Gaussian 09 GINC-KIMIK2033 CBGUSER 000217948 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 230.1579999999999 0 1 AuxInfo=1/0/N:13,18,16,17,14,15,7,9,12,6,8,10,11,4,5,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:31O1O1NNNC3CC3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s3s4s6;s4s7;s1s5s6;s2s3s5;s3;s5;s12;s12;s14;s15;s16s17;s7;s7;s9;s9;s4;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1649.inp" -scrdir="/scratch/" chk=000217948.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000217948 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 12 12 13 13 13 14 14 15 15 16 16 17 17 18 10 11 8 11 12 8 9 23 10 11 13 7 8 10 9 19 20 21 22 14 15 24 25 26 16 27 17 28 18 29 18 30 31 1.2123 1.2136 1.4003 1.4602 1.4552 1.4128 1.5086 1.0162 1.4648 1.4074 1.4895 1.5027 1.3827 1.4305 1.5571 1.1047 1.106 1.1057 1.1098 1.4041 1.4036 1.1075 1.1029 1.1033 1.3965 1.0909 1.397 1.0915 1.3991 1.09 1.3987 1.0903 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 8 8 11 8 8 9 10 10 11 7 7 8 6 6 6 9 9 19 3 3 4 4 4 4 7 7 21 1 1 5 2 2 3 3 3 14 5 5 5 24 24 25 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 12 12 9 23 23 11 13 13 8 10 10 9 19 20 19 20 20 4 6 6 7 21 22 21 22 22 5 6 6 3 5 5 14 15 15 24 25 26 25 26 26 16 27 27 17 28 28 18 29 29 18 30 30 17 31 31 118.9735 121.5916 119.3304 107.1396 119.307 117.4403 126.0813 118.3465 115.5715 110.0164 126.1531 123.8283 103.5718 111.5715 111.2012 112.192 111.5798 106.8222 125.1033 122.1297 112.7313 105.9592 111.7086 107.4659 111.8456 111.5817 108.218 117.5753 130.0051 112.4155 119.3285 124.1553 116.5059 119.6358 119.1321 121.232 109.4578 110.5195 110.7191 108.5796 108.9843 108.5337 118.9169 120.7357 120.3434 118.9139 120.444 120.614 120.4241 119.5896 119.9837 120.426 119.5441 120.0291 120.0756 119.9615 119.9601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 11 11 12 12 8 8 12 12 8 8 11 11 9 9 23 23 8 8 8 23 23 23 11 11 13 13 10 10 13 13 10 10 10 11 11 11 8 8 8 10 10 10 7 7 10 10 7 7 8 8 6 6 6 19 19 19 20 20 20 3 3 15 15 3 3 14 14 12 12 27 27 12 12 28 28 14 14 29 29 15 15 30 30 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 8 8 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 6 4 6 2 5 2 5 14 15 14 15 3 6 3 6 7 21 22 7 21 22 1 6 1 6 2 3 2 3 24 25 26 24 25 26 9 19 20 9 19 20 3 4 3 4 1 5 1 5 4 21 22 4 21 22 4 21 22 16 27 16 27 17 28 17 28 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 31 176.2706 -1.3976 0.0124 -177.6558 178.1351 -0.7457 -5.5207 175.5985 50.6827 -129.4351 -125.5625 54.3197 174.4624 -7.6785 37.899 -144.2419 7.4195 -114.6144 126.8288 144.9221 22.8882 -95.6686 179.3268 -0.0086 -0.9762 179.6884 -177.3797 1.4413 2.9159 -178.2631 11.5481 -107.9926 131.7137 -168.7233 71.736 -48.5577 0.3353 121.2169 -119.6298 179.8041 -59.3142 59.8391 -177.431 4.6373 3.0853 -174.8464 -0.9041 178.3269 178.4952 -2.2739 -4.6882 117.258 -121.3566 -125.1497 -3.2035 118.1819 115.0182 -123.0356 -1.6502 -178.9025 1.8222 1.2179 -178.0574 179.2293 -2.6875 -0.8904 177.1927 -0.5893 179.9923 178.689 -0.7295 -0.0692 179.5998 -178.1489 1.52 -0.3472 -179.74 179.069 -0.3238 0.6827 -179.9245 -178.9846 0.4082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 186 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8245 LenP2D= 27403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 8.07D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00223 0.00544 0.00945 0.00955 0.01178 0.01185 0.01306 0.01448 0.01559 0.01804 0.01968 0.02069 0.02090 0.02101 0.02107 0.02115 0.02119 0.02122 0.02176 0.03822 0.04048 0.04522 0.04871 0.05586 0.06002 0.07274 0.07411 0.08043 0.08074 0.08307 0.10578 0.14759 0.15537 0.15741 0.15995 0.15998 0.15999 0.16001 0.16015 0.16059 0.21189 0.22002 0.22026 0.22508 0.23664 0.24283 0.24950 0.25000 0.25177 0.25408 0.26040 0.26783 0.27856 0.29134 0.29911 0.32214 0.32658 0.32825 0.33031 0.33082 0.33162 0.33261 0.33356 0.33810 0.34538 0.34656 0.34783 0.34806 0.34835 0.34967 0.36359 0.37945 0.39870 0.41451 0.41684 0.42173 0.43686 0.44925 0.45266 0.45864 0.45892 0.46193 0.47228 0.48200 0.83093 0.98674 RFO step: Lambda=-1.55410267D-07. 1 2 3 0.00147790 0.00000351 0.00000000 0.00000340 0.00000025 0.00000025 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 R26 R27 R28 R29 R30 R31 R32 R33 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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.40165 2.38546 2.62873 2.72751 2.74302 2.61006 2.81969 1.92471 2.77307 2.64397 2.79577 2.87070 2.62418 2.69889 2.97014 2.08453 2.08990 2.09341 2.08550 2.67590 2.67163 2.07898 2.08380 2.08399 2.67007 2.06953 2.66704 2.06570 2.67165 2.06989 2.67375 2.06949 2.06982 2.08548 2.11714 2.08050 1.91628 2.16092 2.15961 2.20535 2.05562 2.02221 1.90697 2.25152 2.12437 1.79820 1.96329 1.94200 1.95022 1.94332 1.86844 2.17379 2.15145 1.95794 1.81682 1.92129 1.92904 1.94239 1.96191 1.89197 2.09278 2.21505 1.97529 2.11048 2.14892 2.02378 2.08229 2.09727 2.10363 1.86384 1.92433 1.92578 1.93014 1.92995 1.89015 2.08754 2.09132 2.10407 2.08476 2.08900 2.10921 2.09742 2.08751 2.09811 2.10202 2.08595 2.09521 2.09079 2.09619 2.09614 -3.11155 0.02603 0.04236 -3.10324 3.11439 -0.03168 -0.03926 3.09785 0.99948 -2.14367 -2.12983 1.01021 3.01149 -0.12648 0.18278 -2.95519 0.21269 -1.87067 2.32300 3.04169 0.95834 -1.13119 -3.13232 0.01981 0.00591 -3.12514 -3.13737 0.00881 0.00752 -3.12949 -0.00671 -2.10444 2.09160 3.13188 1.03415 -1.05299 0.15038 2.25318 -1.93361 -3.01856 -0.91577 1.18063 3.12212 -0.02304 0.00551 -3.13965 0.01497 -3.13805 3.12621 -0.02681 -0.21179 1.85717 -2.29995 -2.32351 -0.25455 1.87152 1.87129 -2.34294 -0.21687 -3.12157 0.04458 0.02158 -3.09545 3.13268 -0.03099 -0.01049 3.10903 -0.01598 -3.13865 3.10087 -0.02180 -0.00625 3.13255 -3.12551 0.01329 -0.00053 -3.13057 3.12202 -0.00802 0.01175 -3.14139 -3.12703 0.00301 -0.00007 -0.00012 0.00006 -0.00006 0.00005 0.00001 -0.00002 0.00000 -0.00014 0.00010 0.00001 -0.00005 0.00001 0.00004 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00005 -0.00006 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00005 0.00004 0.00001 0.00000 -0.00004 0.00004 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00004 0.00003 0.00020 0.00003 0.00007 -0.00004 0.00001 0.00011 -0.00004 0.00004 -0.00005 0.00007 -0.00001 -0.00006 -0.00001 0.00002 -0.00001 0.00003 0.00002 0.00000 0.00002 -0.00006 0.00006 0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00006 -0.00003 0.00009 -0.00011 -0.00012 -0.00018 0.00001 -0.00004 0.00003 -0.00005 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0.00001 0.00001 0.00003 0.00012 0.00014 0.00002 -0.00004 0.00004 -0.00002 -0.00002 0.00003 -0.00005 0.00001 0.00006 -0.00001 0.00007 -0.00023 0.00007 0.00009 0.00006 0.00003 -0.00029 0.00011 -0.00003 -0.00008 -0.00003 0.00006 0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00006 -0.00004 -0.00001 -0.00004 0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00009 -0.00003 -0.00005 -0.00015 -0.00012 -0.00032 -0.00005 0.00013 -0.00008 0.00002 -0.00002 0.00000 -0.00002 0.00006 0.00002 0.00005 -0.00004 -0.00007 0.00006 -0.00012 0.00006 0.00005 0.00001 -0.00009 0.00001 0.00002 0.00001 0.00016 -0.00023 0.00007 -0.00009 0.00008 0.00001 0.00001 -0.00010 0.00010 0.00000 -0.00014 -0.00003 0.00019 -0.00011 0.00009 -0.00007 0.00002 0.00006 -0.00004 0.00000 0.00003 0.00001 0.00003 -0.00003 -0.00004 0.00004 0.00000 0.00004 -0.00002 -0.00002 -0.00039 0.00000 -0.00099 -0.00059 0.00006 -0.00025 0.00064 0.00033 0.00040 0.00016 -0.00019 -0.00043 -0.00005 -0.00041 0.00197 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-0.00002 -0.00012 0.00000 0.00018 0.00005 0.00008 -0.00004 2.40156 2.38541 2.62883 2.72747 2.74311 2.61021 2.81971 1.92476 2.77289 2.64405 2.79578 2.87057 2.62421 2.69895 2.97010 2.08454 2.08993 2.09342 2.08552 2.67586 2.67160 2.07899 2.08370 2.08408 2.67008 2.06949 2.66708 2.06570 2.67164 2.06988 2.67373 2.06949 2.06981 2.08552 2.11707 2.08054 1.91602 2.16067 2.15910 2.20530 2.05571 2.02217 1.90694 2.25146 2.12446 1.79813 1.96339 1.94198 1.95033 1.94329 1.86835 2.17393 2.15130 1.95795 1.81681 1.92128 1.92899 1.94238 1.96199 1.89196 2.09282 2.21499 1.97531 2.11026 2.14909 2.02382 2.08229 2.09716 2.10373 1.86386 1.92408 1.92596 1.93070 1.92938 1.89022 2.08746 2.09136 2.10411 2.08471 2.08903 2.10923 2.09743 2.08754 2.09806 2.10200 2.08598 2.09520 2.09083 2.09618 2.09612 -3.11187 0.02611 0.04133 -3.10388 3.11366 -0.03193 -0.03929 3.09831 0.99948 -2.14380 -2.13054 1.00937 3.01069 -0.12764 0.18536 -2.95296 0.21415 -1.86919 2.32452 3.03982 0.95649 -1.13300 -3.13285 0.01973 0.00586 -3.12475 -3.13662 0.00906 0.00780 -3.12970 -0.01193 -2.11020 2.08581 3.12709 1.02881 -1.05836 0.15098 2.25391 -1.93293 -3.01812 -0.91518 1.18116 3.12209 -0.02272 0.00562 -3.13919 0.01551 -3.13799 3.12657 -0.02692 -0.21300 1.85594 -2.30114 -2.32486 -0.25592 1.87018 1.87000 -2.34425 -0.21814 -3.12151 0.04447 0.02178 -3.09543 3.13264 -0.03124 -0.01065 3.10864 -0.01602 -3.13871 3.10101 -0.02168 -0.00627 3.13263 -3.12530 0.01359 -0.00068 -3.13060 3.12190 -0.00802 0.01193 -3.14134 -3.12695 0.00297 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000024 0.008171 0.001478 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.834163e-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 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 12 12 13 13 13 14 14 15 15 16 16 17 17 18 10 11 8 11 12 8 9 23 10 11 13 7 8 10 9 19 20 21 22 14 15 24 25 26 16 27 17 28 18 29 18 30 31 1.2709 1.2623 1.3911 1.4433 1.4515 1.3812 1.4921 1.0185 1.4674 1.3991 1.4795 1.5191 1.3887 1.4282 1.5717 1.1031 1.1059 1.1078 1.1036 1.416 1.4138 1.1001 1.1027 1.1028 1.4129 1.0951 1.4113 1.0931 1.4138 1.0953 1.4149 1.0951 1.0953 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 8 8 11 8 8 9 10 10 11 7 7 8 6 6 6 9 9 19 3 3 4 4 4 4 7 7 21 1 1 5 2 2 3 3 3 14 5 5 5 24 24 25 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 12 12 9 23 23 11 13 13 8 10 10 9 19 20 19 20 20 4 6 6 7 21 22 21 22 22 5 6 6 3 5 5 14 15 15 24 25 26 25 26 26 16 27 27 17 28 28 18 29 29 18 30 30 17 31 31 119.4895 121.3031 119.2037 109.7949 123.8117 123.7364 126.357 117.7785 115.8642 109.2614 129.0028 121.7173 103.0291 112.4881 111.2682 111.7394 111.3443 107.0536 124.5493 123.2689 112.1815 104.0959 110.0818 110.5258 111.2909 112.4094 108.4018 119.9077 126.9133 113.1759 120.9215 123.124 115.954 119.3063 120.1644 120.5292 106.79 110.2562 110.3392 110.5888 110.5779 108.2979 119.6071 119.8237 120.5541 119.4478 119.691 120.8489 120.1732 119.6053 120.2126 120.4371 119.5161 120.0466 119.7937 120.103 120.1 -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 = 0.0001|-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 = -0.0001|-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|-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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 11 11 12 12 8 8 12 12 8 8 11 11 9 9 23 23 8 8 8 23 23 23 11 11 13 13 10 10 13 13 10 10 10 11 11 11 8 8 8 10 10 10 7 7 10 10 7 7 8 8 6 6 6 19 19 19 20 20 20 3 3 15 15 3 3 14 14 12 12 27 27 12 12 28 28 14 14 29 29 15 15 30 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 8 8 8 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 6 4 6 2 5 2 5 14 15 14 15 3 6 3 6 7 21 22 7 21 22 1 6 1 6 2 3 2 3 24 25 26 24 25 26 9 19 20 9 19 20 3 4 3 4 1 5 1 5 4 21 22 4 21 22 4 21 22 16 27 16 27 17 28 17 28 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 -178.2788 1.4915 2.4272 -177.8025 178.4415 -1.8151 -2.2496 177.4938 57.2657 -122.8232 -122.0302 57.8808 172.5459 -7.2467 10.4724 -169.3202 12.1864 -107.1812 133.098 174.2762 54.9086 -64.8122 -179.469 1.1348 0.3388 -179.0574 -179.7583 0.5046 0.4307 -179.3064 -0.3845 -120.5754 119.8401 179.4434 59.2526 -60.332 8.6164 129.0975 -110.7876 -172.9508 -52.4697 67.6451 178.8841 -1.3202 0.3158 -179.8885 0.8577 -179.7969 179.1184 -1.5362 -12.1344 106.4081 -131.7772 -133.1272 -14.5847 107.23 107.2169 -134.2406 -12.4259 -178.8527 2.5545 1.2365 -177.3562 179.4892 -1.7754 -0.6009 178.1345 -0.9157 -179.8315 177.6666 -1.2492 -0.3579 179.4819 -179.0783 0.7615 -0.0306 -179.3686 178.8786 -0.4595 0.6733 -179.9886 -179.1656 -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|-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 0 0 0 0 0 230.1579999999999 AuxInfo=1/0/N:13,18,16,17,14,15,7,9,12,6,8,10,11,4,5,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:31O1O1NNNC3CC3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s3s4s6;s4s7;s1s5s6;s2s3s5;s3;s5;s12;s12;s14;s15;s16s17;s7;s7;s9;s9;s4;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.610592 0.000000 4.131942 2.311067 0.000000 4.722320 4.800165 2.496400 0.000000 2.293351 2.317629 2.438720 4.171262 0.000000 2.396986 4.057725 2.435635 2.327548 2.406252 0.000000 3.109398 5.541082 3.704588 2.447855 3.854757 1.502655 0.000000 3.632087 3.560931 1.400310 1.412761 2.766905 1.382722 2.364799 0.000000 4.544787 5.907271 3.710470 1.508581 4.741604 2.404276 1.557070 2.351144 0.000000 1.212289 3.673733 2.924516 3.690501 1.464831 1.430480 2.615423 2.482029 3.804759 0.000000 3.611530 1.213582 1.460221 3.800169 1.407396 2.845183 4.332537 2.464569 4.779745 2.560231 0.000000 5.585057 2.777717 1.455190 2.976217 3.772047 3.769151 4.843917 2.492671 4.440370 4.378106 2.516261 0.000000 2.743517 2.753312 3.784653 5.659772 1.489518 3.784077 5.137012 4.255802 6.171568 2.536992 2.451356 4.965717 0.000000 6.371171 3.912540 2.471813 3.040018 4.762432 4.379523 5.205158 3.062614 4.521012 5.182413 3.622748 1.404121 5.989579 0.000000 6.411552 2.879725 2.465037 4.115062 4.421505 4.798530 5.918525 3.610073 5.532649 5.241668 3.073630 1.403612 5.398706 2.446520 0.000000 7.748096 4.847721 3.744341 4.195751 6.044134 5.743103 6.502181 4.395611 5.654137 6.552079 4.801526 2.412099 7.191798 1.396536 2.807388 0.000000 7.781313 4.065426 3.740285 5.025439 5.781023 6.067218 7.083397 4.791359 6.487584 6.598991 4.404626 2.412035 6.710556 2.807255 1.397015 2.423890 0.000000 8.368122 4.914275 4.239204 5.058707 6.475189 6.464954 7.334748 5.109448 6.539298 7.161445 5.120539 2.784094 7.506231 2.426229 2.426362 1.399077 1.398726 0.000000 3.184334 6.073747 4.389101 3.250576 4.269031 2.167720 1.104714 3.130701 2.223573 2.959033 4.886005 5.563176 5.423192 6.075976 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13241 0.85927 0.96855 0.83434 1.07580 1.29588 1.05063 0.20619 0.43165 0.37544 1.13242 0.85925 0.96924 0.83812 1.21847 1.13981 1.06362 0.33650 0.27523 0.38250 1.15915 0.83103 0.81431 0.77051 0.96060 0.95696 1.17704 0.11559 0.08706 0.44497 1.15926 0.83101 0.82998 0.75850 0.98106 0.91958 1.17231 0.16852 0.12515 0.44201 1.15928 0.83095 0.82655 0.73047 0.94700 0.96900 1.14537 0.06108 0.13473 0.44140 1.17413 0.81405 0.73523 0.40681 0.87741 0.89616 0.90250 -0.08430 -0.02176 0.26662 1.17423 0.81421 0.72415 0.64628 0.89735 0.84501 0.94393 0.11929 0.08422 0.24969 1.17440 0.81395 0.77184 0.26762 0.92941 0.81344 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0.51801 0.24645 0.51758 0.24637 0.51831 0.24533 -3.4397 4.2682 1.3437 5.6440 -110.4328 -96.6489 -100.8989 -0.8450 -0.6953 -1.0102 -7.7726 6.0113 1.7613 -0.8450 -0.6953 -1.0102 -145.7335 26.9313 -4.0574 30.9956 9.7547 4.0064 -2.5986 -0.7141 8.8810 16.7682 -4004.3918 -1752.1063 -279.4689 70.0428 2.5810 -7.3798 -9.6321 -0.4412 -29.5682 -882.0167 -683.6071 -320.4373 -55.4324 -8.4534 12.6351 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 0 0 0 0 0 230.1579999999999 AuxInfo=1/0/N:13,18,16,17,14,15,7,9,12,6,8,10,11,4,5,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:31O1O1NNNC3CC3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s3s4s6;s4s7;s1s5s6;s2s3s5;s3;s5;s12;s12;s14;s15;s16s17;s7;s7;s9;s9;s4;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.713485 0.000000 4.171567 2.355668 0.000000 4.714310 4.803587 2.453963 0.000000 2.372410 2.341214 2.410054 4.117143 0.000000 2.415618 4.127325 2.445972 2.298754 2.417177 0.000000 3.151894 5.621067 3.712451 2.416417 3.894957 1.519109 0.000000 3.655651 3.601504 1.391065 1.381182 2.741117 1.388656 2.372304 0.000000 4.584019 5.945681 3.692071 1.492116 4.744873 2.419625 1.571729 2.351580 0.000000 1.270896 3.710501 2.903064 3.646916 1.467444 1.428193 2.660509 2.460371 3.825640 0.000000 3.681554 1.262330 1.443334 3.748605 1.399129 2.865097 4.362051 2.448465 4.769355 2.558363 0.000000 5.622302 2.806655 1.451543 2.930754 3.743258 3.770259 4.829445 2.477950 4.393707 4.353885 2.496922 0.000000 2.798324 2.748046 3.751479 5.596426 1.479458 3.777165 5.166725 4.220398 6.165124 2.523057 2.439744 4.936106 0.000000 6.411141 3.895190 2.474725 3.107566 4.729936 4.406014 5.213537 3.093895 4.563926 5.169155 3.588633 1.416023 5.948295 0.000000 6.472527 2.983098 2.483557 4.002639 4.431192 4.796224 5.890985 3.578154 5.410702 5.235540 3.107845 1.413768 5.418789 2.457179 0.000000 7.807570 4.855794 3.768132 4.249432 6.036540 5.778244 6.508348 4.430568 5.674481 6.556672 4.796373 2.445091 7.179572 1.412941 2.832391 0.000000 7.855382 4.153679 3.770759 4.942497 5.801399 6.079633 7.062576 4.780064 6.377053 6.606455 4.443406 2.439778 6.742540 2.826977 1.411338 2.447145 0.000000 8.444569 4.964988 4.274650 5.046362 6.490216 6.496052 7.331009 5.128024 6.491931 7.176041 5.145029 2.823194 7.525559 2.450142 2.452958 1.413775 1.414889 0.000000 3.161851 6.215593 4.467689 3.265656 4.329630 2.192344 1.103085 3.193472 2.229673 2.992871 4.968524 5.632020 5.455909 6.160106 6.549065 7.433854 7.760713 8.151323 0.000000 3.322948 6.156661 4.340061 3.082612 4.347526 2.179352 1.105929 3.065327 2.226822 3.061249 4.912001 5.444882 5.517659 5.631313 6.634861 6.937198 7.772004 7.906111 1.776347 0.000000 5.099159 6.458361 4.253121 2.142128 5.307779 3.079732 2.227542 3.007803 1.107784 4.403196 5.319575 4.868118 6.694931 5.175401 5.662689 6.169155 6.587724 6.811228 2.396809 3.042651 0.000000 5.329112 6.756215 4.468201 2.144552 5.598237 3.270352 2.238474 3.178054 1.103599 4.648631 5.600509 5.020475 7.011160 4.892713 6.125684 5.903919 6.960633 6.865488 2.911179 2.405248 1.793595 0.000000 5.665305 5.062003 2.759039 1.018513 4.807607 3.258866 3.401028 2.123829 2.225270 4.541665 4.179866 2.705624 6.273616 2.682098 3.631061 3.577753 4.336925 4.315635 4.186599 4.046601 2.594459 2.648993 0.000000 2.233101 3.822032 4.492874 5.995546 2.083133 3.906878 5.103005 4.670536 6.314502 2.493247 3.338089 5.796041 1.100147 6.758636 6.366640 8.053914 7.723531 8.479739 5.239394 5.349949 6.829847 7.132809 6.785142 0.000000 3.558779 2.721179 4.077391 6.077419 2.129410 4.416560 5.822063 4.712812 6.766734 3.255768 2.726215 5.100461 1.102701 5.963186 5.621272 7.133525 6.843015 7.521076 6.248283 6.043251 7.408105 7.521693 6.701115 1.810936 0.000000 3.554918 2.731475 4.090892 6.069484 2.130527 4.405938 5.811262 4.711067 6.701760 3.252152 2.735299 5.135373 1.102801 6.304148 5.330172 7.435415 6.626517 7.577548 6.003809 6.309705 7.094481 7.632536 6.654687 1.810899 1.787653 0.000000 6.107236 4.294952 2.690206 2.890839 4.704342 4.113078 4.773502 2.958218 4.198687 4.936356 3.790264 2.178749 5.958442 1.095146 3.445783 2.183797 3.921597 3.445339 5.808811 4.997611 4.989636 4.354974 2.673967 6.655068 5.929116 6.491869 0.000000 6.219271 2.720101 2.702116 4.419843 4.159970 4.818696 6.000368 3.797385 5.697362 5.056787 2.947979 2.173618 4.990553 3.443519 1.093122 3.925327 2.183799 3.447756 6.510472 6.830790 5.840524 6.547476 4.202820 5.935547 5.312159 4.707453 4.341783 0.000000 8.519414 5.787114 4.646106 4.814067 6.868846 6.457149 7.045215 5.154637 6.138102 7.299010 5.693706 3.436484 8.020997 2.173779 3.927668 1.095338 3.441777 2.181062 8.023409 7.349354 6.689385 6.178630 4.122541 8.859052 7.907787 8.360366 2.510883 5.020520 0.000000 8.599680 4.720845 4.651695 5.873098 6.501868 6.932915 7.937968 5.683492 7.260654 7.380697 5.162787 3.430914 7.319783 3.922042 2.171201 3.440312 1.095128 2.180111 8.556314 8.709159 7.363604 7.894484 5.259439 8.323446 7.441772 7.052422 5.016504 2.511473 4.348438 0.000000 9.539674 5.952673 5.369949 6.026801 7.570530 7.573392 8.358029 6.198142 7.437928 8.271171 6.213350 3.918489 8.569028 3.442564 3.444229 2.179855 2.180826 1.095299 9.177588 8.920114 7.714667 7.743726 5.226903 9.541824 8.525895 8.586906 4.351394 4.352989 2.514326 2.512530 0.000000 0.7021875 0.3279788 0.2381673 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= 203 203 203 203 203 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8244 LenP2D= 27373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 8.41D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 203 203 203 203 203 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -816.455981065802 -815.995349206204 0.460631859598 -816.601741737498 -0.606392531294 -816.849845904640 -0.248104167142 -816.853425696798 -0.003579792158 -816.859365412874 -0.005939716076 -816.859722085035 -0.000356672162 -816.859788420827 -0.000066335791 -816.859814444732 -0.000026023905 -816.859815262261 -0.000000817529 -816.859950078707 -0.000134816446 -816.859950098829 -0.000000020122 -816.859950368429 -0.000000269601 -816.859950502167 -0.000000133738 -816.859950528497 -0.000000026329 -816.859950531115 -0.000000002618 -816.859950531161 -0.000000000045 -816.859950531211 -0.000000000050 -816.859950531193 0.000000000018 -816.859950531 19 8.134813863314e+02 -4.498312563957e+03 1.571129427620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.35327995e+00 1.67923613e+00 5.28664046e-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 27 28 29 30 31 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.081726174 -0.001931222 -0.001972117 -0.035534562 -0.057909625 -0.005235057 0.007879872 0.009425869 -0.002962773 0.013891984 -0.013304870 0.006652507 -0.008839497 -0.005403001 -0.000437903 0.000452939 0.003184071 0.000383120 0.007441674 0.003555469 -0.001648547 -0.005563347 -0.002245590 -0.002159157 -0.004207341 0.008760415 -0.008683525 -0.074242266 -0.002476858 0.001703769 0.030879908 0.052204999 0.006745954 0.016931379 -0.003249786 0.002387661 0.003311896 0.000366744 0.002053156 0.006128619 0.003195151 -0.004920888 0.003979229 -0.005023659 0.004777207 -0.005956697 0.007171834 -0.006300822 -0.005391048 -0.006498497 0.006931642 -0.011239687 0.001419527 -0.000446662 0.000724057 0.000824171 -0.000042098 -0.000010481 0.000959586 0.000920966 -0.002236085 -0.001333482 0.000382881 0.001617424 -0.000840090 0.004199549 -0.008216217 0.000265289 0.000046672 -0.005495906 0.004992784 -0.000659140 -0.001388481 -0.000183963 -0.000580178 -0.002144881 0.001985695 -0.000643736 0.002240535 0.000561424 -0.000460530 0.001070846 0.000738611 0.000506287 -0.001563947 0.002225497 -0.002503533 -0.001904141 -0.001803518 0.002098559 -0.004341950 0.000367028 -0.000133262 0.081726174 0.015586867 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -816.873233975265 -816.873259735988 -0.000025760723 -816.873259561815 0.000000174173 -816.873259769232 -0.000000207418 -816.873259786873 -0.000000017641 -816.873259789122 -0.000000002249 -816.873259789426 -0.000000000304 -816.873259789491 -0.000000000064 -816.873259789505 -0.000000000015 -816.873259790 9 8.129664073073e+02 -4.488828913649e+03 1.566632124903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.740706 -18.723486 -14.073534 -14.044749 -14.041736 -10.037059 -10.003590 -9.995368 -9.970320 -9.955858 -9.929236 -9.927326 -9.925681 -9.925228 -9.924723 -9.916305 -9.912600 -9.904336 -0.980018 -0.932231 -0.922301 -0.870029 -0.847723 -0.792541 -0.734992 -0.704157 -0.696754 -0.680020 -0.649548 -0.602487 -0.581529 -0.579230 -0.563617 -0.555642 -0.533337 -0.503181 -0.461238 -0.451047 -0.450398 -0.431986 -0.423116 -0.415508 -0.412948 -0.400023 -0.394298 -0.373922 -0.364010 -0.361666 -0.354896 -0.351363 -0.342227 -0.339109 -0.336895 -0.329279 -0.325657 -0.323052 -0.315141 -0.259947 -0.248003 -0.230397 -0.227100 -0.218345 -0.197245 -0.176212 -0.065604 -0.056725 -0.040361 -0.023547 0.046069 0.063578 0.066352 0.075153 0.078337 0.092928 0.096124 0.104392 0.111733 0.117405 0.124560 0.130541 0.134909 0.137388 0.141119 0.152131 0.162587 0.177940 0.187351 0.189271 0.190378 0.196774 0.205890 0.211010 0.217080 0.229529 0.238661 0.239434 0.247590 0.252156 0.258988 0.265585 0.272122 0.273843 0.285250 0.290485 0.305874 0.310481 0.317191 0.329086 0.330257 0.333350 0.340121 0.344113 0.347882 0.353607 0.368906 0.372507 0.379362 0.384888 0.388513 0.396563 0.406027 0.413200 0.423053 0.426500 0.435610 0.445462 0.457719 0.463067 0.474350 0.484795 0.504080 0.514170 0.519877 0.523842 0.543279 0.553002 0.573749 0.587063 0.608351 0.612624 0.629758 0.635883 0.664551 0.668815 0.680848 0.695706 0.712456 0.741547 0.772518 0.792448 0.817177 0.827972 0.838292 0.841491 0.870283 0.887651 0.901569 0.904191 0.916960 0.931568 0.942130 0.953290 0.964602 0.968945 0.996322 1.017230 1.029766 1.045705 1.061588 1.083481 1.089794 1.101163 1.120180 1.153174 1.161812 1.169990 1.206677 1.218297 1.240548 1.285829 1.328924 1.412938 1.440673 1.466326 1.494473 1.521068 1.710461 1.732838 22.274246 22.369367 22.414738 22.514876 22.533557 22.543238 22.570185 22.596464 22.614188 22.638541 22.653562 22.750287 22.753554 31.492120 31.498761 31.539115 41.563393 41.583168 29.117224 29.117670 22.044340 22.045401 22.045976 15.958725 15.954641 15.956627 15.956446 15.959519 15.954404 15.955888 15.954468 15.955957 15.956025 15.957512 15.957079 15.951958 2.202685 2.507397 2.042123 2.037970 2.163398 1.559306 1.638458 1.625224 1.622225 1.751828 1.587630 1.844899 1.616203 1.503170 1.589224 1.515691 1.507133 1.327113 1.341457 1.472843 1.260814 1.204889 1.548409 1.394747 1.333337 1.550473 1.185289 1.527071 1.982109 1.453993 1.478044 1.163589 1.162537 1.538745 1.546732 1.512598 1.362265 1.721413 1.410027 1.429227 1.234298 2.122292 1.972086 1.978610 2.439880 1.713893 1.563370 1.413227 2.004157 2.184283 1.496546 1.772612 1.837586 1.612925 1.572526 1.388219 1.085881 1.444847 1.748505 1.201554 1.260075 1.622689 1.445877 1.977993 1.492530 1.484631 1.935547 1.695625 1.429396 1.190015 1.538004 1.283454 1.213162 1.257781 1.277753 1.381600 1.394940 1.917334 1.473704 1.507108 1.329419 1.762197 1.352663 1.624869 1.250291 1.483890 1.492516 1.830424 1.714508 1.944403 1.569997 1.675143 1.615773 1.768636 1.976464 2.096764 1.512200 2.380115 2.011336 1.807022 2.259577 1.960291 2.301997 2.264984 2.100840 2.038009 1.850718 1.852626 1.569592 2.227790 1.884052 2.446184 1.845043 2.083510 1.949792 2.131530 3.047090 2.910338 2.387017 2.207510 3.505702 2.017742 2.062753 1.985811 2.308193 2.283183 2.432758 2.573986 2.565071 2.540251 2.462215 2.643133 2.631460 2.663751 2.562544 2.977463 2.830605 2.811520 2.958631 2.925902 3.043725 2.978845 2.911156 3.077971 2.617750 2.929333 2.873824 2.824855 3.041918 2.641609 2.666466 2.642603 2.594240 2.632382 2.857867 2.843574 2.612941 2.692927 2.774547 2.898236 2.782533 3.019389 3.000481 3.032450 3.933275 3.069319 3.570094 4.221632 5.168552 5.198657 57.405700 57.404569 57.399242 57.407190 57.404478 57.405971 57.395618 57.400667 57.392495 57.389769 57.396412 57.388865 57.389216 80.072953 80.073910 80.071249 105.843886 105.843051 8.129664073073D+02 PT2784.900S 2017-11-29T22:45:02.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.230158 -0.215162 -0.317209 -0.387391 -0.245835 0.033130 -0.498361 0.234318 -0.409133 0.142045 0.211907 0.417315 -0.610254 -0.380530 -0.343650 -0.220076 -0.220861 -0.243720 0.242386 0.246833 0.229694 0.238351 0.309164 0.270777 0.242914 0.246182 0.278359 0.271013 0.235539 0.236048 0.236363 0.00000 -10.03706 -10.00359 -9.99537 -9.97032 -9.95586 -9.92924 -9.92733 -9.92568 -9.92523 -9.92472 -9.91630 -9.91260 -9.90434 -0.98002 -0.93223 -0.92230 -0.87003 -0.84772 -0.79254 -0.73499 -0.70416 -0.69675 -0.68002 -0.64955 -0.60249 -0.58153 -0.57923 -0.56362 -0.55564 -0.53334 -0.50318 -0.46124 -0.45105 -0.45040 -0.43199 -0.42312 -0.41551 -0.41295 -0.40002 -0.39430 -0.37392 -0.36401 -0.36167 -0.35490 -0.35136 -0.34223 -0.33911 -0.33689 -0.32928 -0.32566 -0.32305 -0.31514 -0.25995 -0.24800 -0.23040 -0.22710 -0.21834 -0.19725 -0.17621 -0.06560 -0.05672 -0.04036 -0.02355 0.04607 0.06358 0.06635 0.07515 0.07834 0.09293 0.09612 0.10439 0.11173 0.11740 0.12456 0.13054 0.13491 0.13739 0.14112 0.15213 0.16259 0.17794 0.18735 0.18927 0.19038 0.19677 0.20589 0.21101 0.21708 0.22953 0.23866 0.23943 0.24759 0.25216 0.25899 0.26559 0.27212 0.27384 0.28525 0.29048 0.30587 0.31048 0.31719 0.32909 0.33026 0.33335 0.34012 0.34411 0.34788 0.35361 0.36891 0.37251 0.37936 0.38489 0.38851 0.39656 0.40603 0.41320 0.42305 0.42650 0.43561 0.44546 0.45772 0.46307 0.47435 0.48480 0.50408 0.51417 0.51988 0.52384 0.54328 0.55300 0.57375 0.58706 0.60835 0.61262 0.62976 0.63588 0.66455 0.66881 0.68085 0.69571 0.71246 0.74155 0.77252 0.79245 0.81718 0.82797 0.83829 0.84149 0.87028 0.88765 0.90157 0.90419 0.91696 0.93157 0.94213 0.95329 0.96460 0.96894 0.99632 1.01723 1.02977 1.04570 1.06159 1.08348 1.08979 1.10116 1.12018 1.15317 1.16181 1.16999 1.20668 1.21830 1.24055 1.28583 1.32892 1.41294 1.44067 1.46633 1.49447 1.52107 1.71046 1.73284 22.27425 22.36937 22.41474 22.51488 22.53356 22.54324 22.57019 22.59646 22.61419 22.63854 22.65356 22.75029 22.75355 31.49212 31.49876 31.53912 41.56339 41.58317 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13251 0.85919 0.97160 0.86093 1.02650 1.29477 1.05603 0.22740 0.45098 0.39687 1.13251 0.85918 0.97258 0.86071 1.21136 1.10719 1.06413 0.35776 0.28687 0.39783 1.15911 0.83105 0.81346 0.76071 0.96412 0.96283 1.18253 0.11009 0.07967 0.44100 1.15910 0.83121 0.81750 0.72783 0.97795 0.94091 1.19907 0.17512 0.13420 0.45950 1.15926 0.83097 0.82604 0.72301 0.94957 0.97444 1.14284 0.05555 0.12976 0.43611 1.17414 0.81408 0.73394 0.41573 0.86834 0.89369 0.90736 -0.08241 -0.04415 0.26709 1.17426 0.81422 0.72448 0.65348 0.89224 0.83955 0.94187 0.12392 0.09679 0.23494 1.17437 0.81397 0.77409 0.22308 0.93710 0.81902 0.80970 0.01040 -0.02182 0.17977 1.17437 0.81424 0.73432 0.63928 0.77917 0.88504 0.94981 0.07178 0.12288 0.21531 1.17451 0.81391 0.78469 0.25306 0.85319 0.87217 0.77110 0.07740 0.10375 0.17671 1.17444 0.81436 0.78847 0.15541 0.86092 0.84259 0.80042 0.10751 0.08635 0.16405 1.17437 0.81407 0.75969 0.34875 0.79071 0.88458 0.89825 -0.13455 0.08938 -0.04007 1.17423 0.81435 0.73498 0.70148 0.95388 0.78111 0.95767 0.18472 0.08713 0.21655 1.17437 0.81405 0.75222 0.54243 0.92790 0.83384 0.85786 0.07249 0.23023 0.18933 1.17440 0.81402 0.75759 0.53784 0.92316 0.82981 0.85587 0.04199 0.19232 0.20103 1.17441 0.81414 0.75521 0.52975 0.91155 0.82705 0.86594 -0.00180 0.19210 0.14753 1.17442 0.81414 0.75645 0.53129 0.91830 0.82312 0.86283 0.02518 0.17232 0.13689 1.17443 0.81416 0.75633 0.53985 0.94157 0.81234 0.84676 0.14108 0.13597 0.07506 0.51140 0.24068 0.51233 0.24225 0.51508 0.25200 0.51594 0.25095 0.48945 0.18126 0.50283 0.22433 0.50912 0.24624 0.50933 0.24895 0.51336 0.21457 0.51183 0.22307 0.51510 0.25094 0.51485 0.25094 0.51505 0.24993 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 27 28 29 30 31 O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.276775 -0.250113 -0.304550 -0.422376 -0.227560 0.052202 -0.495740 0.280328 -0.386208 0.119497 0.205491 0.414825 -0.606116 -0.394729 -0.328025 -0.215886 -0.214931 -0.237540 0.247911 0.245425 0.232915 0.233106 0.329285 0.272844 0.244640 0.241726 0.272078 0.265100 0.233955 0.234208 0.235011 0.00000 -1.77603350e+00 1.99075482e+00 4.60792692e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5142 5.0600 1.1712 6.8814 -112.1132 -97.4367 -100.8682 -0.9768 -0.3584 -2.5292 -8.6405 6.0360 2.6045 -0.9768 -0.3584 -2.5292 -169.6966 37.9798 -2.6620 30.2605 15.1635 6.1572 -6.7028 -0.8345 7.4013 18.1525 -4047.7785 -1733.5296 -303.8043 87.8164 -1.6406 5.2278 -32.8069 -4.0916 -50.4763 -890.0378 -684.3674 -326.4141 -59.5790 -5.8542 16.9361 0 -816.8732598 5.106E-9 5.125E-5 -6.4240002,4.4875986,1.9364016,-0.7262579,-0.2664267,-1.8804083 C01 [X(C13H13N3O2)] -1.7760335 1.9907548 0.4607927 @ -0.000070791 0.000023933 0.000031257 0.000035875 0.000119257 0.000036460 0.000075767 -0.000171517 -0.000022896 -0.000010256 0.000019951 -0.000062202 0.000208002 0.000120993 0.000020542 0.000004806 0.000039486 0.000034797 -0.000022755 -0.000065309 0.000004429 -0.000010104 0.000113385 0.000055610 -0.000016332 -0.000031769 0.000014192 -0.000015768 -0.000159263 -0.000083701 -0.000148212 -0.000067019 -0.000061265 -0.000129026 0.000046170 0.000004310 -0.000029908 -0.000024359 -0.000047132 0.000050811 -0.000009873 -0.000005951 0.000056193 0.000009265 0.000010848 -0.000012937 -0.000000985 0.000007177 -0.000024719 -0.000004979 -0.000001356 0.000019437 0.000005911 0.000006667 0.000017414 0.000007191 -0.000012015 0.000010991 0.000000298 -0.000007327 0.000000498 0.000001284 -0.000003973 -0.000005566 0.000013806 -0.000005595 0.000013392 0.000019060 0.000021178 0.000008381 -0.000006826 0.000016078 -0.000018890 0.000014612 0.000013784 0.000025880 -0.000001725 0.000013532 -0.000009265 -0.000006367 0.000009219 0.000003070 -0.000011116 -0.000007203 -0.000007708 -0.000005063 0.000010551 -0.000001232 0.000008708 0.000002609 0.000002951 0.000002860 0.000007376 230.1579999999999 AuxInfo=1/0/N:13,18,16,17,14,15,7,9,12,6,8,10,11,4,5,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:31O1O1NNNC3CC3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s3s4s6;s4s7;s1s5s6;s2s3s5;s3;s5;s12;s12;s14;s15;s16s17;s7;s7;s9;s9;s4;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000217948 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H13N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.1579999999999 0 1 AuxInfo=1/0/N:13,18,16,17,14,15,7,9,12,6,8,10,11,4,5,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:31O1O1NNNC3CC3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s3s4s6;s4s7;s1s5s6;s2s3s5;s3;s5;s12;s12;s14;s15;s16s17;s7;s7;s9;s9;s4;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4318.inp" -scrdir="/scratch/" chk=000217948-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 000217948 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000197 0.000054 0.020510 0.004839 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.353763e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1292.3571414905 206 484 206 64 64 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 31 31 31 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 0 0 0 0 0 230.1579999999999 AuxInfo=1/0/N:13,18,16,17,14,15,7,9,12,6,8,10,11,4,5,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:31O1O1NNNC3CC3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s3s4s6;s4s7;s1s5s6;s2s3s5;s3;s5;s12;s12;s14;s15;s16s17;s7;s7;s9;s9;s4;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.713486 0.000000 4.171567 2.355667 0.000000 4.714309 4.803586 2.453962 0.000000 2.372410 2.341214 2.410054 4.117143 0.000000 2.415617 4.127325 2.445972 2.298754 2.417176 0.000000 3.151894 5.621067 3.712451 2.416416 3.894958 1.519109 0.000000 3.655651 3.601504 1.391065 1.381181 2.741117 1.388656 2.372305 0.000000 4.584019 5.945680 3.692071 1.492116 4.744873 2.419626 1.571729 2.351580 0.000000 1.270896 3.710501 2.903064 3.646915 1.467444 1.428192 2.660510 2.460371 3.825640 0.000000 3.681554 1.262330 1.443334 3.748605 1.399128 2.865096 4.362051 2.448465 4.769355 2.558363 0.000000 5.622302 2.806654 1.451543 2.930754 3.743258 3.770259 4.829445 2.477950 4.393706 4.353886 2.496922 0.000000 2.798325 2.748047 3.751479 5.596426 1.479458 3.777165 5.166725 4.220398 6.165123 2.523057 2.439744 4.936106 0.000000 6.411141 3.895189 2.474725 3.107566 4.729936 4.406015 5.213538 3.093895 4.563926 5.169155 3.588634 1.416023 5.948295 0.000000 6.472527 2.983098 2.483557 4.002639 4.431192 4.796224 5.890986 3.578154 5.410702 5.235541 3.107846 1.413767 5.418790 2.457178 0.000000 7.807570 4.855794 3.768132 4.249432 6.036539 5.778244 6.508348 4.430568 5.674481 6.556672 4.796373 2.445091 7.179572 1.412940 2.832391 0.000000 7.855382 4.153678 3.770759 4.942497 5.801398 6.079632 7.062576 4.780064 6.377052 6.606454 4.443406 2.439778 6.742540 2.826976 1.411337 2.447146 0.000000 8.444569 4.964988 4.274651 5.046362 6.490216 6.496052 7.331009 5.128024 6.491931 7.176041 5.145029 2.823194 7.525559 2.450141 2.452958 1.413776 1.414890 0.000000 3.161851 6.215593 4.467689 3.265656 4.329631 2.192344 1.103085 3.193472 2.229673 2.992871 4.968524 5.632020 5.455909 6.160106 6.549065 7.433854 7.760713 8.151323 0.000000 3.322947 6.156660 4.340061 3.082612 4.347526 2.179352 1.105928 3.065327 2.226822 3.061249 4.912001 5.444882 5.517659 5.631314 6.634861 6.937197 7.772004 7.906111 1.776347 0.000000 5.099158 6.458360 4.253121 2.142128 5.307779 3.079732 2.227542 3.007803 1.107784 4.403196 5.319574 4.868118 6.694931 5.175401 5.662689 6.169155 6.587724 6.811228 2.396808 3.042652 0.000000 5.329112 6.756214 4.468201 2.144552 5.598237 3.270353 2.238474 3.178054 1.103600 4.648631 5.600509 5.020475 7.011160 4.892714 6.125684 5.903918 6.960633 6.865489 2.911179 2.405248 1.793595 0.000000 5.665305 5.062002 2.759039 1.018514 4.807607 3.258867 3.401028 2.123829 2.225270 4.541665 4.179866 2.705623 6.273616 2.682099 3.631061 3.577753 4.336925 4.315635 4.186600 4.046602 2.594459 2.648993 0.000000 2.233102 3.822031 4.492874 5.995545 2.083133 3.906877 5.103005 4.670536 6.314502 2.493247 3.338088 5.796040 1.100146 6.758636 6.366640 8.053913 7.723530 8.479739 5.239394 5.349948 6.829846 7.132809 6.785142 0.000000 3.558780 2.721179 4.077391 6.077419 2.129411 4.416560 5.822064 4.712813 6.766735 3.255769 2.726215 5.100461 1.102702 5.963186 5.621272 7.133525 6.843015 7.521076 6.248284 6.043252 7.408105 7.521694 6.701116 1.810936 0.000000 3.554918 2.731476 4.090892 6.069484 2.130528 4.405938 5.811263 4.711068 6.701760 3.252153 2.735299 5.135373 1.102802 6.304148 5.330173 7.435416 6.626517 7.577549 6.003809 6.309705 7.094481 7.632537 6.654688 1.810899 1.787653 0.000000 6.107236 4.294952 2.690205 2.890838 4.704341 4.113077 4.773501 2.958217 4.198686 4.936355 3.790264 2.178750 5.958441 1.095147 3.445783 2.183797 3.921597 3.445339 5.808810 4.997610 4.989635 4.354973 2.673967 6.655068 5.929116 6.491870 0.000000 6.219272 2.720100 2.702116 4.419844 4.159970 4.818696 6.000369 3.797385 5.697362 5.056788 2.947980 2.173618 4.990554 3.443518 1.093123 3.925327 2.183798 3.447756 6.510472 6.830791 5.840524 6.547477 4.202820 5.935547 5.312160 4.707453 4.341783 0.000000 8.519414 5.787114 4.646106 4.814067 6.868846 6.457150 7.045215 5.154637 6.138102 7.299010 5.693706 3.436484 8.020997 2.173779 3.927668 1.095338 3.441777 2.181061 8.023410 7.349355 6.689386 6.178630 4.122541 8.859052 7.907788 8.360367 2.510884 5.020520 0.000000 8.599680 4.720845 4.651695 5.873099 6.501868 6.932915 7.937969 5.683492 7.260654 7.380697 5.162788 3.430914 7.319783 3.922042 2.171200 3.440313 1.095129 2.180112 8.556314 8.709159 7.363604 7.894484 5.259439 8.323445 7.441772 7.052423 5.016504 2.511473 4.348439 0.000000 9.539674 5.952673 5.369949 6.026801 7.570529 7.573392 8.358029 6.198142 7.437927 8.271171 6.213351 3.918489 8.569028 3.442563 3.444228 2.179856 2.180826 1.095299 9.177588 8.920114 7.714667 7.743726 5.226903 9.541823 8.525895 8.586906 4.351394 4.352988 2.514326 2.512530 0.000000 C13H13N3O2 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 0 0 0 0 0 230.1579999999999 AuxInfo=1/0/N:13,18,16,17,14,15,7,9,12,6,8,10,11,4,5,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:31O1O1NNNC3CC3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s3s4s6;s4s7;s1s5s6;s2s3s5;s3;s5;s12;s12;s14;s15;s16s17;s7;s7;s9;s9;s4;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7021875 0.3279788 0.2381673 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= 9045 NPrTT= 46777 LenC2= 8244 LenP2D= 27373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 8.41D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 203 203 203 203 203 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -816.465625128830 -815.694776118400 0.770849010430 -816.447424460751 -0.752648342351 -816.835005062813 -0.387580602062 -816.829713853062 0.005291209752 -816.860403209813 -0.030689356751 -816.872793630541 -0.012390420728 -816.873098079180 -0.000304448639 -816.873145237418 -0.000047158238 -816.873155524840 -0.000010287421 -816.873156931576 -0.000001406736 -816.873246749416 -0.000089817840 -816.873247104981 -0.000000355565 -816.873246943828 0.000000161152 -816.873247156044 -0.000000212216 -816.873247163501 -0.000000007457 -816.873247164293 -0.000000000792 -816.873247164401 -0.000000000108 -816.873247164426 -0.000000000025 -816.873247164 19 8.129665239872e+02 -4.488829241100e+03 1.566632328458e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747188. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.47D-15 1.04D-09 XBig12= 5.73D+02 1.13D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.47D-15 1.04D-09 XBig12= 2.82D+02 4.19D+00. 93 vectors produced by pass 2 Test12= 9.47D-15 1.04D-09 XBig12= 7.27D-01 7.08D-02. 93 vectors produced by pass 3 Test12= 9.47D-15 1.04D-09 XBig12= 4.76D-04 2.09D-03. 75 vectors produced by pass 4 Test12= 9.47D-15 1.04D-09 XBig12= 6.01D-08 1.87D-05. 9 vectors produced by pass 5 Test12= 9.47D-15 1.04D-09 XBig12= 5.63D-12 2.48D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.04D-09 XBig12= 1.14D-15 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 458 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.275 3.639 165.803 -2.500 12.332 104.645 466.688 16.464 301.104 -7.863 41.897 194.134 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2185.700S 2017-11-29T22:54:24.000+01:00 -18.74070 -18.72349 -14.07353 -14.04474 -14.04173 -10.03706 -10.00359 -9.99537 -9.97032 -9.95586 -9.92923 -9.92732 -9.92568 -9.92522 -9.92472 -9.91631 -9.91260 -9.90434 -0.98002 -0.93223 -0.92230 -0.87003 -0.84772 -0.79254 -0.73499 -0.70416 -0.69675 -0.68002 -0.64955 -0.60249 -0.58153 -0.57923 -0.56362 -0.55564 -0.53334 -0.50318 -0.46124 -0.45105 -0.45040 -0.43198 -0.42312 -0.41551 -0.41295 -0.40002 -0.39430 -0.37392 -0.36401 -0.36167 -0.35490 -0.35136 -0.34222 -0.33911 -0.33689 -0.32928 -0.32565 -0.32305 -0.31514 -0.25995 -0.24800 -0.23040 -0.22710 -0.21834 -0.19724 -0.17621 -0.06560 -0.05672 -0.04036 -0.02354 0.04607 0.06358 0.06636 0.07515 0.07834 0.09293 0.09613 0.10439 0.11173 0.11741 0.12457 0.13054 0.13492 0.13739 0.14112 0.15213 0.16259 0.17795 0.18735 0.18927 0.19039 0.19680 0.20591 0.21102 0.21708 0.22954 0.23867 0.23943 0.24759 0.25216 0.25900 0.26559 0.27215 0.27386 0.28526 0.29050 0.30588 0.31049 0.31719 0.32908 0.33026 0.33334 0.34011 0.34412 0.34789 0.35361 0.36890 0.37252 0.37938 0.38491 0.38851 0.39661 0.40602 0.41321 0.42305 0.42649 0.43561 0.44547 0.45772 0.46308 0.47435 0.48480 0.50408 0.51419 0.51987 0.52385 0.54328 0.55301 0.57376 0.58706 0.60835 0.61262 0.62974 0.63587 0.66455 0.66882 0.68085 0.69573 0.71245 0.74156 0.77251 0.79246 0.81719 0.82798 0.83833 0.84150 0.87029 0.88766 0.90158 0.90420 0.91698 0.93157 0.94214 0.95330 0.96460 0.96895 0.99632 1.01723 1.02976 1.04570 1.06159 1.08350 1.08981 1.10117 1.12019 1.15316 1.16181 1.16998 1.20668 1.21830 1.24055 1.28585 1.32893 1.41293 1.44068 1.46633 1.49449 1.52110 1.71047 1.73284 22.27425 22.36937 22.41474 22.51488 22.53356 22.54324 22.57018 22.59647 22.61419 22.63854 22.65357 22.75029 22.75356 31.49212 31.49877 31.53912 41.56340 41.58317 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 27 28 29 30 31 O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.276772 -0.250125 -0.304520 -0.422395 -0.227437 0.052105 -0.495753 0.280348 -0.386223 0.119519 0.205394 0.414977 -0.606169 -0.394873 -0.327993 -0.215878 -0.214945 -0.237548 0.247912 0.245441 0.232923 0.233120 0.329271 0.272859 0.244650 0.241735 0.272103 0.265090 0.233955 0.234213 0.235016 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N C C C C C C C C C C C C C -0.276772 -0.250125 -0.304520 -0.093124 -0.227437 0.052105 -0.002400 0.280348 0.079819 0.119519 0.205394 0.414977 0.153076 -0.122770 -0.062903 0.018077 0.019268 -0.002531 0.00000 1.86408783e+00 1.93083824e+00 -3.56262821e-01 2.33274971e+02 3.63944358e+00 1.65802943e+02 -2.49972169e+00 1.23319982e+01 1.04645413e+02 -6.3557 -2.5649 -0.0005 -0.0003 0.0002 7.6876 45.2745 51.3618 77.8565 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.2687 51.3582 77.8506 88.3081 113.8141 116.1625 128.6536 169.7557 223.3644 230.8893 263.6007 276.1766 304.2260 346.2127 377.9269 387.4783 408.6583 427.4876 443.7132 474.4975 508.3228 592.6853 612.6189 639.5133 657.3982 692.5409 695.8760 713.5013 730.8694 749.0970 785.2286 840.5119 844.3750 852.3063 903.5430 925.0608 957.9852 973.2284 980.7956 989.9264 996.2818 1024.9324 1029.0430 1054.6218 1078.6392 1097.1352 1128.5355 1129.4553 1170.7839 1174.1862 1185.3314 1207.6851 1226.4887 1248.7966 1274.0322 1288.5446 1301.9062 1316.5290 1349.3457 1374.1187 1382.5638 1422.8771 1439.5054 1475.1463 1476.5070 1477.5349 1482.8631 1491.3175 1539.4047 1580.3567 1596.9087 1609.1620 1638.8960 1654.6320 2981.1698 2998.4466 3005.6585 3050.5410 3068.7199 3096.5057 3131.5669 3133.0489 3143.0229 3154.9419 3167.0392 3181.1714 3593.0560 5.8446 4.1636 4.3702 2.3257 1.8301 3.5112 1.5636 7.5646 4.1712 5.0070 4.5527 4.8930 5.0810 3.8144 1.3656 8.4541 2.8940 3.5517 5.5688 7.5896 3.6418 8.6834 6.4005 6.9556 6.3368 5.6036 2.5906 3.6860 8.0480 2.1497 2.8739 1.8418 1.3539 2.8582 2.9737 1.7719 3.0697 1.3822 2.8357 4.9746 1.3886 2.1879 3.4968 1.6057 1.8335 3.1189 3.5052 1.3588 1.1780 1.0522 1.1148 1.2548 2.4355 1.8942 3.4237 2.1530 1.6607 1.3900 2.5815 2.7826 8.7415 1.3088 2.2259 1.1168 1.0492 1.0916 2.2424 1.1933 3.5511 7.8002 6.6535 6.3650 9.3720 10.5266 1.0643 1.0669 1.0327 1.0969 1.1023 1.1022 1.1020 1.0853 1.0891 1.0942 1.0984 1.0985 1.0794 0.0071 0.0065 0.0156 0.0107 0.0140 0.0279 0.0152 0.1284 0.1226 0.1573 0.1864 0.2199 0.2771 0.2694 0.1149 0.7478 0.2848 0.3824 0.6460 1.0068 0.5544 1.7972 1.4153 1.6760 1.6135 1.5835 0.7391 1.1056 2.5329 0.7107 1.0440 0.7666 0.5687 1.2233 1.4303 0.8934 1.6598 0.7714 1.6072 2.8722 0.8121 1.3542 2.1817 1.0522 1.2569 2.2119 2.6303 1.0213 0.9514 0.8547 0.9229 1.0783 2.1586 1.7405 3.2743 2.1061 1.6584 1.4195 2.7693 3.0957 9.8448 1.5612 2.7176 1.4319 1.3477 1.4041 2.9051 1.5637 4.9581 11.4781 9.9968 9.7107 14.8315 16.9802 5.5732 5.6514 5.4969 6.0140 6.1160 6.2264 6.3672 6.2769 6.3391 6.4168 6.4913 6.5495 8.2105 0.7486 0.7496 1.1095 5.9564 0.2186 4.5930 0.2997 2.8169 7.9713 0.7644 5.4557 0.0866 11.3274 10.3386 91.8804 16.9689 2.4467 15.6143 19.2476 9.9665 23.8221 2.4876 0.6942 4.1366 10.7471 9.4596 21.9190 5.2872 22.1070 43.4921 19.0074 1.0965 0.6416 7.9941 1.1134 1.5605 2.5926 1.5478 86.0626 4.3619 0.0541 6.0155 0.4736 3.0115 9.3770 9.5193 11.6150 0.9393 2.8401 0.0230 0.3794 2.4811 12.2438 42.2011 36.3518 105.0188 96.7881 11.0884 0.2378 54.7184 3.8356 85.0035 17.8292 19.7846 16.1907 26.2818 48.3602 41.2512 364.0743 24.0929 13.7440 65.1671 254.2727 843.4020 69.3060 40.2966 35.9606 25.5357 33.6401 20.7939 0.7196 0.9515 7.5816 22.7879 19.3868 3.0674 61.9769 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.01 0.27 -0.01 0.00 -0.26 0.00 0.01 -0.14 -0.01 0.01 -0.12 0.01 0.01 -0.02 0.00 0.01 0.04 -0.01 0.01 0.09 0.00 0.01 -0.08 -0.04 0.00 -0.05 0.01 0.01 0.12 0.00 0.00 -0.15 0.00 0.01 -0.06 0.01 0.00 -0.02 -0.07 0.10 -0.08 0.08 -0.10 0.07 -0.07 0.08 0.03 0.08 -0.12 0.19 0.01 -0.03 0.17 -0.09 0.01 0.18 0.10 0.01 0.15 -0.13 -0.03 -0.06 0.02 0.02 -0.09 -0.03 0.01 -0.21 0.01 0.01 0.14 0.13 -0.06 -0.10 -0.11 0.06 -0.09 -0.12 0.19 -0.18 0.14 -0.17 0.09 -0.13 0.15 0.02 0.13 -0.21 0.30 0.01 -0.05 0.26 0.01 0.01 0.13 0.01 0.00 -0.05 -0.01 0.00 -0.06 0.01 -0.01 -0.11 0.00 0.00 0.04 0.00 0.00 -0.04 0.01 0.00 -0.07 0.00 0.00 -0.07 0.01 -0.01 -0.09 0.00 0.01 0.05 0.00 0.00 -0.03 -0.01 0.00 -0.03 0.01 0.01 0.12 -0.04 -0.17 0.12 0.02 0.18 -0.13 -0.04 -0.18 0.18 0.02 0.17 -0.08 -0.01 -0.01 0.08 0.00 -0.01 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