Gaussian 09 GINC-KIMIK2102 CBGUSER 000137581 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 253.09582239999986 0 1 AuxInfo=1/0/N:17,15,16,12,13,14,9,8,10,11,1,2,3,4,5,6,7/E:(2,3)(4,5)(9,10)(12,13,14,15,16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:24FFFFFFFCC3CCC3C3C3C3C3CHHHHHHH/rB:;;;;;;s1;s8;s2s3s4s8;s5s6s7s8;s9;s9;;s12s14;s13s14;s14;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22829.inp" -scrdir="/scratch/" chk=000137581.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000137581 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 6 7 8 8 8 9 9 12 12 13 13 14 14 14 15 16 17 17 17 8 10 10 10 11 11 11 9 10 11 12 13 15 18 16 19 15 16 17 20 21 22 23 24 1.3873 1.3521 1.3496 1.3533 1.3533 1.3495 1.3521 1.4915 1.5377 1.5376 1.395 1.3949 1.3949 1.0853 1.395 1.0864 1.3948 1.3949 1.4912 1.0868 1.0869 1.0953 1.0954 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 1 9 9 10 8 8 12 2 2 2 3 3 4 5 5 5 6 6 7 9 9 15 9 9 16 15 15 16 12 12 14 13 13 14 14 14 14 22 22 23 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 9 10 11 10 11 11 12 13 13 3 4 8 4 8 8 6 7 8 7 8 8 15 18 18 16 19 19 16 17 17 14 20 20 14 21 21 22 23 24 23 24 24 112.025 104.2675 104.2528 112.6197 112.6379 110.4154 120.0252 119.9799 119.9949 107.7946 107.1868 110.5159 107.2 112.0976 111.8123 107.2009 107.1796 111.8081 107.7919 112.1081 110.5179 120.0067 121.9019 118.0886 119.9955 121.1877 118.8167 120.0036 119.9927 120.0037 119.9976 119.3293 120.6726 120.0017 119.321 120.6772 111.1488 111.1486 110.0717 106.9808 108.6953 108.6943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 1 1 10 10 11 11 1 1 1 9 9 9 11 11 11 1 1 1 9 9 9 10 10 10 8 8 13 13 8 8 12 12 9 9 18 18 9 9 19 19 16 16 17 17 15 15 17 17 15 15 15 16 16 16 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 17 12 13 12 13 12 13 2 3 4 2 3 4 2 3 4 5 6 7 5 6 7 5 6 7 15 18 15 18 16 19 16 19 14 20 14 20 14 21 14 21 12 20 12 20 13 21 13 21 22 23 24 22 23 24 177.1661 -2.8406 60.0009 -120.0059 -65.6751 114.3181 -61.68 178.0485 57.6337 59.998 -60.2735 179.3117 -173.1313 66.5972 -53.8176 -178.318 61.2617 -59.0149 60.0033 -60.417 179.3065 -66.8572 172.7225 52.446 -179.9926 0.6365 0.0141 -179.3568 -179.9975 -0.0873 -0.0043 179.906 -0.0145 -179.7533 179.3801 -0.3587 -0.0051 179.8669 -179.9175 -0.0455 0.0051 179.7403 -179.9495 -0.2143 0.0047 -179.8655 179.9593 0.0891 -149.6295 -30.5906 89.8893 30.4159 149.4548 -90.0653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 144 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 24 24 24 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= 6786 NPrTT= 35889 LenC2= 6125 LenP2D= 20748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.06D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.00587 0.00858 0.00887 0.01600 0.01682 0.02143 0.02155 0.02156 0.02156 0.02157 0.02157 0.02161 0.04472 0.07081 0.07318 0.07576 0.08018 0.08138 0.08502 0.08724 0.09507 0.15765 0.15993 0.16000 0.16001 0.16013 0.16041 0.16102 0.18868 0.20826 0.21271 0.22001 0.22555 0.24101 0.24423 0.24997 0.25001 0.25055 0.25107 0.26337 0.28622 0.28811 0.30480 0.33401 0.33899 0.34206 0.34279 0.34318 0.35146 0.35180 0.35283 0.35521 0.38461 0.42262 0.42770 0.43082 0.46541 0.46626 0.46801 0.47651 0.52544 0.54434 0.54524 0.54828 0.55587 RFO step: Lambda=-3.60862421D-07. 1 2 0.00066580 0.00000034 0.00000041 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.73898 2.65055 2.66572 2.64807 2.66508 2.65070 2.64878 2.88274 2.96216 2.96288 2.67836 2.67301 2.66301 2.06620 2.66394 2.06518 2.68065 2.67943 2.86647 2.07110 2.07124 2.08573 2.08578 2.09251 1.91932 1.81742 1.81869 1.96742 1.96131 1.96739 2.11845 2.07630 2.08843 1.87786 1.87306 1.91821 1.87299 1.94960 1.96816 1.87772 1.87337 1.94930 1.87351 1.91627 1.96972 2.08948 2.11137 2.08234 2.09283 2.09303 2.09732 2.05863 2.11127 2.11314 2.11966 2.07829 2.08524 2.11733 2.08009 2.08577 1.94797 1.94751 1.93297 1.88794 1.87214 1.87187 3.11098 -0.03267 1.09149 -2.05216 -1.15482 1.98472 -1.15780 3.04236 0.93120 0.92193 -1.16110 3.01093 -3.11811 1.08205 -1.02911 -3.07725 1.12455 -0.96470 1.12861 -0.95278 -3.04203 -1.11772 3.08408 0.99483 3.13973 -0.00450 0.00021 3.13917 -3.14008 0.00567 -0.00051 -3.13794 -0.00304 3.13767 3.14115 -0.00133 0.00364 -3.13723 3.14106 0.00019 0.00598 -3.13473 -3.11711 0.02537 -0.00628 3.13459 3.11679 -0.02552 -2.64323 -0.52857 1.55537 0.51745 2.63210 -1.56714 0.00010 -0.00015 0.00011 -0.00007 0.00000 -0.00011 -0.00001 0.00004 0.00015 0.00015 -0.00001 0.00007 0.00000 0.00005 0.00003 0.00001 0.00005 0.00003 0.00004 0.00002 0.00001 0.00003 0.00004 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00005 0.00001 -0.00008 0.00009 0.00004 0.00001 -0.00008 0.00000 -0.00007 0.00009 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00004 -0.00001 -0.00003 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00004 0.00003 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 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00025 0.00003 -0.00017 0.00003 -0.00008 -0.00005 0.00002 0.00010 0.00014 0.00013 0.00001 0.00004 0.00003 0.00001 0.00003 0.00001 0.00002 0.00001 0.00006 0.00000 0.00000 0.00001 0.00001 0.00000 0.00015 0.00006 0.00009 -0.00005 -0.00008 -0.00015 0.00013 -0.00006 -0.00007 0.00018 0.00014 -0.00017 0.00003 -0.00005 -0.00010 0.00019 0.00003 -0.00015 0.00012 -0.00010 -0.00007 0.00003 0.00002 -0.00005 0.00005 0.00001 -0.00007 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00004 -0.00008 -0.00019 -0.00023 0.00012 0.00008 -0.00032 -0.00040 -0.00033 -0.00012 -0.00020 -0.00013 -0.00039 -0.00047 -0.00040 0.00061 0.00053 0.00049 0.00041 0.00033 0.00029 0.00067 0.00059 0.00055 0.00002 0.00003 0.00006 0.00006 -0.00002 0.00001 -0.00006 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00004 -0.00004 -0.00005 -0.00004 -0.00005 0.00005 0.00005 0.00004 0.00005 0.00010 0.00004 0.00007 0.00011 0.00005 0.00008 0.00056 -0.00048 0.00038 -0.00036 -0.00001 -0.00026 -0.00024 -0.00003 0.00036 0.00039 -0.00004 0.00008 -0.00003 0.00013 0.00005 0.00005 0.00011 0.00002 0.00007 0.00004 0.00003 0.00009 0.00011 0.00001 0.00006 0.00015 0.00011 -0.00021 -0.00011 0.00004 0.00002 0.00001 -0.00002 -0.00012 0.00002 0.00000 0.00002 -0.00041 0.00048 -0.00012 0.00006 -0.00014 0.00000 -0.00020 0.00038 -0.00003 -0.00002 0.00005 0.00008 0.00005 -0.00013 -0.00002 -0.00001 0.00004 0.00007 -0.00013 0.00006 -0.00008 -0.00006 0.00013 -0.00014 -0.00008 0.00008 0.00000 0.00010 0.00005 -0.00013 -0.00010 -0.00023 -0.00021 -0.00001 0.00001 -0.00071 -0.00030 -0.00037 -0.00065 -0.00024 -0.00031 -0.00095 -0.00053 -0.00060 0.00004 0.00040 0.00029 -0.00005 0.00032 0.00020 0.00029 0.00066 0.00055 0.00012 0.00011 0.00009 0.00008 -0.00012 -0.00010 -0.00009 -0.00008 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00006 -0.00002 -0.00007 -0.00010 -0.00008 -0.00012 -0.00010 0.00011 0.00016 0.00012 0.00017 -0.00085 -0.00100 -0.00093 -0.00086 -0.00101 -0.00095 0.00031 -0.00046 0.00021 -0.00033 -0.00009 -0.00031 -0.00022 0.00007 0.00050 0.00052 -0.00003 0.00012 0.00000 0.00014 0.00008 0.00006 0.00013 0.00003 0.00013 0.00005 0.00003 0.00011 0.00013 0.00001 0.00022 0.00021 0.00020 -0.00026 -0.00018 -0.00011 0.00014 -0.00005 -0.00009 0.00006 0.00016 -0.00018 0.00005 -0.00046 0.00038 0.00006 0.00009 -0.00029 0.00012 -0.00029 0.00032 0.00000 0.00000 0.00000 0.00013 0.00006 -0.00020 -0.00004 0.00000 0.00005 0.00009 -0.00016 0.00007 -0.00009 -0.00006 0.00015 -0.00015 -0.00009 0.00012 -0.00003 0.00011 0.00006 -0.00017 -0.00019 -0.00042 -0.00043 0.00011 0.00009 -0.00103 -0.00070 -0.00070 -0.00077 -0.00044 -0.00044 -0.00134 -0.00100 -0.00101 0.00064 0.00094 0.00078 0.00035 0.00065 0.00049 0.00096 0.00125 0.00110 0.00014 0.00013 0.00016 0.00015 -0.00014 -0.00009 -0.00015 -0.00010 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00006 -0.00005 -0.00011 -0.00015 -0.00014 -0.00016 -0.00015 0.00015 0.00021 0.00016 0.00022 -0.00075 -0.00096 -0.00086 -0.00076 -0.00096 -0.00087 2.73930 2.65009 2.66593 2.64774 2.66499 2.65038 2.64856 2.88281 2.96267 2.96340 2.67833 2.67313 2.66301 2.06634 2.66402 2.06524 2.68077 2.67946 2.86660 2.07115 2.07126 2.08583 2.08591 2.09252 1.91953 1.81764 1.81889 1.96716 1.96113 1.96728 2.11859 2.07625 2.08834 1.87793 1.87322 1.91803 1.87304 1.94915 1.96854 1.87779 1.87346 1.94902 1.87362 1.91598 1.97004 2.08948 2.11137 2.08234 2.09296 2.09309 2.09712 2.05858 2.11126 2.11319 2.11975 2.07812 2.08531 2.11724 2.08002 2.08592 1.94782 1.94742 1.93308 1.88791 1.87225 1.87193 3.11081 -0.03285 1.09107 -2.05259 -1.15471 1.98481 -1.15882 3.04166 0.93050 0.92116 -1.16154 3.01049 -3.11944 1.08104 -1.03012 -3.07660 1.12549 -0.96392 1.12896 -0.95213 -3.04154 -1.11676 3.08533 0.99593 3.13987 -0.00436 0.00037 3.13931 -3.14022 0.00558 -0.00066 -3.13805 -0.00305 3.13766 3.14115 -0.00133 0.00363 -3.13729 3.14101 0.00009 0.00584 -3.13486 -3.11726 0.02522 -0.00612 3.13480 3.11696 -0.02531 -2.64398 -0.52953 1.55451 0.51669 2.63114 -1.56801 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000039 0.002743 0.000666 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.194006e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 6 7 8 8 8 9 9 12 12 13 13 14 14 14 15 16 17 17 17 8 10 10 10 11 11 11 9 10 11 12 13 15 18 16 19 15 16 17 20 21 22 23 24 1.4494 1.4026 1.4106 1.4013 1.4103 1.4027 1.4017 1.5255 1.5675 1.5679 1.4173 1.4145 1.4092 1.0934 1.4097 1.0928 1.4185 1.4179 1.5169 1.096 1.0961 1.1037 1.1037 1.1073 -DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 1 9 9 10 8 8 12 2 2 2 3 3 4 5 5 5 6 6 7 9 9 15 9 9 16 15 15 16 12 12 14 13 13 14 14 14 14 22 22 23 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 9 10 11 10 11 11 12 13 13 3 4 8 4 8 8 6 7 8 7 8 8 15 18 18 16 19 19 16 17 17 14 20 20 14 21 21 22 23 24 23 24 24 109.9688 104.1307 104.2033 112.7249 112.375 112.7231 121.3783 118.9631 119.6585 107.5937 107.3185 109.9052 107.3147 111.704 112.7673 107.5856 107.3362 111.6868 107.3441 109.7944 112.8568 119.7182 120.9726 119.309 119.9102 119.9218 120.1675 117.9506 120.9667 121.074 121.4476 119.077 119.4754 121.3139 119.1803 119.5058 111.6104 111.5841 110.7509 108.171 107.2657 107.2504 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 1 1 10 10 11 11 1 1 1 9 9 9 11 11 11 1 1 1 9 9 9 10 10 10 8 8 13 13 8 8 12 12 9 9 18 18 9 9 19 19 16 16 17 17 15 15 17 17 15 15 15 16 16 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 12 13 12 13 12 13 2 3 4 2 3 4 2 3 4 5 6 7 5 6 7 5 6 7 15 18 15 18 16 19 16 19 14 20 14 20 14 21 14 21 12 20 12 20 13 21 13 21 22 23 24 22 23 178.2462 -1.8717 62.5378 -117.5802 -66.1661 113.7159 -66.3369 174.3143 53.3539 52.8226 -66.5262 172.5134 -178.6545 61.9967 -58.9637 -176.3133 64.4321 -55.2733 64.6644 -54.5902 -174.2956 -64.0404 176.7049 56.9996 179.8933 -0.2577 0.0121 179.861 -179.9133 0.3251 -0.0292 -179.7909 -0.1741 179.7753 179.9744 -0.0762 0.2086 -179.75 179.9697 0.0111 0.3427 -179.6065 -178.5972 1.4536 -0.3596 179.5989 178.5791 -1.4624 -151.4458 -30.285 89.1163 29.6476 150.8083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.09582239999986 AuxInfo=1/0/N:17,15,16,12,13,14,9,8,10,11,1,2,3,4,5,6,7/E:(2,3)(4,5)(9,10)(12,13,14,15,16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:24FFFFFFFCC3CCC3C3C3C3C3CHHHHHHH/rB:;;;;;;s1;s8;s2s3s4s8;s5s6s7s8;s9;s9;;s12s14;s13s14;s14;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.708236 0.000000 3.525694 2.182881 0.000000 2.693199 2.177383 2.175501 0.000000 3.526700 4.240875 2.790151 3.427976 0.000000 2.729938 4.756971 4.249341 4.076947 2.175522 0.000000 2.682386 4.040532 3.387056 2.464028 2.177277 2.182728 0.000000 1.387261 2.376979 2.397301 2.396270 2.396237 2.397365 2.376911 0.000000 2.387634 2.904944 2.934420 3.710357 2.929101 2.936159 3.697253 1.491465 0.000000 2.310913 1.352141 1.349570 1.353270 2.978570 3.725665 2.819126 1.537662 2.520513 0.000000 2.310652 3.714264 2.978926 2.856149 1.353344 1.349508 1.352061 1.537623 2.520748 2.525504 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13096 0.86128 1.02430 0.92390 1.40649 1.42171 1.10290 0.46749 0.48892 0.32404 1.13098 0.86123 1.03240 0.89441 1.38237 1.20436 1.34829 0.46566 0.34905 0.44331 1.13097 0.86125 1.02991 0.89917 1.40970 1.40943 1.12084 0.48279 0.48653 0.29437 1.13098 0.86123 1.03230 0.89559 1.10519 1.42287 1.40774 0.28700 0.48168 0.48130 1.13097 0.86126 1.03004 0.89905 1.40865 1.41429 1.11555 0.48335 0.49090 0.29285 1.13098 0.86123 1.03255 0.89378 1.38583 1.18148 1.36815 0.46755 0.33456 0.45407 1.13098 0.86123 1.03208 0.89552 1.10603 1.42281 1.40801 0.28674 0.48192 0.48093 1.17434 0.81370 0.75550 0.57140 0.96934 0.89805 0.68709 0.06890 0.08467 0.04992 1.17422 0.81390 0.74547 0.39070 0.86141 0.84802 0.94806 -0.16111 0.22741 -0.16589 1.17463 0.81386 0.82101 0.21830 0.76260 0.86940 0.74168 0.07700 0.09248 0.08924 1.17464 0.81385 0.82145 0.21774 0.76351 0.85986 0.74999 0.07894 0.09014 0.08992 1.17433 0.81395 0.75401 0.53032 0.94691 0.75651 0.93730 0.04449 0.21858 0.11473 1.17435 0.81399 0.75316 0.54291 0.93172 0.75139 0.94883 0.05243 0.21910 0.18463 1.17439 0.81398 0.76344 0.35608 0.92190 0.74276 0.93017 -0.13033 0.19622 -0.23976 1.17434 0.81398 0.75117 0.54917 0.92643 0.76924 0.94158 0.09456 0.23855 0.16649 1.17435 0.81401 0.75183 0.54340 0.92992 0.77018 0.93634 0.12574 0.23753 0.11223 1.17414 0.81429 0.72544 0.71848 0.88202 0.93428 0.94252 0.14058 0.23136 0.24397 0.51683 0.21912 0.51579 0.21331 0.51910 0.23307 0.51908 0.23223 0.51316 0.25772 0.51323 0.25708 0.51063 0.24548 -4.3404 -0.0761 -0.3978 4.3593 -88.1180 -101.1115 -91.3620 0.2371 -0.7397 -0.8437 5.4125 -7.5810 2.1685 0.2371 -0.7397 -0.8437 -28.1946 -0.7994 2.7009 14.0733 -0.9843 -1.0345 -3.5510 0.3991 -0.9661 1.2330 -2880.6049 -775.5646 -551.5572 2.7144 -12.1708 4.5248 3.8267 -8.1068 -3.1343 -646.3013 -571.0866 -232.4431 -1.9676 -1.1595 -3.0172 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.09582239999986 AuxInfo=1/0/N:17,15,16,12,13,14,9,8,10,11,1,2,3,4,5,6,7/E:(2,3)(4,5)(9,10)(12,13,14,15,16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:24FFFFFFFCC3CCC3C3C3C3C3CHHHHHHH/rB:;;;;;;s1;s8;s2s3s4s8;s5s6s7s8;s9;s9;;s12s14;s13s14;s14;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.825171 0.000000 3.650741 2.270090 0.000000 2.747126 2.258568 2.264985 0.000000 3.652829 4.344832 2.820212 3.622285 0.000000 2.805079 4.863884 4.342357 4.300439 2.269767 0.000000 2.768709 4.303746 3.561655 2.756706 2.265331 2.259306 0.000000 1.449408 2.433410 2.466257 2.474026 2.466057 2.432149 2.475932 0.000000 2.436813 2.901069 3.066380 3.813094 3.041815 2.908193 3.812682 1.525481 0.000000 2.380586 1.402608 1.410636 1.401300 3.067494 3.828384 3.018463 1.567508 2.575199 0.000000 2.382065 3.830188 3.048177 3.034427 1.410302 1.402689 1.401675 1.567888 2.570274 2.610372 0.000000 3.771508 3.544759 3.030893 4.526488 3.033402 3.615413 4.537656 2.566607 1.417328 3.189383 3.213997 0.000000 2.708635 3.576480 4.360746 4.760168 4.306042 3.518178 4.745881 2.533318 1.414498 3.634376 3.599709 2.448203 0.000000 5.042411 5.060884 5.326125 6.545672 5.280171 5.063574 6.539720 4.377222 2.851979 5.198222 5.185887 2.466566 2.464813 0.000000 4.875605 4.582730 4.305865 5.867418 4.289195 4.638335 5.873663 3.853728 2.444371 4.494678 4.507411 1.409205 2.815861 1.418537 0.000000 4.116424 4.608166 5.320757 6.049249 5.261496 4.564922 6.036008 3.833258 2.444717 4.819524 4.789451 2.818784 1.409695 1.417891 2.430664 0.000000 6.513191 6.444204 6.719476 8.037632 6.657077 6.423235 8.020069 5.893827 4.368657 6.675656 6.650277 3.856581 3.856429 1.516869 2.554886 2.555682 0.000000 4.195435 3.684779 2.473752 4.322847 2.529428 3.802905 4.347882 2.798210 2.190740 3.081854 3.137350 1.093387 3.446243 3.447871 2.165610 3.912020 4.719800 0.000000 2.289749 3.724871 4.846212 4.730844 4.785679 3.624300 4.709918 2.726029 2.176532 3.844103 3.795098 3.439183 1.092846 3.452019 3.908700 2.174839 4.729409 4.353173 0.000000 5.865916 5.330359 4.749085 6.572042 4.749936 5.415107 6.585383 4.729599 3.432755 5.208890 5.235413 2.165226 3.911803 2.177932 1.095981 3.427254 2.760288 2.477074 5.004641 0.000000 4.713675 5.368921 6.323647 6.859464 6.255697 5.302254 6.841928 4.699387 3.432939 5.703348 5.664405 3.914796 2.166846 2.177739 3.427628 1.096051 2.762447 5.008057 2.493302 4.338775 0.000000 6.808707 6.736936 7.339227 8.476547 7.454439 7.039275 8.612735 6.386363 4.890411 7.144863 7.287578 4.615902 4.113102 2.179973 3.429997 2.722467 1.103720 5.555595 4.813088 3.756570 2.519265 0.000000 7.166569 6.719200 6.828817 8.378930 6.982129 7.076707 8.530016 6.394057 4.889023 6.984144 7.154551 4.112565 4.612804 2.179668 2.722897 3.428136 1.103749 4.800637 5.559872 2.520403 3.755116 1.787814 0.000000 6.966736 7.232469 7.337798 8.636615 6.862070 6.473100 8.279525 6.356117 4.860312 7.304367 6.896450 4.343680 4.347114 2.171922 3.078581 3.084299 1.107310 5.162861 5.178366 3.188269 3.198975 1.780398 1.780246 0.000000 0.7525092 0.3234611 0.2936760 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 183 183 183 183 183 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6786 NPrTT= 35889 LenC2= 6077 LenP2D= 20470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 8.00D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1082.70576699191 -1082.72341340868 -0.017646416770 -1082.99790657085 -0.274493162167 -1083.01218221397 -0.014275643121 -1083.01964214110 -0.007459927132 -1083.02113004531 -0.001487904209 -1083.02115463498 -0.000024589665 -1083.02115833431 -0.000003699332 -1083.02126033622 -0.000102001911 -1083.02126092248 -0.000000586260 -1083.02126088019 0.000000042289 -1083.02126100007 -0.000000119883 -1083.02126100199 -0.000000001915 -1083.02126100221 -0.000000000218 -1083.02126100221 0.000000000000 -1083.02126100223 -0.000000000027 -1083.02126100 16 1.079823004255e+03 -5.361181526029e+03 1.796676358060e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137172. IVT= 122742 IEndB= 122742 NGot= 2818572288 MDV= 2673600837 LenX= 2673600837 LenY= 2673566540 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.70765639e+00 -2.99225304e-02 -1.56513389e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.006297407 -0.001479893 0.042588679 -0.018711809 0.034070521 0.022829399 -0.007934785 0.006409311 -0.049779126 0.044173581 0.003799252 0.008211560 -0.008982099 -0.001887133 -0.048738999 -0.017973924 -0.034883087 0.022605954 0.046436155 -0.005731703 0.007753820 -0.004251097 -0.001244734 -0.019247605 0.002280791 0.000603079 0.001250842 -0.006865346 -0.016670179 0.010161781 -0.007473560 0.017879826 0.006782662 -0.002445546 -0.000382034 -0.016226577 0.000043116 -0.001940995 0.014111832 -0.015734046 0.002230666 -0.001389324 0.006426393 0.000027116 -0.005635735 0.004192544 -0.000928363 0.007349153 -0.007692574 0.004276765 -0.000573723 0.003697022 0.000498714 -0.002689831 0.004772871 0.000016757 0.003569858 -0.003207536 0.000790196 -0.004639610 -0.004361624 0.000060202 0.003752309 -0.004108569 -0.000200829 0.004780318 -0.002769331 0.000659903 -0.005576656 -0.005808036 -0.005973357 -0.001250981 0.049779126 0.015693336 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1083.04560377823 -1083.04563777761 -0.000033999387 -1083.04563769497 0.000000082639 -1083.04563808178 -0.000000386805 -1083.04563810153 -0.000000019747 -1083.04563811134 -0.000000009816 -1083.04563811186 -0.000000000521 -1083.04563811188 -0.000000000015 -1083.04563811191 -0.000000000027 -1083.04563811 9 1.078313277181e+03 -5.286535977021e+03 1.760471260605e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137172. IVT= 122742 IEndB= 122742 NGot= 2818572288 MDV= 2673600837 LenX= 2673600837 LenY= 2673566540 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13102 0.86124 1.02745 0.93046 1.41158 1.41850 1.07361 0.48057 0.49409 0.34206 1.13104 0.86119 1.03484 0.90587 1.35384 1.20070 1.35265 0.45967 0.36839 0.46018 1.13104 0.86122 1.03263 0.91170 1.40993 1.40957 1.08777 0.49360 0.49449 0.31462 1.13104 0.86119 1.03496 0.90674 1.09675 1.41684 1.39338 0.31341 0.48913 0.47970 1.13104 0.86122 1.03278 0.91140 1.40869 1.41369 1.08473 0.49230 0.49743 0.31217 1.13104 0.86119 1.03478 0.90585 1.35509 1.18693 1.36527 0.46051 0.36155 0.46640 1.13104 0.86120 1.03497 0.90646 1.09329 1.41524 1.39846 0.31207 0.48939 0.48186 1.17452 0.81369 0.75336 0.62468 0.95318 0.87231 0.65881 0.05339 0.07021 0.05081 1.17430 0.81397 0.74457 0.43113 0.83754 0.84232 0.93858 -0.16927 0.22997 -0.15596 1.17487 0.81382 0.81784 0.29490 0.73280 0.84280 0.71003 0.07346 0.09141 0.08313 1.17487 0.81382 0.81822 0.29263 0.72986 0.83577 0.71960 0.07377 0.09090 0.08299 1.17437 0.81400 0.75352 0.54767 0.93430 0.75495 0.92749 0.05573 0.22537 0.11770 1.17439 0.81403 0.75382 0.55677 0.92222 0.74688 0.94163 0.04478 0.22188 0.16971 1.17446 0.81403 0.76189 0.39464 0.90858 0.73537 0.91731 -0.12674 0.20053 -0.22414 1.17439 0.81403 0.75198 0.55794 0.91551 0.76373 0.93390 0.07694 0.24279 0.15392 1.17439 0.81404 0.75193 0.55685 0.92074 0.76338 0.92870 0.11201 0.24263 0.10901 1.17419 0.81433 0.72355 0.73218 0.86837 0.92856 0.93828 0.14083 0.23143 0.24932 0.51265 0.22772 0.51176 0.21847 0.51495 0.24546 0.51500 0.24429 0.50931 0.26055 0.50936 0.26022 0.50546 0.25153 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 F F F F F F F C C C C C C C C C C H H H H H H H -0.170594 -0.128374 -0.146563 -0.123152 -0.145442 -0.128615 -0.123981 -0.024956 0.312858 0.364944 0.367565 -0.305099 -0.346116 0.444068 -0.385106 -0.373674 -0.801021 0.259622 0.269770 0.239595 0.240704 0.230134 0.230421 0.243010 0.00000 -1.80418416e+00 -1.55973734e-02 -1.55539201e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5858 -0.0396 -0.3953 4.6030 -87.2339 -102.3366 -91.9028 0.3627 -0.5084 -0.7456 6.5905 -8.5122 1.9217 0.3627 -0.5084 -0.7456 -43.2156 -1.3505 3.3917 12.3659 -1.5762 -1.6690 -6.5593 0.5987 -0.3545 1.2551 -2947.7076 -829.1886 -574.3992 5.9858 -10.2579 4.3369 0.6126 -6.7391 -6.1248 -680.8945 -595.1433 -245.4576 -2.9518 -0.7484 -4.1577 0 -1083.0456381 2.963E-9 6.43E-5 4.8999047,-6.3286056,1.4287009,0.2696839,-0.3780107,-0.5543703 C01 [X(C10H7F7)] -1.8041842 -0.0155974 -0.1555392 @ 0.000035598 -0.000006260 0.000090416 0.000041585 -0.000133629 -0.000063415 -0.000033959 -0.000012670 -0.000113146 -0.000068450 0.000035503 -0.000016368 -0.000028218 0.000033353 -0.000001018 0.000018771 0.000106246 -0.000038831 -0.000014954 -0.000039000 -0.000006770 -0.000185410 -0.000011535 0.000095628 0.000038491 0.000017823 -0.000125391 0.000146718 0.000229928 0.000136478 0.000117006 -0.000199446 -0.000052269 -0.000045138 0.000001420 0.000035237 -0.000008772 -0.000011446 0.000017738 -0.000023031 0.000008320 0.000024191 0.000037681 -0.000008483 0.000014918 -0.000017932 0.000009522 0.000022157 -0.000033312 -0.000038765 -0.000005831 0.000030220 0.000001516 -0.000033950 -0.000005960 -0.000005780 0.000018378 0.000001846 0.000003996 -0.000023652 0.000006345 -0.000011031 0.000020010 -0.000000789 0.000008576 0.000039155 -0.000003667 0.000027802 -0.000024787 -0.000004671 -0.000005960 -0.000008880 253.09582239999986 AuxInfo=1/0/N:17,15,16,12,13,14,9,8,10,11,1,2,3,4,5,6,7/E:(2,3)(4,5)(9,10)(12,13,14,15,16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:24FFFFFFFCC3CCC3C3C3C3C3CHHHHHHH/rB:;;;;;;s1;s8;s2s3s4s8;s5s6s7s8;s9;s9;;s12s14;s13s14;s14;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000137581 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H7F7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 253.09582239999986 0 1 AuxInfo=1/0/N:17,15,16,12,13,14,9,8,10,11,1,2,3,4,5,6,7/E:(2,3)(4,5)(9,10)(12,13,14,15,16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:24FFFFFFFCC3CCC3C3C3C3C3CHHHHHHH/rB:;;;;;;s1;s8;s2s3s4s8;s5s6s7s8;s9;s9;;s12s14;s13s14;s14;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27671.inp" -scrdir="/scratch/" chk=000137581-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 000137581 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000220 0.000063 0.156578 0.035346 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.869919e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1364.7057868151 184 436 184 65 65 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.09582239999986 AuxInfo=1/0/N:17,15,16,12,13,14,9,8,10,11,1,2,3,4,5,6,7/E:(2,3)(4,5)(9,10)(12,13,14,15,16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:24FFFFFFFCC3CCC3C3C3C3C3CHHHHHHH/rB:;;;;;;s1;s8;s2s3s4s8;s5s6s7s8;s9;s9;;s12s14;s13s14;s14;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.825171 0.000000 3.650742 2.270090 0.000000 2.747126 2.258568 2.264986 0.000000 3.652830 4.344832 2.820212 3.622285 0.000000 2.805079 4.863884 4.342357 4.300438 2.269766 0.000000 2.768709 4.303747 3.561656 2.756706 2.265330 2.259305 0.000000 1.449409 2.433410 2.466257 2.474026 2.466057 2.432149 2.475932 0.000000 2.436813 2.901069 3.066380 3.813094 3.041816 2.908193 3.812681 1.525481 0.000000 2.380586 1.402608 1.410637 1.401300 3.067493 3.828383 3.018463 1.567508 2.575198 0.000000 2.382065 3.830188 3.048178 3.034427 1.410302 1.402688 1.401675 1.567887 2.570274 2.610372 0.000000 3.771508 3.544759 3.030893 4.526488 3.033402 3.615413 4.537655 2.566606 1.417328 3.189383 3.213996 0.000000 2.708635 3.576479 4.360747 4.760168 4.306042 3.518178 4.745881 2.533318 1.414498 3.634375 3.599708 2.448203 0.000000 5.042411 5.060884 5.326125 6.545672 5.280171 5.063574 6.539719 4.377222 2.851980 5.198221 5.185887 2.466566 2.464813 0.000000 4.875606 4.582731 4.305865 5.867418 4.289196 4.638335 5.873663 3.853728 2.444371 4.494679 4.507411 1.409206 2.815861 1.418537 0.000000 4.116424 4.608165 5.320757 6.049249 5.261496 4.564922 6.036007 3.833258 2.444717 4.819523 4.789450 2.818784 1.409695 1.417891 2.430664 0.000000 6.513191 6.444204 6.719476 8.037632 6.657077 6.423235 8.020069 5.893827 4.368657 6.675656 6.650277 3.856581 3.856429 1.516869 2.554886 2.555683 0.000000 4.195435 3.684779 2.473752 4.322847 2.529428 3.802905 4.347882 2.798210 2.190739 3.081854 3.137350 1.093387 3.446243 3.447871 2.165610 3.912019 4.719800 0.000000 2.289750 3.724870 4.846212 4.730844 4.785679 3.624300 4.709918 2.726029 2.176532 3.844102 3.795098 3.439183 1.092845 3.452020 3.908700 2.174838 4.729409 4.353173 0.000000 5.865917 5.330359 4.749085 6.572043 4.749937 5.415107 6.585383 4.729600 3.432756 5.208890 5.235414 2.165227 3.911804 2.177932 1.095981 3.427255 2.760287 2.477075 5.004642 0.000000 4.713675 5.368920 6.323647 6.859464 6.255698 5.302254 6.841927 4.699387 3.432939 5.703347 5.664404 3.914796 2.166846 2.177739 3.427628 1.096051 2.762447 5.008056 2.493302 4.338775 0.000000 6.808708 6.736936 7.339227 8.476547 7.454439 7.039275 8.612735 6.386363 4.890412 7.144863 7.287578 4.615903 4.113102 2.179974 3.429997 2.722467 1.103720 5.555595 4.813088 3.756570 2.519265 0.000000 7.166569 6.719199 6.828817 8.378930 6.982130 7.076707 8.530016 6.394057 4.889023 6.984144 7.154550 4.112565 4.612805 2.179668 2.722896 3.428137 1.103749 4.800636 5.559872 2.520403 3.755116 1.787814 0.000000 6.966737 7.232469 7.337798 8.636615 6.862071 6.473100 8.279525 6.356118 4.860313 7.304367 6.896450 4.343681 4.347115 2.171922 3.078581 3.084300 1.107311 5.162861 5.178366 3.188269 3.198976 1.780398 1.780246 0.000000 C10H7F7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.09582239999986 AuxInfo=1/0/N:17,15,16,12,13,14,9,8,10,11,1,2,3,4,5,6,7/E:(2,3)(4,5)(9,10)(12,13,14,15,16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:24FFFFFFFCC3CCC3C3C3C3C3CHHHHHHH/rB:;;;;;;s1;s8;s2s3s4s8;s5s6s7s8;s9;s9;;s12s14;s13s14;s14;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7525092 0.3234611 0.2936760 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= 6786 NPrTT= 35889 LenC2= 6077 LenP2D= 20470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 8.00D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1082.70760011892 -1082.64446100433 0.063139114585 -1083.01742918414 -0.372968179806 -1083.03606836332 -0.018639179179 -1083.04343840903 -0.007370045716 -1083.04561950923 -0.002181100196 -1083.04566217813 -0.000042668906 -1083.04566814625 -0.000005968111 -1083.04563447784 0.000033668409 -1083.04563522328 -0.000000745447 -1083.04563513471 0.000000088572 -1083.04563534855 -0.000000213835 -1083.04563535224 -0.000000003696 -1083.04563535257 -0.000000000329 -1083.04563535266 -0.000000000091 -1083.04563535266 0.000000000006 -1083.04563535 16 1.078313329026e+03 -5.286536033463e+03 1.760471282269e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 939524096 MDV= 794552713 LenX= 794552713 LenY= 794518416 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= 17020 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021798. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.03D-14 1.33D-09 XBig12= 2.33D+02 9.71D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.03D-14 1.33D-09 XBig12= 6.28D+01 1.16D+00. 72 vectors produced by pass 2 Test12= 1.03D-14 1.33D-09 XBig12= 3.47D-01 7.85D-02. 72 vectors produced by pass 3 Test12= 1.03D-14 1.33D-09 XBig12= 2.01D-04 2.10D-03. 61 vectors produced by pass 4 Test12= 1.03D-14 1.33D-09 XBig12= 8.06D-08 2.77D-05. 11 vectors produced by pass 5 Test12= 1.03D-14 1.33D-09 XBig12= 1.33D-11 2.98D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.33D-09 XBig12= 4.43D-15 6.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 363 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.295 -0.531 69.422 -2.392 -2.008 106.317 249.540 -1.052 105.230 -5.297 -6.096 225.745 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1230.800S 2017-07-11T22:35:22.000+02:00 -24.33585 -24.33539 -24.33223 -24.33216 -24.33167 -24.33165 -24.31360 -10.18735 -10.18711 -10.07854 -9.95534 -9.94132 -9.93492 -9.93352 -9.92702 -9.92658 -9.90935 -1.22684 -1.22108 -1.14999 -1.14519 -1.14408 -1.14218 -1.13758 -0.82075 -0.78411 -0.72179 -0.70085 -0.67949 -0.65218 -0.61266 -0.57959 -0.56821 -0.56782 -0.55637 -0.54379 -0.54171 -0.53293 -0.51042 -0.49394 -0.44056 -0.43724 -0.42365 -0.41941 -0.41658 -0.41395 -0.41239 -0.40235 -0.40200 -0.39946 -0.39195 -0.39145 -0.38673 -0.38161 -0.37923 -0.37272 -0.36845 -0.35870 -0.35312 -0.34985 -0.33494 -0.32999 -0.31993 -0.25070 -0.24453 -0.07158 -0.06888 -0.06186 -0.00878 0.01747 0.01770 0.02753 0.03909 0.06931 0.07362 0.08610 0.09723 0.11937 0.12441 0.13484 0.14381 0.14845 0.16039 0.16544 0.16613 0.18594 0.19229 0.20279 0.21903 0.23022 0.23537 0.24688 0.26406 0.27276 0.28036 0.29832 0.29854 0.30898 0.31734 0.33715 0.33883 0.34636 0.35877 0.36559 0.37281 0.38006 0.39111 0.39856 0.41215 0.42358 0.43584 0.45038 0.47410 0.47798 0.48814 0.51651 0.54932 0.60360 0.61773 0.63608 0.64362 0.65054 0.70209 0.72711 0.73679 0.74729 0.77070 0.78207 0.80148 0.80390 0.85491 0.86211 0.87613 0.90377 0.91102 0.92130 0.94227 0.95752 0.96631 0.99423 0.99568 0.99870 1.01873 1.03559 1.04508 1.06076 1.06328 1.07753 1.09408 1.09799 1.12720 1.15449 1.16162 1.20548 1.21277 1.23273 1.27452 1.29184 1.35124 1.45998 1.78588 1.80972 1.90877 1.91369 2.01354 2.10657 2.12424 22.18376 22.31657 22.34318 22.49531 22.55032 22.55572 22.61677 22.64040 22.68836 22.76459 52.88000 52.88688 52.93576 52.94554 52.99233 53.00477 53.02592 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 F F F F F F F C C C C C C C C C C H H H H H H H -0.170599 -0.128372 -0.146564 -0.123152 -0.145454 -0.128619 -0.123983 -0.024881 0.312918 0.364936 0.367541 -0.305179 -0.346118 0.444079 -0.385097 -0.373708 -0.801011 0.259640 0.269764 0.239591 0.240712 0.230132 0.230418 0.243005 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 F F F F F F F C C C C C C C C C C -0.170599 -0.128372 -0.146564 -0.123152 -0.145454 -0.128619 -0.123983 -0.024881 0.312918 0.364936 0.367541 -0.045539 -0.076354 0.444079 -0.145505 -0.132996 -0.097456 0.00000 -1.80470234e+00 1.66437868e-02 1.49394885e-01 1.48295128e+02 -5.30674524e-01 6.94222009e+01 -2.39164360e+00 -2.00800561e+00 1.06316667e+02 -30.2246 -9.1645 -4.8429 -0.0004 0.0008 0.0009 5.9507 10.7506 40.6345 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -29.7898 5.6491 40.5692 64.7721 66.9796 130.2465 147.3178 155.4620 225.1742 228.3990 265.1450 267.7263 293.1915 304.2144 317.1339 340.7523 360.2467 401.0186 433.8585 460.5358 478.2233 482.5871 512.4828 556.8748 581.1607 625.9837 635.5612 659.9957 721.7639 787.8223 817.8489 852.8384 898.1323 905.0761 963.2464 981.4402 986.7628 1008.8769 1009.9471 1021.0486 1029.5226 1048.4299 1066.7181 1098.7596 1139.0881 1160.0777 1178.9708 1205.1741 1222.6258 1230.3984 1317.6682 1371.4755 1399.0047 1409.0852 1469.4390 1473.4274 1505.3980 1583.6846 1624.3365 2980.3007 3062.7815 3092.3749 3135.3570 3137.8382 3175.9619 3181.8952 1.0215 6.1290 7.7680 8.2462 8.4644 11.6642 8.4198 4.9521 15.6506 7.7734 14.4872 10.1374 16.1434 18.0808 6.5998 4.7795 3.8883 2.8875 10.9844 17.8123 13.5392 9.3495 3.4852 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