.17432 0.81412 0.75154 0.51541 0.94049 0.89978 0.79631 0.14285 0.06635 0.25259 1.17442 0.81393 0.73761 0.68002 0.82670 0.87414 0.85462 -0.07467 -0.09648 0.22987 1.17438 0.81409 0.75568 0.51767 0.89425 0.94824 0.77322 -0.08432 0.15290 0.22022 1.17434 0.81412 0.75107 0.52443 0.93405 0.80735 0.88814 0.13229 0.22567 0.10893 1.17436 0.81411 0.75214 0.55135 0.89994 0.80338 0.92044 0.03975 0.22813 0.19723 1.17446 0.81401 0.73650 0.70230 0.80994 0.88665 0.84668 0.02678 -0.02567 0.26372 1.17443 0.81415 0.75692 0.52404 0.89857 0.77975 0.92167 -0.03739 0.22670 0.14202 1.17443 0.81417 0.75803 0.51757 0.91989 0.77536 0.90492 0.09258 0.19587 0.03874 1.17441 0.81419 0.75469 0.53338 0.92594 0.78829 0.89192 0.12487 0.21872 0.01949 0.50970 0.20782 0.51076 0.23233 0.51233 0.22021 0.51076 0.22646 0.51499 0.25182 0.51499 0.25077 0.51497 0.25073 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 Br Cl Cl O C C C C C C C C C C C C H H H H H H H 0.064441 0.037374 0.037109 -0.284163 0.484732 0.352515 -0.308197 -0.353750 -0.020159 -0.166324 -0.360400 -0.380838 -0.235366 -0.200864 -0.191561 -0.245913 0.282488 0.256907 0.267454 0.262775 0.233196 0.234240 0.234306 0.00000 -1.38387821e+00 -1.07104611e+00 -2.84186528e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5175 -2.7223 -0.7223 4.5062 -111.9253 -115.7342 -112.1328 0.5117 -0.8719 1.8367 1.3388 -2.4701 1.1313 0.5117 -0.8719 1.8367 -342.7875 -49.7069 -36.3174 -74.4504 -30.1463 -8.8970 -105.1822 -13.7845 -12.1881 -9.2520 -6649.6529 -1450.2290 -410.8791 -8.0315 -203.8493 -73.9447 -141.4617 -160.3601 -126.8359 -1424.5767 -1210.6163 -330.7325 -0.0795 -55.8325 -0.2174 0 -1469.291014 6.708E-9 1.064E-4 0.9953846,-1.8364613,0.8410767,0.3804067,-0.6482359,1.3655237 C01 [X(C12H7Br1Cl2O1)] -1.3838782 -1.0710461 -0.2841865 @ 0.000095819 -0.000008506 -0.000001470 0.000034017 -0.000083321 -0.000012515 0.000080484 0.000069361 0.000006821 -0.000303585 -0.000010596 -0.000004595 0.000298827 -0.000249982 -0.000074750 0.000274837 0.000102277 -0.000000156 -0.000167686 0.000199333 0.000034924 -0.000130024 0.000159224 0.000019859 0.000077854 -0.000181966 -0.000034894 0.000202506 -0.000112780 -0.000020014 -0.000005411 -0.000003245 0.000058578 -0.000160052 -0.000055661 -0.000041670 -0.000367322 0.000118559 0.000043017 -0.000056434 -0.000004457 0.000018383 0.000076441 0.000052249 0.000068259 0.000016155 -0.000024645 -0.000066059 -0.000005074 0.000004465 0.000021913 0.000006819 0.000020585 0.000008556 -0.000003990 -0.000000290 -0.000033204 0.000024431 0.000018420 0.000007979 0.000021847 -0.000005026 -0.000004412 -0.000004454 0.000000868 -0.000002184 -0.000006006 -0.000004867 0.000007635 310.93779999999987 AuxInfo=1/0/N:16,14,15,11,12,10,8,6,13,5,9,7,1,3,2,4/E:(2,3)(4,5)/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/rA:23BrClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s2s5;s5;s3s7;s8;s6;s6;s1s9s10;s11;s12;s14s15;s8;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000187682 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C12H7BrCl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.93779999999987 0 1 AuxInfo=1/0/N:16,14,15,11,12,10,8,6,13,5,9,7,1,3,2,4/E:(2,3)(4,5)/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/rA:23BrClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s2s5;s5;s3s7;s8;s6;s6;s1s9s10;s11;s12;s14s15;s8;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21051.inp" -scrdir="/scratch/" chk=000187682-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 000187682 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000395 0.000109 0.028099 0.008538 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.033332e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1166.0391758294 191 431 191 64 64 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 23 23 23 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 0 310.93779999999987 AuxInfo=1/0/N:16,14,15,11,12,10,8,6,13,5,9,7,1,3,2,4/E:(2,3)(4,5)/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/rA:23BrClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s2s5;s5;s3s7;s8;s6;s6;s1s9s10;s11;s12;s14s15;s8;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.745852 0.000000 3.362094 3.235132 0.000000 6.176982 2.932514 5.179705 0.000000 4.779316 2.775323 4.111759 1.400559 0.000000 7.069012 4.255665 6.460332 1.426300 2.458147 0.000000 4.265975 1.801010 2.785636 2.401394 1.418858 3.686895 0.000000 4.228176 4.095805 4.631085 2.478934 1.413987 2.974493 2.448259 0.000000 2.948983 2.808180 1.800688 3.707621 2.457949 4.889935 1.415679 2.830456 0.000000 2.899193 4.620847 4.113474 3.747914 2.444111 4.367142 2.820137 1.406919 2.446878 0.000000 7.126407 4.970117 6.843273 2.484770 3.035578 1.413096 4.230810 3.199232 5.248937 4.448333 0.000000 8.231960 5.138744 7.575333 2.405751 3.610497 1.409654 4.795950 4.080271 6.043938 5.483652 2.464238 0.000000 1.948021 4.120207 2.803177 4.229288 2.831922 5.160776 2.448509 2.446472 1.416115 1.411037 5.334868 6.328363 0.000000 8.347912 6.314203 8.246025 3.755177 4.412525 2.431358 5.641246 4.410969 6.639272 5.621063 1.412617 2.831461 6.626890 0.000000 9.305673 6.446547 8.859668 3.704997 4.825201 2.431337 6.074744 5.084944 7.281253 6.468923 2.834487 1.412926 7.446944 2.446938 0.000000 9.360470 6.954839 9.159203 4.233931 5.152330 2.811443 6.432582 5.224389 7.540626 6.530559 2.455618 2.453851 7.579358 1.414918 1.414579 0.000000 5.069253 4.950881 5.724136 2.740107 2.175642 2.710493 3.439417 1.093157 3.923521 2.171308 2.811350 3.642279 3.435834 3.784310 4.436350 4.497590 0.000000 2.977911 5.713841 4.972916 4.641948 3.434235 5.050109 3.913147 2.169946 3.435100 1.093036 4.984880 6.092078 2.169839 5.987843 6.934190 6.890687 2.499629 0.000000 6.430641 4.727760 6.231389 2.741297 2.841196 2.183381 3.848500 2.926441 4.690131 3.957361 1.094680 3.453599 4.731492 2.184911 3.928947 3.450436 2.783687 4.508174 0.000000 8.421399 5.018296 7.558361 2.592908 3.826462 2.165926 4.858038 4.436338 6.128733 5.791368 3.444558 1.093817 6.521437 3.924952 2.195656 3.455373 4.128091 6.455899 4.341684 0.000000 8.646146 7.022139 8.738169 4.647566 5.123652 3.423833 6.285540 4.986498 7.161107 6.043003 2.170495 3.926796 7.051410 1.095385 3.441072 2.181021 4.366647 6.302516 2.508418 5.020214 0.000000 10.234522 7.233977 9.746794 4.575219 5.745601 3.423494 6.966112 6.016967 8.194112 7.395079 3.929706 2.172002 8.378120 3.441161 1.095232 2.180813 5.343445 7.835219 5.024114 2.527687 4.348947 0.000000 10.322414 8.026911 10.226572 5.328457 6.229587 3.906354 7.514969 6.225210 8.600461 7.490247 3.446226 3.445440 8.586063 2.180628 2.180981 1.094911 5.433242 7.766204 4.354323 4.363724 2.513691 2.514621 0.000000 C12H7BrCl2O 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 0 310.93779999999987 AuxInfo=1/0/N:16,14,15,11,12,10,8,6,13,5,9,7,1,3,2,4/E:(2,3)(4,5)/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/rA:23BrClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s2s5;s5;s3s7;s8;s6;s6;s1s9s10;s11;s12;s14s15;s8;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.6246152 0.1564658 0.1303015 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= 6903 NPrTT= 34010 LenC2= 6090 LenP2D= 19836. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 4.57D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 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= 182 183 183 183 183 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1469.07886090968 -1469.10225496490 -0.023394055220 -1469.22130116971 -0.119046204814 -1468.91975710015 0.301544069567 -1469.26131151169 -0.341554411547 -1469.29006666362 -0.028755151930 -1469.29088017574 -0.000813512113 -1469.29093626379 -0.000056088048 -1469.29094068042 -0.000004416634 -1469.29094329824 -0.000002617821 -1469.29094334945 -0.000000051206 -1469.29094335898 -0.000000009528 -1469.29094335926 -0.000000000284 -1469.29094335932 -0.000000000060 -1469.29094335933 -0.000000000012 -1469.29094336 15 1.455131807388e+03 -5.790787260927e+03 1.700325334350e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=171783103. IVT= 130639 IEndB= 130639 NGot= 402653184 MDV= 234408930 LenX= 234408930 LenY= 234372008 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652759 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=171659697. 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.13D-14 1.39D-09 XBig12= 5.02D+02 1.37D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.13D-14 1.39D-09 XBig12= 8.07D+01 1.48D+00. 69 vectors produced by pass 2 Test12= 1.13D-14 1.39D-09 XBig12= 9.90D-01 1.51D-01. 69 vectors produced by pass 3 Test12= 1.13D-14 1.39D-09 XBig12= 1.52D-03 3.98D-03. 62 vectors produced by pass 4 Test12= 1.13D-14 1.39D-09 XBig12= 4.68D-07 5.95D-05. 14 vectors produced by pass 5 Test12= 1.13D-14 1.39D-09 XBig12= 5.84D-11 6.15D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.39D-09 XBig12= 9.84D-15 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 355 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.117 -6.169 156.636 -11.456 -7.754 92.213 439.749 -11.580 315.046 -33.395 -24.483 169.111 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1207.700S 2017-10-11T22:03:20.000+02:00 -100.72333 -100.71959 -18.82531 -10.00441 -9.99924 -9.99312 -9.98603 -9.98572 -9.94452 -9.94014 -9.92711 -9.92681 -9.92581 -9.92384 -9.92137 -9.20222 -9.19833 -7.02864 -7.02485 -7.01419 -7.01321 -7.01031 -7.00924 -1.00950 -0.85255 -0.80194 -0.79437 -0.78605 -0.76004 -0.70870 -0.69692 -0.68967 -0.67264 -0.59858 -0.57924 -0.56739 -0.54585 -0.51218 -0.47605 -0.47029 -0.44883 -0.43535 -0.42596 -0.41362 -0.41190 -0.39898 -0.39254 -0.38114 -0.36501 -0.35946 -0.35023 -0.33788 -0.32454 -0.31832 -0.31560 -0.29726 -0.29522 -0.27685 -0.27585 -0.25792 -0.24612 -0.23844 -0.23741 -0.21102 -0.08282 -0.07287 -0.06784 -0.05515 -0.04707 -0.02932 0.00541 0.04508 0.04733 0.05169 0.05820 0.06598 0.08128 0.09625 0.11452 0.12085 0.12649 0.13485 0.14198 0.14487 0.16066 0.19162 0.19876 0.20429 0.22180 0.22620 0.23539 0.24880 0.26093 0.27296 0.27824 0.29456 0.30245 0.31759 0.32297 0.32795 0.33359 0.33637 0.34246 0.34801 0.35128 0.35747 0.36126 0.37036 0.37389 0.37654 0.38223 0.38638 0.39772 0.39868 0.40362 0.41047 0.42384 0.43117 0.43415 0.45445 0.45707 0.46959 0.49178 0.50531 0.51456 0.52026 0.53186 0.57133 0.57535 0.58440 0.59975 0.60550 0.61914 0.63722 0.64800 0.66441 0.67799 0.69844 0.70469 0.71462 0.72544 0.75378 0.78257 0.82985 0.86624 0.88843 0.89324 0.90492 0.90544 0.92940 0.94126 0.96355 0.98799 1.00473 1.03433 1.04597 1.07142 1.10585 1.15612 1.16706 1.18166 1.22888 1.27932 1.30043 1.39370 1.46740 1.78449 5.84710 5.85106 5.88272 5.88499 5.90905 5.94931 7.60585 8.80042 8.93447 22.22085 22.27949 22.49982 22.51145 22.52999 22.53954 22.60774 22.61102 22.63412 22.66610 22.74761 22.75123 41.55422 217.65345 217.83822 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 Br Cl Cl O C C C C C C C C C C C C H H H H H H H 0.064412 0.037369 0.037100 -0.284163 0.484679 0.352579 -0.308196 -0.353697 -0.020127 -0.166323 -0.360379 -0.380948 -0.235336 -0.200912 -0.191563 -0.245893 0.282488 0.256901 0.267472 0.262797 0.233214 0.234239 0.234287 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 Br Cl Cl O C C C C C C C C C C C C 0.064412 0.037369 0.037100 -0.284163 0.484679 0.352579 -0.308196 -0.071209 -0.020127 0.090578 -0.092907 -0.118152 -0.235336 0.032302 0.042676 -0.011606 0.00000 1.30587814e+00 -1.19882459e+00 -2.82447826e-02 2.65117333e+02 -6.16946934e+00 1.56636160e+02 -1.14560890e+01 -7.75369283e+00 9.22132312e+01 -8.6313 -4.9936 -2.6215 -0.0025 -0.0022 -0.0011 20.0612 33.8623 51.6294 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0265 33.7743 51.6259 72.8994 115.5810 152.9806 173.7933 199.9502 217.1753 232.1349 270.9105 297.5502 322.4101 409.4666 412.1640 460.4253 482.9105 489.5306 502.8583 560.0121 604.6531 610.2013 652.6764 692.1791 716.3180 729.0687 760.0534 773.3004 808.8796 838.5330 894.7502 911.4792 943.2737 971.5172 987.4723 991.1770 1019.6525 1034.7447 1077.3724 1135.0264 1160.4541 1166.0878 1172.2668 1186.9465 1245.2868 1308.0444 1343.8646 1364.6817 1383.5731 1424.1242 1441.7715 1471.5484 1550.3313 1574.0430 1596.5484 1608.0852 3134.6092 3143.6797 3157.4071 3163.0890 3167.2436 3177.5225 3181.4274 6.3673 4.7443 7.0175 24.0748 6.6863 23.8630 7.7583 12.7360 12.2344 6.7409 10.0978 6.5511 11.4504 3.8362 4.4637 9.2916 7.0462 3.9328 4.5868 5.5774 7.1956 6.4813 7.1524 2.3396 5.7486 8.2592 2.1425 3.0812 1.4458 1.2464 7.3929 1.4253 1.3347 1.3627 6.2815 1.3048 2.1519 7.8640 1.5112 2.4687 1.5845 1.4617 1.1083 1.6468 3.6662 1.3599 5.1870 7.1590 8.7018 2.7817 2.2673 2.2521 8.1919 7.3592 6.3563 6.7104 1.0852 1.0891 1.0934 1.0884 1.0968 1.1003 1.0973 0.0015 0.0032 0.0110 0.0754 0.0526 0.3290 0.1381 0.3000 0.3400 0.2140 0.4366 0.3417 0.7013 0.3790 0.4468 1.1605 0.9681 0.5553 0.6834 1.0306 1.5500 1.4219 1.7951 0.6604 1.7379 2.5866 0.7292 1.0856 0.5574 0.5164 3.4871 0.6977 0.6997 0.7578 3.6088 0.7552 1.3182 4.9609 1.0335 1.8738 1.2572 1.1711 0.8974 1.3670 3.3497 1.3709 5.5192 7.8553 9.8144 3.3240 2.7768 2.8734 11.6007 10.7428 9.5459 10.2238 6.2826 6.3414 6.4226 6.4162 6.4827 6.5453 6.5437 1.1003 0.0629 0.1603 0.0420 1.2950 0.0478 0.1148 0.2783 0.3053 4.4151 3.3828 0.2674 4.0059 0.2321 0.8706 8.3356 11.1912 13.7794 0.8530 8.6866 4.3585 1.9380 13.2412 23.3564 6.4178 25.2252 105.0719 19.1578 35.1763 1.5764 81.4053 5.3094 0.2459 0.2695 3.2731 0.4200 12.8853 44.9834 12.2989 39.0744 73.1702 2.9184 6.5393 39.3326 346.4081 2.1780 31.2000 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