Gaussian 09 GINC-KIMIK2073 CBGUSER 000182135 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 455.9236255999997 0 1 AuxInfo=1/0/N:11,12,13,17,14,15,16,21,18,20,19,22,1,2,3,4,5,9,6,8,7,10/E:(6,7)(10,11)(16,17)(20,21)/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:22BrBrFFFFFFFFC3C3C3C3C3C3C3C3C3C3C3C3/rB:;;;;;;;;;;s11;s1s11;s3s11;s4s12;s5s12;s2s13;s6s14;s7s16;s8s15;s9s17s18;s10s19s20;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31316.inp" -scrdir="/scratch/" chk=000182135.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 000182135 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 12 12 12 78.9183361 78.9183361 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 3 3 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 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 11 11 11 12 12 13 14 15 16 17 18 19 20 13 17 14 15 16 18 19 20 21 22 12 13 14 15 16 17 18 20 19 21 21 22 22 1.8976 1.888 1.3265 1.3265 1.3265 1.3279 1.3282 1.3282 1.3258 1.3253 1.4731 1.407 1.406 1.4063 1.4063 1.4019 1.402 1.4037 1.4037 1.4041 1.4029 1.4031 1.4031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 11 11 15 1 1 11 3 3 11 4 4 12 5 5 12 2 2 13 6 6 14 7 7 16 8 8 15 9 9 17 10 10 19 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 22 22 22 13 14 14 15 16 16 11 17 17 11 18 18 12 20 20 12 19 19 13 21 21 14 21 21 16 22 22 15 22 22 17 18 18 19 20 20 121.141 120.2429 118.6161 121.2099 121.2092 117.5809 118.7566 120.038 121.2054 119.4283 119.4735 121.0981 119.1645 119.2067 121.6288 119.1651 119.2061 121.6288 120.9262 120.041 119.0328 120.4401 120.3762 119.1837 120.1829 120.071 119.7461 120.1831 120.0706 119.7462 120.1779 118.9582 120.8639 120.1668 120.1663 119.6668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 14 12 12 14 14 12 12 13 13 11 11 16 16 11 11 15 15 1 1 11 11 3 3 11 11 4 4 12 12 5 5 12 12 2 2 13 13 6 6 14 14 7 7 16 16 8 8 15 15 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 15 16 15 16 1 17 1 17 3 18 3 18 4 20 4 20 5 19 5 19 2 21 2 21 6 21 6 21 8 22 8 22 7 22 7 22 9 18 9 18 9 17 9 17 10 20 10 20 10 19 10 19 -90.044 90.02 89.9525 -89.9835 0.0007 -179.9993 -179.9959 0.0042 -0.0027 -179.9984 179.9939 -0.0018 -0.525 179.5323 179.4133 -0.5294 0.5221 -179.5336 -179.4162 0.5281 0.0022 179.9964 -179.9978 -0.0036 0.0013 -179.9968 179.997 -0.0011 0.1881 -179.7392 -179.8692 0.2035 -0.183 179.7433 179.8727 -0.201 0.0051 179.9949 -179.9892 0.0006 -0.0065 -179.9964 179.9916 0.0017 -0.1074 179.783 179.9662 -0.1434 0.1052 -179.7852 -179.9674 0.1421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 8515 NPrTT= 44983 LenC2= 7337 LenP2D= 24417. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 222 RedAO= T EigKep= 1.66D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01122 0.01727 0.01736 0.02009 0.02009 0.02022 0.02029 0.02035 0.02035 0.02042 0.02042 0.02044 0.02045 0.02045 0.02048 0.02049 0.02054 0.02057 0.02121 0.18424 0.18898 0.21915 0.24885 0.24988 0.24998 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25254 0.31420 0.34575 0.38780 0.41393 0.41446 0.41619 0.42487 0.44682 0.44761 0.44881 0.45098 0.45137 0.45140 0.48087 0.49416 0.59654 0.59939 0.60013 0.60345 0.60348 0.60462 0.60614 RFO step: Lambda=-5.97092225D-06. 1 2 3 0.00105272 0.00000108 0.00000000 0.00000087 0.00000042 0.00000042 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 3.66194 3.64799 2.62938 2.62787 2.62787 2.61952 2.62044 2.62044 2.61996 2.61631 2.82106 2.68485 2.66393 2.66574 2.66574 2.68089 2.65332 2.66009 2.66009 2.67018 2.65786 2.66217 2.66217 2.14721 2.07007 2.06591 2.11671 2.11671 2.04939 2.06470 2.10823 2.11025 2.08520 2.07227 2.12572 2.08345 2.07249 2.12724 2.08345 2.07249 2.12724 2.15651 2.05458 2.07210 2.10697 2.10034 2.07588 2.10549 2.09378 2.08391 2.10550 2.09378 2.08391 2.10298 2.06368 2.11652 2.09429 2.09429 2.09460 -1.58603 1.58545 1.55555 -1.55615 0.00004 -3.14158 -3.14155 0.00002 -0.00001 -3.14159 3.14158 0.00000 0.02054 -3.12614 3.13335 -0.01333 -0.02053 3.12615 -3.13334 0.01334 -0.00002 3.14155 -3.14159 -0.00002 0.00000 3.14159 3.14158 -0.00002 0.00038 -3.13948 -3.13615 0.00717 -0.00040 3.13946 3.13614 -0.00719 0.00001 3.14157 -3.14156 0.00000 -0.00002 -3.14158 3.14158 0.00002 -0.00094 3.14038 -3.14081 0.00051 0.00095 -3.14038 3.14082 -0.00051 0.00000 -0.00027 0.00034 0.00018 0.00018 -0.00047 -0.00048 -0.00048 0.00004 -0.00030 -0.00034 0.00058 0.00007 0.00014 0.00014 -0.00028 -0.00012 -0.00008 -0.00008 0.00012 0.00004 0.00007 0.00007 0.00026 -0.00013 -0.00013 0.00015 0.00015 -0.00029 0.00060 -0.00062 0.00002 -0.00014 0.00002 0.00013 -0.00015 -0.00004 0.00019 -0.00015 -0.00004 0.00019 -0.00057 0.00066 -0.00009 0.00004 0.00010 -0.00014 -0.00001 0.00006 -0.00005 -0.00001 0.00006 -0.00005 -0.00013 -0.00009 0.00021 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00001 -0.00007 -0.00004 0.00004 -0.00001 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00005 0.00005 0.00003 0.00003 0.00005 -0.00005 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00003 0.00039 0.00054 -0.00044 -0.00035 -0.00035 -0.00014 -0.00011 -0.00011 -0.00028 -0.00020 0.00040 0.00031 0.00018 0.00007 0.00007 -0.00028 0.00024 0.00023 0.00023 0.00019 0.00020 0.00015 0.00015 0.00022 -0.00025 0.00002 -0.00017 -0.00017 0.00032 0.00079 -0.00076 -0.00003 0.00017 -0.00004 -0.00013 0.00020 0.00001 -0.00022 0.00020 0.00001 -0.00022 -0.00045 0.00023 0.00022 -0.00002 -0.00011 0.00013 -0.00001 -0.00004 0.00005 -0.00001 -0.00004 0.00005 0.00022 -0.00002 -0.00021 -0.00001 -0.00001 0.00001 -0.00025 0.00025 -0.00025 0.00026 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00045 -0.00051 -0.00004 -0.00101 -0.00045 0.00051 0.00005 0.00101 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00048 -0.00051 0.00048 0.00045 0.00047 0.00051 -0.00048 -0.00045 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00006 -0.00011 0.00003 -0.00015 -0.00006 0.00011 -0.00003 0.00015 -0.00047 -0.00204 0.00123 0.00085 0.00085 -0.00051 -0.00056 -0.00056 0.00050 -0.00014 -0.00155 0.00072 -0.00013 0.00022 0.00022 0.00011 -0.00063 -0.00052 -0.00052 -0.00007 -0.00026 -0.00008 -0.00008 0.00048 -0.00010 -0.00038 0.00077 0.00077 -0.00156 0.00062 -0.00075 0.00013 -0.00079 0.00011 0.00068 -0.00088 -0.00019 0.00106 -0.00088 -0.00019 0.00106 -0.00108 0.00183 -0.00075 0.00019 0.00056 -0.00075 -0.00003 0.00029 -0.00026 -0.00003 0.00029 -0.00026 -0.00083 -0.00025 0.00107 0.00003 0.00003 -0.00007 -0.00059 0.00052 -0.00058 0.00053 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00129 -0.00060 0.00026 -0.00163 -0.00129 0.00059 -0.00026 0.00162 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00066 -0.00150 0.00122 0.00038 0.00066 0.00151 -0.00121 -0.00037 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00063 -0.00012 -0.00021 -0.00096 -0.00063 0.00012 0.00020 0.00096 -0.00008 -0.00150 0.00079 0.00050 0.00050 -0.00065 -0.00068 -0.00068 0.00022 -0.00034 -0.00115 0.00103 0.00006 0.00030 0.00030 -0.00016 -0.00039 -0.00029 -0.00029 0.00012 -0.00005 0.00007 0.00007 0.00071 -0.00035 -0.00036 0.00060 0.00060 -0.00124 0.00141 -0.00151 0.00010 -0.00062 0.00008 0.00055 -0.00068 -0.00018 0.00084 -0.00068 -0.00018 0.00084 -0.00153 0.00206 -0.00053 0.00017 0.00045 -0.00063 -0.00004 0.00026 -0.00021 -0.00004 0.00026 -0.00021 -0.00060 -0.00027 0.00087 0.00003 0.00003 -0.00005 -0.00084 0.00078 -0.00083 0.00079 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00174 -0.00111 0.00022 -0.00264 -0.00174 0.00111 -0.00022 0.00263 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00114 -0.00201 0.00170 0.00083 0.00114 0.00201 -0.00169 -0.00082 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00069 -0.00024 -0.00018 -0.00111 -0.00069 0.00024 0.00017 0.00110 3.66186 3.64650 2.63017 2.62837 2.62837 2.61888 2.61976 2.61976 2.62018 2.61597 2.81990 2.68588 2.66399 2.66603 2.66604 2.68072 2.65293 2.65980 2.65980 2.67030 2.65781 2.66224 2.66224 2.14792 2.06972 2.06555 2.11731 2.11732 2.04815 2.06612 2.10672 2.11035 2.08457 2.07235 2.12627 2.08277 2.07231 2.12808 2.08277 2.07231 2.12808 2.15497 2.05664 2.07157 2.10714 2.10079 2.07525 2.10545 2.09403 2.08370 2.10545 2.09403 2.08370 2.10238 2.06342 2.11739 2.09432 2.09432 2.09454 -1.58687 1.58623 1.55472 -1.55536 0.00003 -3.14157 -3.14156 0.00002 0.00000 3.14158 -3.14159 -0.00001 0.02228 -3.12726 3.13357 -0.01597 -0.02227 3.12726 -3.13356 0.01597 -0.00003 3.14157 3.14158 -0.00001 -0.00001 3.14158 -3.14159 0.00000 -0.00076 -3.14149 -3.13445 0.00800 0.00074 3.14147 3.13445 -0.00801 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 -0.00025 3.14014 -3.14099 -0.00059 0.00025 -3.14014 3.14099 0.00060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000657 0.000183 0.006575 0.001053 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.244730e-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 11 11 11 12 12 13 14 15 16 17 18 19 20 13 17 14 15 16 18 19 20 21 22 12 13 14 15 16 17 18 20 19 21 21 22 22 1.9378 1.9304 1.3914 1.3906 1.3906 1.3862 1.3867 1.3867 1.3864 1.3845 1.4928 1.4208 1.4097 1.4106 1.4106 1.4187 1.4041 1.4077 1.4077 1.413 1.4065 1.4088 1.4088 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 12 12 13 11 11 15 1 1 11 3 3 11 4 4 12 5 5 12 2 2 13 6 6 14 7 7 16 8 8 15 9 9 17 10 10 19 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 22 22 22 13 14 14 15 16 16 11 17 17 11 18 18 12 20 20 12 19 19 13 21 21 14 21 21 16 22 22 15 22 22 17 18 18 19 20 20 123.026 118.6062 118.3678 121.2786 121.2788 117.4215 118.2989 120.7929 120.9082 119.473 118.7323 121.7947 119.3727 118.7448 121.8819 119.3727 118.7448 121.8819 123.5587 117.7189 118.7224 120.7204 120.3405 118.9392 120.636 119.9647 119.3993 120.636 119.9647 119.3993 120.492 118.2404 121.2677 119.9942 119.9942 120.0116 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 13 13 14 14 12 12 14 14 12 12 13 13 11 11 16 16 11 11 15 15 1 1 11 11 3 3 11 11 4 4 12 12 5 5 12 12 2 2 13 13 6 6 14 14 7 7 16 16 8 8 15 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 15 16 15 16 1 17 1 17 3 18 3 18 4 20 4 20 5 19 5 19 2 21 2 21 6 21 6 21 8 22 8 22 7 22 7 22 9 18 9 18 9 17 9 17 10 20 10 20 10 19 10 -90.8728 90.8399 89.1267 -89.1607 0.0021 -179.9994 -179.9974 0.0011 -0.0004 180.0003 -180.0009 -0.0002 1.1767 -179.1149 179.5277 -0.7639 -1.1762 179.1153 -179.5272 0.7643 -0.0014 179.9976 180.0002 -0.0009 0.0 179.9998 -180.0007 -0.0009 0.022 -179.8788 -179.6881 0.4111 -0.0227 179.8779 179.6876 -0.4118 0.0006 -180.0013 -179.9984 -0.0003 -0.0009 -179.9991 -180.0007 0.0011 -0.054 179.9306 -179.9553 0.0293 0.0541 -179.9305 179.9556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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-144.2023 -3.0460 0.0006 -0.0064 -5.7032 7.3401 -1.6369 -3.0460 0.0006 -0.0064 121.3291 -126.6345 0.0685 50.5379 -37.3515 0.0192 24.3777 -58.4684 0.0056 -0.0126 -6824.0256 -1945.3181 -1054.4779 235.7174 -0.2282 256.3591 0.0729 -0.2593 0.0660 -1341.9675 -1274.8032 -501.6924 -0.0304 -0.0420 121.4778 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 455.9236255999997 AuxInfo=1/0/N:11,12,13,17,14,15,16,21,18,20,19,22,1,2,3,4,5,9,6,8,7,10/E:(6,7)(10,11)(16,17)(20,21)/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:22BrBrFFFFFFFFC3C3C3C3C3C3C3C3C3C3C3C3/rB:;;;;;;;;;;s11;s1s11;s3s11;s4s12;s5s12;s2s13;s6s14;s7s16;s8s15;s9s17s18;s10s19s20;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.478281 0.000000 5.310808 6.138911 0.000000 4.025142 6.072433 3.719799 0.000000 4.024230 6.071816 3.720739 4.835426 0.000000 6.148803 5.286027 2.781232 5.515563 5.516243 0.000000 5.647371 8.478457 5.448206 5.581596 2.783162 7.856381 0.000000 5.648038 8.478909 5.447551 2.783162 5.581596 7.855894 4.840985 0.000000 5.358405 3.057951 4.802380 6.242831 6.242898 2.762827 8.873140 8.873093 0.000000 6.302505 9.454801 6.130051 4.826863 4.826863 8.795509 2.793484 2.793485 9.930493 0.000000 2.895529 4.282023 2.419375 2.868637 2.868641 3.723168 4.958070 4.958068 4.213733 5.721633 0.000000 3.185652 5.520002 2.810788 2.418278 2.418278 4.919800 3.727266 3.727266 5.705088 4.228926 1.492840 0.000000 1.937815 2.960909 3.705150 3.559088 3.558631 4.211277 5.780469 5.780757 3.711867 6.616081 1.420761 2.561069 0.000000 4.211648 4.748095 1.391409 3.502966 3.503473 2.425182 5.682797 5.682478 3.677131 6.502676 1.409692 2.496189 2.430845 0.000000 3.768728 6.293380 3.449533 1.390610 3.686706 5.680519 4.191079 2.427704 6.548333 3.698311 2.530857 1.410648 3.451632 3.369096 0.000000 3.768237 6.293081 3.450042 3.686706 1.390610 5.680851 2.427703 4.191080 6.548365 3.698311 2.530859 1.410648 3.451395 3.369361 2.410957 0.000000 2.929587 1.930435 4.210714 4.596384 4.596035 3.720998 7.054102 7.054335 2.430394 8.004432 2.470191 3.856830 1.418665 2.819361 4.722775 4.722604 0.000000 4.762640 4.209710 2.405361 4.544756 4.545180 1.386192 6.962443 6.962161 2.397020 7.897657 2.458532 3.804438 2.825086 1.404078 4.652337 4.652545 2.457186 0.000000 4.706503 7.571317 4.463488 4.194927 2.407916 6.936004 1.386676 3.706182 7.937226 2.418988 3.832304 2.463537 4.734726 4.635470 2.804405 1.407658 6.066072 5.976997 0.000000 4.706906 7.571571 4.463086 2.407916 4.194927 6.935726 3.706182 1.386676 7.937200 2.418988 3.832303 2.463538 4.734903 4.635273 1.407658 2.804406 6.066208 5.976832 2.440189 0.000000 4.240092 2.874132 3.686330 4.994372 4.994406 2.422682 7.550556 7.550533 1.386426 8.546282 2.827570 4.319460 2.436356 2.420900 5.193043 5.193059 1.412998 1.406479 6.572378 6.572365 0.000000 5.110207 8.134876 4.890086 3.694241 3.694241 7.483902 2.420514 2.420514 8.546695 1.384491 4.337148 2.844438 5.258931 5.151470 2.431675 2.431675 6.635630 6.538148 1.408762 1.408761 7.162150 0.000000 0.3012843 0.1169270 0.1017075 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= 214 214 214 214 214 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= 8515 NPrTT= 44983 LenC2= 7315 LenP2D= 24243. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 222 RedAO= T EigKep= 1.67D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 213 213 213 213 213 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -1281.25188010577 -1281.24641366663 0.005466439140 -1281.35149084794 -0.105077181306 -1281.35729915728 -0.005808309339 -1281.37703201654 -0.019732859260 -1281.37756747211 -0.000535455576 -1281.37765998059 -0.000092508476 -1281.37766701689 -0.000007036302 -1281.37766969195 -0.000002675061 -1281.37766974899 -0.000000057037 -1281.37766976319 -0.000000014203 -1281.37766976351 -0.000000000319 -1281.37766976356 -0.000000000049 -1281.37766976362 -0.000000000055 -1281.37766976 14 1.259763722269e+03 -6.591941833625e+03 2.261918966624e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081663. IVT= 169110 IEndB= 169110 NGot= 402653184 MDV= 96116194 LenX= 96116194 LenY= 96066469 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.07470442e-01 4.49864930e-01 -1.34629572e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 6 6 6 0.011033798 0.014600893 -0.000005458 -0.016148258 0.011998244 -0.000004337 0.026562490 -0.046517704 0.000017569 -0.025396938 -0.000597132 -0.048150256 -0.025400463 -0.000539436 0.048147530 -0.024272237 -0.043877820 0.000011943 0.025848201 0.000682502 0.044081801 0.025851026 0.000629355 -0.044081016 -0.051169863 -0.003561058 -0.000000540 0.050974511 0.001397349 0.000001113 -0.003061263 -0.001601308 -0.000002527 0.009955059 -0.002288706 0.000003677 0.000383402 -0.004212600 0.000008840 -0.021171018 0.041994125 -0.000016395 0.020098273 -0.000806630 0.042193177 0.020104643 -0.000855780 -0.042190083 0.002505283 -0.003252713 -0.000001620 0.021161139 0.035724426 -0.000006233 -0.022105021 -0.000281118 -0.034609556 -0.022103663 -0.000238942 0.034609771 0.040692483 0.002796148 -0.000004477 -0.044341586 -0.001192095 -0.000002924 0.051169863 0.023984477 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1281.40360246516 -1281.40365384651 -0.000051381342 -1281.40364631923 0.000007527276 -1281.40366788482 -0.000021565591 -1281.40366856585 -0.000000681026 -1281.40366872074 -0.000000154890 -1281.40366872891 -0.000000008170 -1281.40366872902 -0.000000000111 -1281.40366872907 -0.000000000056 -1281.40366872910 -0.000000000028 -1281.40366873 10 1.258263814224e+03 -6.530901808214e+03 2.232373434630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081663. IVT= 169110 IEndB= 169110 NGot= 402653184 MDV= 96116194 LenX= 96116194 LenY= 96066469 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.336179 -24.332758 -24.332757 -24.332562 -24.332561 -24.331682 -24.331289 -24.330836 -10.062669 -10.059639 -10.058942 -10.058929 -10.057432 -10.057420 -10.056246 -10.054541 -10.027162 -10.023216 -10.001801 -10.001444 -1.177869 -1.173387 -1.171457 -1.167396 -1.165159 -1.159819 -1.156921 -1.156066 -0.883280 -0.867416 -0.810929 -0.806768 -0.777170 -0.752364 -0.731537 -0.723201 -0.657164 -0.633716 -0.617986 -0.614383 -0.563006 -0.561679 -0.547542 -0.544226 -0.535304 -0.517321 -0.514123 -0.506051 -0.496582 -0.489492 -0.485576 -0.474053 -0.468713 -0.452034 -0.440947 -0.437109 -0.430548 -0.419751 -0.418366 -0.416697 -0.414077 -0.395463 -0.391961 -0.386577 -0.383754 -0.380632 -0.379137 -0.373363 -0.363539 -0.361780 -0.342498 -0.317702 -0.311062 -0.307334 -0.286165 -0.273336 -0.269648 -0.268199 -0.257625 -0.118056 -0.105633 -0.104793 -0.100215 -0.092137 -0.084655 -0.062158 -0.043087 -0.015999 0.013910 0.019478 0.029487 0.030244 0.035495 0.037331 0.040681 0.049571 0.059164 0.067588 0.077856 0.082745 0.099952 0.151992 0.164233 0.177715 0.193451 0.201713 0.202802 0.210206 0.212595 0.224355 0.226210 0.235265 0.271604 0.283160 0.287770 0.298829 0.301066 0.305382 0.314217 0.320899 0.323861 0.324955 0.331333 0.335689 0.336878 0.337894 0.342508 0.346099 0.349457 0.368739 0.373603 0.375103 0.375854 0.381295 0.384323 0.398471 0.421080 0.427156 0.434005 0.441315 0.464756 0.465272 0.482823 0.487953 0.488016 0.494789 0.519489 0.521881 0.527822 0.535022 0.541999 0.574730 0.634601 0.684802 0.724223 0.742991 0.759889 0.785899 0.803152 0.804044 0.819023 0.824265 0.830705 0.832095 0.859594 0.866796 0.876343 0.889936 0.900791 0.915667 0.922174 0.937821 0.975343 0.977663 0.991604 0.995232 1.007014 1.019515 1.019668 1.024508 1.056154 1.058253 1.067710 1.096828 1.100276 1.112361 1.127348 1.142521 1.153006 1.177896 1.255722 1.344328 1.790675 1.864542 1.891002 1.895792 1.908062 1.925220 1.970073 1.979887 7.340042 8.967023 22.117681 22.319293 22.428703 22.450218 22.456161 22.490592 22.545689 22.561463 22.579212 22.599228 22.693918 22.728721 52.891412 52.922574 52.934789 52.940705 52.941003 52.953740 52.970249 52.974489 37.167338 37.167198 37.167570 37.166939 37.167324 37.167162 37.167098 37.167379 15.955714 15.955937 15.954785 15.956307 15.955459 15.955712 15.955281 15.955311 15.956313 15.956158 15.953006 15.953430 3.525379 3.544745 3.588897 3.655594 3.663075 3.746847 3.797926 3.780680 1.572611 1.657160 1.141801 1.159484 1.437200 2.192563 1.958997 1.588706 1.974619 2.224268 1.897769 2.040192 1.596449 2.515525 2.587206 1.650621 2.917950 2.696309 2.775546 2.655563 2.497160 2.523735 1.806622 1.944548 1.871159 2.352547 2.483821 2.564422 1.625889 2.967924 1.895121 2.885253 2.959493 3.278893 3.237193 3.283394 1.729681 3.243740 2.928217 2.795456 2.892757 3.018835 2.441450 1.101973 1.593257 0.809964 1.387501 1.465563 1.718066 2.115849 1.367321 1.726454 1.956604 1.873455 1.845901 2.085030 2.907775 1.713321 2.568841 2.689081 2.746251 0.937847 1.379068 0.601628 1.441007 1.984321 2.106493 0.444508 0.463243 3.642983 1.698490 2.775532 3.331326 2.121164 1.557025 1.564803 1.778118 1.796927 1.566297 1.591901 2.010434 1.376781 1.681155 1.565119 2.021325 1.485066 1.737734 1.604824 1.984979 1.404518 2.534450 2.042970 2.630858 2.806679 1.833661 1.836929 2.260481 2.076341 2.392126 1.773245 1.956304 1.785096 1.649391 1.526127 1.780459 1.640961 1.569349 1.581718 1.395970 1.654579 1.361895 1.253969 1.259679 1.964341 2.135217 3.650743 1.778099 1.949686 3.242186 3.139234 3.369224 2.080465 1.911075 2.292589 2.247199 2.005959 2.398917 2.115526 2.804512 3.109508 3.042569 3.100196 3.111845 2.454673 3.291035 2.854132 3.110723 3.019959 2.936058 3.212131 2.937863 3.088042 3.349311 3.124739 3.163193 3.071357 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5PY 5PZ 6PX 6PY 6PZ 10 F 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.21700 0.80074 1.27459 1.01075 1.36324 0.42412 0.22390 0.52487 0.01186 0.01378 0.01454 1.21765 0.79568 1.21964 1.05291 1.36500 0.37291 0.25566 0.52906 0.00785 0.01486 0.01502 1.13100 0.86127 1.03060 0.91478 1.33010 1.18443 1.39792 0.43804 0.36228 0.49083 1.13100 0.86127 1.03066 0.91594 1.34651 1.39848 1.16730 0.44318 0.48978 0.35369 1.13100 0.86127 1.03066 0.91594 1.34649 1.39848 1.16733 0.44316 0.48978 0.35370 1.13101 0.86126 1.03181 0.91679 1.36055 1.14729 1.40152 0.44525 0.35201 0.49164 1.13101 0.86126 1.03171 0.91747 1.34411 1.40294 1.16225 0.43765 0.49188 0.35899 1.13101 0.86126 1.03171 0.91747 1.34409 1.40294 1.16228 0.43764 0.49187 0.35901 1.13101 0.86126 1.03110 0.91889 1.07974 1.43464 1.39614 0.31656 0.47881 0.49228 1.13101 0.86126 1.03194 0.91830 1.07247 1.40033 1.43624 0.31567 0.49083 0.47888 1.17425 0.81393 0.74277 0.42577 0.88760 0.89569 0.84688 -0.04153 -0.29245 0.22644 1.17422 0.81392 0.73848 0.47767 0.89603 0.84832 0.89853 -0.06668 0.32059 -0.04810 1.17446 0.81385 0.73213 0.75669 0.88725 0.81704 0.83327 0.07718 -0.03192 0.26094 1.17440 0.81388 0.77102 0.33081 0.87067 0.77825 0.87101 0.00018 0.03929 0.18897 1.17439 0.81390 0.76860 0.33313 0.88097 0.87495 0.76465 -0.01767 0.17608 0.02846 1.17439 0.81390 0.76860 0.33312 0.88095 0.87495 0.76467 -0.01768 0.17608 0.02845 1.17439 0.81402 0.72740 0.75531 0.88256 0.82699 0.85744 0.12329 -0.00759 0.27389 1.17433 0.81404 0.76653 0.31345 0.89874 0.75029 0.89608 0.09679 0.01986 0.20898 1.17432 0.81405 0.76453 0.31973 0.88608 0.90069 0.75836 0.06961 0.20767 0.02742 1.17432 0.81405 0.76453 0.31973 0.88607 0.90069 0.75838 0.06962 0.20767 0.02742 1.17439 0.81397 0.77134 0.30728 0.70115 0.94657 0.87315 0.02804 -0.20360 0.17777 1.17435 0.81404 0.76794 0.32537 0.70140 0.88665 0.94779 0.01151 0.20459 0.04045 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br Br F F F F F F F F C C C C C C C C C C C C 0.120607 0.153770 -0.141250 -0.137814 -0.137813 -0.139132 -0.139286 -0.139285 -0.140433 -0.136922 0.320658 -0.052982 -0.320884 0.161530 0.202544 0.202556 -0.427703 0.060909 0.077542 0.077526 0.409939 0.125924 0.00000 -1.59641818e-01 6.77845516e-01 -2.30953153e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4058 1.7229 -0.0006 1.7700 -150.4772 -136.0065 -146.1251 -4.3192 0.0011 -0.0072 -6.2743 8.1965 -1.9222 -4.3192 0.0011 -0.0072 119.3901 -125.3147 0.0644 52.2260 -28.7995 0.0132 24.2157 -59.1697 0.0047 -0.0158 -7123.4779 -1998.7381 -1101.3168 243.7365 -0.2158 292.7622 0.0381 -0.2623 0.0217 -1382.5786 -1333.8295 -519.0012 -0.0520 -0.0435 137.0935 0 -1281.4036687 6.597E-9 3.082E-4 -4.66477,6.093863,-1.429093,-3.2112068,0.0008481,-0.0053436 C01 [X(C12Br2F8)] -0.1596418 0.6778455 -0.000231 @ -0.000292643 0.000156598 0.000000228 0.000428787 -0.000016604 0.000000389 0.000232815 -0.000256495 0.000000780 -0.000126174 0.000062244 -0.000140541 -0.000126219 0.000062281 0.000140492 0.000233761 0.000411360 -0.000000128 -0.000265969 0.000010868 -0.000405453 -0.000266075 0.000011437 0.000405492 -0.000039575 0.000012618 0.000000875 -0.000300167 -0.000011044 0.000000031 0.000724363 -0.000388423 0.000000153 -0.000991271 0.000143727 -0.000000069 -0.000244652 0.000297118 0.000000298 -0.000486323 0.000338523 -0.000002010 0.000533134 -0.000254680 0.000272398 0.000533455 -0.000253851 -0.000271897 -0.000463949 0.000375816 -0.000000542 -0.000250995 -0.000653327 0.000001556 0.000181553 0.000002158 0.000581857 0.000181839 0.000001802 -0.000581760 0.000498732 -0.000154308 -0.000001954 0.000305575 0.000102182 -0.000000194 455.9236255999997 AuxInfo=1/0/N:11,12,13,17,14,15,16,21,18,20,19,22,1,2,3,4,5,9,6,8,7,10/E:(6,7)(10,11)(16,17)(20,21)/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:22BrBrFFFFFFFFC3C3C3C3C3C3C3C3C3C3C3C3/rB:;;;;;;;;;;s11;s1s11;s3s11;s4s12;s5s12;s2s13;s6s14;s7s16;s8s15;s9s17s18;s10s19s20;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000182135 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12Br2F8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 455.9236255999997 0 1 AuxInfo=1/0/N:11,12,13,17,14,15,16,21,18,20,19,22,1,2,3,4,5,9,6,8,7,10/E:(6,7)(10,11)(16,17)(20,21)/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:22BrBrFFFFFFFFC3C3C3C3C3C3C3C3C3C3C3C3/rB:;;;;;;;;;;s11;s1s11;s3s11;s4s12;s5s12;s2s13;s6s14;s7s16;s8s15;s9s17s18;s10s19s20;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27260.inp" -scrdir="/scratch/" chk=000182135-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 000182135 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 12 12 12 78.9183361 78.9183361 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 3 3 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.001031 0.000309 0.006887 0.001431 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.703537e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1758.8609822951 222 518 222 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 455.9236255999997 AuxInfo=1/0/N:11,12,13,17,14,15,16,21,18,20,19,22,1,2,3,4,5,9,6,8,7,10/E:(6,7)(10,11)(16,17)(20,21)/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:22BrBrFFFFFFFFC3C3C3C3C3C3C3C3C3C3C3C3/rB:;;;;;;;;;;s11;s1s11;s3s11;s4s12;s5s12;s2s13;s6s14;s7s16;s8s15;s9s17s18;s10s19s20;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.478281 0.000000 5.310808 6.138911 0.000000 4.025142 6.072433 3.719799 0.000000 4.024230 6.071816 3.720739 4.835425 0.000000 6.148803 5.286026 2.781232 5.515563 5.516243 0.000000 5.647372 8.478457 5.448206 5.581595 2.783161 7.856381 0.000000 5.648038 8.478909 5.447551 2.783162 5.581596 7.855894 4.840985 0.000000 5.358405 3.057950 4.802380 6.242831 6.242898 2.762826 8.873139 8.873092 0.000000 6.302505 9.454800 6.130051 4.826862 4.826862 8.795509 2.793484 2.793484 9.930492 0.000000 2.895529 4.282022 2.419375 2.868636 2.868641 3.723168 4.958069 4.958068 4.213733 5.721632 0.000000 3.185652 5.520002 2.810788 2.418278 2.418278 4.919800 3.727266 3.727266 5.705088 4.228926 1.492840 0.000000 1.937816 2.960909 3.705150 3.559088 3.558631 4.211276 5.780468 5.780757 3.711867 6.616080 1.420761 2.561069 0.000000 4.211648 4.748095 1.391409 3.502965 3.503473 2.425183 5.682797 5.682478 3.677131 6.502675 1.409692 2.496189 2.430845 0.000000 3.768728 6.293380 3.449533 1.390610 3.686706 5.680520 4.191079 2.427703 6.548333 3.698311 2.530857 1.410648 3.451632 3.369096 0.000000 3.768238 6.293081 3.450043 3.686705 1.390610 5.680852 2.427703 4.191079 6.548365 3.698310 2.530859 1.410648 3.451395 3.369361 2.410956 0.000000 2.929587 1.930434 4.210714 4.596384 4.596035 3.720998 7.054102 7.054336 2.430394 8.004431 2.470191 3.856830 1.418665 2.819362 4.722775 4.722604 0.000000 4.762640 4.209709 2.405361 4.544756 4.545180 1.386192 6.962443 6.962161 2.397020 7.897657 2.458532 3.804438 2.825085 1.404078 4.652337 4.652546 2.457186 0.000000 4.706503 7.571316 4.463488 4.194926 2.407915 6.936004 1.386676 3.706183 7.937226 2.418988 3.832303 2.463537 4.734726 4.635469 2.804405 1.407657 6.066071 5.976997 0.000000 4.706906 7.571571 4.463086 2.407915 4.194927 6.935726 3.706183 1.386676 7.937199 2.418988 3.832303 2.463537 4.734903 4.635273 1.407658 2.804406 6.066208 5.976831 2.440189 0.000000 4.240093 2.874132 3.686331 4.994372 4.994407 2.422682 7.550557 7.550534 1.386425 8.546282 2.827571 4.319461 2.436356 2.420901 5.193043 5.193060 1.412998 1.406479 6.572378 6.572366 0.000000 5.110207 8.134876 4.890085 3.694240 3.694241 7.483902 2.420514 2.420513 8.546694 1.384490 4.337148 2.844438 5.258931 5.151469 2.431675 2.431675 6.635630 6.538148 1.408763 1.408762 7.162151 0.000000 C12Br2F8 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 0 455.9236255999997 AuxInfo=1/0/N:11,12,13,17,14,15,16,21,18,20,19,22,1,2,3,4,5,9,6,8,7,10/E:(6,7)(10,11)(16,17)(20,21)/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:22BrBrFFFFFFFFC3C3C3C3C3C3C3C3C3C3C3C3/rB:;;;;;;;;;;s11;s1s11;s3s11;s4s12;s5s12;s2s13;s6s14;s7s16;s8s15;s9s17s18;s10s19s20;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.3012843 0.1169270 0.1017075 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= 8515 NPrTT= 44983 LenC2= 7315 LenP2D= 24243. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 222 RedAO= T EigKep= 1.67D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 213 213 213 213 213 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -1281.28313738574 -1281.27112186621 0.012015519531 -1281.38635393188 -0.115232065677 -1281.38744513136 -0.001091199480 -1281.40302588978 -0.015580758416 -1281.40359928214 -0.000573392362 -1281.40368577633 -0.000086494184 -1281.40368894996 -0.000003173635 -1281.40369088572 -0.000001935757 -1281.40369099624 -0.000000110520 -1281.40369101525 -0.000000019010 -1281.40369101634 -0.000000001088 -1281.40369101637 -0.000000000030 -1281.40369101636 0.000000000003 -1281.40369102 14 1.258263522602e+03 -6.530901291411e+03 2.232373095497e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082015. IVT= 169462 IEndB= 169462 NGot= 402653184 MDV= 96115842 LenX= 96115842 LenY= 96066117 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652738 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311919713. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 4.39D+02 9.74D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 1.16D+02 1.83D+00. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 1.09D+00 2.14D-01. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 4.17D-03 9.47D-03. 65 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.83D-06 2.01D-04. 34 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 7.47D-10 2.93D-06. 3 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 2.63D-13 5.73D-08. 3 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 7.95D-16 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 369 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.466 4.365 158.150 -0.008 0.002 111.281 403.560 13.471 315.970 -0.005 -0.014 231.987 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1904.600S 2017-10-26T15:01:55.000+02:00 -24.33618 -24.33276 -24.33276 -24.33257 -24.33256 -24.33168 -24.33129 -24.33083 -10.06266 -10.05965 -10.05895 -10.05893 -10.05744 -10.05742 -10.05625 -10.05455 -10.02718 -10.02323 -10.00180 -10.00144 -1.17787 -1.17339 -1.17146 -1.16740 -1.16516 -1.15982 -1.15692 -1.15607 -0.88328 -0.86742 -0.81093 -0.80677 -0.77717 -0.75237 -0.73154 -0.72320 -0.65716 -0.63372 -0.61799 -0.61439 -0.56301 -0.56168 -0.54755 -0.54423 -0.53531 -0.51732 -0.51413 -0.50605 -0.49658 -0.48949 -0.48558 -0.47406 -0.46872 -0.45204 -0.44095 -0.43711 -0.43056 -0.41975 -0.41837 -0.41670 -0.41408 -0.39546 -0.39196 -0.38658 -0.38376 -0.38063 -0.37914 -0.37336 -0.36354 -0.36178 -0.34250 -0.31771 -0.31107 -0.30734 -0.28617 -0.27334 -0.26965 -0.26820 -0.25763 -0.11807 -0.10564 -0.10479 -0.10022 -0.09214 -0.08465 -0.06215 -0.04309 -0.01600 0.01390 0.01963 0.02957 0.03029 0.03547 0.03734 0.04067 0.04964 0.05919 0.06759 0.07784 0.08275 0.09996 0.15199 0.16418 0.17770 0.19343 0.20169 0.20272 0.21019 0.21258 0.22417 0.22618 0.23523 0.27161 0.28314 0.28776 0.29885 0.30107 0.30537 0.31421 0.32086 0.32386 0.32494 0.33135 0.33568 0.33687 0.33789 0.34252 0.34614 0.34947 0.36873 0.37361 0.37511 0.37583 0.38131 0.38428 0.39844 0.42110 0.42717 0.43409 0.44130 0.46477 0.46537 0.48281 0.48795 0.48805 0.49481 0.51948 0.52187 0.52782 0.53507 0.54202 0.57474 0.63460 0.68477 0.72422 0.74299 0.75988 0.78589 0.80315 0.80404 0.81901 0.82423 0.83071 0.83209 0.85959 0.86680 0.87633 0.88992 0.90076 0.91565 0.92217 0.93781 0.97535 0.97766 0.99161 0.99524 1.00700 1.01947 1.01967 1.02452 1.05612 1.05826 1.06762 1.09679 1.10022 1.11231 1.12722 1.14251 1.15300 1.17791 1.25572 1.34435 1.79067 1.86454 1.89098 1.89580 1.90808 1.92522 1.97008 1.97990 7.34003 8.96700 22.11767 22.31928 22.42870 22.45021 22.45615 22.49058 22.54568 22.56146 22.57920 22.59922 22.69392 22.72871 52.89141 52.92257 52.93479 52.94071 52.94100 52.95374 52.97025 52.97449 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br Br F F F F F F F F C C C C C C C C C C C C 0.120626 0.153905 -0.141266 -0.137804 -0.137804 -0.139106 -0.139279 -0.139278 -0.140427 -0.136927 0.320579 -0.052688 -0.320873 0.161799 0.202430 0.202442 -0.428207 0.060728 0.077513 0.077496 0.410231 0.125911 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 22 Br Br F F F F F F F F C C C C C C C C C C C C 0.120626 0.153905 -0.141266 -0.137804 -0.137804 -0.139106 -0.139279 -0.139278 -0.140427 -0.136927 0.320579 -0.052688 -0.320873 0.161799 0.202430 0.202442 -0.428207 0.060728 0.077513 0.077496 0.410231 0.125911 0.00000 2.97076607e-01 -6.29941774e-01 -2.32598074e-04 2.25465688e+02 4.36466757e+00 1.58150187e+02 -8.12319499e-03 2.16900620e-03 1.11281383e+02 -8.1556 -0.0008 -0.0007 -0.0007 2.2354 3.2835 4.4144 30.6923 36.7689 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 -6.7880 30.6278 36.7678 64.8108 95.3538 107.7128 121.7796 128.8598 145.9863 146.3185 161.9481 194.2397 202.7947 224.9900 255.3436 256.2799 260.1881 265.3762 284.6276 289.1658 323.1657 337.7058 342.8813 371.1722 384.9355 397.6162 426.1227 463.9283 492.2056 543.3242 593.0954 608.5664 620.7598 634.3604 637.6699 689.7911 725.1375 741.7367 779.8048 782.9450 816.8211 923.6196 941.4077 1000.8811 1071.5542 1074.9053 1176.1935 1225.2730 1277.7667 1342.8984 1359.0805 1372.3777 1426.2799 1434.3898 1449.4604 1483.1738 1571.6339 1596.7246 1600.5864 1628.7200 19.1896 30.4678 21.5648 22.3457 18.5054 20.9601 18.5656 58.7957 18.7936 18.6570 19.1969 30.7602 13.4628 14.5306 18.8134 19.1625 20.6919 20.7814 18.0309 18.2235 17.6057 17.1924 12.5903 12.6425 12.8165 12.9722 15.7122 16.0896 16.6712 17.2865 12.8231 12.1313 12.3053 12.1799 13.3711 12.4290 12.3356 13.4269 12.5288 12.1914 13.1322 14.2114 13.3531 13.6621 13.1839 13.6075 12.7507 12.5446 12.3298 12.0176 12.0015 12.3510 12.3546 12.4026 12.2631 12.1318 12.0251 12.0194 12.0232 12.0142 0.0005 0.0168 0.0172 0.0553 0.0991 0.1433 0.1622 0.5752 0.2360 0.2353 0.2966 0.6838 0.3262 0.4334 0.7227 0.7415 0.8253 0.8623 0.8606 0.8978 1.0833 1.1552 0.8721 1.0262 1.1189 1.2083 1.6810 2.0403 2.3796 3.0066 2.6576 2.6471 2.7938 2.8878 3.2034 3.4843 3.8216 4.3524 4.4888 4.4032 5.1623 7.1429 6.9725 8.0637 8.9192 9.2634 10.3930 11.0962 11.8606 12.7690 13.0610 13.7056 14.8077 15.0348 15.1797 15.7239 17.5002 18.0549 18.1480 18.7775 0.0310 0.0127 0.0937 0.0543 0.0006 0.1122 0.0001 0.1135 0.1061 0.0448 0.0155 0.7208 0.1924 2.7609 0.0288 0.0244 0.2242 0.1976 1.2348 2.1052 2.4206 0.8563 3.5700 0.0798 0.1033 0.0376 0.0527 1.9515 0.5673 1.5007 6.0355 0.0002 1.3331 0.0056 54.5801 13.5807 0.6290 51.9119 43.8952 0.1493 0.6708 151.4587 39.3378 120.1853 18.0913 1.1197 29.8849 1.4367 14.5869 1.8768 0.0103 46.5112 324.9396 196.0900 260.0055 30.9362 0.8957 16.4487 0.0201 12.1515 35 35 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 6 6 6 0.00 0.00 0.13 0.00 0.00 0.11 0.00 0.00 -0.23 -0.10 0.38 -0.03 0.10 -0.38 -0.03 0.00 0.00 -0.27 0.10 -0.38 -0.01 -0.10 0.38 -0.01 0.00 0.00 -0.11 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.15 -0.05 0.19 -0.02 0.05 -0.19 -0.02 0.00 0.00 0.01 0.00 0.00 -0.17 0.05 -0.19 -0.01 -0.05 0.19 -0.01 0.00 0.00 -0.09 0.00 0.00 -0.01 0.00 0.00 0.35 0.00 0.00 -0.31 0.00 0.00 0.23 0.24 0.07 0.14 -0.24 -0.07 0.14 0.00 0.00 -0.01 -0.24 -0.07 -0.15 0.24 0.07 -0.15 0.00 0.00 -0.29 0.00 0.00 -0.29 0.00 0.00 0.21 0.00 0.00 0.14 0.00 0.00 0.15 0.00 0.00 0.17 0.12 0.03 0.07 -0.12 -0.03 0.07 0.00 0.00 -0.04 0.00 0.00 0.03 -0.12 -0.03 -0.08 0.12 0.03 -0.08 0.00 0.00 -0.09 0.00 0.00 -0.15 0.18 -0.15 0.00 0.12 0.09 0.00 -0.17 -0.22 0.00 -0.02 -0.18 0.00 -0.02 -0.18 0.00 -0.22 -0.04 0.00 -0.11 0.25 0.00 -0.11 0.25 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