Gaussian 09 GINC-KIMIK2075 CBGUSER 000091648 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 463.2053999999998 0 1 AuxInfo=1/0/N:20,15,21,11,10,19,14,12,13,17,16,18,4,9,8,3,1,2,6,5,7/E:(8,9)(10,11)(17,18)(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/rA:22ClClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3H/rB:;;;;;;;;;s10;s1s10;s2s10;s3s11;s4s11;s5s13;s6s12;s7s16s17;s8s14;s15;s9s19s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3602.inp" -scrdir="/scratch/" chk=000091648.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000091648 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 3 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 6 7 8 9 10 10 10 11 11 12 13 14 15 16 17 19 20 20 12 13 14 15 16 17 18 19 21 11 12 13 14 15 17 16 19 20 18 18 21 21 22 1.7445 1.7441 1.7432 1.7314 1.743 1.7432 1.7433 1.7405 1.7312 1.4565 1.3955 1.3955 1.3949 1.395 1.3949 1.3951 1.3948 1.3949 1.3948 1.3949 1.3949 1.3951 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 10 10 14 1 1 10 2 2 10 3 3 11 4 4 11 5 5 13 6 6 12 7 7 16 8 8 14 15 15 21 9 9 19 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 12 13 13 14 15 15 10 17 17 10 16 16 11 19 19 11 20 20 13 18 18 12 18 18 16 17 17 14 21 21 21 22 22 19 20 20 120.0289 120.0596 119.9114 120.4507 119.5396 120.0097 119.564 120.3901 120.0459 119.5269 120.4263 120.0468 119.6348 120.3684 119.9968 122.3523 117.6585 119.9891 119.8808 120.1304 119.9888 119.9212 120.0804 119.9984 119.9806 120.0107 120.0087 120.4609 119.5346 120.0045 120.0022 119.9582 120.0396 122.7051 117.2972 119.9977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 13 11 11 13 13 11 11 12 12 10 10 15 15 10 10 14 14 1 1 10 10 2 2 10 10 3 3 11 11 4 4 11 11 5 5 13 13 6 6 12 12 8 8 14 14 15 15 22 22 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 19 19 19 19 20 20 20 20 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 14 15 14 15 1 17 1 17 2 16 2 16 3 19 3 19 4 20 4 20 6 18 6 18 5 18 5 18 8 21 8 21 21 22 21 22 7 17 7 17 7 16 7 16 9 20 9 20 9 19 9 19 -89.9424 89.9962 90.0365 -90.0249 -0.0478 179.9993 179.9733 0.0204 -0.0416 179.9906 179.9373 -0.0305 -0.0273 179.962 -179.9655 0.0237 0.0761 -179.9815 -179.9851 -0.0427 0.0824 -179.9438 -179.965 0.0087 -0.0171 -179.9559 179.9504 0.0115 -0.0622 179.9987 179.9487 0.0095 179.9735 -0.0253 0.0285 -179.9704 0.0407 -179.9211 179.9794 0.0176 -0.0158 179.946 -179.9895 -0.0277 0.0395 -179.9635 179.9792 -0.0237 -179.998 0.0047 0.0008 -179.9964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 62563 LenC2= 10225 LenP2D= 29532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.76D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01342 0.01892 0.01892 0.02149 0.02151 0.02153 0.02154 0.02155 0.02155 0.02155 0.02155 0.02155 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.15483 0.16003 0.24070 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25007 0.25095 0.25701 0.27788 0.31039 0.31104 0.31148 0.31166 0.31249 0.31547 0.32123 0.32468 0.35028 0.37439 0.42550 0.42667 0.42763 0.42779 0.46291 0.46389 0.46452 0.46462 0.46468 0.46478 0.46733 0.50652 RFO step: Lambda=-6.14097185D-06. 1 2 0.00081420 0.00000068 0.00000035 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.40596 3.40595 3.40948 3.41951 3.39556 3.39556 3.39405 3.39682 3.40714 2.82797 2.67480 2.67480 2.67960 2.67438 2.67016 2.67016 2.67412 2.65493 2.67501 2.67502 2.67302 2.65947 2.06427 2.11139 2.11141 2.06039 2.11570 2.12200 2.04548 2.07018 2.09281 2.12019 2.07019 2.09281 2.12018 2.06586 2.08965 2.12767 2.08565 2.06082 2.13671 2.10175 2.09597 2.08547 2.10173 2.09599 2.08546 2.09424 2.09426 2.09469 2.10828 2.10418 2.07072 2.07414 2.10912 2.09993 2.10889 2.06265 2.11164 -1.57264 1.56903 1.57275 -1.56877 0.00493 -3.13835 -3.14035 -0.00044 -0.00498 3.13837 3.14030 0.00047 -0.00001 -3.14157 3.14151 -0.00005 -0.00001 3.14151 -3.14154 -0.00002 -0.00168 3.13996 -3.14157 0.00008 0.00174 -3.13994 3.14155 -0.00013 0.00005 -3.14148 -3.14157 0.00008 3.14157 -0.00003 0.00005 -3.14156 -0.00014 3.14126 3.14153 -0.00025 0.00014 -3.14127 -3.14151 0.00027 0.00002 -3.14158 3.14155 -0.00005 3.14157 -0.00002 -0.00001 3.14159 -0.00007 -0.00007 -0.00001 0.00051 -0.00048 -0.00048 -0.00037 -0.00074 0.00008 -0.00078 0.00002 0.00002 0.00007 -0.00029 -0.00037 -0.00037 -0.00033 -0.00012 -0.00002 -0.00003 -0.00016 0.00002 -0.00011 0.00009 0.00009 -0.00018 0.00014 0.00008 -0.00022 0.00001 -0.00013 0.00012 0.00001 -0.00013 0.00012 0.00001 -0.00018 0.00016 -0.00003 -0.00025 0.00028 -0.00011 0.00013 -0.00002 -0.00010 0.00012 -0.00002 0.00001 0.00000 -0.00001 -0.00006 0.00016 -0.00011 -0.00027 0.00011 0.00016 0.00013 -0.00029 0.00016 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00093 0.00094 0.00114 0.00180 0.00035 0.00035 0.00046 0.00016 0.00124 -0.00083 -0.00024 -0.00024 -0.00008 -0.00035 -0.00037 -0.00038 -0.00028 -0.00031 -0.00029 -0.00029 -0.00038 -0.00010 -0.00023 0.00026 0.00025 -0.00051 0.00021 0.00053 -0.00074 -0.00042 0.00005 0.00037 -0.00041 0.00004 0.00037 -0.00046 0.00004 0.00042 -0.00066 -0.00032 0.00099 0.00022 -0.00010 -0.00012 0.00020 -0.00008 -0.00012 0.00000 0.00000 0.00001 0.00026 0.00011 -0.00037 -0.00091 0.00044 0.00047 -0.00037 -0.00024 0.00061 0.00006 0.00007 -0.00011 -0.00010 -0.00019 -0.00012 -0.00003 0.00004 0.00016 0.00014 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00005 0.00001 -0.00004 -0.00001 0.00004 -0.00008 -0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00003 0.00003 -0.00004 -0.00001 -0.00001 0.00001 0.00007 0.00005 0.00003 0.00001 0.00001 0.00000 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00055 -0.00055 -0.00046 0.00100 -0.00168 -0.00168 -0.00136 -0.00243 -0.00016 -0.00161 0.00029 0.00029 0.00029 -0.00038 -0.00057 -0.00057 -0.00056 -0.00002 0.00022 0.00020 -0.00006 0.00017 -0.00019 0.00028 0.00026 -0.00054 0.00055 0.00011 -0.00067 0.00027 -0.00063 0.00036 0.00026 -0.00063 0.00037 0.00031 -0.00082 0.00051 0.00014 -0.00092 0.00078 -0.00061 0.00066 -0.00006 -0.00057 0.00062 -0.00005 0.00006 0.00002 -0.00009 -0.00040 0.00073 -0.00033 -0.00072 0.00022 0.00050 0.00071 -0.00114 0.00043 0.00017 0.00010 -0.00011 -0.00019 -0.00045 -0.00059 -0.00017 -0.00031 0.00056 0.00053 0.00028 0.00025 -0.00001 -0.00003 0.00006 0.00004 -0.00004 0.00013 -0.00011 0.00006 0.00013 0.00000 0.00027 0.00013 -0.00021 -0.00005 -0.00018 -0.00002 0.00002 -0.00013 0.00003 -0.00011 0.00008 0.00008 -0.00009 -0.00008 0.00006 0.00000 -0.00010 -0.00016 -0.00009 -0.00002 0.00005 0.00011 -0.00007 -0.00006 0.00008 0.00008 0.00002 0.00001 0.00001 0.00001 0.00038 0.00039 0.00069 0.00280 -0.00133 -0.00133 -0.00090 -0.00228 0.00107 -0.00244 0.00005 0.00005 0.00021 -0.00073 -0.00094 -0.00095 -0.00084 -0.00034 -0.00007 -0.00009 -0.00044 0.00007 -0.00043 0.00054 0.00051 -0.00104 0.00076 0.00065 -0.00140 -0.00015 -0.00058 0.00073 -0.00015 -0.00059 0.00074 -0.00015 -0.00079 0.00093 -0.00052 -0.00124 0.00177 -0.00039 0.00056 -0.00018 -0.00037 0.00053 -0.00017 0.00006 0.00002 -0.00008 -0.00014 0.00084 -0.00070 -0.00163 0.00066 0.00097 0.00035 -0.00138 0.00104 0.00023 0.00017 -0.00022 -0.00029 -0.00065 -0.00071 -0.00020 -0.00026 0.00072 0.00067 0.00027 0.00023 0.00001 -0.00002 0.00007 0.00004 -0.00004 0.00008 -0.00010 0.00002 0.00012 0.00003 0.00019 0.00010 -0.00021 -0.00007 -0.00016 -0.00002 0.00001 -0.00010 0.00003 -0.00008 0.00006 0.00007 -0.00005 -0.00005 0.00003 -0.00001 -0.00011 -0.00015 -0.00002 0.00002 0.00008 0.00011 -0.00006 -0.00006 0.00005 0.00005 0.00002 0.00002 0.00001 0.00001 3.40634 3.40634 3.41017 3.42231 3.39423 3.39423 3.39314 3.39454 3.40821 2.82552 2.67485 2.67485 2.67981 2.67366 2.66922 2.66921 2.67328 2.65459 2.67494 2.67493 2.67258 2.65954 2.06385 2.11192 2.11192 2.05934 2.11646 2.12265 2.04408 2.07004 2.09223 2.12092 2.07004 2.09222 2.12092 2.06571 2.08887 2.12861 2.08512 2.05958 2.13848 2.10136 2.09653 2.08529 2.10137 2.09653 2.08529 2.09430 2.09428 2.09461 2.10815 2.10502 2.07002 2.07250 2.10978 2.10090 2.10924 2.06127 2.11268 -1.57240 1.56920 1.57253 -1.56906 0.00428 -3.13906 -3.14055 -0.00071 -0.00426 3.13905 3.14057 0.00070 0.00000 -3.14159 3.14158 -0.00001 -0.00005 -3.14159 3.14155 0.00001 -0.00156 3.14000 -3.14138 0.00018 0.00153 -3.14001 3.14139 -0.00015 0.00006 -3.14159 -3.14154 0.00000 -3.14155 0.00004 -0.00001 3.14158 -0.00012 3.14125 3.14142 -0.00040 0.00012 -3.14124 -3.14143 0.00039 -0.00004 3.14154 -3.14158 0.00000 3.14159 0.00000 0.00000 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000782 0.000172 0.004034 0.000814 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.992682e-06 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 1 2 3 4 5 6 7 8 9 10 10 10 11 11 12 13 14 15 16 17 19 20 20 12 13 14 15 16 17 18 19 21 11 12 13 14 15 17 16 19 20 18 18 21 21 22 1.8024 1.8024 1.8042 1.8095 1.7969 1.7969 1.7961 1.7975 1.803 1.4965 1.4154 1.4154 1.418 1.4152 1.413 1.413 1.4151 1.4049 1.4156 1.4156 1.4145 1.4073 1.0924 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001 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 11 11 12 10 10 14 1 1 10 2 2 10 3 3 11 4 4 11 5 5 13 6 6 12 7 7 16 8 8 14 15 15 21 9 9 19 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 12 13 13 14 15 15 10 17 17 10 16 16 11 19 19 11 20 20 13 18 18 12 18 18 16 17 17 14 21 21 21 22 22 19 20 20 120.9735 120.9747 118.0515 121.2208 121.5816 117.1975 118.6128 119.9093 121.4778 118.6133 119.9092 121.4774 118.3649 119.7284 121.9068 119.4988 118.0765 122.4246 120.4215 120.09 119.4885 120.4204 120.0915 119.4881 119.9909 119.9924 120.0167 120.7958 120.5607 118.6435 118.8392 120.8434 120.3173 120.8306 118.1811 120.9883 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002 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 12 12 13 13 11 11 13 13 11 11 12 12 10 10 15 15 10 10 14 14 1 1 10 10 2 2 10 10 3 3 11 11 4 4 11 11 5 5 13 13 6 6 12 12 8 8 14 14 15 15 22 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 19 19 19 19 20 20 20 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 14 15 14 15 1 17 1 17 2 16 2 16 3 19 3 19 4 20 4 20 6 18 6 18 5 18 5 18 8 21 8 21 21 22 21 22 7 17 7 17 7 16 7 16 9 20 9 20 9 19 9 -90.1054 89.8985 90.112 -89.884 0.2825 -179.8141 -179.9288 -0.0253 -0.2855 179.8156 179.9258 0.0268 -0.0007 -179.9989 179.9955 -0.0027 -0.0006 -180.0047 180.0032 -0.0009 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AuxInfo=1/0/N:20,15,21,11,10,19,14,12,13,17,16,18,4,9,8,3,1,2,6,5,7/E:(8,9)(10,11)(17,18)(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/rA:22ClClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3H/rB:;;;;;;;;;s10;s1s10;s2s10;s3s11;s4s11;s5s13;s6s12;s7s16s17;s8s14;s15;s9s19s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.535905 0.000000 4.074048 4.074207 0.000000 4.104650 4.104278 5.558238 0.000000 6.418401 3.221564 5.868135 5.902420 0.000000 3.221539 6.418405 5.868005 5.902681 5.566840 0.000000 5.566039 5.566005 6.579927 6.618255 3.214201 3.214289 0.000000 5.869134 5.869312 3.230147 6.420117 8.549658 8.549513 9.609437 0.000000 6.569656 6.569520 5.587144 5.508161 9.592049 9.592124 10.786795 3.252483 0.000000 2.774057 2.774059 3.066322 3.104516 4.119995 4.119988 4.645047 5.332905 6.141910 0.000000 3.063380 3.063416 2.774301 2.792710 5.320283 5.320251 6.141538 4.131176 4.645482 1.496495 0.000000 1.802358 4.084754 3.652199 3.689802 4.616075 2.792191 4.100306 6.089501 6.976724 1.415443 2.534405 0.000000 4.084754 1.802354 3.652300 3.689590 2.792207 4.616084 4.100293 6.089586 6.976661 1.415442 2.534418 2.427196 0.000000 3.649358 3.649481 1.804219 4.095356 6.083038 6.082947 6.984869 2.799662 4.109273 2.539686 1.417982 3.421979 3.422043 0.000000 3.652365 3.652205 4.079180 1.809527 6.083326 6.083413 6.985276 4.610854 4.071236 2.541785 1.415223 3.423303 3.423210 2.418254 0.000000 4.621567 2.790112 4.601182 4.639723 1.796850 4.108375 2.787706 7.351367 8.373420 2.467522 3.838926 2.819229 1.412989 4.702224 4.702921 0.000000 2.790115 4.621570 4.601120 4.639875 4.108361 1.796852 2.787732 7.351306 8.373471 2.467525 3.838917 1.412986 2.819236 4.702184 4.702981 2.452022 0.000000 4.106122 4.106115 5.007399 5.047191 2.789788 2.789815 1.796053 7.906762 8.990784 2.848994 4.345486 2.443251 2.443253 5.225053 5.225728 1.415553 1.415560 0.000000 4.599546 4.599639 2.791020 4.622650 7.345642 7.345565 8.384072 1.797517 2.804576 3.848192 2.476737 4.704266 4.704309 1.415083 2.813337 6.043982 6.043954 6.612303 0.000000 4.597182 4.596956 4.621838 2.764278 7.338307 7.338438 8.375828 4.111831 2.761873 3.843328 2.471614 4.698538 4.698425 2.817640 1.404927 6.036872 6.036954 6.604753 2.455861 0.000000 4.992948 4.992852 4.100347 4.077008 7.884531 7.884576 8.984371 2.795972 1.802981 4.339339 2.842844 5.211105 5.211058 2.433574 2.421120 6.595653 6.595689 7.188322 1.414503 1.407332 0.000000 5.332087 5.331757 5.714199 2.892630 8.040119 8.040329 9.093768 4.969866 2.883578 4.718425 3.459264 5.510025 5.509864 3.910006 2.177325 6.801714 6.801834 7.362888 3.444802 1.092366 2.173912 0.000000 0.2554962 0.0959786 0.0904774 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= 255 255 255 258 258 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 13530 NPrTT= 62563 LenC2= 10072 LenP2D= 29068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.32D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 251 251 255 255 255 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -4596.73619383862 -4596.74558442763 -0.009390589004 -4596.82552035382 -0.079935926194 -4596.75978679906 0.065733554757 -4596.96406196037 -0.204275161310 -4596.98313908158 -0.019077121211 -4596.98553821414 -0.002399132554 -4596.98577516264 -0.000236948500 -4596.98578904637 -0.000013883734 -4596.98578942084 -0.000000374470 -4596.98627926126 -0.000489840421 -4596.98628603369 -0.000006772424 -4596.98628565797 0.000000375721 -4596.98628612057 -0.000000462605 -4596.98628612733 -0.000000006759 -4596.98628612843 -0.000000001095 -4596.98628612846 -0.000000000033 -4596.98628612860 -0.000000000141 -4596.98628612846 0.000000000137 -4596.98628613 19 4.584756754345e+03 -1.715306605451e+04 4.844406717235e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 263970 IEndB= 263970 NGot= 402653184 MDV= 402486795 LenX= 402486795 LenY= 402405698 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.05347266e-01 -1.25416728e-03 -3.81182405e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 -0.013789174 0.022152396 -0.000887927 -0.013826243 -0.022372912 -0.000885065 0.012400214 0.000009239 0.023754784 0.021627525 -0.000018428 -0.027701755 0.013965995 -0.023176019 0.000973731 0.013826882 0.023135358 0.000948335 0.025748146 0.000028786 0.001788018 -0.016760048 0.000037409 0.024562827 -0.034230614 0.000001974 -0.001271250 0.001919592 -0.000012119 0.001687233 0.005171651 0.000046028 -0.003692594 0.007987151 -0.010937546 0.000297416 0.008030704 0.011233319 0.000364782 -0.008738680 0.000008190 -0.013510207 -0.026286692 -0.000067240 0.016114254 -0.003513559 0.000337818 -0.000276835 -0.003166138 -0.000339583 -0.000271671 -0.004894840 -0.000034473 -0.000261454 -0.002082630 -0.000065119 -0.000276688 -0.002075810 0.000017537 -0.009754439 0.020796272 0.000015269 -0.009043971 -0.002109704 0.000000116 -0.002657523 0.034230614 0.012197111 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -4597.00706351339 -4597.00710506077 -0.000041547383 -4597.00709597427 0.000009086496 -4597.00711771806 -0.000021743787 -4597.00711852749 -0.000000809432 -4597.00711861039 -0.000000082895 -4597.00711861350 -0.000000003111 -4597.00711861429 -0.000000000789 -4597.00711861444 -0.000000000156 -4597.00711861447 -0.000000000023 -4597.00711861 10 4.583204713392e+03 -1.700946140696e+04 4.773511940997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 263970 IEndB= 263970 NGot= 402653184 MDV= 402486795 LenX= 402486795 LenY= 402405698 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.742923 -100.741846 -100.741845 -100.741501 -100.741501 -100.740592 -100.738702 -100.738637 -100.737897 -10.022928 -10.019524 -10.019492 -10.018853 -10.018851 -10.018274 -10.015842 -10.015003 -10.012200 -9.988534 -9.985155 -9.964328 -9.221707 -9.220681 -9.220670 -9.220294 -9.220279 -9.219427 -9.217507 -9.217456 -9.216806 -7.048333 -7.047048 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0.179881 0.203708 0.208788 0.226330 0.229902 0.237832 0.238649 0.255340 0.287963 0.296073 0.296935 0.303062 0.312730 0.316763 0.318623 0.329228 0.333518 0.335799 0.344040 0.344891 0.348831 0.348837 0.363740 0.370049 0.376567 0.379742 0.390273 0.396171 0.399603 0.429656 0.439908 0.440085 0.447933 0.471680 0.474185 0.479638 0.481137 0.489902 0.494741 0.530750 0.535455 0.539327 0.546950 0.586059 0.586419 0.597927 0.607738 0.615134 0.626224 0.629009 0.637404 0.643071 0.650365 0.657353 0.660819 0.677211 0.689421 0.696664 0.700958 0.714600 0.717541 0.730940 0.731764 0.741883 0.748382 0.766276 0.771243 0.777218 0.783671 0.807119 0.818792 0.865450 0.867011 0.896240 0.897065 0.909086 0.914605 0.940900 0.944361 0.957779 0.984772 1.001662 1.012382 1.020970 1.125374 1.137989 1.146244 1.160602 1.181020 1.205329 1.224898 1.230710 1.296196 1.336107 5.802132 5.811617 5.818379 5.823774 5.832915 5.838454 5.842718 5.850519 5.852871 5.859337 5.859526 5.866222 5.867049 5.869557 5.876138 5.877404 5.881387 5.884919 5.884944 5.887338 5.892451 5.896541 5.897510 5.909375 5.950500 5.971265 5.985223 8.618655 8.666984 8.784694 8.822990 8.833175 8.871701 8.916986 8.925985 8.942498 22.157677 22.364789 22.499291 22.502138 22.521244 22.552158 22.621126 22.621655 22.627479 22.636464 22.747873 22.759138 217.500668 217.557754 217.688911 217.733278 217.745595 217.784394 217.839167 217.843444 217.856743 137.016823 137.016797 137.016808 137.016802 137.016839 137.016804 137.016832 137.016846 137.016825 15.955427 15.954058 15.956230 15.954782 15.954914 15.955020 15.955743 15.955239 15.955039 15.953415 15.953446 15.953519 21.398444 21.398457 21.398420 21.398466 21.398426 21.398421 21.398371 21.398430 21.398304 20.478297 20.478576 20.478588 20.478302 20.478317 20.478625 20.478414 20.478537 20.478834 20.498101 20.497933 20.497980 20.498870 20.498149 20.498156 20.498458 20.498476 20.497914 20.498812 20.498827 20.498435 20.497959 20.498153 20.497811 20.498428 20.498808 20.498016 1.804922 1.879292 2.379093 2.288775 2.437487 2.581318 2.901725 2.938601 3.018449 2.681446 2.627121 2.245658 2.307265 2.518255 2.361046 1.994190 1.874970 2.093409 2.003137 1.353316 1.784232 1.384363 2.051818 2.321917 2.195925 1.968460 2.187625 2.042904 1.181856 1.228057 2.193343 2.128154 2.013296 2.002166 1.584448 1.671813 1.742796 1.766952 2.235915 2.303473 2.255186 2.273984 2.346416 2.334956 2.430096 2.427542 2.416135 2.561458 2.270876 2.274657 2.609202 2.649843 1.915767 2.008601 2.037987 2.040934 2.754951 1.904978 1.727813 1.831166 2.660993 1.754107 2.776517 2.862750 2.977649 2.860856 3.108691 3.003713 2.921095 2.119150 2.086567 1.548153 1.415249 1.460047 1.733040 1.179092 1.268213 1.730862 1.730735 1.807407 1.440695 1.380998 1.539650 1.737276 1.745475 1.631317 2.176874 2.202120 1.472103 2.000402 2.294849 2.171642 2.674821 2.390962 1.959200 1.863778 1.617263 1.660577 2.444596 2.297810 1.836653 1.583030 1.754950 1.847015 2.130078 1.668387 2.172188 2.157604 2.521207 2.393952 2.423899 3.399695 2.471992 2.523851 2.913571 2.835358 2.217739 3.225933 2.303009 3.038549 3.001739 3.059379 3.149473 3.117565 3.154111 3.146434 3.179420 3.120989 3.126824 3.109310 3.218425 3.258859 2.995621 3.217177 3.156921 2.854170 3.115855 3.000834 3.026602 2.777631 2.889358 2.964901 2.744317 2.999186 2.887037 3.115587 2.718923 3.103451 3.216425 3.046238 3.133491 3.076992 3.083824 3.083527 3.049972 3.296809 3.114734 3.058190 3.009141 3.093472 3.926617 3.673065 3.717880 3.817138 3.245602 3.929687 4.194761 3.973355 4.360979 3.639655 16.523098 16.520145 16.522586 16.518387 16.516385 16.526470 16.573805 16.514355 16.569063 16.518312 16.537808 16.520995 16.522445 16.557758 16.517129 16.531992 16.530072 16.580567 16.548019 16.563381 16.578479 16.569460 16.580015 16.531033 16.515476 16.511383 16.493793 34.784019 34.810923 34.864881 34.890834 34.894228 34.908392 34.943068 34.931908 34.927397 57.407126 57.403231 57.407381 57.408151 57.407655 57.406927 57.396031 57.399788 57.398386 57.392099 57.383480 57.391665 561.734158 561.794279 561.940552 561.985654 562.001436 562.043292 562.104580 562.106293 562.123339 4.583204713392D+03 PT1529.400S 2017-06-19T00:09:16.000+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 Cl Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C H 0.080285 0.080573 0.070141 0.044400 0.083867 0.083718 0.096108 0.072440 0.062107 0.660415 0.577972 -0.373844 -0.374390 -0.278228 -0.356736 -0.103091 -0.102948 -0.137919 -0.096184 -0.214673 -0.161069 0.287056 0.00000 -100.74059 -100.73870 -100.73864 -100.73790 -10.02293 -10.01952 -10.01949 -10.01885 -10.01885 -10.01827 -10.01584 -10.01500 -10.01220 -9.98853 -9.98516 -9.96433 -9.22171 -9.22068 -9.22067 -9.22029 -9.22028 -9.21943 -9.21751 -9.21746 -9.21681 -7.04833 -7.04705 -7.04705 -7.04691 -7.04691 -7.04575 -7.04404 -7.04384 -7.04289 -7.03361 -7.03262 -7.03261 -7.03256 -7.03214 -7.03214 -7.03177 -7.03177 -7.03140 -7.03119 -7.03119 -7.03054 -7.02941 -7.02933 -7.02875 -7.02865 -7.02841 -7.02820 -0.89541 -0.88102 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7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 9 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74385 1.22398 0.97518 1.00924 1.09763 0.92517 1.79794 1.78671 1.80236 0.22730 0.22836 0.22732 0.86677 0.72167 0.91837 0.82003 0.63201 0.94630 0.74385 1.22398 0.97518 1.00924 1.09763 0.92517 1.79795 1.78670 1.80236 0.22730 0.22836 0.22732 0.86682 0.72159 0.91840 0.82010 0.63190 0.94634 0.74385 1.22398 0.97517 1.00929 1.09721 0.92657 1.79941 1.80234 1.78526 0.22718 0.22733 0.22851 0.88545 0.91804 0.70275 0.85030 0.94731 0.61018 0.74385 1.22400 0.97500 1.00960 1.09392 0.93101 1.79716 1.80245 1.78759 0.22743 0.22743 0.22834 0.85544 0.91825 0.73220 0.82957 0.95576 0.65675 0.74386 1.22398 0.97517 1.00935 1.09936 0.91668 1.79840 1.78609 1.80245 0.22725 0.22846 0.22750 0.87315 0.71355 0.91788 0.82138 0.61762 0.95400 0.74386 1.22398 0.97517 1.00935 1.09936 0.91668 1.79841 1.78608 1.80246 0.22725 0.22846 0.22750 0.87321 0.71346 0.91791 0.82146 0.61751 0.95404 0.74386 1.22398 0.97516 1.00940 1.09989 0.91489 1.78016 1.80449 1.80227 0.22904 0.22662 0.22751 0.63669 0.95233 0.91554 0.51449 0.92031 0.95067 0.74385 1.22398 0.97513 1.00939 1.09880 0.91612 1.79653 1.80249 1.78796 0.22745 0.22751 0.22827 0.84866 0.91810 0.73774 0.79369 0.95580 0.65161 0.74385 1.22399 0.97498 1.00974 1.09637 0.92080 1.78094 1.80247 1.80370 0.22891 0.22760 0.22685 0.64709 0.91690 0.94012 0.53013 0.96136 0.93592 1.17429 0.81382 0.74718 0.36934 0.89698 0.89217 0.82400 -0.13337 -0.40445 0.22997 1.17429 0.81383 0.74610 0.38167 0.89289 0.82835 0.89331 -0.13588 0.23939 -0.35817 1.17442 0.81380 0.73377 0.74892 0.88592 0.81848 0.84765 0.02102 0.02106 0.24060 1.17442 0.81380 0.73377 0.74893 0.88595 0.81844 0.84766 0.02104 0.02104 0.24060 1.17444 0.81379 0.73536 0.74669 0.89721 0.84228 0.80614 -0.04115 0.24199 0.01009 1.17446 0.81380 0.74040 0.74009 0.89520 0.83177 0.81548 0.06623 0.24628 -0.03277 1.17438 0.81393 0.73267 0.67322 0.88841 0.81592 0.86085 -0.05284 -0.05812 0.23600 1.17438 0.81393 0.73267 0.67323 0.88843 0.81589 0.86087 -0.05284 -0.05810 0.23600 1.17440 0.81392 0.73221 0.71861 0.78537 0.92044 0.85253 -0.03527 -0.08386 0.23381 1.17438 0.81393 0.73233 0.68135 0.87661 0.86157 0.82718 -0.04967 0.23796 -0.06921 1.17433 0.81403 0.75137 0.50843 0.89775 0.79088 0.94203 0.01096 0.20893 0.13293 1.17444 0.81393 0.74063 0.69627 0.78005 0.83566 0.93266 -0.03514 0.24099 -0.07323 0.50479 0.20443 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 Cl Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C H 0.049799 0.049798 0.039854 0.004275 0.063858 0.063857 0.072703 0.056919 0.028281 0.590055 0.524224 -0.305646 -0.305657 -0.226833 -0.290939 -0.084419 -0.084431 -0.112142 -0.086430 -0.231648 -0.106255 0.290777 0.00000 -2.13166684e-01 -3.57322552e-04 -3.89408757e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5418 -0.0009 -0.9898 1.1284 -181.7368 -182.4320 -179.5124 0.0038 4.6489 0.0028 -0.5098 -1.2050 1.7147 0.0038 4.6489 0.0028 -31.4170 -0.0295 -35.3909 -12.4465 -0.0240 -26.1099 -22.8314 -0.0169 -9.7525 -0.0103 -10161.8017 -2590.8119 -1955.5492 -0.2723 139.7754 -0.3150 0.0767 100.9928 0.2488 -2134.4536 -1990.2671 -795.2497 0.0929 29.7579 -0.0861 0 -4597.0071186 9.653E-9 3.415E-4 -0.3789872,-0.8958573,1.2748445,0.0028553,3.4563311,0.0020801 C01 [X(C12H1Cl9)] -0.2131667 -0.0003573 -0.3894088 @ 0.000069251 -0.000037856 -0.000003322 0.000068032 0.000036871 -0.000005024 -0.000045937 0.000001132 0.000020137 0.000220259 0.000001309 -0.000464827 -0.000300588 0.000380599 -0.000027888 -0.000296883 -0.000383379 -0.000027188 -0.000369565 0.000002675 -0.000038845 0.000476109 0.000000308 -0.000561640 -0.000068249 -0.000000284 -0.000120753 -0.001033398 0.000002348 -0.000128620 0.001040459 -0.000005378 -0.000191759 0.000426064 -0.000072762 0.000027751 0.000428552 0.000073243 0.000034517 -0.000463472 0.000001940 -0.000240742 -0.000445682 -0.000002732 0.001156605 -0.000015434 -0.000443725 -0.000008647 -0.000013257 0.000440970 -0.000005130 0.000265637 0.000003952 0.000013027 -0.000316599 -0.000004173 0.000646530 -0.000191006 0.000001991 -0.000615522 0.000500702 0.000002751 0.000440394 0.000065005 0.000000198 0.000100947 463.2053999999998 AuxInfo=1/0/N:20,15,21,11,10,19,14,12,13,17,16,18,4,9,8,3,1,2,6,5,7/E:(8,9)(10,11)(17,18)(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/rA:22ClClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3H/rB:;;;;;;;;;s10;s1s10;s2s10;s3s11;s4s11;s5s13;s6s12;s7s16s17;s8s14;s15;s9s19s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000091648 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12HCl9)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 463.2053999999998 0 1 AuxInfo=1/0/N:20,15,21,11,10,19,14,12,13,17,16,18,4,9,8,3,1,2,6,5,7/E:(8,9)(10,11)(17,18)(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/rA:22ClClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3H/rB:;;;;;;;;;s10;s1s10;s2s10;s3s11;s4s11;s5s13;s6s12;s7s16s17;s8s14;s15;s9s19s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5590.inp" -scrdir="/scratch/" chk=000091648-Freq.chk nprocshared=8 mem=31GB #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 000091648 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 3 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001150 0.000350 0.006896 0.001869 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.214930e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3055.7377777449 284 616 284 113 113 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 463.2053999999998 AuxInfo=1/0/N:20,15,21,11,10,19,14,12,13,17,16,18,4,9,8,3,1,2,6,5,7/E:(8,9)(10,11)(17,18)(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/rA:22ClClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3H/rB:;;;;;;;;;s10;s1s10;s2s10;s3s11;s4s11;s5s13;s6s12;s7s16s17;s8s14;s15;s9s19s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.535904 0.000000 4.074048 4.074207 0.000000 4.104650 4.104278 5.558238 0.000000 6.418400 3.221564 5.868135 5.902420 0.000000 3.221540 6.418404 5.868004 5.902681 5.566839 0.000000 5.566039 5.566004 6.579927 6.618254 3.214201 3.214289 0.000000 5.869134 5.869312 3.230147 6.420117 8.549659 8.549513 9.609437 0.000000 6.569655 6.569520 5.587144 5.508161 9.592049 9.592124 10.786795 3.252483 0.000000 2.774057 2.774058 3.066322 3.104516 4.119994 4.119988 4.645046 5.332905 6.141910 0.000000 3.063380 3.063415 2.774301 2.792711 5.320282 5.320251 6.141537 4.131176 4.645483 1.496496 0.000000 1.802358 4.084753 3.652198 3.689802 4.616074 2.792192 4.100306 6.089501 6.976724 1.415442 2.534405 0.000000 4.084753 1.802353 3.652300 3.689589 2.792207 4.616083 4.100293 6.089586 6.976661 1.415441 2.534418 2.427196 0.000000 3.649358 3.649480 1.804219 4.095356 6.083038 6.082947 6.984868 2.799662 4.109274 2.539686 1.417982 3.421978 3.422043 0.000000 3.652365 3.652205 4.079181 1.809527 6.083326 6.083414 6.985276 4.610854 4.071236 2.541786 1.415224 3.423303 3.423210 2.418254 0.000000 4.621567 2.790111 4.601182 4.639723 1.796850 4.108375 2.787706 7.351366 8.373419 2.467521 3.838925 2.819229 1.412988 4.702223 4.702921 0.000000 2.790115 4.621570 4.601121 4.639875 4.108361 1.796851 2.787732 7.351307 8.373472 2.467525 3.838918 1.412986 2.819236 4.702185 4.702982 2.452023 0.000000 4.106121 4.106115 5.007399 5.047191 2.789788 2.789815 1.796052 7.906762 8.990784 2.848994 4.345485 2.443250 2.443253 5.225053 5.225728 1.415554 1.415560 0.000000 4.599545 4.599638 2.791020 4.622650 7.345641 7.345564 8.384071 1.797518 2.804576 3.848192 2.476736 4.704266 4.704309 1.415083 2.813337 6.043981 6.043954 6.612302 0.000000 4.597181 4.596955 4.621838 2.764278 7.338307 7.338437 8.375827 4.111832 2.761873 3.843328 2.471614 4.698537 4.698424 2.817641 1.404927 6.036872 6.036954 6.604752 2.455861 0.000000 4.992947 4.992852 4.100348 4.077008 7.884532 7.884576 8.984371 2.795971 1.802981 4.339339 2.842845 5.211105 5.211058 2.433574 2.421120 6.595652 6.595690 7.188322 1.414503 1.407332 0.000000 5.332087 5.331758 5.714200 2.892631 8.040119 8.040329 9.093767 4.969866 2.883578 4.718426 3.459264 5.510025 5.509865 3.910007 2.177325 6.801714 6.801835 7.362888 3.444803 1.092367 2.173912 0.000000 C12HCl9 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 0 463.2053999999998 AuxInfo=1/0/N:20,15,21,11,10,19,14,12,13,17,16,18,4,9,8,3,1,2,6,5,7/E:(8,9)(10,11)(17,18)(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/rA:22ClClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3H/rB:;;;;;;;;;s10;s1s10;s2s10;s3s11;s4s11;s5s13;s6s12;s7s16s17;s8s14;s15;s9s19s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.2554963 0.0959786 0.0904774 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= 13530 NPrTT= 62563 LenC2= 10072 LenP2D= 29068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.32D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 251 255 255 255 255 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -4596.79827076207 -4596.80150556808 -0.003234806014 -4596.80893873512 -0.007433167041 -4596.88634763514 -0.077408900024 -4597.00018184892 -0.113834213776 -4597.00523838307 -0.005056534152 -4597.00649545532 -0.001257072244 -4597.00656516942 -0.000069714099 -4597.00657572866 -0.000010559245 -4597.00708999956 -0.000514270899 -4597.00709041654 -0.000000416981 -4597.00708968534 0.000000731196 -4597.00709083617 -0.000001150829 -4597.00709085478 -0.000000018604 -4597.00709085566 -0.000000000884 -4597.00709085577 -0.000000000107 -4597.00709085576 0.000000000012 -4597.00709085597 -0.000000000216 -4597.00709086 18 4.583204778205e+03 -1.700946174811e+04 4.773512101304e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830770091. IVT= 264986 IEndB= 264986 NGot= 4160749568 MDV= 3341553898 LenX= 3341553898 LenY= 3341472801 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749060 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830512420. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.80D-14 1.45D-09 XBig12= 5.86D+02 8.99D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.80D-14 1.45D-09 XBig12= 8.04D+01 1.30D+00. 66 vectors produced by pass 2 Test12= 2.80D-14 1.45D-09 XBig12= 8.90D-01 1.79D-01. 66 vectors produced by pass 3 Test12= 2.80D-14 1.45D-09 XBig12= 3.62D-03 8.09D-03. 66 vectors produced by pass 4 Test12= 2.80D-14 1.45D-09 XBig12= 2.25D-06 2.06D-04. 41 vectors produced by pass 5 Test12= 2.80D-14 1.45D-09 XBig12= 9.41D-10 2.30D-06. 3 vectors produced by pass 6 Test12= 2.80D-14 1.45D-09 XBig12= 2.72D-13 4.07D-08. 3 vectors produced by pass 7 Test12= 2.80D-14 1.45D-09 XBig12= 1.77D-15 8.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 377 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.969 0.000 188.789 1.303 -0.003 168.082 536.453 0.000 366.419 1.362 -0.009 325.191 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1809.300S 2017-06-19T00:13:10.000+02:00 -100.74292 -100.74184 -100.74184 -100.74150 -100.74150 -100.74059 -100.73870 -100.73864 -100.73789 -10.02293 -10.01953 -10.01949 -10.01885 -10.01885 -10.01827 -10.01584 -10.01500 -10.01220 -9.98853 -9.98515 -9.96433 -9.22171 -9.22068 -9.22067 -9.22029 -9.22028 -9.21943 -9.21751 -9.21746 -9.21680 -7.04833 -7.04705 -7.04705 -7.04691 -7.04691 -7.04575 -7.04404 -7.04384 -7.04289 -7.03361 -7.03261 -7.03261 -7.03256 -7.03214 -7.03214 -7.03176 -7.03176 -7.03140 -7.03119 -7.03119 -7.03054 -7.02941 -7.02933 -7.02875 -7.02865 -7.02842 -7.02819 -0.89541 -0.88102 -0.84944 -0.84562 -0.83370 -0.82774 -0.80850 -0.80155 -0.79820 -0.77806 -0.77363 -0.73692 -0.69959 -0.69106 -0.68651 -0.61360 -0.58939 -0.58375 -0.56964 -0.51434 -0.50828 -0.50147 -0.48084 -0.45318 -0.44339 -0.43476 -0.43372 -0.43024 -0.42599 -0.41771 -0.40802 -0.39464 -0.38726 -0.38558 -0.36972 -0.35463 -0.35342 -0.34789 -0.32140 -0.31920 -0.31897 -0.31534 -0.31412 -0.31375 -0.30532 -0.30494 -0.30115 -0.29418 -0.29249 -0.29230 -0.28256 -0.27863 -0.25635 -0.25411 -0.24790 -0.24641 -0.10976 -0.09848 -0.09479 -0.09256 -0.09166 -0.08767 -0.05441 -0.04294 -0.03672 -0.02214 -0.00864 0.00244 0.01056 0.03846 0.04452 0.11632 0.13554 0.14935 0.17300 0.17490 0.17990 0.20372 0.20881 0.22634 0.22989 0.23782 0.23865 0.25534 0.28797 0.29608 0.29694 0.30307 0.31273 0.31677 0.31862 0.32923 0.33351 0.33580 0.34404 0.34489 0.34885 0.34885 0.36374 0.37005 0.37658 0.37976 0.39028 0.39617 0.39961 0.42965 0.43991 0.44008 0.44794 0.47169 0.47418 0.47964 0.48114 0.48991 0.49474 0.53075 0.53546 0.53933 0.54696 0.58606 0.58642 0.59793 0.60774 0.61514 0.62623 0.62902 0.63740 0.64308 0.65036 0.65735 0.66082 0.67721 0.68942 0.69666 0.70096 0.71462 0.71754 0.73095 0.73177 0.74188 0.74840 0.76627 0.77124 0.77723 0.78367 0.80712 0.81879 0.86544 0.86700 0.89625 0.89707 0.90909 0.91461 0.94089 0.94436 0.95778 0.98477 1.00166 1.01238 1.02097 1.12538 1.13800 1.14625 1.16060 1.18102 1.20533 1.22492 1.23072 1.29620 1.33610 5.80213 5.81162 5.81838 5.82378 5.83292 5.83845 5.84272 5.85052 5.85287 5.85934 5.85953 5.86622 5.86705 5.86956 5.87614 5.87741 5.88139 5.88492 5.88494 5.88734 5.89245 5.89654 5.89751 5.90938 5.95050 5.97127 5.98522 8.61866 8.66698 8.78470 8.82299 8.83317 8.87170 8.91699 8.92599 8.94250 22.15768 22.36479 22.49929 22.50214 22.52124 22.55216 22.62113 22.62165 22.62748 22.63646 22.74787 22.75914 217.50067 217.55775 217.68891 217.73328 217.74559 217.78440 217.83917 217.84344 217.85674 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 Cl Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C H 0.049781 0.049780 0.039865 0.004267 0.063863 0.063862 0.072698 0.056920 0.028268 0.590050 0.524233 -0.305611 -0.305621 -0.226870 -0.290992 -0.084427 -0.084441 -0.112149 -0.086416 -0.231624 -0.106221 0.290782 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 Cl Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C 0.049781 0.049780 0.039865 0.004267 0.063863 0.063862 0.072698 0.056920 0.028268 0.590050 0.524233 -0.305611 -0.305621 -0.226870 -0.290992 -0.084427 -0.084441 -0.112149 -0.086416 0.059158 -0.106221 0.00000 2.02736161e-01 -1.45747682e-04 3.94896577e-01 3.09969456e+02 -2.14312940e-04 1.88789059e+02 1.30348058e+00 -2.71993476e-03 1.68081829e+02 -0.0024 -0.0020 -0.0010 4.2813 4.9038 5.5810 20.2623 30.8921 30.9681 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2203 30.8920 30.9612 65.9391 69.5649 73.1836 88.2105 93.0487 127.1078 156.5343 183.2022 192.2523 201.9425 204.1181 204.2647 206.4867 216.3057 234.7435 277.0014 307.3867 312.0749 328.3454 329.0744 351.4682 355.7783 359.2425 365.8399 466.2125 519.2121 525.6211 555.0597 563.5917 603.2214 621.6241 639.1586 659.9405 666.8761 760.2709 763.8880 781.5408 787.9750 819.9685 863.1822 874.0896 1011.8340 1077.8611 1153.7386 1160.9287 1241.3814 1311.7477 1314.2938 1331.0185 1340.9550 1357.9003 1433.5655 1518.5477 1534.6179 1552.2364 1577.6619 3185.4589 26.5711 28.5942 28.9406 34.0856 33.0014 31.3176 29.2341 31.2226 29.1889 9.6455 23.9687 15.6273 30.1120 32.5723 31.0249 30.6151 34.5123 25.6156 7.5616 28.2958 28.1419 30.2672 12.4477 30.6114 25.8460 14.2389 12.4596 11.8382 8.1339 5.1494 13.5630 10.1462 12.0779 13.7753 11.6233 10.2024 12.7090 8.5800 11.7299 11.9167 11.7118 12.8967 1.4277 10.8829 11.3682 8.1856 4.3586 2.3562 6.9039 10.9376 12.0497 12.0031 9.5316 5.2183 5.8909 12.0010 10.5296 11.1239 10.5266 1.0935 0.0064 0.0161 0.0163 0.0873 0.0941 0.0988 0.1340 0.1593 0.2779 0.1392 0.4740 0.3403 0.7235 0.7996 0.7627 0.7691 0.9514 0.8317 0.3418 1.5752 1.6148 1.9226 0.7942 2.2279 1.9275 1.0827 0.9825 1.5160 1.2919 0.8382 2.4620 1.8988 2.5894 3.1362 2.7977 2.6180 3.3301 2.9220 4.0328 4.2885 4.2845 5.1089 0.6267 4.8990 6.8574 5.6031 3.4183 1.8710 6.2684 11.0885 12.2634 12.5289 10.0983 5.6691 7.1329 16.3051 14.6104 15.7914 15.4371 6.5373 0.0246 0.0128 0.0094 0.0005 0.0022 0.0056 0.0260 0.0111 0.0204 0.2385 0.1779 0.1788 0.3747 0.0101 0.0546 0.0161 0.0002 0.0362 1.1065 0.1157 0.2655 0.0259 0.0095 0.0403 0.2609 0.4334 0.2119 25.7128 3.6245 1.8018 48.4248 3.9398 0.0034 32.2130 4.7772 35.0072 8.2475 2.3388 79.8121 22.0773 2.5126 0.4948 18.2796 4.8559 17.8459 10.6982 0.8611 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