Gaussian 09 GINC-KIMIK2072 CBGUSER 000223113 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.09601279999987 0 1 AuxInfo=1/0/N:15,10,9,11,14,7,12,8,13,1,2,3,4,6,5/E:(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1/rA:22FFFFO1NC3C3C3C3C3C3CC3CHHHHHHH/rB:;;;;;;s6;s7s8;s7;s8;s1s10s11;s2s3s4s7;s5s6;s14;s9;s10;s11;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14608.inp" -scrdir="/scratch/" chk=000223113.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 000223113 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 19 19 19 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 5 6 6 6 7 7 7 8 8 9 10 10 11 11 14 15 15 15 12 13 13 13 14 8 14 19 9 10 13 9 11 16 12 17 12 18 15 20 21 22 1.3314 1.3434 1.3437 1.3437 1.2106 1.4233 1.4243 1.0235 1.3943 1.3997 1.513 1.417 1.4053 1.0893 1.3991 1.0909 1.3938 1.0999 1.5003 1.0989 1.1051 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 14 9 9 10 6 6 9 7 7 8 7 7 12 8 8 12 1 1 10 2 2 2 3 3 4 5 5 6 14 14 14 20 20 21 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 14 19 19 10 13 13 9 11 11 8 16 16 12 17 17 12 18 18 10 11 11 3 4 7 4 7 7 6 15 15 20 21 22 21 22 22 126.0176 115.7345 118.2479 121.5019 120.5899 117.9082 117.2255 122.4739 120.3006 119.5712 120.7226 119.7061 117.1871 121.8089 121.004 117.699 121.0401 121.2609 118.0448 118.215 123.7402 103.5155 103.5153 116.3972 104.0464 113.9524 113.9525 122.0591 124.5971 113.3438 112.7798 109.7093 112.7907 106.5741 108.0433 106.5753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 19 19 8 8 19 19 10 10 13 13 9 9 13 13 9 9 9 10 10 10 6 6 11 11 6 6 9 9 7 7 17 17 8 8 18 18 5 5 5 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 14 14 8 8 8 8 14 14 14 14 9 9 9 9 10 10 10 10 13 13 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 9 11 9 11 5 15 5 15 8 16 8 16 12 17 12 17 2 3 4 2 3 4 7 16 7 16 12 18 12 18 1 11 1 11 1 10 1 10 20 21 22 20 21 22 -179.9843 0.0177 0.0091 -179.9889 -0.0004 179.9975 -179.9937 0.0042 -0.0004 179.9993 179.9997 -0.0006 0.0 -179.9999 180.0 0.0 0.0012 120.3984 -120.3957 -179.9987 -59.6015 59.6043 -179.9972 0.003 0.0009 -179.9989 179.9971 -0.0043 -0.0009 179.9977 180.0 -0.0001 -0.0001 179.9998 -179.9995 0.0005 0.0019 -179.9981 118.5669 -0.0585 -118.6923 -61.431 179.9436 61.3098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 132 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= 5460 NPrTT= 28777 LenC2= 4834 LenP2D= 16508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.87D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00594 0.00763 0.01005 0.01370 0.01377 0.01384 0.01522 0.01783 0.01956 0.02018 0.02087 0.02096 0.02120 0.02124 0.02140 0.07195 0.07499 0.10332 0.10530 0.15269 0.15806 0.16000 0.16000 0.16001 0.16002 0.16007 0.20367 0.23031 0.23567 0.23755 0.24363 0.24840 0.25000 0.25000 0.25000 0.25034 0.27863 0.32146 0.33095 0.33543 0.33801 0.33804 0.34677 0.34851 0.36387 0.37764 0.39805 0.40781 0.42271 0.43482 0.43787 0.45437 0.46009 0.46797 0.49022 0.55240 0.56386 0.56776 0.57971 0.95235 RFO step: Lambda=-4.35957171D-06. 1 2 0.00103505 0.00000051 0.00000045 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 2.65219 2.67343 2.68544 2.68544 2.38629 2.67746 2.65571 1.93316 2.65817 2.67321 2.83887 2.68708 2.68157 2.06929 2.64831 2.06514 2.65168 2.06231 2.88521 2.08959 2.07661 2.08958 2.24104 2.01789 2.02426 2.12075 2.09892 2.06352 2.05071 2.14126 2.09122 2.09313 2.08730 2.10276 2.03657 2.13610 2.11051 2.05532 2.10996 2.11790 2.06093 2.05288 2.16938 1.85687 1.85687 1.97257 1.84071 1.96357 1.96357 2.14967 2.15097 1.98254 1.94128 1.89578 1.94141 1.89815 1.88817 1.89821 -3.14150 0.00011 0.00005 -3.14153 -0.00003 3.14142 -3.14158 -0.00013 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00004 2.10359 -2.10351 -3.14155 -1.03800 1.03809 -3.14157 0.00002 0.00000 -3.14159 3.14157 -0.00002 0.00000 3.14159 3.14159 0.00000 -0.00001 -3.14159 -3.14159 0.00000 0.00001 3.14159 2.08732 -0.00115 -2.08978 -1.05414 3.14058 1.05195 0.00017 -0.00070 -0.00046 -0.00046 -0.00034 0.00041 0.00010 -0.00004 0.00028 0.00022 0.00072 0.00003 0.00021 -0.00009 0.00017 -0.00008 -0.00009 -0.00010 -0.00018 -0.00001 0.00006 -0.00001 0.00011 -0.00016 0.00005 -0.00030 0.00024 0.00006 -0.00017 0.00017 -0.00001 0.00019 -0.00008 -0.00011 0.00009 -0.00009 -0.00001 -0.00008 -0.00004 0.00012 -0.00009 -0.00002 0.00011 -0.00019 -0.00019 0.00044 -0.00010 -0.00001 -0.00001 0.00013 -0.00020 0.00007 0.00014 -0.00007 0.00014 -0.00006 -0.00011 -0.00006 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 0.00007 -0.00007 0.00000 0.00007 -0.00007 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 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00004 0.00010 0.00006 0.00006 0.00004 0.00009 0.00014 -0.00002 0.00002 -0.00002 0.00034 0.00005 0.00003 0.00002 0.00002 0.00004 0.00009 -0.00006 0.00004 0.00003 0.00001 0.00003 0.00052 -0.00019 -0.00032 -0.00003 0.00007 -0.00004 -0.00021 0.00032 -0.00010 0.00007 -0.00001 -0.00006 0.00006 0.00000 -0.00006 0.00009 0.00003 -0.00012 0.00006 0.00003 -0.00009 -0.00016 -0.00016 0.00013 -0.00017 0.00015 0.00015 0.00026 -0.00004 -0.00022 -0.00009 0.00009 -0.00009 0.00004 0.00001 0.00004 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 0.00006 0.00000 -0.00005 0.00005 0.00000 -0.00006 -0.00001 -0.00146 -0.00106 -0.00106 -0.00061 0.00075 0.00014 -0.00004 0.00049 0.00047 0.00157 -0.00001 0.00034 -0.00027 0.00037 -0.00028 -0.00029 -0.00016 -0.00062 -0.00008 0.00016 -0.00008 -0.00061 -0.00048 0.00110 -0.00101 0.00070 0.00031 -0.00020 0.00007 0.00014 0.00061 -0.00022 -0.00039 0.00036 -0.00044 0.00008 -0.00048 -0.00030 0.00078 -0.00036 -0.00003 0.00038 0.00010 0.00010 0.00132 -0.00010 -0.00072 -0.00072 -0.00006 -0.00051 0.00056 0.00111 -0.00062 0.00113 -0.00062 -0.00045 -0.00062 -0.00003 -0.00004 -0.00001 -0.00001 -0.00010 0.00010 -0.00012 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00058 -0.00055 0.00001 0.00058 -0.00056 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00043 0.00005 0.00052 -0.00064 -0.00015 0.00032 -0.00004 -0.00137 -0.00100 -0.00100 -0.00057 0.00084 0.00027 -0.00006 0.00051 0.00045 0.00191 0.00004 0.00038 -0.00025 0.00039 -0.00024 -0.00020 -0.00022 -0.00058 -0.00005 0.00017 -0.00005 -0.00010 -0.00068 0.00077 -0.00104 0.00077 0.00027 -0.00042 0.00038 0.00003 0.00068 -0.00023 -0.00045 0.00042 -0.00044 0.00003 -0.00038 -0.00027 0.00066 -0.00030 0.00001 0.00029 -0.00006 -0.00006 0.00145 -0.00027 -0.00056 -0.00056 0.00020 -0.00055 0.00034 0.00102 -0.00052 0.00104 -0.00058 -0.00044 -0.00058 -0.00003 -0.00004 -0.00001 -0.00001 -0.00010 0.00011 -0.00013 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00058 -0.00056 0.00001 0.00058 -0.00056 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00038 0.00005 0.00047 -0.00058 -0.00015 0.00027 2.65215 2.67206 2.68444 2.68444 2.38572 2.67830 2.65598 1.93309 2.65868 2.67366 2.84078 2.68712 2.68195 2.06904 2.64870 2.06490 2.65148 2.06209 2.88463 2.08954 2.07678 2.08953 2.24094 2.01721 2.02504 2.11971 2.09969 2.06379 2.05029 2.14164 2.09125 2.09381 2.08707 2.10231 2.03699 2.13566 2.11053 2.05494 2.10968 2.11856 2.06063 2.05289 2.16967 1.85681 1.85681 1.97401 1.84044 1.96301 1.96301 2.14988 2.15042 1.98288 1.94230 1.89526 1.94245 1.89757 1.88773 1.89763 -3.14153 0.00007 0.00004 -3.14154 -0.00014 3.14153 3.14148 -0.00005 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00005 2.10417 -2.10406 -3.14154 -1.03743 1.03753 -3.14158 0.00001 0.00000 3.14159 3.14158 -0.00001 0.00000 3.14159 3.14159 0.00000 -0.00001 3.14159 -3.14159 0.00000 0.00000 3.14159 2.08694 -0.00110 -2.08931 -1.05472 3.14042 1.05222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000716 0.000166 0.006654 0.001035 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.560607e-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 1 2 3 4 5 6 6 6 7 7 7 8 8 9 10 10 11 11 14 15 15 15 12 13 13 13 14 8 14 19 9 10 13 9 11 16 12 17 12 18 15 20 21 22 1.4035 1.4147 1.4211 1.4211 1.2628 1.4169 1.4053 1.023 1.4066 1.4146 1.5023 1.4219 1.419 1.095 1.4014 1.0928 1.4032 1.0913 1.5268 1.1058 1.0989 1.1058 -DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 8 8 14 9 9 10 6 6 9 7 7 8 7 7 12 8 8 12 1 1 10 2 2 2 3 3 4 5 5 6 14 14 14 20 20 21 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 14 19 19 10 13 13 9 11 11 8 16 16 12 17 17 12 18 18 10 11 11 3 4 7 4 7 7 6 15 15 20 21 22 21 22 22 128.4019 115.6164 115.9816 121.5102 120.2591 118.2307 117.497 122.6852 119.8178 119.9276 119.5934 120.479 116.687 122.3898 120.9232 117.7614 120.8916 121.347 118.0824 117.6215 124.2961 106.3909 106.3909 113.0198 105.4649 112.5042 112.5045 123.1672 123.2416 113.5912 111.2269 108.6203 111.2346 108.7558 108.1839 108.7592 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 14 14 19 19 8 8 19 19 10 10 13 13 9 9 13 13 9 9 9 10 10 10 6 6 11 11 6 6 9 9 7 7 17 17 8 8 18 18 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 14 8 8 8 8 14 14 14 14 9 9 9 9 10 10 10 10 13 13 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 9 11 9 11 5 15 5 15 8 16 8 16 12 17 12 17 2 3 4 2 3 4 7 16 7 16 12 18 12 18 1 11 1 11 1 10 1 10 20 21 22 20 21 -179.9944 0.0065 0.0029 -179.9961 -0.0019 179.9901 180.0007 -0.0072 -0.0001 -180.0 179.9999 0.0 -0.0001 -179.9999 179.9999 0.0 0.0024 120.5268 -120.5221 -179.9975 -59.4732 59.4779 -179.9989 0.001 0.0002 180.0001 179.999 -0.0011 -0.0001 179.9999 179.9998 0.0002 -0.0004 180.0001 -179.9997 -0.0001 0.0003 179.9999 119.5944 -0.0662 -119.7356 -60.3977 179.9418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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-0.03075 -0.00664 0.05028 0.00795 0.07733 0.12424 0.25011 0.14607 -0.04494 0.00503 -0.16494 -0.85538 0.54308 -1.00486 -0.13507 -0.08039 -0.46442 0.28172 -0.40997 0.36932 1.75824 -0.02715 -0.01533 0.32908 0.36949 0.33816 -0.05500 0.23116 -0.22403 -0.20443 -0.12159 -0.23367 0.04899 0.15638 0.18730 -0.17152 -0.20921 -0.12681 0.07403 0.26407 0.10297 0.19663 -0.17476 -0.06604 0.14128 -0.08405 -0.34645 -0.18225 0.10634 -0.33216 0.05785 -0.40105 0.17026 -0.16442 -0.34919 -0.01576 -0.16547 0.43367 -0.03414 -0.16212 0.26337 0.04562 0.05127 0.10572 0.09063 -0.69723 -0.39626 -0.01502 0.19379 -0.52604 0.87301 -0.04608 0.64768 0.31902 0.04335 0.07634 0.30822 -0.29633 2.05476 0.46364 -0.25188 0.52669 -0.12250 0.75634 0.07635 0.26312 0.13130 0.39131 0.06741 0.36045 -0.31066 0.09574 -0.08482 0.00218 0.04020 -0.00316 -0.09026 -0.03640 -0.05519 -0.09672 -0.01259 0.01238 -0.12603 0.00614 0.00284 0.00592 0.00264 -0.00530 0.00008 0.00211 0.00005 0.00727 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13092 0.86135 1.02492 0.90597 1.43531 1.12167 1.39037 0.49063 0.30636 0.49322 1.13094 0.86129 1.02768 0.89444 1.41767 1.11769 1.41449 0.49424 0.28823 0.49762 1.13095 0.86129 1.02784 0.89834 1.30894 1.40050 1.23793 0.41658 0.48741 0.36807 1.13095 0.86129 1.02784 0.89834 1.30880 1.40059 1.23798 0.41648 0.48749 0.36809 1.13242 0.85926 0.97165 0.83838 1.31289 1.09640 1.01002 0.41734 0.20332 0.36779 1.15916 0.83111 0.82245 0.76033 0.96568 0.97545 1.17030 0.11408 0.19309 0.49351 1.17427 0.81404 0.75690 0.37393 0.88512 0.92839 0.82736 -0.16312 -0.19307 0.22601 1.17438 0.81406 0.76793 0.27712 0.86289 0.91501 0.79889 -0.13157 -0.26120 0.19761 1.17425 0.81403 0.73971 0.60897 0.90597 0.94473 0.80690 0.18232 0.23526 0.25305 1.17426 0.81407 0.74492 0.57268 0.93634 0.92053 0.80450 0.22184 0.10611 0.23842 1.17426 0.81405 0.74624 0.58836 0.96248 0.90872 0.79006 0.15197 0.16415 0.23310 1.17442 0.81390 0.78408 0.26140 0.98623 0.71218 0.83114 -0.17524 0.01777 0.18859 1.17464 0.81377 0.82448 0.25211 0.90498 0.75306 0.72139 0.11551 0.10781 0.08315 1.17453 0.81413 0.79751 0.21644 0.86069 0.90219 0.73433 0.07475 0.02910 0.14724 1.17414 0.81429 0.72444 0.72388 0.91820 0.90911 0.93315 0.21579 0.19944 0.20620 0.51390 0.22741 0.50754 0.20458 0.49220 0.16772 0.49570 0.18737 0.50627 0.24648 0.50238 0.22813 0.50629 0.24653 3.1216 -3.8548 0.0005 4.9602 -91.1854 -81.7751 -86.6596 -17.4931 0.0073 0.0013 -4.6453 4.7649 -0.1196 -17.4931 0.0073 0.0013 22.7527 -17.7474 0.0004 8.8831 -27.7307 -0.0025 -1.8864 3.2709 0.0081 -0.0023 -3562.7518 -1095.8262 -152.8730 -174.7348 0.4074 17.3503 0.2589 0.3653 0.2007 -709.9414 -624.7749 -197.1322 0.0693 0.1205 18.6131 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.09601279999987 AuxInfo=1/0/N:15,10,9,11,14,7,12,8,13,1,2,3,4,6,5/E:(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1/rA:22FFFFO1NC3C3C3C3C3C3CC3CHHHHHHH/rB:;;;;;;s6;s7s8;s7;s8;s1s10s11;s2s3s4s7;s5s6;s14;s9;s10;s11;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.094561 0.000000 5.245851 2.270574 0.000000 5.245900 2.270574 2.261827 0.000000 4.810125 7.120009 7.596005 7.596040 0.000000 4.888422 4.983973 5.870628 5.870584 2.347616 0.000000 3.679246 2.433186 2.431143 2.431148 5.359895 3.721102 0.000000 3.690065 4.187311 4.715510 4.715491 2.976771 1.416853 2.448743 0.000000 4.183153 2.765681 3.522828 3.522801 4.377873 2.426880 1.406643 1.421940 0.000000 2.405308 3.730672 2.997943 2.997988 5.336263 4.271109 1.414602 2.855519 2.461650 0.000000 2.401013 5.062657 5.045378 5.045386 2.877507 2.488492 2.829348 1.419026 2.458087 2.479740 0.000000 1.403477 4.829433 4.302994 4.303028 4.236040 3.738738 2.397039 2.416110 2.779689 1.401424 1.403211 0.000000 4.908941 1.414716 1.421073 1.421074 6.793251 4.948993 1.502263 3.828185 2.522919 2.503666 4.331562 3.771223 0.000000 5.335825 6.387949 7.170752 7.170747 1.262771 1.405339 4.980443 2.540898 3.776623 5.290990 3.057535 4.454237 6.292967 0.000000 6.861656 7.185613 8.252137 8.252163 2.457520 2.454279 6.171863 3.832414 4.842280 6.673033 4.557877 5.941305 7.343147 1.526789 0.000000 5.278104 2.375440 3.760721 3.760671 4.900830 2.650083 2.167728 2.191011 1.095020 3.446219 3.453740 3.874627 2.726386 4.053048 4.813848 0.000000 2.640871 4.128465 2.893794 2.893870 6.338446 5.363910 2.202631 3.948105 3.461831 1.092825 3.461076 2.175388 2.740074 6.363660 7.760983 4.360586 0.000000 2.640073 6.127895 6.103337 6.103346 2.174997 2.756376 3.920592 2.189703 3.453464 3.462392 1.091326 2.180202 5.422748 2.784414 4.302080 4.366144 4.351661 0.000000 5.739565 4.677816 5.895221 5.895140 3.221909 1.022982 3.941225 2.075393 2.538368 4.774176 3.372475 4.491503 4.934427 2.069077 2.510756 2.313034 5.850954 3.761920 0.000000 7.319652 7.102797 8.178161 8.422405 3.180272 2.758183 6.315989 4.122999 4.959502 6.937609 4.989968 6.324510 7.382545 2.185479 1.105764 4.787471 8.022455 4.852444 2.562033 0.000000 7.317725 8.236543 9.203787 9.203568 2.569916 3.373349 7.076929 4.664650 5.798933 7.438025 5.155880 6.559089 8.318577 2.147106 1.098894 5.861126 8.509095 4.683606 3.579980 1.792118 0.000000 7.319855 7.101432 8.421231 8.177332 3.181089 2.757383 6.315166 4.122423 4.958519 6.937165 4.989926 6.324408 7.381483 2.185572 1.105761 4.786102 8.022044 4.852800 2.560468 1.791245 1.792154 0.000000 0.9216382 0.3131669 0.2451284 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= 160 160 160 160 160 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 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= 5460 NPrTT= 28777 LenC2= 4822 LenP2D= 16418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.27D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 160 160 160 160 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -875.268642563511 -875.231882376162 0.036760187348 -875.470829381730 -0.238947005567 -875.493346529307 -0.022517147578 -875.551681458033 -0.058334928726 -875.554513125382 -0.002831667349 -875.554857277339 -0.000344151957 -875.554918761550 -0.000061484211 -875.554922227803 -0.000003466253 -875.554911674813 0.000010552990 -875.554911832377 -0.000000157564 -875.554911809296 0.000000023081 -875.554911868319 -0.000000059023 -875.554911875158 -0.000000006839 -875.554911875477 -0.000000000319 -875.554911875512 -0.000000000035 -875.554911875494 0.000000000018 -875.554911875 17 8.727540874791e+02 -4.053124158783e+03 1.309154159900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 402653184 MDV= 311014720 LenX= 311014720 LenY= 310987383 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22814208e+00 -1.51657905e+00 1.92326078e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 9 9 9 9 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.004161922 0.056777240 -0.000029778 0.020830422 -0.068823192 0.000031358 -0.028275629 0.028746715 0.061966106 -0.028305658 0.028682190 -0.061982067 0.023944772 0.070163206 -0.000020169 0.001068307 0.005005524 0.000000972 -0.009695329 -0.008859097 0.000007280 0.007912982 -0.013463244 0.000004565 0.005040355 -0.003405413 -0.000000271 -0.003518407 0.005068988 -0.000002125 0.010625514 0.006658109 -0.000005564 -0.008451164 -0.042100529 0.000024175 0.036378058 0.013526198 -0.000016676 -0.033908803 -0.063668786 0.000013529 0.019191502 -0.007482661 0.000000002 -0.001952822 -0.003997674 0.000001920 -0.000642516 0.001912107 -0.000000724 -0.006706220 -0.002441892 0.000002252 0.002388375 0.000853870 -0.000001612 -0.003332454 -0.002421259 0.003323778 -0.003407770 0.001701585 0.000003348 -0.003345438 -0.002431984 -0.003320298 0.070163206 0.022910847 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -875.580031312830 -875.580285565065 -0.000254252235 -875.580276726735 0.000008838330 -875.580289729129 -0.000013002395 -875.580244502283 0.000045226846 -875.580243503046 0.000000999237 -875.580244819112 -0.000001316066 -875.580244805878 0.000000013234 -875.580244840107 -0.000000034229 -875.580244841590 -0.000000001483 -875.580244841680 -0.000000000090 -875.580244841682 -0.000000000001 -875.580244842 12 8.717052889616e+02 -4.021549330519e+03 1.294050850498e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 402653184 MDV= 311014720 LenX= 311014720 LenY= 310987383 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -24.317933 -24.310002 -24.309997 -24.290040 -18.766012 -14.072754 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2.396059 1.653236 1.768948 1.821995 2.069006 2.893550 1.656813 3.533564 2.559197 3.204799 1.392963 1.428161 2.393415 1.509456 1.169996 1.494825 1.784515 1.652165 1.188119 1.625873 1.964935 2.236057 1.248861 1.475114 1.100404 1.343080 2.283957 1.386865 1.468575 1.232802 1.531791 1.556259 1.335306 2.168157 1.422465 1.914837 1.957778 2.097758 1.501775 2.381222 2.296257 2.122129 2.739829 1.603653 2.357448 1.431636 1.587526 3.449751 2.119624 2.461231 2.981548 2.153818 2.529725 2.256246 2.551879 2.290211 2.405903 2.469635 2.750083 2.865549 3.317520 2.952321 2.558173 3.064519 2.866056 3.344348 2.868312 3.107959 2.840257 3.363395 3.010175 3.472357 2.886115 3.142070 3.042697 3.055115 2.538703 2.967184 2.845543 3.115642 3.421477 3.021642 3.185774 3.153068 3.121045 2.656486 2.924801 2.814037 3.434650 3.438267 5.041141 6.303404 6.362273 6.426173 6.464557 57.405837 57.402044 57.398461 57.403571 57.406771 57.386751 57.396326 57.399605 57.384618 80.072642 105.846640 135.443131 135.437518 135.434384 135.431948 8.717052889616D+02 PT635.500S Sun Dec 3 22:23:49 2017 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 F F F F O N C C C C C C C C C H H H H H H H -0.160736 -0.144289 -0.137849 -0.137850 -0.209479 -0.485177 0.370168 0.584897 -0.665194 -0.533668 -0.533387 0.405528 0.249095 0.249081 -0.818643 0.258685 0.287881 0.340080 0.316929 0.247247 0.269494 0.247186 0.00000 -14.07275 -10.16409 -10.03621 -10.01608 -9.99626 -9.96883 -9.94975 -9.94536 -9.93733 -9.92602 -1.19733 -1.12369 -1.12039 -1.11629 -0.98049 -0.89556 -0.82378 -0.74838 -0.72633 -0.68939 -0.66080 -0.60988 -0.59352 -0.56375 -0.53677 -0.52361 -0.52308 -0.48590 -0.47771 -0.46388 -0.45438 -0.43955 -0.43348 -0.41231 -0.39900 -0.39848 -0.39012 -0.37961 -0.37795 -0.37672 -0.37061 -0.36925 -0.36897 -0.35550 -0.35212 -0.33809 -0.33137 -0.29949 -0.25783 -0.23109 -0.23050 -0.09222 -0.07714 -0.03640 0.01638 0.01961 0.02779 0.04096 0.04700 0.07719 0.09323 0.09678 0.11047 0.12869 0.13087 0.15274 0.15606 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0.00156 -0.00077 0.00503 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13099 0.86131 1.02710 0.91713 1.42972 1.09188 1.39374 0.49905 0.33710 0.50526 1.13102 0.86124 1.03040 0.91143 1.41649 1.08790 1.40705 0.49946 0.31989 0.50312 1.13104 0.86123 1.03117 0.91489 1.31401 1.38757 1.20404 0.43601 0.49437 0.38728 1.13104 0.86123 1.03117 0.91489 1.31387 1.38769 1.20406 0.43593 0.49444 0.38729 1.13253 0.85918 0.97490 0.86355 1.29910 1.06919 1.00807 0.42475 0.23157 0.38167 1.15914 0.83112 0.82400 0.74784 0.97116 0.98172 1.16802 0.09496 0.19483 0.48396 1.17428 0.81407 0.75759 0.37736 0.88164 0.92074 0.82998 -0.19602 -0.18067 0.23232 1.17439 0.81409 0.76712 0.28533 0.85964 0.91201 0.80110 -0.13794 -0.25024 0.19902 1.17428 0.81403 0.74040 0.61881 0.90081 0.94411 0.79801 0.17180 0.22760 0.24997 1.17429 0.81408 0.74689 0.57725 0.93807 0.91366 0.79429 0.20661 0.10385 0.23189 1.17429 0.81406 0.74881 0.58860 0.96236 0.90372 0.78107 0.15068 0.15478 0.22880 1.17452 0.81391 0.78107 0.31761 0.97570 0.68508 0.82684 -0.18146 0.00973 0.19723 1.17489 0.81370 0.81505 0.36110 0.86775 0.72351 0.69105 0.10733 0.10324 0.08066 1.17459 0.81417 0.79594 0.24623 0.84903 0.89053 0.72392 0.08787 0.02721 0.16083 1.17418 0.81430 0.72454 0.72922 0.91920 0.89567 0.92798 0.22063 0.19126 0.19959 0.51039 0.22902 0.50517 0.20416 0.49559 0.16111 0.49593 0.18139 0.50419 0.25421 0.50418 0.22131 0.50421 0.25430 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 F F F F O N C C C C C C C C C H H H H H H H -0.193287 -0.168004 -0.161604 -0.161604 -0.244512 -0.456768 0.388705 0.575496 -0.639814 -0.500868 -0.507156 0.399764 0.261725 0.229675 -0.796575 0.260589 0.290661 0.343303 0.322676 0.241593 0.274512 0.241493 0.00000 1.08008379e+00 -1.67029298e+00 5.28626092e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7453 -4.2455 0.0013 5.0557 -93.6085 -83.1461 -87.1161 -18.1311 0.0103 0.0022 -5.6516 4.8108 0.8408 -18.1311 0.0103 0.0022 7.8559 -23.1352 0.0082 8.5899 -29.5384 0.0140 -2.3191 2.7714 0.0122 -0.0007 -3642.8767 -1164.0773 -162.7302 -177.6628 0.4697 21.0748 0.2617 0.3862 0.1962 -720.7819 -633.3658 -207.0421 0.0734 0.1266 18.9430 0 -875.5802448 7.928E-9 2.309E-4 -4.2018208,3.5767067,0.6251141,-13.4800144,0.0076395,0.0016335 C01 [X(C9H7F4N1O1)] 1.0800838 -1.670293 0.0005286 @ -0.000010334 0.000174308 -0.000000113 -0.000291562 0.000689251 -0.000000206 0.000203309 -0.000121183 -0.000401448 0.000203492 -0.000120996 0.000401508 0.000032663 -0.000376135 -0.000002375 0.000325746 -0.000342252 -0.000001474 -0.000027794 0.000131017 0.000000198 -0.000227200 0.000009672 -0.000000594 0.000329877 0.000042493 -0.000000374 0.000000498 0.000254246 -0.000000076 0.000003258 0.000475002 0.000000163 0.000201585 -0.000280596 -0.000000035 -0.000702194 -0.000852922 0.000000513 0.000164970 0.000247382 0.000007456 -0.000326768 0.000224121 -0.000003009 0.000017088 0.000089387 -0.000000142 0.000047913 -0.000069063 0.000000013 -0.000047353 -0.000114125 -0.000000044 -0.000107201 0.000053142 -0.000000228 0.000080196 -0.000063021 -0.000036875 0.000049283 0.000014638 -0.000000461 0.000080528 -0.000064366 0.000037603 214.09601279999987 AuxInfo=1/0/N:15,10,9,11,14,7,12,8,13,1,2,3,4,6,5/E:(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1/rA:22FFFFO1NC3C3C3C3C3C3CC3CHHHHHHH/rB:;;;;;;s6;s7s8;s7;s8;s1s10s11;s2s3s4s7;s5s6;s14;s9;s10;s11;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000223113 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H7F4NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.09601279999987 0 1 AuxInfo=1/0/N:15,10,9,11,14,7,12,8,13,1,2,3,4,6,5/E:(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1/rA:22FFFFO1NC3C3C3C3C3C3CC3CHHHHHHH/rB:;;;;;;s6;s7s8;s7;s8;s1s10s11;s2s3s4s7;s5s6;s14;s9;s10;s11;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6890.inp" -scrdir="/scratch/" chk=000223113-Freq.chk nprocshared=4 mem=7GB #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 000223113 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 19 19 19 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000851 0.000233 0.005012 0.001483 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.556744e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 980.2128996703 164 388 164 56 56 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 0 214.09601279999987 AuxInfo=1/0/N:15,10,9,11,14,7,12,8,13,1,2,3,4,6,5/E:(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1/rA:22FFFFO1NC3C3C3C3C3C3CC3CHHHHHHH/rB:;;;;;;s6;s7s8;s7;s8;s1s10s11;s2s3s4s7;s5s6;s14;s9;s10;s11;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.094562 0.000000 5.245851 2.270574 0.000000 5.245900 2.270574 2.261827 0.000000 4.810125 7.120009 7.596004 7.596039 0.000000 4.888423 4.983974 5.870628 5.870584 2.347616 0.000000 3.679247 2.433186 2.431144 2.431148 5.359894 3.721102 0.000000 3.690065 4.187311 4.715510 4.715491 2.976771 1.416853 2.448742 0.000000 4.183153 2.765681 3.522828 3.522800 4.377873 2.426881 1.406643 1.421940 0.000000 2.405308 3.730673 2.997944 2.997988 5.336262 4.271109 1.414602 2.855519 2.461650 0.000000 2.401013 5.062658 5.045379 5.045386 2.877507 2.488493 2.829349 1.419026 2.458088 2.479740 0.000000 1.403477 4.829434 4.302995 4.303029 4.236039 3.738738 2.397039 2.416110 2.779689 1.401424 1.403210 0.000000 4.908941 1.414717 1.421073 1.421073 6.793250 4.948993 1.502263 3.828184 2.522918 2.503665 4.331562 3.771223 0.000000 5.335825 6.387949 7.170752 7.170746 1.262771 1.405339 4.980443 2.540898 3.776624 5.290990 3.057535 4.454237 6.292966 0.000000 6.861657 7.185613 8.252137 8.252164 2.457521 2.454279 6.171863 3.832415 4.842281 6.673034 4.557878 5.941305 7.343148 1.526790 0.000000 5.278104 2.375440 3.760721 3.760671 4.900830 2.650083 2.167728 2.191010 1.095020 3.446219 3.453741 3.874627 2.726386 4.053048 4.813848 0.000000 2.640871 4.128466 2.893794 2.893870 6.338445 5.363910 2.202631 3.948105 3.461831 1.092825 3.461076 2.175388 2.740074 6.363660 7.760983 4.360586 0.000000 2.640073 6.127895 6.103338 6.103345 2.174996 2.756376 3.920592 2.189703 3.453464 3.462392 1.091326 2.180202 5.422747 2.784414 4.302081 4.366145 4.351661 0.000000 5.739565 4.677817 5.895221 5.895140 3.221909 1.022982 3.941225 2.075393 2.538368 4.774176 3.372476 4.491503 4.934427 2.069077 2.510756 2.313034 5.850954 3.761921 0.000000 7.319652 7.102797 8.178161 8.422405 3.180273 2.758183 6.315989 4.122999 4.959502 6.937609 4.989968 6.324510 7.382545 2.185479 1.105763 4.787471 8.022455 4.852444 2.562033 0.000000 7.317725 8.236543 9.203788 9.203568 2.569916 3.373349 7.076929 4.664651 5.798933 7.438025 5.155880 6.559089 8.318577 2.147106 1.098894 5.861127 8.509095 4.683606 3.579980 1.792118 0.000000 7.319855 7.101432 8.421231 8.177332 3.181089 2.757383 6.315165 4.122423 4.958519 6.937165 4.989926 6.324407 7.381483 2.185572 1.105760 4.786102 8.022043 4.852800 2.560468 1.791244 1.792154 0.000000 C9H7F4NO 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 0 214.09601279999987 AuxInfo=1/0/N:15,10,9,11,14,7,12,8,13,1,2,3,4,6,5/E:(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1/rA:22FFFFO1NC3C3C3C3C3C3CC3CHHHHHHH/rB:;;;;;;s6;s7s8;s7;s8;s1s10s11;s2s3s4s7;s5s6;s14;s9;s10;s11;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9216380 0.3131669 0.2451284 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= 5460 NPrTT= 28777 LenC2= 4822 LenP2D= 16418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.27D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -875.281301142829 -875.171086019209 0.110215123620 -875.482587258943 -0.311501239735 -875.505127138687 -0.022539879744 -875.575724700023 -0.070597561335 -875.579796451724 -0.004071751701 -875.580230785472 -0.000434333749 -875.580308935925 -0.000078150453 -875.580317286420 -0.000008350494 -875.580228391972 0.000088894448 -875.580228437660 -0.000000045689 -875.580228524358 -0.000000086698 -875.580228616096 -0.000000091738 -875.580228629226 -0.000000013129 -875.580228629771 -0.000000000545 -875.580228629815 -0.000000000044 -875.580228629833 -0.000000000018 -875.580228630 17 8.717053385725e+02 -4.021549325128e+03 1.294050858256e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884713. IVT= 101518 IEndB= 101518 NGot= 939524096 MDV= 847885364 LenX= 847885364 LenY= 847858027 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= 13530 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789962. 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= 13530 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= 8.77D-15 1.45D-09 XBig12= 3.19D+02 1.08D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.77D-15 1.45D-09 XBig12= 8.41D+01 2.25D+00. 66 vectors produced by pass 2 Test12= 8.77D-15 1.45D-09 XBig12= 6.37D-01 1.16D-01. 66 vectors produced by pass 3 Test12= 8.77D-15 1.45D-09 XBig12= 3.27D-04 2.00D-03. 57 vectors produced by pass 4 Test12= 8.77D-15 1.45D-09 XBig12= 8.70D-08 4.27D-05. 13 vectors produced by pass 5 Test12= 8.77D-15 1.45D-09 XBig12= 1.12D-11 3.43D-07. 3 vectors produced by pass 6 Test12= 8.77D-15 1.45D-09 XBig12= 1.93D-15 8.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 337 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.531 -9.979 120.162 0.001 0.000 56.009 277.186 -3.348 255.586 0.001 0.002 88.204 (Enter /mnt/data/applications/G09/g09/l716.exe) PT862.900S Sun Dec 3 22:27:31 2017 -24.31793 -24.31000 -24.31000 -24.29004 -18.76601 -14.07275 -10.16409 -10.03621 -10.01608 -9.99626 -9.96882 -9.94975 -9.94536 -9.93733 -9.92602 -1.19733 -1.12369 -1.12039 -1.11629 -0.98049 -0.89556 -0.82378 -0.74838 -0.72633 -0.68938 -0.66080 -0.60988 -0.59352 -0.56375 -0.53677 -0.52361 -0.52308 -0.48590 -0.47771 -0.46388 -0.45438 -0.43955 -0.43348 -0.41231 -0.39900 -0.39848 -0.39012 -0.37961 -0.37795 -0.37672 -0.37061 -0.36925 -0.36897 -0.35550 -0.35212 -0.33809 -0.33137 -0.29949 -0.25783 -0.23109 -0.23050 -0.09223 -0.07714 -0.03639 0.01638 0.01961 0.02779 0.04096 0.04701 0.07719 0.09323 0.09678 0.11047 0.12870 0.13087 0.15274 0.15606 0.15891 0.17077 0.19243 0.20436 0.22793 0.22935 0.23569 0.23799 0.24051 0.26224 0.27287 0.27818 0.28204 0.29416 0.29470 0.30986 0.32458 0.33788 0.34424 0.35442 0.36111 0.36615 0.38271 0.39383 0.40587 0.40661 0.42495 0.42534 0.46251 0.47742 0.49571 0.53651 0.55079 0.56166 0.57723 0.59236 0.62434 0.64200 0.65792 0.69594 0.74132 0.74927 0.75663 0.77033 0.77469 0.79947 0.83497 0.84518 0.86070 0.88456 0.90531 0.90895 0.94282 0.94506 0.95126 0.97940 1.00335 1.02340 1.02990 1.03308 1.05611 1.07113 1.07802 1.09674 1.13196 1.14727 1.18416 1.21198 1.28108 1.30971 1.35333 1.42443 1.64174 1.75887 1.84701 1.92528 2.17952 22.19697 22.38013 22.38865 22.49183 22.54006 22.58878 22.62790 22.65898 22.73996 31.46227 41.51528 52.88860 52.92400 52.97836 53.05244 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 F F F F O N C C C C C C C C C H H H H H H H -0.193291 -0.168005 -0.161601 -0.161600 -0.244536 -0.456808 0.388673 0.575491 -0.639725 -0.500831 -0.507217 0.399782 0.261704 0.229741 -0.796577 0.260563 0.290645 0.343320 0.322681 0.241591 0.274511 0.241491 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 F F F F O N C C C C C C C C C -0.193291 -0.168005 -0.161601 -0.161600 -0.244536 -0.134127 0.388673 0.575491 -0.379162 -0.210187 -0.163897 0.399782 0.261704 0.229741 -0.038985 0.00000 1.11209792e+00 -1.64913134e+00 -1.44399575e-05 1.59530885e+02 -9.97915581e+00 1.20162031e+02 1.15154779e-03 -7.94585080e-05 5.60088892e+01 -69.9250 -11.3767 -6.8357 -6.0659 -1.9247 -0.0005 0.0006 0.0008 56.0986 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 -69.9237 -9.7554 56.0877 76.5430 107.5007 123.5475 168.3546 229.1780 242.5169 250.3834 286.4531 308.3648 329.5119 374.0665 439.9710 452.6865 498.9007 519.0492 554.3820 563.0301 603.9182 616.2735 618.8318 661.5837 693.1239 696.1202 829.6124 862.0469 889.6279 927.1157 927.4072 953.1431 983.2565 990.5882 1001.8244 1033.5253 1048.0451 1080.6745 1133.1670 1205.1271 1240.2437 1266.2297 1337.9532 1376.7190 1395.7748 1425.2072 1450.9467 1466.8094 1474.7724 1522.5038 1607.2319 1629.3941 1642.3600 2989.2144 3074.6512 3140.1290 3153.5713 3186.0096 3196.1185 3527.2807 1.0476 14.7444 8.2379 3.9951 6.6095 7.4171 9.6432 5.5553 13.9646 3.8936 5.3413 8.0094 8.3089 7.1655 8.1714 11.3807 7.8556 5.4554 6.1577 3.2966 4.5806 2.5076 13.0583 1.5487 2.1404 6.1201 8.3532 1.5225 1.5673 1.4357 5.6391 2.7560 5.8713 11.5822 2.6417 1.6746 5.9616 2.3039 1.7324 2.3629 2.1461 1.2958 5.9902 1.2319 4.9386 3.4679 1.2032 1.0464 4.1321 2.1147 6.1828 6.4941 5.4646 1.0385 1.0984 1.0980 1.0921 1.0941 1.0938 1.0768 0.0030 0.0008 0.0153 0.0138 0.0450 0.0667 0.1610 0.1719 0.4839 0.1438 0.2582 0.4487 0.5315 0.5907 0.9320 1.3741 1.1520 0.8660 1.1150 0.6157 0.9843 0.5611 2.9463 0.3994 0.6059 1.7473 3.3873 0.6666 0.7308 0.7271 2.8576 1.4752 3.3444 6.6962 1.5621 1.0539 3.8581 1.5853 1.3106 2.0219 1.9450 1.2241 6.3179 1.3757 5.6687 4.1502 1.4924 1.3265 5.2950 2.8881 9.4100 10.1583 8.6845 5.4671 6.1177 6.3787 6.3993 6.5433 6.5834 7.8934 0.0495 0.0304 9.8675 2.1359 5.0813 0.2146 0.6515 0.4701 1.2435 0.8731 3.1021 0.1079 1.0154 12.3635 0.6266 2.2481 3.0760 17.5928 3.7661 1.8005 1.1641 21.2947 12.2458 46.2298 27.7724 1.5915 51.6494 24.2132 70.0781 40.6533 33.5091 24.7699 2.0725 220.4189 205.8246 8.9109 37.2432 59.6556 54.3048 197.1662 69.5275 35.3386 196.5910 50.6501 206.8363 28.2193 31.0069 21.3571 125.8306 348.2220 83.4030 99.0623 104.8129 5.6149 12.2384 5.3697 2.8217 3.1932 22.9507 17.0299 9 9 9 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