Gaussian 09 GINC-KIMIK2108 CBGUSER 000153465 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.0865 0 1 AuxInfo=1/0/N:10,9,7,11,6,12,8,4,5,2,1,3/CRV:6.3,7.3,10.1,11.1/rA:26O1O1ONNCCC3CCCC3HHHHHHHHHHHHHH/rB:;;;s3;;s6;s1s4s6;s6;s7;s4;s2s5s11;s6;s7;s7;s9;s9;s9;s10;s10;s10;s4;s11;s11;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26724.inp" -scrdir="/scratch/" chk=000153465.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 000153465 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 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 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 R25 1 2 3 3 4 4 4 5 5 6 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 8 12 5 26 8 11 22 12 25 7 8 9 13 10 14 15 16 17 18 19 20 21 12 23 24 1.2291 1.2286 1.4013 0.972 1.3875 1.444 1.0157 1.3738 1.0137 1.5366 1.5292 1.5302 1.0976 1.5235 1.0969 1.097 1.0958 1.0948 1.0955 1.0949 1.0948 1.0935 1.5125 1.0947 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 5 8 8 11 3 3 12 7 7 7 8 8 9 6 6 6 10 10 14 1 1 4 6 6 6 16 16 17 7 7 7 19 19 20 4 4 4 12 12 23 2 2 5 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 26 11 22 22 12 25 25 8 9 13 9 13 13 10 14 15 14 15 15 4 6 6 16 17 18 17 18 18 19 20 21 20 21 21 12 23 24 23 24 24 5 11 11 100.3069 122.4382 119.6304 117.9043 115.7653 117.3555 126.7589 112.2121 110.1638 108.3562 108.6113 108.7942 108.6327 112.5304 109.3755 110.4168 108.7077 108.7382 106.8993 124.687 122.9106 112.3894 111.2318 110.9041 110.9798 108.2533 107.4148 107.9094 109.9121 110.9026 112.1182 107.8884 107.5189 108.3477 109.497 109.6373 108.2603 111.048 108.939 109.4079 125.0307 123.2523 111.6664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D55 26 26 11 11 22 22 8 8 8 22 22 22 3 3 25 25 8 8 8 9 9 9 13 13 13 7 7 9 9 13 13 7 7 7 8 8 8 13 13 13 6 6 6 14 14 14 15 15 15 4 4 23 23 24 24 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 5 5 8 8 8 8 11 11 11 11 11 11 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 25 1 6 1 6 12 23 24 12 23 24 2 11 2 11 10 14 15 10 14 15 10 14 15 1 4 1 4 1 4 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 2 5 2 5 2 5 -141.8273 34.4573 -0.0034 -178.7238 178.062 -0.6584 90.0052 -32.0583 -151.3497 -88.0919 149.8446 30.5532 0.0033 -177.4716 -175.8772 6.6479 59.8871 -179.1838 -61.816 -178.9694 -58.0403 59.3275 -60.2546 60.6745 178.0423 29.7379 -151.5154 -92.2941 86.4526 149.6248 -31.6285 -62.2224 58.3145 178.2491 61.0488 -178.4143 -58.4798 179.2322 -60.2309 59.7036 175.7438 56.5311 -64.7304 54.4329 -64.7797 173.9587 -61.6043 179.1831 57.9215 29.9972 -152.4752 151.2118 -31.2606 -88.2261 89.3015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4667 LenP2D= 15870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.47D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00217 0.00305 0.00372 0.00446 0.00506 0.01013 0.01403 0.01512 0.02361 0.02906 0.03477 0.04097 0.04343 0.04736 0.04831 0.05488 0.05501 0.05536 0.05641 0.05665 0.05722 0.06542 0.07285 0.08525 0.10185 0.12332 0.13942 0.15268 0.15744 0.15953 0.15990 0.16002 0.16032 0.16091 0.16285 0.16708 0.17663 0.17945 0.21088 0.22259 0.22508 0.24416 0.24938 0.25925 0.27873 0.28677 0.29195 0.29599 0.30057 0.30663 0.33952 0.33982 0.34025 0.34144 0.34191 0.34250 0.34266 0.34277 0.34355 0.34408 0.34498 0.37901 0.41322 0.45050 0.46679 0.46963 0.51745 0.54941 0.69531 0.79924 0.85596 RFO step: Lambda=-8.51705516D-08. 1 2 3 0.00175433 0.00000174 0.00000000 0.00000307 0.00000288 0.00000288 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A43 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 D55 2.41801 2.42490 2.71588 1.91069 2.60823 2.79060 1.92945 2.57760 1.95369 2.93865 2.89574 2.92987 2.09875 2.91639 2.09275 2.09108 2.08613 2.08776 2.08827 2.08771 2.09175 2.08920 2.90691 2.08854 2.07985 1.76542 2.12739 2.08264 2.07286 2.05604 2.02626 2.18426 1.91461 1.94019 1.89136 1.90595 1.90608 1.90533 1.98719 1.88284 1.88443 1.91667 1.91901 1.86965 2.11086 2.12963 2.04268 1.91819 1.92295 1.95230 1.89456 1.88613 1.88834 1.93369 1.94403 1.94341 1.87908 1.87549 1.88528 1.98642 1.89241 1.90154 1.91090 1.86530 1.90611 2.10401 2.17170 2.00718 0.07216 3.02902 -0.04854 3.09960 3.06666 -0.06838 1.31594 -0.81507 -2.88781 -1.79941 2.35276 0.28003 -0.06060 3.10629 -2.99905 0.16784 1.11654 -3.03469 -1.01956 -3.05688 -0.92493 1.09020 -0.96304 1.16891 -3.09914 1.05425 -2.09397 -1.07608 2.05888 3.12475 -0.02347 -1.08122 1.00571 3.10684 1.03363 3.12056 -1.06150 3.11644 -1.07982 1.02132 3.11012 1.01890 -1.08677 0.99694 -1.09428 3.08323 -1.05609 3.13588 1.03020 1.97251 -1.19550 -2.18991 0.92527 -0.12745 2.98773 -0.00003 0.00007 0.00006 0.00002 -0.00001 -0.00003 0.00000 -0.00003 -0.00004 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00005 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00003 0.00002 0.00004 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00007 -0.00001 -0.00011 -0.00005 0.00005 0.00000 0.00004 -0.00004 0.00004 0.00015 0.00001 -0.00020 0.00002 -0.00002 0.00004 0.00003 0.00001 0.00001 0.00004 0.00002 0.00004 0.00000 0.00007 0.00000 0.00005 -0.00007 -0.00003 -0.00016 0.00010 -0.00003 0.00000 0.00026 -0.00022 -0.00007 -0.00008 0.00017 0.00004 0.00016 0.00020 -0.00007 -0.00004 -0.00006 0.00006 -0.00010 -0.00006 0.00003 0.00004 -0.00001 0.00006 0.00003 0.00006 -0.00010 -0.00003 -0.00008 -0.00003 0.00014 -0.00002 0.00009 -0.00009 0.00010 -0.00022 0.00000 0.00001 0.00017 -0.00006 0.00011 -0.00004 -0.00008 -0.00051 0.00113 0.00069 0.00007 -0.00209 -0.00271 0.00007 0.00016 0.00036 0.00284 0.00292 0.00313 0.00057 0.00060 -0.00120 -0.00116 -0.00021 -0.00022 -0.00039 -0.00019 -0.00020 -0.00037 -0.00009 -0.00009 -0.00026 0.00063 0.00126 0.00075 0.00138 0.00043 0.00106 -0.00057 -0.00047 -0.00045 -0.00078 -0.00068 -0.00066 -0.00054 -0.00044 -0.00042 -0.00021 -0.00010 -0.00006 -0.00021 -0.00010 -0.00006 -0.00008 0.00003 0.00007 0.00052 0.00048 0.00031 0.00027 0.00033 0.00030 -0.00010 0.00011 0.00019 0.00005 -0.00003 -0.00011 -0.00003 0.00000 -0.00009 -0.00003 -0.00006 0.00005 -0.00002 -0.00008 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00008 -0.00003 -0.00004 0.00017 -0.00015 0.00027 -0.00015 -0.00002 0.00030 -0.00006 -0.00005 -0.00005 -0.00001 0.00005 -0.00005 0.00011 -0.00007 -0.00008 -0.00004 0.00002 0.00003 0.00015 0.00015 -0.00006 -0.00009 0.00004 0.00003 0.00007 -0.00011 0.00002 -0.00005 -0.00001 0.00007 -0.00012 0.00005 -0.00003 0.00005 0.00012 -0.00001 -0.00006 -0.00023 0.00015 0.00003 0.00000 0.00014 -0.00013 -0.00087 0.00032 0.00041 0.00080 -0.00053 -0.00014 0.00014 0.00036 0.00037 0.00107 0.00129 0.00130 0.00056 0.00002 -0.00079 -0.00133 -0.00039 -0.00047 -0.00036 -0.00039 -0.00047 -0.00036 -0.00029 -0.00037 -0.00026 0.00076 0.00037 0.00082 0.00042 0.00069 0.00029 0.00013 0.00004 0.00004 0.00008 -0.00002 -0.00002 0.00011 0.00001 0.00001 0.00009 -0.00002 -0.00004 0.00023 0.00012 0.00010 0.00002 -0.00009 -0.00011 0.00047 0.00103 0.00037 0.00094 0.00037 0.00093 -0.00003 0.00009 0.00008 -0.00001 0.00002 -0.00011 0.00001 -0.00004 -0.00005 0.00012 -0.00004 -0.00016 -0.00001 -0.00010 0.00004 0.00001 0.00003 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00003 0.00001 0.00011 -0.00017 0.00012 -0.00004 -0.00003 0.00032 0.00022 -0.00027 -0.00012 -0.00008 0.00022 -0.00002 0.00027 0.00014 -0.00015 -0.00008 -0.00004 0.00009 0.00004 0.00009 -0.00004 -0.00005 0.00003 0.00009 0.00010 -0.00005 -0.00009 -0.00008 -0.00009 0.00003 0.00002 0.00003 0.00006 -0.00005 0.00022 -0.00023 -0.00006 -0.00022 0.00032 -0.00003 0.00012 0.00010 -0.00020 -0.00138 0.00145 0.00109 0.00087 -0.00263 -0.00285 0.00022 0.00052 0.00073 0.00391 0.00421 0.00442 0.00113 0.00062 -0.00199 -0.00250 -0.00061 -0.00068 -0.00075 -0.00059 -0.00066 -0.00073 -0.00038 -0.00046 -0.00053 0.00140 0.00163 0.00157 0.00180 0.00113 0.00136 -0.00044 -0.00043 -0.00041 -0.00070 -0.00069 -0.00068 -0.00043 -0.00043 -0.00041 -0.00012 -0.00012 -0.00010 0.00002 0.00002 0.00004 -0.00006 -0.00006 -0.00004 0.00099 0.00151 0.00068 0.00121 0.00070 0.00123 2.41797 2.42499 2.71596 1.91069 2.60825 2.79049 1.92946 2.57756 1.95364 2.93878 2.89570 2.92972 2.09875 2.91629 2.09278 2.09108 2.08615 2.08776 2.08830 2.08771 2.09176 2.08919 2.90691 2.08851 2.07986 1.76553 2.12723 2.08276 2.07282 2.05601 2.02657 2.18448 1.91434 1.94008 1.89127 1.90617 1.90606 1.90560 1.98733 1.88268 1.88435 1.91662 1.91910 1.86970 2.11095 2.12959 2.04263 1.91822 1.92303 1.95239 1.89450 1.88604 1.88826 1.93359 1.94406 1.94343 1.87911 1.87555 1.88524 1.98664 1.89218 1.90148 1.91068 1.86562 1.90607 2.10412 2.17180 2.00697 0.07079 3.03047 -0.04745 3.10047 3.06404 -0.07123 1.31616 -0.81456 -2.88708 -1.79550 2.35698 0.28445 -0.05947 3.10691 -3.00104 0.16534 1.11594 -3.03538 -1.02032 -3.05746 -0.92559 1.08947 -0.96342 1.16845 -3.09967 1.05564 -2.09235 -1.07451 2.06068 3.12588 -0.02211 -1.08166 1.00528 3.10643 1.03293 3.11986 -1.06217 3.11601 -1.08024 1.02091 3.11000 1.01878 -1.08687 0.99695 -1.09426 3.08327 -1.05615 3.13581 1.03016 1.97349 -1.19399 -2.18923 0.92648 -0.12674 2.98896 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000016 0.005727 0.001755 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.950709e-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 R25 1 2 3 3 4 4 4 5 5 6 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 8 12 5 26 8 11 22 12 25 7 8 9 13 10 14 15 16 17 18 19 20 21 12 23 24 1.2796 1.2832 1.4372 1.0111 1.3802 1.4767 1.021 1.364 1.0338 1.5551 1.5324 1.5504 1.1106 1.5433 1.1074 1.1065 1.1039 1.1048 1.1051 1.1048 1.1069 1.1056 1.5383 1.1052 1.1006 -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|-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 A43 5 8 8 11 3 3 12 7 7 7 8 8 9 6 6 6 10 10 14 1 1 4 6 6 6 16 16 17 7 7 7 19 19 20 4 4 4 12 12 23 2 2 5 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 26 11 22 22 12 25 25 8 9 13 9 13 13 10 14 15 14 15 15 4 6 6 16 17 18 17 18 18 19 20 21 20 21 21 12 23 24 23 24 24 5 11 11 101.1514 121.8907 119.3262 118.7663 117.8024 116.096 125.1489 109.6989 111.1647 108.3668 109.203 109.2102 109.1673 113.8577 107.8785 107.9699 109.8169 109.9514 107.1232 120.9434 122.0187 117.0368 109.9044 110.1767 111.8583 108.5501 108.067 108.1939 110.792 111.3847 111.3493 107.6634 107.4579 108.0188 113.8132 108.4269 108.9504 109.4862 106.8739 109.212 120.5507 124.429 115.0029 -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 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 26 26 11 11 22 22 8 8 8 22 22 22 3 3 25 25 8 8 8 9 9 9 13 13 13 7 7 9 9 13 13 7 7 7 8 8 8 13 13 13 6 6 6 14 14 14 15 15 15 4 4 23 23 24 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 5 5 8 8 8 8 11 11 11 11 11 11 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 25 1 6 1 6 12 23 24 12 23 24 2 11 2 11 10 14 15 10 14 15 10 14 15 1 4 1 4 1 4 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 2 5 2 5 2 4.1347 173.5502 -2.7814 177.5939 175.7068 -3.9179 75.3977 -46.7002 -165.4591 -103.0987 134.8034 16.0445 -3.4723 177.9773 -171.8331 9.6165 63.9733 -173.8751 -58.4167 -175.1461 -52.9945 62.4639 -55.1779 66.9737 -177.5679 60.4038 -119.9758 -61.655 117.9653 179.0351 -1.3446 -61.9492 57.6229 178.0089 59.2225 178.7946 -60.8193 178.5589 -61.869 58.5171 178.1967 58.3788 -62.2676 57.1202 -62.6978 176.6558 -60.5096 179.6724 59.0261 113.0163 -68.4972 -125.4725 53.014 -7.3022 -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|-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 0 0 160.0865 AuxInfo=1/0/N:10,9,7,11,6,12,8,4,5,2,1,3/CRV:6.3,7.3,10.1,11.1/rA:26O1O1ONNCCC3CCCC3HHHHHHHHHHHHHH/rB:;;;s3;;s6;s1s4s6;s6;s7;s4;s2s5s11;s6;s7;s7;s9;s9;s9;s10;s10;s10;s4;s11;s11;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.007493 0.000000 5.198131 2.700351 0.000000 2.318768 2.757672 4.726961 0.000000 4.144848 2.309693 1.401320 3.580942 0.000000 2.427258 4.502399 6.625945 2.424881 5.645562 0.000000 2.873342 5.892355 7.770475 3.720206 6.759428 1.536594 0.000000 1.229068 3.566542 5.337710 1.387484 4.255353 1.529234 2.544860 0.000000 3.240211 4.304259 6.582125 3.162491 5.875218 1.530247 2.514723 2.484731 0.000000 3.204428 6.593687 8.259049 4.062576 7.085808 2.544866 1.523535 3.044239 3.885510 0.000000 2.869016 2.415577 3.683895 1.443961 2.389381 3.802901 4.973995 2.481817 4.455112 5.130144 0.000000 3.499437 1.228647 2.350464 2.414617 1.373801 4.515433 5.780037 3.264421 4.696808 6.227610 1.512463 0.000000 3.240361 4.768601 7.064077 2.503991 6.023867 1.097579 2.151293 2.150519 2.149321 2.773477 3.929486 4.804660 0.000000 3.933570 6.616278 8.664899 4.534890 7.701892 2.163919 1.096865 3.485406 2.730497 2.143888 5.878577 6.643093 2.478947 0.000000 2.721140 6.021390 7.656134 4.157725 6.740895 2.177308 1.097023 2.814856 2.756874 2.144398 5.267589 5.895979 3.068052 1.762423 0.000000 3.100472 4.409485 6.384465 3.635020 5.800291 2.181012 2.790369 2.746507 1.095761 4.213458 4.742265 4.781831 3.072042 3.113068 2.581536 0.000000 4.214318 5.259935 7.621294 4.100823 6.943717 2.176209 2.753561 3.451497 1.094838 4.175267 5.454785 5.732567 2.496294 2.512411 3.088045 1.775075 0.000000 3.614606 3.528731 5.998582 2.917586 5.389828 2.177642 3.476952 2.721622 1.095479 4.709960 4.097798 4.131224 2.494354 3.734395 3.773923 1.766150 1.770985 0.000000 4.047873 7.621127 9.203577 5.142152 8.048675 3.487810 2.157844 4.058833 4.668222 1.094925 6.174576 7.249309 3.747979 2.439176 2.485800 4.884078 4.809817 5.591242 0.000000 3.820062 6.750043 8.570915 4.073265 7.341382 2.779211 2.170239 3.369851 4.191206 1.094800 5.173735 6.398902 2.558021 2.520787 3.063876 4.755579 4.392406 4.878869 1.770271 0.000000 2.632113 6.267973 7.640476 3.763265 6.422768 2.860759 2.184368 2.770574 4.262104 1.093504 4.581609 5.723218 3.213325 3.070745 2.494215 4.465116 4.783079 4.979679 1.765061 1.774270 0.000000 3.207507 2.973696 5.276023 1.015749 4.225017 2.528582 3.955167 2.085766 3.119532 4.368674 2.118866 2.937626 2.221719 4.575306 4.572664 3.838546 3.889653 2.694874 5.457829 4.172497 4.282058 0.000000 2.581227 3.254566 3.887018 2.084639 2.503105 4.102688 5.000019 2.630837 4.940530 4.937045 1.094665 2.162194 4.361454 6.006280 5.177771 5.092914 5.963193 4.786997 5.902308 5.093076 4.191376 2.949660 0.000000 3.847099 2.918590 4.128389 2.066763 2.882307 4.457689 5.663110 3.315285 5.169588 5.680597 1.093906 2.134981 4.330025 6.500990 6.101670 5.609385 6.085010 4.721352 6.740797 5.526867 5.169784 2.322908 1.786262 0.000000 4.217700 3.242679 2.072901 3.922066 1.013745 5.989507 6.958716 4.504384 6.423243 7.087222 2.610254 2.140539 6.373296 7.965228 6.919430 6.336370 7.506119 6.062002 8.003216 7.356825 6.303141 4.668766 2.313389 3.035042 0.000000 5.323281 3.492335 0.972049 5.242540 1.842827 7.023525 8.032033 5.674063 7.026719 8.468887 4.184193 3.004183 7.559978 8.972761 7.806885 6.711061 8.087872 6.558329 9.350708 8.872556 7.774077 5.911689 4.148486 4.722363 2.114531 0.000000 2.0329650 0.4024364 0.3765099 -10.00308 -9.99211 -9.94879 -9.90251 -9.88128 -9.87766 -9.86688 -1.04200 -0.96513 -0.95726 -0.85330 -0.80615 -0.73449 -0.67841 -0.65171 -0.58348 -0.57226 -0.55438 -0.52877 -0.52298 -0.46026 -0.45327 -0.43747 -0.40832 -0.39138 -0.38930 -0.37250 -0.37224 -0.35592 -0.35386 -0.33797 -0.33558 -0.31822 -0.31267 -0.29797 -0.28967 -0.28255 -0.27574 -0.22575 -0.20918 -0.20567 -0.20022 -0.01853 -0.01276 0.00834 0.01981 0.05470 0.09380 0.09832 0.10912 0.11649 0.12606 0.13816 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82422 -18.73697 -18.73151 -14.08033 -14.02408 -10.00308 -9.99211 -9.94879 -9.90251 -9.88128 -9.87766 -9.86688 -1.04200 -0.96513 -0.95726 -0.85330 -0.80615 -0.73449 -0.67841 -0.65171 -0.58348 -0.57226 -0.55438 -0.52877 -0.52298 -0.46026 -0.45327 -0.43747 -0.40832 -0.39138 -0.38930 -0.37250 -0.37224 -0.35592 -0.35386 -0.33797 -0.33558 -0.31822 -0.31267 -0.29797 -0.28967 -0.28255 -0.27574 -0.22575 -0.20918 -0.20567 -0.20022 -0.01853 -0.01276 0.00834 0.01981 0.05470 0.09380 0.09832 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-0.00030 -0.00009 0.00233 0.00036 -0.02646 0.00347 -0.00050 0.00095 0.00004 -0.00002 0.00017 -0.00008 0.00023 0.00009 0.00067 -0.00002 0.00002 -0.00004 0.00002 0.00337 0.00020 0.00181 -0.00312 -0.02593 -0.00348 0.01588 0.01063 0.00600 0.05207 0.06185 0.08109 -0.03635 0.04368 0.03443 0.03309 0.01216 -0.05264 0.02747 -0.01623 0.02208 0.01103 -0.02337 0.09077 -0.00421 0.01736 -0.00325 -0.02220 0.00578 -0.00044 0.00139 -0.02181 0.04552 -0.02524 -0.01714 -0.04263 0.15852 -0.91064 0.57879 -0.21376 0.81800 -0.67579 -0.03947 0.40926 -0.11479 -0.05649 -0.16165 -0.09124 -0.14211 -0.05571 0.01844 -0.21198 -0.16416 -0.02665 -0.08113 -0.02754 0.12687 -0.08203 0.08480 0.10197 -0.20729 0.01923 -0.13374 0.06911 0.12023 0.08589 -0.17305 0.03776 0.10121 -0.20433 -0.16797 0.03080 -0.07599 -0.09809 -0.01030 0.08424 -0.05267 0.16870 0.25184 0.03677 -0.02809 -0.31803 0.00839 -0.16936 0.08171 0.12916 0.15235 0.07132 -0.11077 0.08414 0.26846 0.18061 0.59926 0.98511 -0.18603 -0.98163 0.92745 0.40163 0.08410 0.53890 0.45500 -0.66675 0.09116 0.13192 -0.01770 -0.23095 -0.02528 0.07340 -0.07421 -0.00792 -0.04379 0.02121 -0.01599 0.13129 -0.05759 -0.02652 -0.00110 0.01767 -0.14499 0.04503 0.07240 0.08059 -0.10602 0.06806 -0.01800 0.00505 0.00806 -0.02323 0.00238 -0.00129 0.00224 -0.00143 0.00569 -0.04516 -0.00320 0.00311 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13244 0.85925 0.96979 0.83688 1.26859 1.06749 1.07467 0.43126 0.32691 0.27209 1.13248 0.85921 0.97578 0.83513 1.23699 1.05123 1.10843 0.42737 0.19915 0.39388 1.13252 0.85918 0.97007 0.93228 1.12018 1.17325 1.09783 0.37184 0.38926 0.28531 1.15913 0.83117 0.82407 0.69082 0.99436 1.09850 1.03349 0.16820 0.33023 0.21922 1.15921 0.83109 0.84088 0.68166 0.95965 0.95914 1.15211 0.19119 0.15651 0.40728 1.17428 0.81406 0.72691 0.57046 0.86738 0.87069 0.90784 0.08134 0.04223 0.13992 1.17427 0.81424 0.72629 0.60561 0.87545 0.87905 0.91798 0.12933 0.06836 0.17748 1.17452 0.81402 0.79109 0.22731 0.87632 0.80165 0.81772 0.07860 0.11685 0.06283 1.17421 0.81427 0.72616 0.68994 0.93188 0.86612 0.92627 0.21783 0.13998 0.22327 1.17421 0.81434 0.72520 0.67942 0.92861 0.88699 0.91145 0.23450 0.15339 0.20647 1.17419 0.81424 0.73261 0.65011 0.81589 0.91650 0.96176 0.07850 0.15944 0.23049 1.17446 0.81417 0.79405 0.16876 0.84512 0.88007 0.79493 0.07075 0.03374 0.11889 0.52144 0.27833 0.51874 0.28391 0.51455 0.26139 0.51221 0.25230 0.51478 0.26837 0.51412 0.25498 0.51572 0.27005 0.51623 0.28600 0.51415 0.23606 0.49722 0.18388 0.51193 0.24370 0.51491 0.23191 0.49611 0.18376 0.50216 0.14519 -0.5814 3.3693 1.6157 3.7816 -67.1331 -73.0696 -66.9973 -20.2478 8.4917 -0.5636 1.9336 -4.0029 2.0694 -20.2478 8.4917 -0.5636 -37.7027 10.7196 2.8376 -17.6242 50.8068 -37.3630 -31.2719 -1.9910 -1.8732 9.2733 -2961.9350 -534.2045 -244.0966 -193.0256 151.7067 -33.2059 -10.1248 29.3015 -10.0925 -567.5061 -468.0249 -137.6182 -52.8917 10.8757 -15.9429 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:10,9,7,11,6,12,8,4,5,2,1,3/CRV:6.3,7.3,10.1,11.1/rA:26O1O1ONNCCC3CCCC3HHHHHHHHHHHHHH/rB:;;;s3;;s6;s1s4s6;s6;s7;s4;s2s5s11;s6;s7;s7;s9;s9;s9;s10;s10;s10;s4;s11;s11;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.508392 0.000000 3.958899 2.692689 0.000000 2.314831 3.499043 4.394903 0.000000 2.757204 2.299231 1.437182 3.078747 0.000000 2.462628 5.666860 5.707558 2.485136 4.589408 0.000000 3.038342 6.895919 6.821326 3.557654 5.633792 1.555069 0.000000 1.279555 4.389915 4.472791 1.380215 3.212166 1.532359 2.524445 0.000000 3.035592 6.082334 5.615434 3.531382 4.812608 1.550423 2.561844 2.512930 0.000000 3.666917 7.129401 7.472099 3.694242 6.135921 2.596412 1.543289 3.090927 3.956229 0.000000 2.823213 2.498984 3.782687 1.476723 2.449586 3.875133 4.805126 2.497851 4.808281 4.761160 0.000000 3.250950 1.283199 2.398893 2.526131 1.364006 4.629738 5.756501 3.242543 5.134239 6.014631 1.538272 0.000000 3.345007 5.754409 6.234280 2.531773 5.107956 1.110613 2.177178 2.168300 2.183571 2.793042 4.007449 4.872271 0.000000 4.025883 7.792261 7.677028 4.460512 6.565522 2.168418 1.107433 3.468648 2.719024 2.183338 5.796228 6.701163 2.528395 0.000000 2.737959 7.048866 6.595603 3.966260 5.474023 2.168976 1.106550 2.724169 2.797203 2.184405 5.023446 5.832855 3.079312 1.781140 0.000000 2.771108 6.272264 5.348766 3.971071 4.644080 2.188122 2.820184 2.745999 1.103930 4.282941 5.056868 5.241692 3.098909 3.072457 2.602693 0.000000 4.054522 7.101075 6.679355 4.439873 5.912923 2.192257 2.789724 3.478753 1.104793 4.213169 5.798023 6.194109 2.534214 2.484870 3.142939 1.793106 0.000000 3.370820 5.524300 5.113950 3.493616 4.480675 2.213766 3.534806 2.789129 1.105066 4.795003 4.671799 4.746081 2.537951 3.741472 3.816215 1.787875 1.790008 0.000000 4.473688 8.147804 8.374995 4.761545 7.048304 3.549920 2.193788 4.088077 4.750714 1.104768 5.743198 7.002016 3.801064 2.514771 2.537924 4.953988 4.869642 5.686974 0.000000 4.341984 7.234319 7.910446 3.770693 6.564745 2.860592 2.202895 3.490713 4.266311 1.106904 4.910969 6.239233 2.604751 2.560455 3.113121 4.830809 4.416074 4.975812 1.785455 0.000000 3.209235 6.478577 6.901546 3.228025 5.511388 2.889516 2.201431 2.793344 4.335128 1.105560 4.024072 5.344547 3.180744 3.110572 2.537267 4.555820 4.828810 5.060034 1.782027 1.790134 0.000000 3.223001 3.883453 5.122760 1.021021 3.907479 2.621292 3.762674 2.080362 3.687774 3.813061 2.162032 3.171162 2.217106 4.503599 4.408610 4.367831 4.432074 3.563844 4.910593 3.593983 3.534833 0.000000 2.661848 3.227306 4.072344 2.105704 2.689155 4.154301 4.768628 2.704920 5.183723 4.569962 1.105209 2.173020 4.466471 5.840299 4.817420 5.265160 6.178993 5.241415 5.424549 4.896088 3.662206 2.931483 0.000000 3.876097 2.586747 4.530176 2.108953 3.337099 4.579002 5.495094 3.374772 5.604829 5.240099 1.100610 2.135530 4.473230 6.441216 5.854573 5.987239 6.523067 5.412613 6.220080 5.190501 4.500575 2.345597 1.798161 0.000000 1.901989 3.256497 2.107486 2.963511 1.033849 4.010028 4.892202 2.666928 4.215552 5.484987 2.672655 2.133786 4.709807 5.829529 4.598065 3.893471 5.315716 4.083494 6.328423 6.046026 4.900481 3.899295 2.668310 3.722719 0.000000 4.614059 2.065001 1.011094 4.571952 1.910466 6.171268 7.381011 4.926272 6.158277 7.937403 3.809180 2.280422 6.545210 8.238614 7.275383 6.040608 7.207560 5.551004 8.894140 8.261630 7.342854 5.172888 4.255885 4.338848 2.834457 0.000000 1.7081853 0.4524888 0.4083343 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= 144 144 144 144 145 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4714 LenP2D= 16079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.51D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -609.139253880788 -608.832150118835 0.307103761952 -609.379114693623 -0.546964574788 -609.463453095890 -0.084338402266 -609.498385397625 -0.034932301736 -609.507080062224 -0.008694664598 -609.508242248874 -0.001162186650 -609.508342300742 -0.000100051868 -609.508344706678 -0.000002405936 -609.508395793626 -0.000051086948 -609.508395291136 0.000000502490 -609.508396049288 -0.000000758152 -609.508396059000 -0.000000009712 -609.508396079169 -0.000000020169 -609.508396079493 -0.000000000323 -609.508396079618 -0.000000000125 -609.508396079626 -0.000000000009 -609.508396080 17 6.074705267394e+02 -2.898877727520e+03 9.457682279342e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532137. IVT= 86386 IEndB= 86386 NGot= 2818572288 MDV= 2757694052 LenX= 2757694052 LenY= 2757671707 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.28741195e-01 1.32558509e+00 6.35651633e-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 25 26 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014784214 0.032344435 -0.039900365 -0.001371642 -0.042628681 -0.000578939 -0.024152903 -0.008347723 0.000475860 0.007946516 0.009953730 0.002112345 0.017933872 -0.001991893 0.009380637 0.007354163 -0.001572281 -0.006761869 -0.003111405 0.005110272 0.001341649 0.013386595 -0.031160903 0.039902824 -0.005305283 -0.007575337 0.000971181 0.005120291 0.004156528 -0.000024861 0.006988826 0.000597378 0.004278574 -0.004650459 0.033689560 -0.000904599 0.001624863 -0.000290538 0.008030970 0.003560058 -0.006803033 0.001399847 -0.003661250 -0.001570677 -0.005542940 -0.000433697 0.001072261 -0.005663993 0.005685048 -0.003620621 0.000713873 -0.005539536 -0.004333610 0.001680138 0.006323289 0.004055741 -0.001521825 0.001502764 0.000943528 0.008116331 -0.005365759 0.003146514 -0.001951883 0.001185062 -0.003438603 0.000098278 0.002623954 0.006566411 -0.001906500 -0.003381187 0.003860371 0.006583376 0.002562769 0.007891917 0.005285955 -0.012040733 -0.000054749 -0.025614065 0.042628681 0.012225458 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -609.547044537549 -609.547105758419 -0.000061220870 -609.547105773858 -0.000000015439 -609.547106035759 -0.000000261901 -609.547106272138 -0.000000236379 -609.547106307629 -0.000000035491 -609.547106308292 -0.000000000663 -609.547106308316 -0.000000000025 -609.547106308324 -0.000000000008 -609.547106308329 -0.000000000004 -609.547106308 10 6.067132305661e+02 -2.904570422590e+03 9.486681025308e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532137. IVT= 86386 IEndB= 86386 NGot= 2818572288 MDV= 2757694052 LenX= 2757694052 LenY= 2757671707 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= 11026 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.804202 -18.756095 -18.743852 -14.068195 -14.056719 -10.020109 -10.005845 -9.965106 -9.931166 -9.906749 -9.898047 -9.893638 -1.007528 -0.968174 -0.931323 -0.867768 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1.103288 1.116300 1.143339 1.146353 1.187182 1.233845 1.262378 1.318122 1.363723 1.473488 1.608496 1.647098 1.732464 22.386216 22.418926 22.551376 22.571212 22.600943 22.638364 22.652308 31.414423 31.469235 41.454762 41.535798 41.560783 29.118672 29.117471 29.118570 22.045603 22.045493 15.957381 15.957103 15.957287 15.957892 15.958487 15.956884 15.957491 2.354774 2.420124 2.699498 2.165869 2.285902 1.437188 1.614675 1.429389 1.606222 1.584044 1.647214 1.370180 1.667991 1.486724 1.443751 1.310963 1.154261 1.362479 1.307061 1.352476 1.449247 1.632041 1.957815 1.661076 1.516166 1.865694 1.464506 1.252037 1.211796 1.306457 2.065806 2.106140 2.335840 2.310611 2.372266 2.134912 2.226200 2.813346 1.422973 1.451191 1.085655 1.309458 1.619599 1.787161 1.071644 1.207020 1.365229 1.320565 1.276856 1.207658 1.429397 1.359496 1.459804 1.056495 1.186866 1.174214 1.363705 1.207848 1.586245 1.261430 1.414345 1.412921 1.434713 1.390407 1.543968 1.587405 1.841945 1.956023 1.812007 1.951805 2.081884 2.569956 2.269810 1.836494 2.497320 2.490453 2.106183 2.483985 2.961303 2.931293 2.363292 2.277943 2.146760 1.768554 2.194335 2.306914 2.138275 2.315349 2.442938 2.208336 2.313322 2.338342 2.502837 2.603304 2.879179 2.697931 2.816355 3.019635 2.816731 2.822189 2.867938 3.013154 2.768269 2.738493 2.816914 2.948955 2.942530 2.552685 2.829605 2.646143 2.707856 2.691476 2.670233 2.714310 2.686936 2.762752 2.979643 3.325582 2.927053 2.818912 3.789025 4.820918 5.094331 5.198071 57.410810 57.407578 57.406987 57.384750 57.404227 57.388739 57.372656 80.073807 80.073155 105.850324 105.845909 105.843014 6.067132305661D+02 PT3139S Fri Sep 1 10:23:49 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 23 24 25 26 O O O N N C C C C C C C H H H H H H H H H H H H H H -0.239358 -0.219656 -0.331708 -0.349195 -0.338715 -0.195116 -0.368062 0.239074 -0.709929 -0.714576 -0.533727 0.305067 0.200232 0.197353 0.224059 0.235487 0.216849 0.230905 0.214227 0.197764 0.249790 0.318902 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1.03469 1.04221 1.06266 1.08073 1.09046 1.10329 1.11630 1.14334 1.14635 1.18718 1.23385 1.26238 1.31812 1.36372 1.47349 1.60850 1.64710 1.73246 22.38622 22.41893 22.55138 22.57121 22.60094 22.63836 22.65231 31.41442 31.46923 41.45476 41.53580 41.56078 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80420 -18.75609 -18.74385 -14.06819 -14.05672 -10.02011 -10.00584 -9.96511 -9.93117 -9.90675 -9.89805 -9.89364 -1.00753 -0.96817 -0.93132 -0.86777 -0.79060 -0.74746 -0.68515 -0.66669 -0.59532 -0.57550 -0.55796 -0.54154 -0.49239 -0.48055 -0.45752 -0.45287 -0.41103 -0.39739 -0.39133 -0.38383 -0.37612 -0.36866 -0.36185 -0.35126 -0.33528 -0.33118 -0.32882 -0.30910 -0.30279 -0.29615 -0.28996 -0.25313 -0.22901 -0.21721 -0.19114 -0.04936 -0.03437 0.01344 0.03614 0.07296 0.08135 0.08934 0.10599 0.11211 0.11502 0.12252 0.12883 0.13750 0.14691 0.15476 0.16095 0.16745 0.17236 0.17565 0.17858 0.19010 0.19298 0.20446 0.22072 0.24028 0.25032 0.25418 0.26686 0.27442 0.28515 0.30504 0.31243 0.33275 0.33697 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0.34468 0.54334 -0.22322 -0.11531 -0.20821 0.20681 0.12253 -0.20220 0.10807 -0.02219 -0.00633 0.00039 -0.00247 -0.05536 -0.00680 0.00289 0.00402 0.00357 0.00263 -0.07832 0.01494 0.00181 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13247 0.85925 0.96369 0.87323 1.20048 1.09006 1.10073 0.41949 0.38481 0.29738 1.13254 0.85921 0.97079 0.86947 1.08251 1.08059 1.20717 0.30084 0.40333 0.42430 1.13255 0.85919 0.96802 0.92897 0.95943 1.28268 1.12768 0.24718 0.48854 0.38460 1.15919 0.83111 0.82815 0.70486 1.02433 1.08869 0.98946 0.25474 0.34220 0.14376 1.15932 0.83098 0.84881 0.70825 0.92850 1.12468 0.98236 0.19635 0.38478 0.14120 1.17433 0.81409 0.72558 0.58844 0.85311 0.86427 0.90452 0.07138 0.04561 0.13670 1.17431 0.81427 0.72565 0.62271 0.86829 0.87842 0.90403 0.12883 0.09226 0.15573 1.17459 0.81401 0.79181 0.26416 0.85545 0.78211 0.82476 0.07376 0.10949 0.02312 1.17425 0.81432 0.72487 0.70672 0.92497 0.87536 0.90503 0.22281 0.16249 0.19349 1.17425 0.81437 0.72379 0.69202 0.92110 0.88980 0.89448 0.23116 0.16703 0.18932 1.17427 0.81423 0.73207 0.67111 0.80247 0.88441 0.97036 0.04416 0.14020 0.24029 1.17449 0.81422 0.79016 0.20834 0.87436 0.79325 0.83208 0.06317 0.16513 0.01511 0.51632 0.28771 0.51374 0.28128 0.51018 0.25806 0.50721 0.24945 0.51016 0.27211 0.51044 0.26792 0.51031 0.26517 0.51067 0.28737 0.51135 0.25943 0.49305 0.19182 0.50589 0.23079 0.50830 0.24321 0.46054 0.14655 0.46387 0.16290 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 25 26 O O O N N C C C C C C C H H H H H H H H H H H H H H -0.321591 -0.330738 -0.378830 -0.366488 -0.305239 -0.178027 -0.364496 0.286733 -0.704316 -0.697310 -0.473580 0.269693 0.195971 0.204985 0.231766 0.243344 0.217727 0.221631 0.224517 0.201956 0.229214 0.315135 0.263316 0.248487 0.392910 0.373230 0.00000 1.87786617e+00 -1.73488120e-01 9.38304516e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7731 -0.4410 2.3849 5.3539 -81.6954 -70.6568 -75.4456 -2.3790 3.7940 1.5272 -5.7628 5.2758 0.4870 -2.3790 3.7940 1.5272 40.0282 -18.7786 6.6763 -4.8078 -14.3322 -19.9190 19.1941 -7.0736 1.1099 -0.5468 -2689.7920 -464.2308 -461.4996 92.2603 113.1339 47.8923 -86.2212 68.6331 -88.0909 -510.8026 -619.5397 -160.2232 -35.6586 11.4886 7.1206 0 -609.5471063 4.774E-9 2.779E-5 -4.2844853,3.9224214,0.3620639,-1.7687198,2.82076,1.1354217 C01 [X(C7H14N2O3)] 1.8778662 -0.1734881 0.9383045 @ 0.000034683 -0.000021015 0.000013773 -0.000056264 -0.000018558 0.000027818 -0.000049963 0.000000264 -0.000001648 0.000092926 0.000059523 0.000024542 0.000091288 -0.000007542 -0.000023768 -0.000040022 -0.000049567 -0.000007419 0.000009437 0.000047154 -0.000010872 -0.000041414 0.000051769 -0.000015571 0.000011477 0.000024207 0.000024940 0.000003481 -0.000015053 -0.000006232 -0.000001505 -0.000049257 -0.000026366 0.000022655 0.000056436 -0.000028780 -0.000001020 0.000016387 0.000002192 -0.000003106 -0.000013218 0.000010435 -0.000008314 -0.000010681 -0.000001156 -0.000002638 -0.000010592 -0.000003582 -0.000003359 -0.000012421 -0.000001345 -0.000001032 -0.000010188 0.000003222 -0.000001840 -0.000004053 -0.000013658 0.000000691 0.000005078 -0.000005758 0.000003176 -0.000007083 -0.000011387 -0.000050580 -0.000019146 0.000000806 -0.000006933 -0.000007908 -0.000013140 0.000027650 0.000012070 -0.000006884 -0.000010501 -0.000003074 0.000051488 -0.000018973 -0.000013532 0.000018352 160.0865 AuxInfo=1/0/N:10,9,7,11,6,12,8,4,5,2,1,3/CRV:6.3,7.3,10.1,11.1/rA:26O1O1ONNCCC3CCCC3HHHHHHHHHHHHHH/rB:;;;s3;;s6;s1s4s6;s6;s7;s4;s2s5s11;s6;s7;s7;s9;s9;s9;s10;s10;s10;s4;s11;s11;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000153465 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.0865 0 1 AuxInfo=1/0/N:10,9,7,11,6,12,8,4,5,2,1,3/CRV:6.3,7.3,10.1,11.1/rA:26O1O1ONNCCC3CCCC3HHHHHHHHHHHHHH/rB:;;;s3;;s6;s1s4s6;s6;s7;s4;s2s5s11;s6;s7;s7;s9;s9;s9;s10;s10;s10;s4;s11;s11;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-302.inp" -scrdir="/scratch/" chk=000153465-Freq.chk nprocshared=8 mem=21GB #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 000153465 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 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 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| 0.000263 0.000064 0.069972 0.026580 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.100826e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 739.6419601606 148 344 148 47 47 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 26 26 26 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 0 0 160.0865 AuxInfo=1/0/N:10,9,7,11,6,12,8,4,5,2,1,3/CRV:6.3,7.3,10.1,11.1/rA:26O1O1ONNCCC3CCCC3HHHHHHHHHHHHHH/rB:;;;s3;;s6;s1s4s6;s6;s7;s4;s2s5s11;s6;s7;s7;s9;s9;s9;s10;s10;s10;s4;s11;s11;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.508392 0.000000 3.958899 2.692689 0.000000 2.314831 3.499043 4.394903 0.000000 2.757205 2.299231 1.437182 3.078747 0.000000 2.462628 5.666860 5.707558 2.485135 4.589408 0.000000 3.038342 6.895919 6.821326 3.557654 5.633792 1.555069 0.000000 1.279555 4.389916 4.472791 1.380215 3.212166 1.532358 2.524444 0.000000 3.035592 6.082335 5.615435 3.531382 4.812608 1.550423 2.561844 2.512930 0.000000 3.666918 7.129401 7.472100 3.694242 6.135922 2.596412 1.543289 3.090927 3.956229 0.000000 2.823213 2.498984 3.782687 1.476723 2.449587 3.875133 4.805126 2.497852 4.808281 4.761159 0.000000 3.250950 1.283200 2.398893 2.526131 1.364006 4.629737 5.756501 3.242544 5.134239 6.014632 1.538273 0.000000 3.345007 5.754409 6.234280 2.531772 5.107956 1.110613 2.177177 2.168299 2.183571 2.793041 4.007449 4.872271 0.000000 4.025884 7.792261 7.677028 4.460512 6.565523 2.168418 1.107434 3.468648 2.719024 2.183338 5.796228 6.701163 2.528395 0.000000 2.737959 7.048866 6.595604 3.966260 5.474024 2.168976 1.106549 2.724169 2.797203 2.184405 5.023447 5.832855 3.079311 1.781140 0.000000 2.771108 6.272264 5.348767 3.971071 4.644080 2.188122 2.820184 2.745999 1.103931 4.282940 5.056868 5.241692 3.098909 3.072457 2.602693 0.000000 4.054522 7.101074 6.679355 4.439873 5.912922 2.192257 2.789724 3.478752 1.104792 4.213168 5.798022 6.194108 2.534214 2.484871 3.142939 1.793106 0.000000 3.370820 5.524301 5.113950 3.493615 4.480675 2.213767 3.534806 2.789129 1.105066 4.795003 4.671799 4.746081 2.537951 3.741473 3.816216 1.787875 1.790008 0.000000 4.473689 8.147805 8.374996 4.761545 7.048305 3.549920 2.193789 4.088078 4.750714 1.104769 5.743198 7.002017 3.801064 2.514771 2.537924 4.953988 4.869642 5.686975 0.000000 4.341984 7.234319 7.910446 3.770694 6.564745 2.860592 2.202896 3.490713 4.266311 1.106904 4.910969 6.239233 2.604751 2.560455 3.113121 4.830808 4.416074 4.975812 1.785455 0.000000 3.209235 6.478578 6.901547 3.228026 5.511389 2.889515 2.201430 2.793345 4.335128 1.105560 4.024072 5.344547 3.180743 3.110572 2.537267 4.555819 4.828809 5.060034 1.782027 1.790134 0.000000 3.223002 3.883454 5.122761 1.021022 3.907480 2.621292 3.762675 2.080363 3.687774 3.813061 2.162032 3.171162 2.217106 4.503599 4.408611 4.367831 4.432073 3.563845 4.910594 3.593983 3.534833 0.000000 2.661848 3.227307 4.072344 2.105704 2.689155 4.154300 4.768627 2.704920 5.183724 4.569962 1.105210 2.173021 4.466470 5.840299 4.817420 5.265160 6.178992 5.241415 5.424549 4.896088 3.662206 2.931484 0.000000 3.876098 2.586747 4.530176 2.108953 3.337099 4.579001 5.495094 3.374773 5.604830 5.240100 1.100611 2.135531 4.473230 6.441217 5.854574 5.987239 6.523066 5.412613 6.220081 5.190501 4.500575 2.345598 1.798161 0.000000 1.901989 3.256498 2.107486 2.963511 1.033849 4.010028 4.892202 2.666928 4.215553 5.484988 2.672655 2.133786 4.709807 5.829530 4.598066 3.893472 5.315716 4.083495 6.328424 6.046026 4.900481 3.899296 2.668311 3.722720 0.000000 4.614058 2.065002 1.011093 4.571952 1.910465 6.171268 7.381011 4.926272 6.158277 7.937404 3.809181 2.280422 6.545210 8.238614 7.275383 6.040608 7.207560 5.551004 8.894141 8.261631 7.342854 5.172888 4.255886 4.338848 2.834457 0.000000 C7H14N2O3 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 0 0 160.0865 AuxInfo=1/0/N:10,9,7,11,6,12,8,4,5,2,1,3/CRV:6.3,7.3,10.1,11.1/rA:26O1O1ONNCCC3CCCC3HHHHHHHHHHHHHH/rB:;;;s3;;s6;s1s4s6;s6;s7;s4;s2s5s11;s6;s7;s7;s9;s9;s9;s10;s10;s10;s4;s11;s11;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7081853 0.4524887 0.4083343 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= 5050 NPrTT= 25494 LenC2= 4714 LenP2D= 16079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.51D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -609.215718705451 -608.990191522588 0.225527182863 -609.424835288430 -0.434643765842 -609.467028607579 -0.042193319149 -609.534078162301 -0.067049554722 -609.544274113286 -0.010195950985 -609.546774817706 -0.002500704420 -609.546983077613 -0.000208259907 -609.546995274461 -0.000012196848 -609.547008203770 -0.000012929309 -609.547007863245 0.000000340525 -609.547008458817 -0.000000595572 -609.547008442988 0.000000015830 -609.547008495086 -0.000000052099 -609.547008497108 -0.000000002022 -609.547008497275 -0.000000000166 -609.547008497307 -0.000000000032 -609.547008497306 0.000000000001 -609.547008497 18 6.067136184181e+02 -2.904571100205e+03 9.486685131285e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532385. IVT= 86634 IEndB= 86634 NGot= 2818572288 MDV= 2757693804 LenX= 2757693804 LenY= 2757671459 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453426. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.86D-15 1.23D-09 XBig12= 1.34D+02 6.12D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.86D-15 1.23D-09 XBig12= 4.22D+01 2.00D+00. 78 vectors produced by pass 2 Test12= 5.86D-15 1.23D-09 XBig12= 8.35D-02 5.62D-02. 78 vectors produced by pass 3 Test12= 5.86D-15 1.23D-09 XBig12= 4.29D-05 7.15D-04. 40 vectors produced by pass 4 Test12= 5.86D-15 1.23D-09 XBig12= 4.05D-09 6.15D-06. 3 vectors produced by pass 5 Test12= 5.86D-15 1.23D-09 XBig12= 3.66D-13 5.99D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 355 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.940 -0.182 98.724 4.078 -8.368 82.971 174.986 -7.825 174.890 15.142 -47.632 169.181 (Enter /mnt/data/applications/G09/g09/l716.exe) PT708.900S Fri Sep 1 10:25:34 2017 -18.80420 -18.75609 -18.74384 -14.06818 -14.05671 -10.02010 -10.00583 -9.96510 -9.93115 -9.90674 -9.89804 -9.89363 -1.00752 -0.96817 -0.93132 -0.86776 -0.79059 -0.74746 -0.68514 -0.66668 -0.59531 -0.57550 -0.55796 -0.54154 -0.49238 -0.48055 -0.45752 -0.45286 -0.41102 -0.39738 -0.39133 -0.38382 -0.37612 -0.36865 -0.36184 -0.35126 -0.33527 -0.33118 -0.32882 -0.30910 -0.30279 -0.29615 -0.28995 -0.25313 -0.22901 -0.21720 -0.19114 -0.04936 -0.03437 0.01344 0.03614 0.07297 0.08136 0.08934 0.10599 0.11213 0.11503 0.12252 0.12888 0.13751 0.14692 0.15477 0.16094 0.16746 0.17237 0.17566 0.17855 0.19011 0.19299 0.20446 0.22077 0.24028 0.25032 0.25421 0.26690 0.27441 0.28515 0.30508 0.31242 0.33273 0.33697 0.34733 0.36614 0.37368 0.39120 0.39829 0.41093 0.41887 0.44009 0.45471 0.46687 0.47764 0.48723 0.49714 0.51880 0.53244 0.56163 0.58951 0.62335 0.62704 0.64231 0.67421 0.69694 0.72427 0.76800 0.78580 0.79907 0.81860 0.81937 0.86974 0.87350 0.89937 0.91611 0.93061 0.96291 0.98077 0.98842 1.01773 1.03469 1.04221 1.06266 1.08074 1.09047 1.10329 1.11629 1.14335 1.14636 1.18719 1.23386 1.26240 1.31812 1.36373 1.47349 1.60850 1.64709 1.73249 22.38623 22.41894 22.55138 22.57122 22.60095 22.63837 22.65232 31.41444 31.46924 41.45477 41.53580 41.56079 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 25 26 O O O N N C C C C C C C H H H H H H H H H H H H H H -0.321595 -0.330775 -0.378841 -0.366578 -0.305336 -0.177555 -0.364709 0.286670 -0.704401 -0.697280 -0.473510 0.269895 0.195871 0.205000 0.231789 0.243342 0.217718 0.221630 0.224520 0.201935 0.229213 0.315143 0.263271 0.248471 0.392894 0.373218 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N N C C C C C C C -0.321595 -0.330775 -0.005623 -0.051435 0.087559 0.018316 0.072080 0.286670 -0.021711 -0.041612 0.038232 0.269895 0.00000 -1.83303338e+00 -7.26520276e-01 7.41212119e-01 1.21940376e+02 -1.82150392e-01 9.87244026e+01 4.07831505e+00 -8.36782035e+00 8.29712093e+01 -17.2995 -11.3429 -5.9837 -0.0006 -0.0003 0.0005 15.7639 42.7450 62.9283 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 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|A|A|A|A|A|A 14.5920 42.6953 62.9198 84.8970 123.1760 158.5160 180.5587 187.0837 216.9969 233.0787 249.2736 273.9093 304.0785 312.5259 367.5406 421.9884 456.5110 495.0464 544.9145 593.8116 623.5121 712.5947 719.3802 749.2026 789.3934 817.9063 856.1831 911.1415 955.6376 961.2275 999.9161 1022.3816 1033.7704 1054.2246 1094.5909 1103.5377 1165.5742 1205.4993 1236.3400 1255.8208 1262.2918 1271.3371 1326.1585 1332.3744 1353.4121 1357.4928 1386.5087 1392.6971 1433.6765 1458.8666 1471.7408 1475.3525 1479.5045 1481.9600 1484.1959 1497.3021 1572.5568 1599.1597 2963.1799 2974.8966 2986.0892 2989.9544 3021.0484 3043.1168 3073.0808 3078.7054 3082.7050 3094.8271 3116.8701 3274.9027 3368.1068 3560.2361 4.0748 4.2885 6.6735 2.6871 3.6056 3.5531 3.0962 3.9979 1.0684 1.5672 2.6260 3.0600 4.8863 4.4456 2.9651 3.1403 1.8194 1.6487 1.1965 3.6063 2.7226 5.3368 2.0418 1.4588 1.9490 1.8190 2.1184 3.7948 2.1818 1.5711 2.3035 1.8248 3.5238 3.5676 2.1287 1.7664 2.2583 1.5923 1.7510 1.3619 1.3238 1.2335 1.3974 1.2886 1.5280 1.6598 1.1954 1.2146 1.1521 1.0754 1.0862 1.4087 1.0767 1.0695 1.2524 1.7211 6.4035 4.5022 1.0827 1.0365 1.0367 1.0596 1.0635 1.1005 1.1008 1.0995 1.1002 1.1004 1.1002 1.0639 1.0891 1.0786 0.0005 0.0046 0.0156 0.0114 0.0322 0.0526 0.0595 0.0824 0.0296 0.0502 0.0961 0.1353 0.2662 0.2558 0.2360 0.3295 0.2234 0.2381 0.2093 0.7492 0.6236 1.5967 0.6225 0.4824 0.7155 0.7170 0.9149 1.8561 1.1739 0.8553 1.3569 1.1238 2.2188 2.3361 1.5027 1.2674 1.8076 1.3633 1.5769 1.2655 1.2428 1.1746 1.4480 1.3478 1.6490 1.8021 1.3540 1.3880 1.3952 1.3485 1.3862 1.8066 1.3886 1.3838 1.6255 2.2734 9.3300 6.7835 5.6009 5.4046 5.4465 5.5813 5.7190 6.0047 6.1252 6.1401 6.1600 6.2097 6.2975 6.7229 7.2792 8.0547 0.5955 1.6710 2.3794 0.8585 5.6145 8.1306 1.1074 1.3714 0.1481 8.0104 17.9011 0.2200 9.0141 6.7266 25.2765 0.5592 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