Gaussian 09 GINC-KIMIK2073 CBGUSER 000260548 EM64L-G09RevD.01 19-Feb-2018 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 190.13389999999993 0 1 AuxInfo=1/0/N:15,12,13,11,9,8,6,14,7,4,5,10,3,2,1/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,12.3,13.1,14.1/rA:28OO1N1C3CC3C3C3C3C3C3CCC2CHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s4;s7;s1s2s5;s8s9;s7;s1;s3s5;s13;s5;s6;s8;s9;s11;s12;s12;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28718.inp" -scrdir="/scratch/" chk=000260548.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000260548 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 16 16 14 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 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 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 11 12 12 12 13 13 13 15 15 15 10 13 10 14 5 6 8 10 14 16 7 17 9 12 11 18 11 19 20 21 22 23 15 24 25 26 27 28 1.3688 1.4678 1.2035 1.1543 1.5185 1.3988 1.4011 1.5329 1.4586 1.1349 1.4039 1.0932 1.4043 1.4928 1.3979 1.0876 1.3968 1.0884 1.0899 1.0974 1.101 1.1002 1.5124 1.1058 1.1043 1.097 1.1012 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 6 4 4 4 10 10 14 4 4 7 6 6 9 4 4 11 7 7 11 1 1 2 8 8 9 7 7 7 21 21 22 1 1 1 15 15 24 13 13 13 26 26 27 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 13 6 8 8 10 14 16 14 16 16 7 17 17 9 12 12 11 18 18 11 19 19 2 5 5 9 20 20 21 22 23 22 23 23 15 24 25 24 25 25 26 27 28 27 28 28 118.2172 120.0845 119.3485 120.5657 110.2002 110.9778 109.6364 109.8164 107.9526 108.1831 119.9773 119.9129 120.1074 119.4624 119.7018 120.835 119.2957 120.824 119.8802 120.1489 120.033 119.8181 123.8055 106.9704 129.2212 120.5499 119.6626 119.7875 112.9788 110.9431 111.5774 107.0858 107.0381 106.8941 109.8753 100.4649 108.3137 113.4748 112.8982 110.9979 111.4675 111.393 111.7579 107.2745 107.6209 107.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A47 A48 3 3 14 14 5 5 22 22 -1 -2 180.3403 estimate D2E/DX2|estimate D2E/DX2 181.0035 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 13 13 10 10 10 6 6 6 8 8 8 5 5 8 8 5 5 6 6 4 4 14 14 16 16 4 4 17 17 6 6 12 12 6 6 6 9 9 9 4 4 18 18 7 7 19 19 1 1 1 24 24 24 25 25 25 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 13 13 13 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 7 7 7 7 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 2 5 15 24 25 10 14 16 10 14 16 7 17 7 17 11 18 11 18 1 2 1 2 1 2 9 12 9 12 11 19 11 19 21 22 23 21 22 23 9 20 9 20 8 20 8 20 26 27 28 26 27 28 26 27 28 1.1193 -179.4554 75.7795 -164.3849 -47.9634 -54.7244 67.1419 -173.4092 125.6907 -112.4429 7.006 -179.4529 1.1151 0.1268 -179.3052 179.448 -0.4217 -0.1348 179.9955 -116.5325 62.8511 120.9156 -59.7009 3.1777 -177.4387 -0.0135 179.6586 179.4174 -0.9106 -0.0905 179.8689 -179.7588 0.2007 171.3292 -68.4065 50.6693 -9.0034 111.261 -129.6633 0.0298 -179.914 179.9008 -0.043 0.0826 -179.9736 -179.8769 0.0669 171.4619 -68.7525 50.9849 59.8965 179.6821 -60.5805 -67.5141 52.2716 172.009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 168 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 6216 LenP2D= 20831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 8.09D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00160 0.00476 0.00697 0.00834 0.01522 0.01587 0.02007 0.02039 0.02070 0.02085 0.02095 0.02113 0.02127 0.02131 0.04225 0.04987 0.05325 0.05552 0.05822 0.06005 0.06457 0.07177 0.07278 0.07464 0.08207 0.10123 0.11751 0.13731 0.14500 0.15810 0.15971 0.15982 0.15999 0.16001 0.16003 0.16025 0.16041 0.16091 0.16810 0.19475 0.21617 0.21995 0.23021 0.23623 0.23841 0.23927 0.24982 0.25040 0.27752 0.28920 0.30407 0.30954 0.31677 0.32994 0.33192 0.33474 0.33570 0.33627 0.33693 0.33936 0.34031 0.34052 0.34415 0.34847 0.34970 0.35052 0.35768 0.37017 0.41483 0.41727 0.44634 0.45264 0.45838 0.47270 0.50066 0.90867 1.30207 RFO step: Lambda=-2.16667899D-07. 1 2 3 0.00177192 0.00000102 0.00000000 0.00000309 0.00000304 0.00000304 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 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 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 2.62549 2.83985 2.35554 2.25243 2.91472 2.66947 2.67485 2.92874 2.78573 2.08705 2.67982 2.07300 2.67980 2.86958 2.66642 2.07127 2.67155 2.07219 2.07025 2.08497 2.09106 2.08872 2.89113 2.08103 2.08632 2.08949 2.08371 2.08526 2.03136 2.10981 2.07719 2.09543 1.90247 1.96985 1.90329 1.92424 1.86936 1.89184 2.11104 2.08603 2.08610 2.06695 2.10140 2.11481 2.08549 2.09748 2.10020 2.10869 2.08410 2.09039 2.18325 1.90077 2.19828 2.09874 2.09143 2.09301 1.94631 1.93854 1.94339 1.87961 1.88502 1.86764 1.93012 1.80258 1.88895 1.96158 1.94795 1.92623 1.91091 1.93619 1.93762 1.88688 1.88799 1.90290 3.14489 3.15933 -0.01098 3.08749 1.49366 -2.68733 -0.64507 -1.46438 0.67985 2.78342 1.63539 -2.50355 -0.39999 3.10817 -0.03664 0.00883 -3.13598 -3.10596 0.03159 -0.00583 3.13172 -1.70072 1.39728 2.41114 -0.77405 0.35618 -2.82900 -0.00701 3.12593 3.13779 -0.01245 0.00237 -3.14088 -3.13050 0.00943 3.00062 -1.18588 0.89372 -0.14987 1.94682 -2.25676 0.00124 -3.13838 -3.13630 0.00726 0.00046 3.14009 -3.13947 0.00016 3.05989 -1.14221 0.97655 1.05549 3.13657 -1.02785 -1.11940 0.96168 3.08044 0.00000 0.00001 -0.00002 -0.00002 -0.00003 0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00007 -0.00006 -0.00001 -0.00005 0.00003 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00005 -0.00002 -0.00001 -0.00002 -0.00003 0.00000 -0.00002 0.00003 0.00002 0.00001 0.00001 0.00004 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00005 0.00004 -0.00002 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00005 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00014 0.00012 -0.00001 0.00020 -0.00020 0.00004 -0.00006 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 -0.00002 0.00001 -0.00006 0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00004 0.00002 0.00014 -0.00007 -0.00003 -0.00004 0.00005 -0.00007 -0.00012 0.00005 -0.00001 0.00004 -0.00001 0.00005 -0.00037 0.00002 0.00016 0.00031 0.00063 0.00061 0.00049 0.00311 0.00303 0.00295 0.00297 0.00289 0.00281 -0.00019 -0.00023 -0.00004 -0.00008 0.00028 0.00016 0.00015 0.00003 -0.00116 -0.00101 -0.00100 -0.00085 -0.00098 -0.00084 -0.00007 -0.00009 -0.00003 -0.00005 0.00007 -0.00002 0.00009 0.00000 -0.00064 -0.00067 -0.00067 -0.00066 -0.00069 -0.00069 -0.00015 -0.00002 -0.00003 0.00010 0.00005 -0.00009 0.00013 -0.00001 0.00004 0.00005 0.00013 0.00006 0.00007 0.00016 0.00014 0.00014 0.00023 0.00003 -0.00003 -0.00004 -0.00004 0.00004 0.00001 0.00002 -0.00006 0.00003 0.00000 0.00004 0.00000 0.00001 0.00003 0.00001 0.00001 0.00005 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00007 -0.00006 0.00000 -0.00010 0.00012 -0.00004 0.00002 0.00003 -0.00003 0.00002 -0.00004 0.00002 -0.00001 -0.00004 0.00005 -0.00002 -0.00002 0.00004 -0.00002 0.00003 -0.00001 0.00004 0.00004 -0.00008 0.00003 0.00000 -0.00003 0.00004 0.00003 0.00001 -0.00001 -0.00005 -0.00003 -0.00019 0.00007 0.00003 0.00006 -0.00006 0.00009 0.00015 -0.00006 0.00002 -0.00005 0.00001 -0.00006 0.00040 0.00002 -0.00007 -0.00019 -0.00073 -0.00072 -0.00056 -0.00141 -0.00137 -0.00136 -0.00089 -0.00085 -0.00084 0.00048 0.00059 -0.00004 0.00007 -0.00064 -0.00042 -0.00013 0.00010 0.00050 0.00038 0.00040 0.00028 0.00041 0.00030 0.00017 0.00016 0.00005 0.00005 -0.00012 -0.00002 -0.00011 -0.00001 0.00083 0.00087 0.00086 0.00082 0.00086 0.00085 0.00018 0.00001 -0.00005 -0.00022 -0.00006 0.00012 -0.00016 0.00002 -0.00002 -0.00003 -0.00014 -0.00003 -0.00004 -0.00015 -0.00015 -0.00016 -0.00027 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00005 0.00007 0.00000 0.00010 -0.00008 0.00000 -0.00004 0.00004 -0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00008 -0.00006 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00005 0.00001 0.00000 0.00002 0.00000 0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00004 0.00009 0.00012 -0.00011 -0.00011 -0.00007 0.00170 0.00166 0.00159 0.00208 0.00204 0.00197 0.00030 0.00037 -0.00008 -0.00001 -0.00036 -0.00025 0.00002 0.00012 -0.00065 -0.00063 -0.00060 -0.00057 -0.00058 -0.00055 0.00010 0.00007 0.00002 0.00000 -0.00005 -0.00004 -0.00003 -0.00001 0.00019 0.00020 0.00019 0.00016 0.00017 0.00016 0.00003 -0.00001 -0.00007 -0.00011 -0.00001 0.00003 -0.00003 0.00001 0.00002 0.00002 -0.00001 0.00003 0.00003 0.00001 -0.00002 -0.00002 -0.00004 2.62548 2.83985 2.35555 2.25243 2.91473 2.66948 2.67484 2.92872 2.78578 2.08704 2.67982 2.07300 2.67980 2.86959 2.66644 2.07127 2.67155 2.07219 2.07025 2.08497 2.09106 2.08872 2.89113 2.08103 2.08632 2.08949 2.08372 2.08526 2.03135 2.10975 2.07726 2.09543 1.90257 1.96977 1.90329 1.92420 1.86940 1.89183 2.11105 2.08600 2.08613 2.06695 2.10139 2.11482 2.08548 2.09749 2.10021 2.10868 2.08411 2.09039 2.18324 1.90084 2.19822 2.09875 2.09143 2.09300 1.94633 1.93855 1.94339 1.87961 1.88501 1.86763 1.93007 1.80258 1.88895 1.96160 1.94795 1.92626 1.91095 1.93618 1.93762 1.88687 1.88799 1.90289 3.14493 3.15937 -0.01089 3.08761 1.49356 -2.68743 -0.64514 -1.46268 0.68152 2.78501 1.63747 -2.50152 -0.39802 3.10847 -0.03626 0.00875 -3.13599 -3.10631 0.03134 -0.00581 3.13184 -1.70138 1.39665 2.41054 -0.77461 0.35561 -2.82955 -0.00692 3.12600 3.13782 -0.01245 0.00232 -3.14092 -3.13053 0.00942 3.00081 -1.18568 0.89391 -0.14971 1.94699 -2.25660 0.00127 -3.13839 -3.13637 0.00715 0.00045 3.14011 -3.13950 0.00017 3.05991 -1.14220 0.97654 1.05552 3.13660 -1.02785 -1.11942 0.96166 3.08040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000016 0.005604 0.001772 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.376452e-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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 11 12 12 12 13 13 13 15 15 15 10 13 10 14 5 6 8 10 14 16 7 17 9 12 11 18 11 19 20 21 22 23 15 24 25 26 27 28 1.3894 1.5028 1.2465 1.1919 1.5424 1.4126 1.4155 1.5498 1.4741 1.1044 1.4181 1.097 1.4181 1.5185 1.411 1.0961 1.4137 1.0966 1.0955 1.1033 1.1065 1.1053 1.5299 1.1012 1.104 1.1057 1.1027 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 5 6 4 4 4 10 10 14 4 4 7 6 6 9 4 4 11 7 7 11 1 1 2 8 8 9 7 7 7 21 21 22 1 1 1 15 15 24 13 13 13 26 26 27 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 13 6 8 8 10 14 16 14 16 16 7 17 17 9 12 12 11 18 18 11 19 19 2 5 5 9 20 20 21 22 23 22 23 23 15 24 25 24 25 25 26 27 28 27 28 28 116.3884 120.8831 119.0141 120.0593 109.0035 112.8641 109.0504 110.251 107.1064 108.3946 120.9539 119.5209 119.5249 118.4275 120.4012 121.1695 119.4898 120.1769 120.3329 120.8189 119.4104 119.7706 125.0911 108.9058 125.9521 120.249 119.8303 119.9207 111.5156 111.0704 111.348 107.6936 108.0038 107.0076 110.5876 103.2801 108.2286 112.3905 111.6094 110.3651 109.4873 110.9355 111.0175 108.1105 108.1739 109.0284 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A47 3 14 5 22 -1 180.1892 -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 13 13 10 10 10 6 6 6 8 8 8 5 5 8 8 5 5 6 6 4 4 14 14 16 16 4 4 17 17 6 6 12 12 6 6 6 9 9 9 4 4 18 18 7 7 19 19 1 1 1 24 24 24 25 25 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 10 10 13 13 13 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 7 7 7 7 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 2 5 15 24 25 10 14 16 10 14 16 7 17 7 17 11 18 11 18 1 2 1 2 1 2 9 12 9 12 11 19 11 19 21 22 23 21 22 23 9 20 9 20 8 20 8 20 26 27 28 26 27 28 26 27 -0.629 176.9 85.5806 -153.9725 -36.9599 -83.903 38.9527 159.4782 93.7011 -143.4431 -22.9177 178.085 -2.0992 0.5058 -179.6784 -177.9583 1.8098 -0.334 179.4341 -97.4441 80.0582 138.148 -44.3496 20.4077 -162.09 -0.4019 179.1023 179.7823 -0.7135 0.1358 -179.9592 -179.3645 0.5406 171.9228 -67.9459 51.2065 -8.5867 111.5446 -129.303 0.0712 -179.8161 -179.6965 0.4162 0.0265 179.9137 -179.8781 0.009 175.3187 -65.4441 55.952 60.4752 179.7124 -58.8915 -64.1371 55.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:15,12,13,11,9,8,6,14,7,4,5,10,3,2,1/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,12.3,13.1,14.1/rA:28OO1N1C3CC3C3C3C3C3C3CCC2CHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s4;s7;s1s2s5;s8s9;s7;s1;s3s5;s13;s5;s6;s8;s9;s11;s12;s12;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270424 0.000000 4.364210 3.848564 0.000000 3.383387 3.103212 3.458962 0.000000 2.334165 2.476130 2.612754 1.518457 0.000000 4.159360 3.067959 3.887105 1.398755 2.528161 0.000000 5.381185 4.330650 5.086917 2.426855 3.819417 1.403855 0.000000 4.139922 4.374997 4.418422 1.401068 2.520739 2.431600 2.812699 0.000000 5.883759 5.314193 5.778273 2.793504 4.311911 2.425356 1.404343 2.426964 0.000000 1.368777 1.203451 3.456467 2.502627 1.532942 3.013331 4.335233 3.617813 5.058456 0.000000 5.357382 5.327488 5.494553 2.415319 3.803946 2.796421 2.427699 1.397886 1.396820 4.765460 0.000000 6.449245 4.989816 5.962731 3.790854 5.032126 2.505164 1.492761 4.305418 2.519833 5.308465 3.800133 0.000000 1.467809 2.748145 5.548094 4.671255 3.730442 5.217965 6.377816 5.452851 6.969241 2.434724 6.563318 7.269277 0.000000 3.366403 3.039114 1.154306 2.453341 1.458555 3.091351 4.380919 3.471934 5.018245 2.448112 4.647489 5.414059 4.647460 0.000000 2.439520 3.146845 5.540388 5.565121 4.387738 6.025457 7.299094 6.515391 8.046368 3.089882 7.700266 8.083314 1.512403 4.887982 0.000000 2.294733 3.321952 3.151139 2.179911 1.134924 3.455882 4.605170 2.594779 4.810474 2.170361 3.990080 5.938062 3.757942 2.109159 4.494278 0.000000 4.123884 2.489017 3.670888 2.162607 2.729879 1.093249 2.169273 3.419956 3.418709 2.818841 3.889620 2.714724 5.016529 3.015131 5.608257 3.820055 0.000000 4.108124 4.858124 4.622572 2.169653 2.730524 3.420463 3.900254 1.087581 3.409677 3.896829 2.156786 5.392986 5.461350 3.686383 6.527838 2.327689 4.321820 0.000000 6.919531 6.304670 6.779520 3.881886 5.400270 3.413609 2.164902 3.410184 1.088399 6.112127 2.155840 2.735378 7.952257 6.072488 9.064030 5.875082 4.321132 4.303279 0.000000 6.114803 6.325855 6.348918 3.403441 4.675497 3.886288 3.413960 2.156350 2.156728 5.680159 1.089867 4.674673 7.314486 5.525768 8.514817 4.659936 4.979485 2.479077 2.479454 0.000000 7.324986 5.988126 6.961424 4.593484 5.944263 3.433833 2.170662 4.845617 2.653896 6.261460 4.045538 1.097433 8.127174 6.398815 9.030962 6.767364 3.781144 5.912860 2.413175 4.730402 0.000000 6.910232 5.292177 5.715180 4.179010 5.290439 2.878790 2.148330 4.805944 3.194099 5.662495 4.401227 1.100956 7.781712 5.373473 8.437486 6.259113 2.874426 5.872808 3.410756 5.283816 1.768170 0.000000 6.249672 4.599113 6.219152 4.111582 5.174823 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8.865893 8.572510 8.586057 7.842582 7.103850 3.115076 2.510531 1.770140 0.000000 2.649900 3.707026 5.278875 5.758256 4.407412 6.393258 7.725820 6.638744 8.401612 3.392990 7.921949 8.618490 2.173535 4.733519 1.098045 4.330065 6.037678 6.510528 9.455863 8.691181 9.589784 8.908288 8.286561 2.573285 3.106113 1.771547 1.768789 0.000000 0.9725289 0.3385442 0.3244262 -9.96775 -9.94730 -9.93104 -9.91895 -9.91159 -9.91042 -9.90671 -9.90490 -9.89845 -9.89070 -1.04921 -0.96853 -0.85714 -0.80412 -0.76068 -0.71676 -0.70594 -0.67085 -0.62886 -0.61307 -0.55821 -0.53873 -0.52742 -0.48869 -0.48021 -0.45898 -0.43813 -0.43088 -0.41659 -0.41266 -0.39740 -0.39002 -0.37983 -0.37351 -0.36901 -0.35745 -0.34236 -0.33792 -0.32654 -0.32037 -0.31415 -0.30897 -0.30390 -0.30017 -0.29385 -0.27623 -0.25069 -0.23295 -0.22492 -0.06230 -0.04626 -0.04107 -0.00450 0.01106 0.05115 0.08047 0.08608 0.09285 0.09355 0.09890 0.10479 0.11828 0.12856 0.14286 0.14576 0.15212 0.15619 0.15914 0.16630 0.16904 0.17829 0.18771 0.19051 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13236 0.85929 0.95119 0.87970 1.11543 1.11506 1.20812 0.30848 0.29215 0.38860 1.13245 0.85920 0.97479 0.83156 1.16713 1.16585 1.08070 0.38886 0.39508 0.18649 1.16036 0.82964 0.94956 0.72266 0.83577 1.08422 0.82428 0.20502 0.15076 0.20107 1.17435 0.81394 0.75440 0.36368 0.86028 0.81638 0.92816 -0.13194 0.15496 -0.22674 1.17419 0.81395 0.72029 0.72069 0.90873 0.84800 0.93265 0.04974 0.07595 0.15797 1.17432 0.81389 0.74739 0.58981 0.92603 0.79647 0.91930 0.12245 0.22857 0.17216 1.17439 0.81398 0.76092 0.35773 0.91393 0.77442 0.90283 -0.21292 0.14860 -0.10631 1.17435 0.81405 0.75190 0.54364 0.91616 0.79666 0.92191 0.10808 0.22762 0.20248 1.17437 0.81403 0.75334 0.54803 0.92914 0.78882 0.90862 0.19591 0.22369 0.10824 1.17453 0.81393 0.80196 0.23541 0.81030 0.79329 0.87684 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:15,12,13,11,9,8,6,14,7,4,5,10,3,2,1/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,12.3,13.1,14.1/rA:28OO1N1C3CC3C3C3C3C3C3CCC2CHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s4;s7;s1s2s5;s8s9;s7;s1;s3s5;s13;s5;s6;s8;s9;s11;s12;s12;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339922 0.000000 4.632674 3.746569 0.000000 3.257651 3.222875 3.560835 0.000000 2.393244 2.494820 2.665978 1.542402 0.000000 4.323423 3.534303 3.716605 1.412622 2.571234 0.000000 5.411497 4.732829 5.031018 2.463177 3.880173 1.418102 0.000000 3.594782 4.255763 4.803760 1.415467 2.549585 2.449929 2.851057 0.000000 5.604849 5.476453 5.963305 2.819996 4.361826 2.436523 1.418090 2.449354 0.000000 1.389351 1.246499 3.524701 2.517488 1.549824 3.305217 4.547595 3.374350 5.057265 0.000000 4.829592 5.281093 5.872002 2.441485 3.848131 2.817654 2.462480 1.411009 1.413725 4.581672 0.000000 6.681372 5.595690 5.745066 3.852558 5.118405 2.548801 1.518518 4.369507 2.558505 5.678986 3.859020 0.000000 1.502784 2.793006 5.827273 4.549473 3.801918 5.435242 6.423873 4.830689 6.612098 2.458577 5.903565 7.582530 0.000000 3.556662 2.954624 1.191937 2.513764 1.474147 2.969957 4.353614 3.732026 5.139478 2.481263 4.893719 5.307698 4.840900 0.000000 2.493180 3.351736 6.039999 5.621956 4.552354 6.481222 7.614730 6.077465 7.943672 3.223645 7.258752 8.709191 1.529920 5.256030 0.000000 2.376154 3.309578 3.185541 2.170428 1.104418 3.440394 4.619161 2.635659 4.836738 2.151430 4.035283 5.964791 3.873636 2.102464 4.558035 0.000000 4.594633 3.277147 3.166486 2.173939 2.769867 1.096986 2.178906 3.440637 3.432772 3.353235 3.914616 2.750215 5.628785 2.680927 6.483492 3.787603 0.000000 3.306253 4.556065 5.152415 2.182807 2.744268 3.443804 3.947114 1.096067 3.444101 3.480837 2.180459 5.465568 4.552524 4.039975 5.755146 2.395548 4.345656 0.000000 6.617910 6.475508 6.983143 3.916541 5.458315 3.431602 2.177299 3.440294 1.096556 6.112302 2.177273 2.764027 7.547993 6.207192 8.924816 5.911184 4.341025 4.346809 0.000000 5.426532 6.179520 6.842840 3.435142 4.722755 3.913177 3.451925 2.174625 2.178041 5.405463 1.095529 4.735101 6.421983 5.842869 7.821682 4.725317 5.010144 2.509512 2.504648 0.000000 7.439253 6.496168 6.812660 4.640214 6.017405 3.465455 2.179937 4.887931 2.668930 6.547691 4.078593 1.103316 8.283119 6.329307 9.499788 6.796151 3.815471 5.964668 2.416541 4.763486 0.000000 7.227091 6.070522 5.533030 4.239601 5.385491 2.924306 2.176815 4.870960 3.237703 6.135182 4.463312 1.106542 8.237220 5.302277 9.265215 6.211643 2.910018 5.946542 3.448148 5.348348 1.784335 0.000000 6.631793 5.232113 5.780262 4.175529 5.256548 2.817768 2.179355 4.883710 3.341066 5.553832 4.544957 1.105301 7.373377 5.386261 8.429698 6.218571 2.705773 5.959051 3.613098 5.464989 1.786852 1.778094 0.000000 2.057033 3.781880 6.660891 4.984693 4.410473 5.980367 6.832894 4.955112 6.797001 3.275260 5.936798 8.073404 1.101234 5.606634 2.199297 4.293694 6.337991 4.508386 7.667695 6.274645 8.675617 8.788649 7.950046 0.000000 2.124907 2.483195 6.000019 4.559846 4.043380 5.194356 6.082948 4.941207 6.361597 2.577261 5.852478 7.099599 1.104033 5.038839 2.191722 4.381107 5.326462 4.884083 7.241000 6.433971 7.765003 7.825412 6.767503 1.810471 0.000000 3.446750 4.165580 7.082778 6.570954 5.595602 7.371831 8.434535 6.966051 8.733498 4.199080 8.067473 9.479956 2.166081 6.317230 1.105709 5.626439 7.371603 6.640641 9.667004 8.578980 10.224154 10.098458 9.132202 2.539990 2.553704 0.000000 2.801706 2.878953 5.443746 5.559992 4.389410 6.259429 7.475409 6.257599 7.995382 3.045894 7.460490 8.451121 2.182214 4.814441 1.102652 4.573911 6.079451 6.083358 9.004175 8.148543 9.316139 8.927925 8.092604 3.112243 2.517108 1.787853 0.000000 2.727668 4.025102 6.111594 5.886509 4.691313 6.899683 8.078026 6.250253 8.332464 3.623449 7.514596 9.264817 2.183866 5.357486 1.103470 4.449933 6.952171 5.769035 9.340606 8.016105 10.072692 9.758111 9.086676 2.552212 3.108812 1.789233 1.796356 0.000000 0.9154294 0.3491003 0.3044740 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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 6186 LenP2D= 20691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 8.88D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -669.069870834039 -669.011843452163 0.058027381876 -669.252353736193 -0.240510284030 -669.327154408930 -0.074800672737 -669.372769094056 -0.045614685126 -669.376233943076 -0.003464849020 -669.376385292744 -0.000151349668 -669.376409335950 -0.000024043206 -669.376414958986 -0.000005623036 -669.376392451185 0.000022507801 -669.376391802852 0.000000648334 -669.376392775109 -0.000000972258 -669.376392798385 -0.000000023276 -669.376392818022 -0.000000019636 -669.376392819243 -0.000000001221 -669.376392819437 -0.000000000194 -669.376392819440 -0.000000000003 -669.376392819 17 6.668475619017e+02 -3.419775867420e+03 1.153723697325e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21141228e-01 1.77156726e+00 -9.40975084e-02 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 8 8 7 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 -0.003079059 0.003798387 -0.019050239 0.001576047 -0.014167632 0.067758028 0.014573691 -0.086109087 -0.001076090 0.003131422 -0.000008853 -0.003898585 0.002019955 0.005296349 -0.016862461 0.001339698 -0.002095643 0.003453947 -0.002116596 0.000215557 0.004384483 0.000418925 0.001642690 -0.004442934 -0.003917235 0.000748105 0.001262878 -0.001704061 0.008682655 -0.058037262 -0.006974673 0.004624734 -0.009315122 -0.003692521 -0.002827728 0.012312089 0.000040523 0.010927764 -0.003562761 -0.011057436 0.073270414 -0.000120569 0.008040829 -0.007108556 0.005735834 -0.002284992 -0.005929384 0.017728275 0.000577785 -0.000858844 0.001331495 0.002959740 0.000767927 -0.005031218 -0.004706299 0.000798546 0.001944239 -0.002428048 0.001609055 -0.002891617 -0.003968887 0.001708597 -0.001012018 0.000162597 -0.003805331 0.001383541 0.002680718 0.000685919 0.002478147 0.004040188 0.001606356 0.006417521 0.002392609 0.001350902 0.001021680 0.003003415 0.004551690 0.001533158 -0.001475177 0.000164209 0.001597338 0.000446843 0.000461200 -0.005041777 0.086109087 0.016689565 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -669.383329382917 -669.388976856764 -0.005647473847 -669.388829920859 0.000146935905 -669.389009656264 -0.000179735405 -669.389012299707 -0.000002643442 -669.389187174251 -0.000174874545 -669.389184978979 0.000002195272 -669.389187649498 -0.000002670518 -669.389187631382 0.000000018116 -669.389187662577 -0.000000031195 -669.389187666210 -0.000000003634 -669.389187666579 -0.000000000368 -669.389187666609 -0.000000000030 -669.389187666588 0.000000000021 -669.389187667 14 6.660215914494e+02 -3.393352603829e+03 1.141037488835e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 -18.824230 -18.779033 -14.020786 -10.050638 -9.974472 -9.969790 -9.955399 -9.938109 -9.925673 -9.916922 -9.916352 -9.912660 -9.912078 -9.903714 -9.896612 -1.025923 -0.950331 -0.843858 -0.797954 -0.754748 -0.712117 -0.703107 -0.669596 -0.627825 -0.606662 -0.558412 -0.537045 -0.527737 -0.482350 -0.476935 -0.459661 -0.434595 -0.429367 -0.413108 -0.408780 -0.395182 -0.389417 -0.378078 -0.372696 -0.366793 -0.353564 -0.345142 -0.339304 -0.324418 -0.318720 -0.311648 -0.310829 -0.303752 -0.297645 -0.293845 -0.273835 -0.251070 -0.231931 -0.225051 -0.071826 -0.047394 -0.045837 -0.019245 -0.007951 0.036673 0.075120 0.079272 0.088961 0.092355 0.096206 0.102055 0.115824 0.126804 0.137377 0.142263 0.143526 0.147152 0.156358 0.159303 0.163356 0.175371 0.181032 0.185142 0.188716 0.200419 0.214045 0.221544 0.239266 0.242304 0.248794 0.251951 0.256462 0.268250 0.272481 0.274656 0.290202 0.300468 0.303751 0.311749 0.324920 0.337069 0.341779 0.346960 0.349759 0.365670 0.381013 0.383329 0.396187 0.397257 0.409339 0.414375 0.424973 0.430604 0.436622 0.442641 0.452261 0.487044 0.496378 0.511770 0.518819 0.530004 0.535966 0.558546 0.586844 0.612722 0.616818 0.637799 0.644574 0.666805 0.697666 0.726045 0.735586 0.750908 0.786131 0.796221 0.802033 0.828762 0.847746 0.865129 0.874850 0.896152 0.921872 0.931022 0.963460 0.981040 0.998663 1.009751 1.025672 1.044815 1.061328 1.067112 1.073960 1.078998 1.092691 1.107696 1.138893 1.175120 1.227756 1.253318 1.264724 1.321667 1.345831 1.397264 1.463503 1.671332 1.731859 22.281632 22.426078 22.474005 22.531224 22.543523 22.561006 22.602460 22.624184 22.647447 22.667910 22.696459 22.779129 31.482558 41.489333 41.535722 29.115692 29.116702 22.047845 15.956884 15.955269 15.959638 15.948508 15.955163 15.956324 15.954714 15.955777 15.955130 15.953346 15.956796 15.955927 2.491710 2.817632 2.184735 1.527935 1.558815 1.547248 1.542976 1.637736 1.473080 1.632713 1.452195 1.465558 1.623932 1.504134 1.207828 1.263673 1.392818 1.590450 1.469649 1.524048 1.651024 1.278780 0.934374 1.264997 1.430985 1.388609 1.178724 1.457252 1.116201 1.430791 1.563893 1.539979 1.840907 1.576490 1.589788 2.327347 2.145710 1.311494 1.330871 2.114353 1.403814 1.699323 1.788778 1.943786 2.162581 1.530287 1.502699 1.145757 1.159546 1.082838 1.365513 1.512037 1.208779 1.680422 1.170578 1.029207 1.240860 1.352937 1.171572 1.178364 1.112981 1.392604 1.363960 1.405859 1.269451 1.241782 1.271590 1.393784 1.442667 1.217002 1.420060 1.529198 1.890957 1.511769 1.345957 1.602341 1.666658 1.518753 1.416773 1.569550 1.660841 1.491153 1.848382 1.957578 2.012169 1.994244 1.759434 1.640832 1.977653 2.044310 2.043151 2.026496 2.139685 2.317381 1.734568 1.925128 1.638542 2.055433 2.001132 2.074691 2.210991 2.065394 1.975173 2.017280 2.111862 3.401035 2.258986 1.995549 2.015770 2.498421 2.404787 2.467665 2.469777 2.568987 2.818099 2.999750 3.077768 2.751207 2.835035 2.894317 3.033919 2.865381 2.949790 3.065699 3.229486 2.926951 2.864779 3.036010 2.889211 2.751045 2.564823 2.705257 2.634502 2.772237 2.835758 2.708705 2.734089 2.858124 2.670812 2.681012 3.626130 3.010105 3.062400 2.953612 5.053631 5.322198 57.409898 57.400311 57.405685 57.412477 57.412070 57.407000 57.381200 57.397575 57.393992 57.385387 57.398896 57.383454 80.060676 105.849159 105.840458 6.660215914494D+02 PT3499.200S 2018-02-19T14:41:49.000+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 O O N 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 -0.250376 -0.182111 0.036653 0.492526 -0.402143 -0.490379 0.472423 -0.456840 -0.444191 0.241850 -0.206313 -0.828284 -0.261979 -0.188094 -0.682583 0.284003 0.274467 0.241499 0.242923 0.231582 0.224932 0.240667 0.235235 0.224124 0.229909 0.227235 0.260123 0.233141 0.00000 -9.96979 -9.95540 -9.93811 -9.92567 -9.91692 -9.91635 -9.91266 -9.91208 -9.90371 -9.89661 -1.02592 -0.95033 -0.84386 -0.79795 -0.75475 -0.71212 -0.70311 -0.66960 -0.62783 -0.60666 -0.55841 -0.53705 -0.52774 -0.48235 -0.47694 -0.45966 -0.43460 -0.42937 -0.41311 -0.40878 -0.39518 -0.38942 -0.37808 -0.37270 -0.36679 -0.35356 -0.34514 -0.33930 -0.32442 -0.31872 -0.31165 -0.31083 -0.30375 -0.29765 -0.29384 -0.27384 -0.25107 -0.23193 -0.22505 -0.07183 -0.04739 -0.04584 -0.01924 -0.00795 0.03667 0.07512 0.07927 0.08896 0.09236 0.09621 0.10205 0.11582 0.12680 0.13738 0.14226 0.14353 0.14715 0.15636 0.15930 0.16336 0.17537 0.18103 0.18514 0.18872 0.20042 0.21404 0.22154 0.23927 0.24230 0.24879 0.25195 0.25646 0.26825 0.27248 0.27466 0.29020 0.30047 0.30375 0.31175 0.32492 0.33707 0.34178 0.34696 0.34976 0.36567 0.38101 0.38333 0.39619 0.39726 0.40934 0.41438 0.42497 0.43060 0.43662 0.44264 0.45226 0.48704 0.49638 0.51177 0.51882 0.53000 0.53597 0.55855 0.58684 0.61272 0.61682 0.63780 0.64457 0.66680 0.69767 0.72604 0.73559 0.75091 0.78613 0.79622 0.80203 0.82876 0.84775 0.86513 0.87485 0.89615 0.92187 0.93102 0.96346 0.98104 0.99866 1.00975 1.02567 1.04482 1.06133 1.06711 1.07396 1.07900 1.09269 1.10770 1.13889 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13243 0.85925 0.95342 0.89771 1.15060 1.07198 1.18691 0.36596 0.25933 0.38549 1.13255 0.85912 0.97917 0.85085 1.13055 1.19246 1.05062 0.38662 0.41381 0.21134 1.16046 0.82959 0.95574 0.75393 0.82137 1.05081 0.83057 0.21968 0.15876 0.21440 1.17440 0.81394 0.75390 0.39484 0.83888 0.84710 0.89481 -0.09783 0.05172 -0.13699 1.17422 0.81396 0.72329 0.70825 0.89682 0.83114 0.94959 0.05253 0.05427 0.15416 1.17435 0.81390 0.74726 0.60494 0.89696 0.84635 0.87927 0.10582 0.22937 0.18775 1.17444 0.81403 0.75988 0.38197 0.88629 0.81944 0.86187 -0.14517 0.03630 -0.04013 1.17438 0.81407 0.75107 0.55734 0.89998 0.83135 0.88675 0.11728 0.17882 0.20812 1.17441 0.81406 0.75312 0.56091 0.90729 0.82888 0.87070 0.20709 0.18426 0.12283 1.17465 0.81395 0.80353 0.25478 0.79036 0.79637 0.84470 0.10459 0.09676 0.05771 1.17441 0.81413 0.75595 0.51826 0.89053 0.83409 0.88015 0.03788 0.20190 0.10400 1.17419 0.81432 0.72299 0.73602 0.91640 0.92716 0.89027 0.21977 0.23080 0.17792 1.17446 0.81419 0.75233 0.60913 0.81480 0.80947 0.94593 0.05242 0.12122 0.17024 1.17462 0.81372 0.78105 0.35481 0.78656 0.93390 0.79056 0.22654 0.11831 0.21331 1.17422 0.81441 0.72767 0.67678 0.85782 0.92543 0.93773 0.11022 0.21192 0.22403 0.50256 0.21547 0.51212 0.23273 0.51521 0.24361 0.51593 0.24814 0.51574 0.25590 0.51107 0.26646 0.50670 0.25421 0.50785 0.25637 0.51565 0.25606 0.51023 0.25073 0.50638 0.27208 0.50789 0.23792 0.50829 0.26229 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 O O N 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 -0.263065 -0.207083 0.004701 0.465231 -0.358222 -0.485982 0.451080 -0.419157 -0.423557 0.262603 -0.211322 -0.809828 -0.264196 -0.193375 -0.660231 0.281969 0.255159 0.241178 0.235931 0.228352 0.222472 0.239096 0.235776 0.228290 0.239034 0.221538 0.254191 0.229419 0.00000 -2.28873779e-01 1.90157725e+00 -5.47370281e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5817 4.8333 -1.3913 5.0631 -73.1531 -94.9094 -86.3659 8.1865 -6.4503 -2.3584 11.6563 -10.0999 -1.5564 8.1865 -6.4503 -2.3584 14.8830 -7.6613 -14.6821 5.0696 18.5876 4.0252 -11.7801 -24.3166 -5.7581 9.4484 -3125.2316 -1289.9485 -610.0794 -122.8317 129.7761 -67.2104 66.4779 169.6698 70.3820 -680.5597 -671.5464 -287.2493 10.5645 75.0793 -67.7754 0 -669.3891877 3.972E-9 1.47E-5 8.6662082,-7.5090537,-1.1571546,6.0864899,-4.7956348,-1.7533842 C01 [X(C12H13N1O2)] -0.2288738 1.9015772 -0.5473703 @ -0.000040702 0.000008405 -0.000015683 -0.000001464 -0.000001177 -0.000015301 -0.000001409 0.000017538 0.000003238 0.000018759 -0.000035192 -0.000046582 -0.000013276 -0.000039405 0.000018898 0.000012323 0.000023710 0.000001305 0.000011228 -0.000011564 0.000015205 0.000013569 -0.000013049 0.000032050 0.000006888 0.000017007 -0.000009923 0.000031956 0.000037550 0.000017343 0.000015652 0.000020362 0.000008648 -0.000009993 -0.000003374 -0.000006730 -0.000002024 -0.000000592 0.000000562 0.000003180 0.000001668 0.000005195 0.000007222 0.000004196 0.000002651 -0.000004965 -0.000000582 0.000014627 -0.000033799 -0.000021522 0.000006621 -0.000011549 -0.000013132 -0.000012928 -0.000001651 0.000000877 -0.000008163 -0.000001437 -0.000001894 -0.000008157 -0.000002112 0.000002181 -0.000008886 0.000003293 0.000009517 -0.000004555 -0.000003487 0.000009787 0.000001561 0.000001046 -0.000008349 -0.000001580 -0.000000275 0.000003715 0.000001323 0.000004517 -0.000003806 0.000000411 -0.000002327 0.000001334 0.000005185 0.000000839 -0.000004208 0.000003664 190.13389999999993 AuxInfo=1/0/N:15,12,13,11,9,8,6,14,7,4,5,10,3,2,1/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,12.3,13.1,14.1/rA:28OO1N1C3CC3C3C3C3C3C3CCC2CHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s4;s7;s1s2s5;s8s9;s7;s1;s3s5;s13;s5;s6;s8;s9;s11;s12;s12;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000260548 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:15,12,13,11,9,8,6,14,7,4,5,10,3,2,1/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,12.3,13.1,14.1/rA:28OO1N1C3CC3C3C3C3C3C3CCC2CHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s4;s7;s1s2s5;s8s9;s7;s1;s3s5;s13;s5;s6;s8;s9;s11;s12;s12;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29675.inp" -scrdir="/scratch/" chk=000260548-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000260548 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 16 16 14 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 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 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 (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| 0.000168 0.000037 0.113127 0.032292 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.573726e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 916.9043745267 176 412 176 54 54 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 28 28 28 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 0 190.13389999999993 AuxInfo=1/0/N:15,12,13,11,9,8,6,14,7,4,5,10,3,2,1/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,12.3,13.1,14.1/rA:28OO1N1C3CC3C3C3C3C3C3CCC2CHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s4;s7;s1s2s5;s8s9;s7;s1;s3s5;s13;s5;s6;s8;s9;s11;s12;s12;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339921 0.000000 4.632673 3.746569 0.000000 3.257651 3.222875 3.560836 0.000000 2.393244 2.494821 2.665977 1.542402 0.000000 4.323422 3.534303 3.716605 1.412622 2.571234 0.000000 5.411497 4.732829 5.031019 2.463177 3.880174 1.418102 0.000000 3.594781 4.255762 4.803759 1.415467 2.549584 2.449928 2.851057 0.000000 5.604849 5.476453 5.963304 2.819995 4.361826 2.436523 1.418090 2.449354 0.000000 1.389351 1.246498 3.524701 2.517488 1.549825 3.305216 4.547594 3.374349 5.057265 0.000000 4.829592 5.281093 5.872002 2.441484 3.848131 2.817654 2.462481 1.411009 1.413725 4.581671 0.000000 6.681372 5.595691 5.745066 3.852558 5.118406 2.548801 1.518518 4.369507 2.558505 5.678986 3.859020 0.000000 1.502783 2.793005 5.827272 4.549473 3.801917 5.435241 6.423873 4.830688 6.612097 2.458576 5.903565 7.582530 0.000000 3.556662 2.954625 1.191936 2.513765 1.474147 2.969957 4.353614 3.732026 5.139478 2.481263 4.893719 5.307698 4.840900 0.000000 2.493180 3.351736 6.039999 5.621956 4.552354 6.481222 7.614731 6.077465 7.943672 3.223645 7.258752 8.709192 1.529920 5.256030 0.000000 2.376155 3.309578 3.185540 2.170429 1.104418 3.440394 4.619161 2.635658 4.836738 2.151430 4.035283 5.964791 3.873635 2.102464 4.558035 0.000000 4.594632 3.277147 3.166486 2.173938 2.769867 1.096986 2.178906 3.440636 3.432772 3.353234 3.914616 2.750215 5.628785 2.680928 6.483492 3.787603 0.000000 3.306254 4.556064 5.152415 2.182807 2.744268 3.443804 3.947114 1.096067 3.444101 3.480837 2.180459 5.465568 4.552524 4.039975 5.755146 2.395548 4.345655 0.000000 6.617910 6.475508 6.983143 3.916541 5.458316 3.431602 2.177299 3.440295 1.096556 6.112302 2.177274 2.764026 7.547993 6.207192 8.924816 5.911185 4.341024 4.346809 0.000000 5.426532 6.179520 6.842841 3.435142 4.722756 3.913177 3.451926 2.174626 2.178041 5.405463 1.095529 4.735100 6.421983 5.842870 7.821682 4.725318 5.010144 2.509513 2.504648 0.000000 7.439252 6.496168 6.812660 4.640215 6.017406 3.465455 2.179937 4.887931 2.668930 6.547691 4.078593 1.103316 8.283118 6.329308 9.499788 6.796151 3.815471 5.964668 2.416540 4.763486 0.000000 7.227090 6.070522 5.533030 4.239600 5.385491 2.924306 2.176814 4.870959 3.237702 6.135181 4.463311 1.106542 8.237220 5.302277 9.265216 6.211643 2.910018 5.946542 3.448147 5.348347 1.784335 0.000000 6.631792 5.232112 5.780262 4.175529 5.256547 2.817768 2.179354 4.883710 3.341066 5.553831 4.544957 1.105302 7.373377 5.386261 8.429698 6.218570 2.705772 5.959051 3.613097 5.464989 1.786852 1.778094 0.000000 2.057033 3.781879 6.660891 4.984693 4.410473 5.980367 6.832894 4.955112 6.797001 3.275260 5.936797 8.073404 1.101234 5.606635 2.199296 4.293694 6.337990 4.508386 7.667696 6.274645 8.675616 8.788649 7.950045 0.000000 2.124907 2.483194 6.000018 4.559847 4.043380 5.194355 6.082948 4.941207 6.361597 2.577261 5.852478 7.099599 1.104034 5.038840 2.191722 4.381107 5.326461 4.884083 7.241000 6.433972 7.765002 7.825411 6.767502 1.810471 0.000000 3.446750 4.165580 7.082778 6.570954 5.595601 7.371831 8.434535 6.966050 8.733498 4.199080 8.067473 9.479957 2.166081 6.317231 1.105709 5.626438 7.371602 6.640641 9.667004 8.578981 10.224154 10.098458 9.132202 2.539990 2.553704 0.000000 2.801706 2.878953 5.443746 5.559993 4.389410 6.259429 7.475409 6.257599 7.995382 3.045894 7.460490 8.451122 2.182214 4.814441 1.102652 4.573911 6.079451 6.083358 9.004175 8.148544 9.316139 8.927925 8.092603 3.112243 2.517108 1.787853 0.000000 2.727668 4.025101 6.111593 5.886509 4.691313 6.899683 8.078026 6.250252 8.332463 3.623450 7.514595 9.264817 2.183866 5.357486 1.103470 4.449932 6.952170 5.769035 9.340606 8.016104 10.072692 9.758110 9.086676 2.552211 3.108812 1.789233 1.796356 0.000000 C12H13NO2 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 0 190.13389999999993 AuxInfo=1/0/N:15,12,13,11,9,8,6,14,7,4,5,10,3,2,1/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,12.3,13.1,14.1/rA:28OO1N1C3CC3C3C3C3C3C3CCC2CHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s4;s7;s1s2s5;s8s9;s7;s1;s3s5;s13;s5;s6;s8;s9;s11;s12;s12;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9154295 0.3491003 0.3044740 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 6186 LenP2D= 20691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 8.88D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 172 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -669.088520271719 -668.963135300124 0.125384971594 -669.248326459545 -0.285191159421 -669.289284890665 -0.040958431119 -669.382108139466 -0.092823248801 -669.388767801510 -0.006659662045 -669.389060140803 -0.000292339293 -669.389262715262 -0.000202574459 -669.389278738247 -0.000016022985 -669.389280857639 -0.000002119392 -669.389270821631 0.000010036009 -669.389270972478 -0.000000150847 -669.389270934411 0.000000038066 -669.389270995540 -0.000000061129 -669.389271007596 -0.000000012056 -669.389271008016 -0.000000000419 -669.389271008063 -0.000000000048 -669.389271008074 -0.000000000010 -669.389271008 18 6.660211347841e+02 -3.393351764774e+03 1.141036984455e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 402653184 MDV= 281225571 LenX= 281225571 LenY= 281194154 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094545. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.57D-15 1.15D-09 XBig12= 2.31D+02 6.25D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.57D-15 1.15D-09 XBig12= 1.30D+02 3.01D+00. 84 vectors produced by pass 2 Test12= 7.57D-15 1.15D-09 XBig12= 1.07D+00 9.19D-02. 84 vectors produced by pass 3 Test12= 7.57D-15 1.15D-09 XBig12= 7.00D-04 2.66D-03. 56 vectors produced by pass 4 Test12= 7.57D-15 1.15D-09 XBig12= 4.63D-08 4.55D-05. 6 vectors produced by pass 5 Test12= 7.57D-15 1.15D-09 XBig12= 2.97D-12 1.73D-07. 1 vectors produced by pass 6 Test12= 7.57D-15 1.15D-09 XBig12= 8.23D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 399 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.625 -4.589 139.941 13.137 15.277 106.805 243.599 -10.644 276.434 36.183 57.290 206.194 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1265.700S 2018-02-19T14:47:18.000+01:00 -18.82424 -18.77903 -14.02079 -10.05065 -9.97448 -9.96979 -9.95541 -9.93813 -9.92568 -9.91693 -9.91636 -9.91267 -9.91209 -9.90372 -9.89662 -1.02593 -0.95034 -0.84386 -0.79797 -0.75476 -0.71212 -0.70311 -0.66960 -0.62783 -0.60667 -0.55842 -0.53705 -0.52774 -0.48235 -0.47695 -0.45967 -0.43460 -0.42937 -0.41311 -0.40878 -0.39519 -0.38942 -0.37808 -0.37270 -0.36680 -0.35357 -0.34514 -0.33931 -0.32442 -0.31872 -0.31165 -0.31083 -0.30376 -0.29765 -0.29385 -0.27384 -0.25107 -0.23194 -0.22505 -0.07183 -0.04740 -0.04585 -0.01926 -0.00796 0.03665 0.07510 0.07925 0.08893 0.09232 0.09619 0.10204 0.11582 0.12679 0.13736 0.14225 0.14350 0.14713 0.15635 0.15930 0.16335 0.17535 0.18102 0.18512 0.18868 0.20039 0.21403 0.22148 0.23924 0.24227 0.24874 0.25193 0.25645 0.26823 0.27243 0.27465 0.29019 0.30045 0.30373 0.31170 0.32489 0.33706 0.34177 0.34693 0.34973 0.36567 0.38102 0.38328 0.39613 0.39721 0.40932 0.41435 0.42497 0.43060 0.43660 0.44258 0.45222 0.48703 0.49636 0.51177 0.51876 0.52998 0.53595 0.55851 0.58677 0.61270 0.61682 0.63780 0.64456 0.66675 0.69766 0.72602 0.73555 0.75085 0.78606 0.79620 0.80202 0.82873 0.84772 0.86510 0.87484 0.89614 0.92185 0.93099 0.96342 0.98102 0.99864 1.00973 1.02566 1.04484 1.06131 1.06711 1.07395 1.07900 1.09268 1.10769 1.13887 1.17508 1.22776 1.25330 1.26471 1.32167 1.34580 1.39727 1.46350 1.67128 1.73185 22.28162 22.42607 22.47400 22.53121 22.54351 22.56100 22.60245 22.62417 22.64744 22.66790 22.69645 22.77912 31.48255 41.48932 41.53572 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 O O N 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 -0.262942 -0.207029 0.004768 0.465072 -0.358295 -0.486133 0.451114 -0.419017 -0.423441 0.262481 -0.211374 -0.809816 -0.264221 -0.193462 -0.660259 0.282043 0.255149 0.241184 0.235904 0.228377 0.222476 0.239115 0.235783 0.228319 0.239041 0.221540 0.254197 0.229426 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 O O N C C C C C C C C C C C C -0.262942 -0.207029 0.004768 0.465072 -0.076252 -0.230984 0.451114 -0.177833 -0.187537 0.262481 0.017003 -0.112442 0.203139 -0.193462 0.044904 0.00000 -1.63250797e-01 -1.98379826e+00 -7.35305065e-02 1.61625270e+02 -4.58900262e+00 1.39941183e+02 1.31369092e+01 1.52768332e+01 1.06805172e+02 -0.0005 -0.0003 0.0002 4.8323 6.6323 14.6883 16.6444 26.3580 45.3987 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 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 16.5311 26.2872 45.3432 51.2643 81.8098 93.6399 112.6887 138.5809 201.3933 202.0064 222.9464 252.1297 295.7270 339.5673 378.9979 399.8557 420.1186 437.3525 464.0003 518.8109 541.1908 613.1762 682.3600 692.7345 711.2739 759.5301 786.2420 809.4669 816.2777 877.8077 899.6532 920.4911 931.4019 984.2977 986.4605 992.7506 1005.2308 1023.6983 1051.1027 1092.4233 1099.2046 1106.7640 1156.6304 1158.4136 1185.9255 1229.0747 1249.0875 1277.6681 1290.6743 1322.2498 1354.7750 1380.9731 1393.3192 1399.6281 1435.8490 1458.4004 1464.4552 1470.4614 1474.0738 1484.7636 1485.2034 1598.2526 1617.7032 1652.2753 2206.4252 2979.9275 2995.5769 3033.4009 3044.2631 3060.3972 3087.4740 3090.7909 3097.7605 3123.2098 3124.0428 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