Gaussian 09 GINC-KIMIK2155 CBGUSER 000156232 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 214.1552999999999 0 1 AuxInfo=1/0/N:16,14,15,10,8,12,13,9,6,17,4,11,5,7,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,15.1/rA:28OON1C3C3C3CC3C3C3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;s1;s4s5;s2s4;s4;s5;s8s9;s1;s11;s11;s12;s13;s14s15;s3s7;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13269.inp" -scrdir="/scratch/" chk=000156232.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000156232 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 12 12 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R29 1 1 2 2 3 4 4 4 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 5 11 7 28 17 6 7 8 6 9 18 17 19 10 20 10 21 22 12 13 14 23 15 24 16 25 16 26 27 1.3609 1.3848 1.4339 0.9725 1.1605 1.3948 1.4913 1.3949 1.3948 1.3949 1.0876 1.4772 1.0964 1.3947 1.0867 1.3949 1.0865 1.0862 1.3832 1.3831 1.3948 1.0861 1.3949 1.0857 1.3948 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 6 6 7 1 1 6 4 4 5 2 2 2 4 4 17 4 4 10 5 5 10 8 8 9 1 1 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 28 7 8 8 6 9 9 5 18 18 4 17 19 17 19 19 10 20 20 10 21 21 9 22 22 12 13 13 14 23 23 15 24 24 16 25 25 16 26 26 15 27 27 117.6987 108.2926 120.0076 120.0001 119.9923 120.0189 119.9897 119.9914 120.0056 119.4224 120.5459 109.773 109.4326 106.1548 112.6263 110.4379 108.1977 119.998 120.9054 119.0967 120.0017 120.3278 119.6705 120.0032 120.0124 119.9845 119.1485 119.1549 121.6967 119.152 122.2615 118.5705 119.151 120.9235 119.9254 120.0044 120.0184 119.9764 120.0021 119.9983 119.9996 119.9938 120.0099 119.9962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 3 3 17 17 7 7 1 1 -1 -2 180.0649 estimate D2E/DX2|estimate D2E/DX2 179.4029 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 11 11 5 5 28 28 28 7 7 8 8 6 6 6 8 8 8 6 6 7 7 1 1 9 9 1 1 6 6 4 4 20 20 5 5 21 21 1 1 13 13 1 1 12 12 11 11 23 23 11 11 24 24 12 12 25 25 13 13 26 26 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 11 11 7 7 7 6 6 6 6 7 7 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 9 12 13 4 17 19 5 18 5 18 2 17 19 2 17 19 10 20 10 20 4 18 4 18 10 21 10 21 9 22 9 22 8 22 8 22 14 23 14 23 15 24 15 24 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 27 -44.9836 134.9998 -45.0005 135.0076 -40.5812 -164.661 78.7896 179.9771 1.8285 0.0043 -178.1444 -63.8529 58.3458 179.436 116.1199 -121.6813 -0.5912 -0.0087 179.9778 -179.9815 0.005 179.9891 -1.8833 0.0058 178.1334 -179.9948 -0.0098 -0.0114 179.9735 0.003 -179.989 -179.9837 0.0242 0.007 179.9991 -179.978 0.014 179.9965 -1.4787 -0.0119 178.5129 -179.9933 -0.0251 0.0151 179.9833 0.0017 179.6873 -178.5779 1.1076 -0.0081 -179.9997 -179.9766 0.0318 0.0049 179.9227 -179.6808 0.237 -0.0017 -179.9194 179.9899 0.0721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 168 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= 7750 NPrTT= 40293 LenC2= 7077 LenP2D= 23788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.70D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.01051 0.01459 0.01624 0.01777 0.02145 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02160 0.02180 0.02200 0.02219 0.02231 0.02246 0.02281 0.02447 0.02842 0.05919 0.07105 0.07445 0.08887 0.12723 0.14983 0.15641 0.15951 0.16000 0.16000 0.16000 0.16002 0.16005 0.16028 0.16511 0.20717 0.21583 0.21993 0.22004 0.22150 0.23434 0.23486 0.23669 0.23832 0.24236 0.24783 0.32532 0.33878 0.34453 0.35029 0.35185 0.35202 0.35227 0.35258 0.35267 0.35273 0.35300 0.35519 0.35748 0.40061 0.42331 0.42439 0.42496 0.43216 0.45515 0.46238 0.46415 0.46497 0.46516 0.47152 0.47936 0.48761 0.49644 0.50491 0.53565 1.24225 RFO step: Lambda=-3.74589333D-07. 1 2 3 0.00244531 0.00000384 0.00000000 0.00000167 0.00000018 0.00000018 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 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 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 2.66422 2.69166 2.79305 1.87578 2.25217 2.67667 2.89087 2.67139 2.66784 2.67662 2.06839 2.79993 2.10034 2.67444 2.07137 2.66174 2.06718 2.06905 2.67146 2.66625 2.66962 2.06845 2.66929 2.06753 2.67317 2.06976 2.67368 2.07003 2.06919 2.11916 1.87766 2.08155 2.10500 2.09635 2.15783 2.01433 2.10922 2.07834 2.09148 2.11336 1.96611 1.84732 1.92383 1.94957 1.89883 1.87595 2.08643 2.09825 2.09849 2.08461 2.07411 2.12446 2.10264 2.09369 2.08683 2.13710 2.02476 2.11796 2.07429 2.10800 2.10087 2.07909 2.07968 2.12441 2.10514 2.08048 2.09755 2.10146 2.08501 2.09671 2.08831 2.09714 2.09773 3.13839 3.17539 -0.47946 2.72615 -0.73027 2.49842 -0.79095 -2.92617 1.33351 3.12923 -0.00835 0.01332 -3.12426 -0.94392 1.13264 -3.08249 2.17213 -2.03450 0.03356 -0.00118 -3.13921 -3.11688 0.02827 -3.09143 0.04610 -0.01719 3.12033 3.08835 -0.05323 0.00884 -3.13274 -0.00738 3.13966 3.13066 -0.00549 0.00360 3.13978 -3.13800 -0.00183 -3.06671 0.06655 -0.01679 3.11647 3.06631 -0.07147 0.01079 -3.12699 0.00963 -3.13714 -3.12366 0.01275 0.00249 3.14071 3.14017 -0.00480 0.00325 3.14138 -3.13311 0.00501 -0.00941 3.13565 3.13558 -0.00255 0.00026 0.00016 -0.00002 -0.00001 -0.00012 -0.00010 -0.00003 0.00002 0.00000 -0.00011 -0.00002 0.00000 -0.00003 -0.00008 -0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00010 -0.00009 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00009 -0.00001 -0.00001 -0.00015 0.00000 0.00005 0.00000 -0.00005 -0.00003 -0.00002 0.00005 -0.00003 0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00001 0.00003 -0.00001 -0.00004 0.00005 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00054 0.00046 -0.00017 0.00009 -0.00005 -0.00032 0.00004 0.00009 0.00004 -0.00023 -0.00009 0.00015 -0.00010 -0.00025 -0.00007 0.00007 -0.00009 -0.00001 0.00010 -0.00028 -0.00031 -0.00004 0.00009 -0.00008 0.00005 -0.00003 -0.00027 -0.00002 -0.00005 -0.00064 0.00012 0.00024 0.00008 -0.00033 -0.00019 -0.00005 0.00025 -0.00020 0.00041 -0.00021 -0.00013 0.00009 -0.00002 0.00007 -0.00002 0.00001 0.00004 -0.00013 0.00009 -0.00014 0.00003 0.00010 -0.00002 0.00004 -0.00002 -0.00042 0.00020 0.00021 -0.00008 -0.00066 0.00074 -0.00019 0.00009 0.00010 -0.00007 0.00016 -0.00009 0.00002 -0.00002 0.00000 0.00012 -0.00010 -0.00001 -0.00011 -0.00046 0.00042 0.00044 -0.00318 -0.00320 -0.00155 -0.00163 -0.00169 -0.00029 -0.00090 -0.00011 -0.00073 0.00096 0.00104 0.00109 0.00079 0.00087 0.00092 -0.00024 -0.00009 -0.00007 0.00007 0.00032 0.00095 0.00029 0.00092 -0.00015 -0.00040 -0.00012 -0.00036 0.00042 0.00038 0.00027 0.00023 -0.00024 -0.00020 0.00001 0.00005 0.00028 0.00067 0.00030 0.00069 -0.00023 -0.00047 -0.00021 -0.00045 -0.00009 -0.00017 -0.00047 -0.00054 -0.00010 -0.00007 0.00015 0.00018 -0.00021 -0.00022 -0.00014 -0.00014 0.00031 0.00032 0.00028 0.00029 0.00028 0.00017 0.00001 -0.00009 -0.00004 0.00000 -0.00005 0.00004 0.00002 -0.00010 0.00000 -0.00014 0.00003 0.00001 0.00003 0.00004 0.00002 -0.00001 0.00000 -0.00005 0.00000 0.00001 0.00005 0.00002 0.00005 0.00000 0.00000 -0.00001 0.00002 -0.00034 -0.00013 0.00008 -0.00007 0.00000 0.00004 -0.00009 0.00009 -0.00001 -0.00002 0.00003 0.00007 -0.00010 0.00008 -0.00003 0.00003 -0.00005 0.00006 -0.00007 0.00001 -0.00005 0.00005 0.00000 -0.00001 0.00003 -0.00002 -0.00012 0.00007 0.00004 0.00000 0.00008 -0.00008 -0.00002 0.00006 -0.00004 -0.00004 0.00011 -0.00007 -0.00002 0.00000 0.00002 0.00004 -0.00007 0.00004 0.00007 0.00025 0.00104 0.00041 -0.00065 -0.00051 -0.00056 -0.00050 -0.00042 0.00002 0.00018 -0.00006 0.00010 -0.00017 -0.00028 -0.00034 -0.00009 -0.00020 -0.00026 0.00008 -0.00006 0.00000 -0.00015 -0.00053 -0.00069 0.00012 -0.00004 0.00040 0.00049 -0.00021 -0.00012 -0.00017 -0.00012 -0.00002 0.00002 0.00023 0.00019 0.00014 0.00009 -0.00008 -0.00006 -0.00023 -0.00021 -0.00004 0.00007 0.00011 0.00021 0.00014 0.00011 0.00012 0.00008 0.00010 0.00005 -0.00001 -0.00006 0.00006 -0.00005 0.00009 -0.00002 -0.00018 -0.00007 -0.00013 -0.00002 0.00083 0.00063 -0.00016 0.00000 -0.00009 -0.00032 -0.00001 0.00013 0.00006 -0.00032 -0.00009 0.00001 -0.00007 -0.00024 -0.00005 0.00010 -0.00007 -0.00002 0.00010 -0.00033 -0.00031 -0.00002 0.00014 -0.00007 0.00010 -0.00003 -0.00028 -0.00003 -0.00003 -0.00098 -0.00001 0.00032 0.00001 -0.00033 -0.00016 -0.00014 0.00033 -0.00021 0.00039 -0.00018 -0.00005 -0.00001 0.00006 0.00004 0.00000 -0.00004 0.00010 -0.00020 0.00010 -0.00019 0.00008 0.00010 -0.00004 0.00008 -0.00004 -0.00054 0.00028 0.00025 -0.00007 -0.00058 0.00066 -0.00021 0.00015 0.00006 -0.00012 0.00027 -0.00016 0.00000 -0.00001 0.00002 0.00015 -0.00017 0.00002 -0.00004 -0.00022 0.00146 0.00085 -0.00383 -0.00371 -0.00212 -0.00213 -0.00211 -0.00026 -0.00072 -0.00017 -0.00063 0.00079 0.00076 0.00075 0.00070 0.00068 0.00066 -0.00016 -0.00016 -0.00008 -0.00008 -0.00021 0.00025 0.00042 0.00088 0.00025 0.00009 -0.00033 -0.00048 0.00025 0.00025 0.00025 0.00025 -0.00001 -0.00001 0.00015 0.00015 0.00020 0.00061 0.00007 0.00048 -0.00026 -0.00040 -0.00010 -0.00024 0.00006 -0.00006 -0.00035 -0.00046 0.00000 -0.00002 0.00014 0.00012 -0.00016 -0.00028 -0.00004 -0.00016 0.00013 0.00025 0.00015 0.00027 2.66504 2.69228 2.79289 1.87578 2.25208 2.67635 2.89086 2.67151 2.66790 2.67630 2.06831 2.79994 2.10027 2.67420 2.07133 2.66184 2.06711 2.06903 2.67156 2.66592 2.66931 2.06842 2.66943 2.06747 2.67327 2.06972 2.67340 2.07001 2.06915 2.11818 1.87765 2.08187 2.10501 2.09602 2.15768 2.01419 2.10955 2.07813 2.09187 2.11318 1.96605 1.84731 1.92389 1.94961 1.89883 1.87591 2.08653 2.09805 2.09860 2.08442 2.07420 2.12457 2.10261 2.09377 2.08679 2.13656 2.02503 2.11822 2.07421 2.10742 2.10153 2.07888 2.07983 2.12447 2.10502 2.08075 2.09740 2.10145 2.08500 2.09673 2.08846 2.09696 2.09775 3.13835 3.17517 -0.47800 2.72700 -0.73410 2.49471 -0.79306 -2.92830 1.33141 3.12897 -0.00907 0.01314 -3.12489 -0.94313 1.13341 -3.08174 2.17283 -2.03382 0.03422 -0.00134 -3.13937 -3.11695 0.02820 -3.09164 0.04635 -0.01677 3.12121 3.08860 -0.05313 0.00851 -3.13322 -0.00713 3.13991 3.13090 -0.00524 0.00360 3.13977 -3.13785 -0.00168 -3.06650 0.06716 -0.01672 3.11695 3.06605 -0.07187 0.01069 -3.12723 0.00969 -3.13720 -3.12401 0.01229 0.00249 3.14069 3.14031 -0.00468 0.00309 3.14110 -3.13316 0.00485 -0.00928 3.13590 3.13573 -0.00228 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000263 0.000040 0.008481 0.002445 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.381040e-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 1 1 2 2 3 4 4 4 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 5 11 7 28 17 6 7 8 6 9 18 17 19 10 20 10 21 22 12 13 14 23 15 24 16 25 16 26 27 1.4098 1.4244 1.478 0.9926 1.1918 1.4164 1.5298 1.4136 1.4118 1.4164 1.0945 1.4817 1.1115 1.4153 1.0961 1.4085 1.0939 1.0949 1.4137 1.4109 1.4127 1.0946 1.4125 1.0941 1.4146 1.0953 1.4148 1.0954 1.095 -DE/DX = 0.0003|-DE/DX = 0.0002|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 5 7 6 6 7 1 1 6 4 4 5 2 2 2 4 4 17 4 4 10 5 5 10 8 8 9 1 1 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 28 7 8 8 6 9 9 5 18 18 4 17 19 17 19 19 10 20 20 10 21 21 9 22 22 12 13 13 14 23 23 15 24 24 16 25 25 16 26 26 15 27 27 121.4188 107.5823 119.2639 120.6075 120.1122 123.6347 115.4129 120.8496 119.08 119.8331 121.0865 112.6498 105.8438 110.2275 111.7022 108.7948 107.4839 119.5438 120.2211 120.2348 119.4394 118.8378 121.7228 120.4727 119.9599 119.5668 122.4465 116.01 121.3504 118.8479 120.7794 120.371 119.1231 119.1571 121.7195 120.6155 119.2028 120.181 120.4047 119.4623 120.1328 119.6515 120.1571 120.1912 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 A45 3 17 7 1 -1 179.8166 -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 11 11 5 5 28 28 28 7 7 8 8 6 6 6 8 8 8 6 6 7 7 1 1 9 9 1 1 6 6 4 4 20 20 5 5 21 21 1 1 13 13 1 1 12 12 11 11 23 23 11 11 24 24 12 12 25 25 13 13 26 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 11 11 7 7 7 6 6 6 6 7 7 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 9 12 13 4 17 19 5 18 5 18 2 17 19 2 17 19 10 20 10 20 4 18 4 18 10 21 10 21 9 22 9 22 8 22 8 22 14 23 14 23 15 24 15 24 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 -27.4709 156.1968 -41.8414 143.1491 -45.3178 -167.6571 76.4047 179.2917 -0.4782 0.763 -179.0069 -54.0825 64.8956 -176.6135 124.4537 -116.5682 1.9227 -0.0677 -179.8638 -178.5839 1.62 -177.1258 2.6411 -0.9849 178.7819 176.9495 -3.0497 0.5063 -179.4928 -0.4226 179.8891 179.3735 -0.3148 0.2064 179.8959 -179.7944 -0.1049 -175.7094 3.813 -0.9619 178.5605 175.6868 -4.0946 0.6181 -179.1634 0.5518 -179.7448 -178.9726 0.7308 0.1427 179.9494 179.9183 -0.2749 0.1863 179.9878 -179.5142 0.2873 -0.5391 179.6594 179.6555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1552999999999 AuxInfo=1/0/N:16,14,15,10,8,12,13,9,6,17,4,11,5,7,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,15.1/rA:28OON1C3C3C3CC3C3C3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;s1;s4s5;s2s4;s4;s5;s8s9;s1;s11;s11;s12;s13;s14s15;s3s7;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.218793 0.000000 5.780073 3.390984 0.000000 3.658543 2.393090 3.496237 0.000000 1.360944 4.289184 5.046731 2.415966 0.000000 2.386865 2.998876 3.817029 1.394801 1.394838 0.000000 4.886801 1.433877 2.637578 1.491330 3.781782 2.500024 0.000000 4.150724 3.444429 4.558295 1.394878 2.789780 2.415935 2.499898 0.000000 2.386559 4.953188 5.832859 2.789621 1.394890 2.415872 4.280951 2.415897 0.000000 3.658388 4.611614 5.628168 2.415841 2.416024 2.789600 3.781544 1.394723 1.394870 0.000000 1.384849 5.543795 5.421926 4.201692 2.349910 2.858417 5.183806 4.948806 3.515414 4.673582 0.000000 2.386848 5.793318 4.878282 4.258297 2.845189 3.144230 5.141530 4.958861 3.814615 4.774831 1.383198 0.000000 2.386847 6.082950 6.065162 5.198305 3.494628 3.815032 5.992665 6.095076 4.726511 5.899861 1.383105 2.415905 0.000000 3.658617 6.545343 5.050983 5.309347 4.189031 4.258373 5.933271 6.136836 5.197906 6.088900 2.395501 1.394825 2.789677 0.000000 3.658659 6.803010 6.204862 6.089207 4.654631 4.775151 6.684321 7.086651 5.899774 7.006033 2.395472 2.789648 1.394898 2.415898 0.000000 4.150972 7.014337 5.732657 6.136952 4.932937 4.959043 6.657794 7.104675 6.094838 7.086478 2.766123 2.415957 2.416065 1.394820 1.394905 0.000000 5.243640 2.376414 1.160452 2.470035 4.339326 3.031743 1.477156 3.556572 5.037523 4.720816 5.154453 4.819677 5.890522 5.296314 6.286447 6.016297 0.000000 2.639765 2.880130 3.490874 2.149131 2.161120 1.087600 2.697188 3.397473 3.405015 3.876853 2.676766 3.040914 3.311725 3.898931 4.113624 4.363410 2.884156 0.000000 5.766378 2.032956 3.158397 2.137306 4.552984 3.407340 1.096398 2.577828 4.775551 3.970321 6.158932 6.045392 7.040350 6.856924 7.748349 7.665675 2.096578 3.759735 0.000000 5.237351 3.693413 4.827258 2.164218 3.876417 3.406769 2.722341 1.086735 3.394554 2.144845 6.010112 5.938176 7.150579 7.054920 8.101909 8.059891 3.817043 4.301829 2.334771 0.000000 2.634827 6.006591 6.836560 3.876143 2.157978 3.402736 5.367471 3.398286 1.086535 2.150970 3.814274 4.171847 4.978566 5.551767 6.180987 6.420532 6.091290 4.306903 5.840193 4.286160 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13213 0.85954 0.93219 0.88760 1.00722 1.19956 1.29598 0.16608 0.35759 0.44468 1.13230 0.85948 0.94554 0.90660 1.34695 1.14374 0.96940 0.51926 0.35849 0.23123 1.16040 0.82962 0.95251 0.73042 0.88680 0.97648 0.86818 0.19796 0.17434 0.19210 1.17432 0.81395 0.75578 0.35810 0.91440 0.88825 0.82386 -0.22626 -0.12771 0.16729 1.17436 0.81393 0.77574 0.27243 0.78522 0.95811 0.83039 0.01185 -0.06086 0.11258 1.17427 0.81390 0.74828 0.54477 0.91522 0.92626 0.81724 0.11422 0.19107 0.24510 1.17429 0.81398 0.74243 0.62507 0.96719 0.89350 0.75710 0.18037 0.09429 0.00178 1.17433 0.81403 0.74926 0.56045 0.93029 0.90914 0.80292 0.21980 0.10750 0.21565 1.17433 0.81405 0.75183 0.54554 0.91961 0.92831 0.79577 0.07530 0.18252 0.20364 1.17438 0.81411 0.75694 0.50833 0.91195 0.92225 0.79144 0.00175 0.08408 0.21746 1.17438 0.81395 0.77682 0.27540 0.83856 0.78431 0.95101 0.05933 0.05854 -0.07267 1.17429 0.81405 0.75211 0.50450 0.88308 0.86728 0.90770 0.17359 0.15659 0.13407 1.17431 0.81408 0.75150 0.52026 0.86694 0.86204 0.92394 0.11336 0.16130 0.19544 1.17439 0.81411 0.75750 0.51071 0.84777 0.84448 0.92944 0.06806 0.12335 0.13495 1.17439 0.81414 0.75795 0.50507 0.86001 0.84413 0.91846 0.16170 0.10101 0.05889 1.17437 0.81416 0.75489 0.51911 0.86594 0.86266 0.90150 0.16442 0.18931 0.00309 1.17459 0.81372 0.78394 0.30963 0.82461 0.88454 0.83217 0.18701 0.14263 0.20831 0.51263 0.18303 0.51622 0.24381 0.51939 0.23381 0.51485 0.21804 0.51899 0.24076 0.51646 0.21531 0.51560 0.22188 0.51937 0.24312 0.51962 0.24378 0.51958 0.24378 0.49254 0.14889 1.1318 3.6387 -0.0531 3.8110 -81.7202 -110.3319 -94.8639 13.8993 -2.1640 -2.2661 13.9185 -14.6932 0.7747 13.8993 -2.1640 -2.2661 31.5120 68.0543 7.2332 -18.4053 -9.3558 6.8565 -12.9197 9.0477 -7.8273 -3.6358 -3299.7751 -1687.5241 -496.9606 119.7180 -80.2139 94.5199 -67.5227 17.9424 29.7641 -858.8946 -632.7546 -382.4964 22.5699 -15.1753 30.2336 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 0 214.1552999999999 AuxInfo=1/0/N:16,14,15,10,8,12,13,9,6,17,4,11,5,7,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,15.1/rA:28OON1C3C3C3CC3C3C3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;s1;s4s5;s2s4;s4;s5;s8s9;s1;s11;s11;s12;s13;s14s15;s3s7;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.337953 0.000000 6.034275 3.404767 0.000000 3.756771 2.503240 3.529084 0.000000 1.409843 4.363265 5.143472 2.437856 0.000000 2.487093 3.033423 3.921933 1.416432 1.411761 0.000000 5.028902 1.478020 2.673137 1.529780 3.836783 2.542625 0.000000 4.228661 3.623414 4.544746 1.413637 2.822449 2.458379 2.551172 0.000000 2.389092 5.097629 5.897555 2.826666 1.416405 2.459681 4.356271 2.451275 0.000000 3.689208 4.791108 5.640158 2.444241 2.439531 2.832691 3.848801 1.415254 1.408532 0.000000 1.424364 5.548807 5.857184 4.389412 2.471863 2.988984 5.383626 5.174681 3.684896 4.883732 0.000000 2.487553 5.546909 5.042473 4.432376 3.040630 3.169883 5.216657 5.335165 4.248581 5.253164 1.413675 0.000000 2.404599 6.351576 6.968147 5.545663 3.635161 4.132094 6.448291 6.365481 4.786506 6.040615 1.410920 2.462644 0.000000 3.757515 6.340873 5.544960 5.619047 4.421397 4.394585 6.167946 6.637566 5.658775 6.647992 2.433382 1.412701 2.829604 0.000000 3.704893 7.056906 7.333683 6.531136 4.848883 5.131272 7.237540 7.488092 6.071358 7.283622 2.434300 2.834027 1.412525 2.446044 0.000000 4.235995 7.052718 6.701037 6.565904 5.170362 5.242972 7.116454 7.609590 6.441309 7.548756 2.815291 2.456056 2.453555 1.414582 1.414848 0.000000 5.450628 2.361276 1.191796 2.492358 4.415653 3.106747 1.481659 3.558528 5.104713 4.751438 5.491347 4.945069 6.605013 5.674223 7.162823 6.754150 0.000000 2.768357 2.845532 3.652964 2.178723 2.187879 1.094547 2.735996 3.446467 3.455991 3.927122 2.745414 2.768014 3.732884 3.756750 4.515426 4.527998 2.989958 0.000000 5.892736 2.134440 3.182489 2.161285 4.598169 3.447827 1.111454 2.602963 4.832536 4.015031 6.383259 6.231131 7.478657 7.221241 8.319153 8.206928 2.102418 3.805197 0.000000 5.324505 3.891563 4.759522 2.181677 3.918547 3.451096 2.758790 1.096123 3.443865 2.183282 6.252189 6.339718 7.444603 7.604627 8.544320 8.618552 3.778641 4.350205 2.342790 0.000000 2.569132 6.152589 6.902278 3.920275 2.167371 3.439185 5.449792 3.452720 1.093906 2.191102 3.930298 4.636329 4.886448 6.014995 6.208389 6.691746 6.163317 4.345711 5.910225 4.361781 0.000000 4.556743 5.708090 6.518543 3.437480 3.431279 3.927581 4.728289 2.179315 2.169035 1.094895 5.822484 6.218726 6.947566 7.622866 8.225265 8.524619 5.647604 5.022000 4.698772 2.513990 2.524076 0.000000 2.751374 5.281478 4.347998 3.892142 2.838166 2.850479 4.683212 4.708513 3.883767 4.699723 2.186380 1.094576 3.454598 2.181156 3.928490 3.448226 4.303224 2.669978 5.616655 5.648578 4.378820 5.637870 0.000000 2.590231 6.671814 7.715954 5.871633 3.854209 4.506903 6.855742 6.566024 4.837408 6.120300 2.166081 3.443356 1.094092 3.923401 2.194840 3.455019 7.219619 4.245983 7.835174 7.642136 4.808838 6.953668 4.344159 0.000000 4.649299 6.666524 5.303880 6.012643 5.124671 4.944619 6.398846 7.047675 6.308089 7.170304 3.424534 2.169144 3.924856 1.095267 3.440875 2.181392 5.661067 4.297318 7.412363 7.937144 6.721564 8.132470 2.500557 5.018589 0.000000 4.574321 7.841293 8.311565 7.473630 5.771835 6.076712 8.150584 8.428265 6.957578 8.195637 3.426202 3.929431 2.171921 3.440651 1.095414 2.181236 8.125052 5.442546 9.234325 9.485973 7.028365 9.117340 5.023868 2.526646 4.349504 0.000000 5.330663 7.832494 7.298635 7.526044 6.247277 6.242496 7.956898 8.618221 7.525025 8.610618 3.910250 3.446890 3.445332 2.180885 2.181491 1.094966 7.475091 5.459419 9.052174 9.603195 7.776655 9.592877 4.351374 4.363446 2.515295 2.515398 0.000000 5.191392 0.992620 4.319540 2.571457 4.222885 3.071044 2.013999 3.485495 4.840985 4.529956 5.580669 5.821434 6.297835 6.713770 7.133906 7.321835 3.213256 3.055574 2.488773 3.777043 5.847890 5.395596 5.638853 6.455988 7.173291 7.860500 8.159911 0.000000 0.6767630 0.3031631 0.2387255 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= 191 191 191 191 191 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 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= 7750 NPrTT= 40293 LenC2= 6995 LenP2D= 23347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.97D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 191 191 191 191 191 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -744.000265394862 -744.031922521407 -0.031657126545 -744.163714966499 -0.131792445092 -743.772536307462 0.391178659038 -744.218131026791 -0.445594719329 -744.251871098714 -0.033740071923 -744.252600854714 -0.000729756000 -744.252727956419 -0.000127101705 -744.252734736296 -0.000006779877 -744.252674845992 0.000059890304 -744.252673866774 0.000000979218 -744.252675230808 -0.000001364034 -744.252675268603 -0.000000037795 -744.252675338589 -0.000000069986 -744.252675341229 -0.000000002640 -744.252675341401 -0.000000000173 -744.252675341398 0.000000000003 -744.252675341396 0.000000000002 -744.252675341 18 7.417171626398e+02 -3.913235050891e+03 1.337878469951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175379742. IVT= 132654 IEndB= 132654 NGot= 2818572288 MDV= 2646786979 LenX= 2646786979 LenY= 2646749674 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.45294770e-01 1.43156191e+00 -2.08980834e-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 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.017036225 0.030425320 0.016868620 -0.007016990 -0.027708592 0.022099409 -0.031907636 -0.052549042 -0.032181959 -0.001749551 0.002951747 -0.010960369 0.019938782 -0.006325744 -0.005387463 -0.000652119 -0.009841151 0.007776683 0.008554064 -0.004095462 -0.007441663 0.012916831 0.002282408 -0.005324007 -0.003166724 0.017161004 -0.003319513 0.003388320 0.006717255 -0.000638339 0.001783913 -0.001417141 0.001233017 0.000217118 -0.007013165 -0.023269401 -0.008624713 0.002731732 0.018424828 -0.000212271 -0.003286695 -0.008754490 -0.007780370 -0.002483926 0.005275334 -0.010039012 -0.011441901 -0.002761156 0.031056992 0.049319186 0.035391254 -0.004132082 -0.004021706 0.000609853 0.006476617 0.001180653 -0.012484736 0.006147348 -0.003067010 -0.001871643 -0.005152786 0.003665286 -0.000148561 0.002415537 0.004646928 -0.002500666 0.005824341 0.003411812 -0.001108758 0.002535060 0.004049999 0.004549110 0.000653526 -0.002202915 -0.005645932 -0.003837523 -0.001518115 0.004647557 -0.003902202 -0.004862096 -0.001334456 0.003301756 0.013291331 0.008257448 0.052549042 0.013803393 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -744.271081144915 -744.271255249626 -0.000174104711 -744.271254848437 0.000000401188 -744.271256260862 -0.000001412425 -744.271362069883 -0.000105809021 -744.271360914178 0.000001155705 -744.271362395730 -0.000001481552 -744.271362423126 -0.000000027396 -744.271362465384 -0.000000042258 -744.271362466547 -0.000000001164 -744.271362466670 -0.000000000123 -744.271362466664 0.000000000006 -744.271362467 12 7.405302871292e+02 -3.855067099158e+03 1.309546480654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175379742. IVT= 132654 IEndB= 132654 NGot= 2818572288 MDV= 2646786979 LenX= 2646786979 LenY= 2646749674 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= 18528 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 -18.814034 -18.788758 -14.025644 -10.012997 -9.987803 -9.976774 -9.956553 -9.945614 -9.930366 -9.928113 -9.927386 -9.925958 -9.917825 -9.917644 -9.917182 -9.915658 -9.912688 -0.995182 -0.959219 -0.845073 -0.805608 -0.784709 -0.733771 -0.705868 -0.687776 -0.680930 -0.663446 -0.592637 -0.573543 -0.558404 -0.540975 -0.507819 -0.494213 -0.476638 -0.467296 -0.449455 -0.433904 -0.426575 -0.419370 -0.405216 -0.403145 -0.387175 -0.369713 -0.363221 -0.350167 -0.343266 -0.333637 -0.326525 -0.321937 -0.309602 -0.308659 -0.305642 -0.299873 -0.298505 -0.257145 -0.243375 -0.239619 -0.236219 -0.205820 -0.075958 -0.059418 -0.047303 -0.038003 -0.029181 -0.013140 0.050315 0.055000 0.067711 0.077500 0.084630 0.093865 0.104768 0.117561 0.120025 0.128234 0.130714 0.134772 0.143037 0.143960 0.150474 0.152878 0.184674 0.187446 0.197850 0.204232 0.213049 0.224574 0.230251 0.252242 0.253209 0.258869 0.271373 0.276169 0.282450 0.291145 0.303134 0.306880 0.312628 0.329551 0.331113 0.336401 0.340050 0.351419 0.354827 0.357978 0.362181 0.362914 0.367987 0.378222 0.387315 0.393468 0.396417 0.400547 0.407759 0.411236 0.416323 0.426541 0.433301 0.437236 0.451181 0.476731 0.482904 0.493936 0.509353 0.511952 0.525024 0.529964 0.578428 0.592628 0.597346 0.606840 0.613762 0.617878 0.625369 0.626339 0.637868 0.644084 0.656466 0.664133 0.704368 0.720350 0.752319 0.763400 0.782580 0.793489 0.836990 0.874441 0.889280 0.895736 0.904364 0.910233 0.930438 0.938080 0.949316 0.960780 0.999089 1.008743 1.029933 1.041360 1.064548 1.092144 1.098980 1.132387 1.165795 1.170848 1.214319 1.237266 1.277870 1.299996 1.304337 1.357757 1.453405 1.476477 1.667689 1.799153 22.253883 22.291239 22.484137 22.508825 22.516264 22.547407 22.553276 22.602590 22.619830 22.633376 22.656336 22.681838 22.757745 22.759361 31.474226 41.478362 41.566402 29.115357 29.118097 22.047857 15.959218 15.956778 15.957102 15.948663 15.954987 15.955800 15.954868 15.953098 15.954427 15.956131 15.955944 15.954863 15.954717 15.956243 2.550373 2.496525 2.245454 1.563074 1.552133 1.704206 1.696856 1.621371 1.693719 1.739366 1.654797 1.514285 1.515952 1.520237 1.362509 1.327883 1.812559 1.168513 1.354678 1.481839 1.460559 1.430198 1.229587 1.287569 1.190126 1.346720 1.488320 1.353117 1.481993 1.525145 1.509347 1.744466 1.648590 1.774613 1.557718 1.532943 1.785535 1.708547 1.568292 1.547779 1.177100 1.686401 1.551585 1.505724 1.406852 1.613700 1.790255 1.850869 1.495902 2.202183 1.716583 1.633354 1.614198 1.611213 1.378317 1.386847 1.480262 1.355883 1.532926 1.224596 1.404684 1.475953 1.416630 1.659111 1.455577 2.427784 1.402886 1.476669 0.914788 1.209361 1.323072 1.273171 1.179298 1.311371 1.355751 1.658930 1.385715 1.462275 1.553641 1.419957 1.412865 1.775473 1.485163 1.680470 1.789534 1.715372 1.710168 1.599037 1.688443 1.544108 1.744916 1.760789 1.718082 1.968641 1.832872 1.907999 1.792809 1.769470 1.786551 2.112734 1.745616 2.115071 1.624980 1.747982 1.988004 1.732426 1.908871 2.020007 2.100110 2.173897 2.208844 2.032549 3.250476 2.516955 2.850158 2.481219 2.158306 1.945373 1.903734 1.850919 2.226303 2.066483 2.892851 2.573027 2.506073 2.411741 2.750033 2.976133 3.429171 2.799580 2.864635 2.808406 2.932578 2.912330 3.116752 2.950804 2.860877 3.064381 2.918468 2.938557 2.964188 3.061653 3.097268 2.703568 2.676490 2.685324 2.568863 2.780012 2.886530 2.672094 2.816693 2.915552 3.731125 2.940867 2.999108 2.909369 4.750358 5.504556 57.409429 57.408232 57.415733 57.407148 57.406258 57.405957 57.406573 57.385764 57.392745 57.392629 57.395748 57.401674 57.382708 57.383138 80.061235 105.850018 105.840023 7.405302871292D+02 PT3083.700S 2017-08-31T14:40:40.000+02:00 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 C C H H H H H H H H H H H -0.282572 -0.413002 0.031201 0.458041 0.326254 -0.490333 -0.250003 -0.483387 -0.390902 -0.182690 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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 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 -18.81403 -18.78876 -14.02564 -10.01300 -9.98780 -9.97677 -9.95655 -9.94561 -9.93037 -9.92811 -9.92739 -9.92596 -9.91782 -9.91764 -9.91718 -9.91566 -9.91269 -0.99518 -0.95922 -0.84507 -0.80561 -0.78471 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6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13226 0.85941 0.93923 0.90893 0.98680 1.16434 1.29922 0.19582 0.35792 0.46544 1.13241 0.85938 0.95142 0.92569 1.34487 1.13703 0.93949 0.52501 0.39064 0.21750 1.16047 0.82959 0.95725 0.75052 0.84350 0.92517 0.93133 0.21576 0.19191 0.19094 1.17439 0.81399 0.75424 0.39743 0.90725 0.88253 0.79818 -0.24047 -0.14825 0.22801 1.17447 0.81400 0.77604 0.30784 0.75506 0.95925 0.81485 -0.02497 -0.09440 0.16474 1.17430 0.81398 0.74551 0.56340 0.91433 0.93046 0.79610 0.09647 0.19939 0.24530 1.17439 0.81400 0.73885 0.65599 0.96178 0.87254 0.74167 0.16262 0.08508 0.02866 1.17437 0.81408 0.74886 0.57048 0.93315 0.90337 0.78277 0.20804 0.08406 0.24101 1.17436 0.81408 0.75125 0.56950 0.92020 0.92463 0.77803 0.06609 0.16518 0.22795 1.17442 0.81415 0.75713 0.51786 0.91563 0.92797 0.76097 -0.00813 0.08675 0.23559 1.17447 0.81403 0.77513 0.32025 0.82424 0.79045 0.91271 0.00923 0.05048 -0.01882 1.17434 0.81412 0.75116 0.52529 0.90189 0.86169 0.86621 0.16770 0.12433 0.16981 1.17436 0.81411 0.75146 0.54938 0.87043 0.87987 0.87389 0.09124 0.18154 0.19876 1.17443 0.81415 0.75717 0.52588 0.86310 0.86007 0.87641 0.02327 0.16108 0.14666 1.17443 0.81417 0.75771 0.51678 0.88244 0.84769 0.87027 0.14517 0.06028 0.12422 1.17441 0.81419 0.75445 0.53245 0.88323 0.86657 0.85679 0.14126 0.15851 0.06531 1.17465 0.81376 0.78869 0.32051 0.79104 0.85092 0.86298 0.20770 0.15033 0.17112 0.50821 0.18612 0.50883 0.25646 0.51456 0.24528 0.51058 0.22481 0.51487 0.24897 0.51209 0.21943 0.51150 0.23142 0.51479 0.25017 0.51537 0.25328 0.51513 0.25215 0.48438 0.16155 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 C C H H H H H H H H H H H -0.309378 -0.423431 0.003564 0.432695 0.353126 -0.479243 -0.235582 -0.460197 -0.391282 -0.182333 0.347825 -0.356539 -0.385043 -0.202215 -0.193156 -0.247168 -0.131701 0.305667 0.234719 0.240163 0.264617 0.236159 0.268480 0.257078 0.235039 0.231347 0.232716 0.354073 0.00000 2.19349114e-01 1.41292951e+00 6.28637084e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5575 3.5913 1.5978 3.9701 -80.7163 -108.2666 -98.9058 15.5246 1.0360 -2.9195 15.2466 -12.3037 -2.9429 15.5246 1.0360 -2.9195 9.5743 67.6183 40.9079 -30.8951 2.9493 30.6993 -16.1999 11.6601 8.2313 -20.1634 -3681.6277 -1681.9947 -480.3302 145.1124 -10.4842 152.9862 -130.8947 133.1602 -71.4093 -971.0636 -748.2108 -413.2521 -14.8232 46.5124 21.9910 0 -744.2713625 9.181E-9 7.451E-5 11.3354858,-9.1474944,-2.1879914,11.5421667,0.7702266,-2.1706046 C01 [X(C14H11N1O2)] 0.2193491 1.4129295 0.6286371 @ -0.000179782 0.000238216 0.000047862 -0.000001904 0.000029717 -0.000014404 0.000039691 0.000087590 0.000076315 -0.000137151 -0.000049060 0.000029303 0.000373576 -0.000002067 -0.000038687 0.000074737 -0.000053833 0.000005989 0.000037590 0.000033051 -0.000011042 -0.000018462 0.000104272 -0.000007294 -0.000120537 -0.000032689 0.000034477 0.000067215 -0.000066695 0.000013706 -0.000180770 -0.000182118 0.000055493 -0.000063763 -0.000080122 -0.000068089 0.000090158 0.000038649 -0.000031968 0.000083141 0.000050290 -0.000009655 -0.000014754 -0.000090100 -0.000068943 -0.000001497 0.000053858 0.000070188 -0.000020471 -0.000065169 -0.000093619 -0.000011284 0.000027156 -0.000026790 -0.000021526 0.000002158 0.000007998 -0.000017064 -0.000002086 0.000017177 0.000001027 -0.000016377 0.000010122 -0.000015664 0.000003259 0.000017333 0.000017077 0.000029889 0.000033522 -0.000002261 -0.000032180 -0.000007980 -0.000011489 0.000003216 0.000002615 0.000008948 -0.000017036 -0.000011986 0.000014641 0.000000530 -0.000023765 0.000010578 -0.000012319 -0.000007878 214.1552999999999 AuxInfo=1/0/N:16,14,15,10,8,12,13,9,6,17,4,11,5,7,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,15.1/rA:28OON1C3C3C3CC3C3C3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;s1;s4s5;s2s4;s4;s5;s8s9;s1;s11;s11;s12;s13;s14s15;s3s7;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000156232 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:16,14,15,10,8,12,13,9,6,17,4,11,5,7,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,15.1/rA:28OON1C3C3C3CC3C3C3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;s1;s4s5;s2s4;s4;s5;s8s9;s1;s11;s11;s12;s13;s14s15;s3s7;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21918.inp" -scrdir="/scratch/" chk=000156232-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 000156232 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 12 12 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000371 0.000080 0.071988 0.022789 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.849852e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1060.7189814361 192 452 192 59 59 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 0 214.1552999999999 AuxInfo=1/0/N:16,14,15,10,8,12,13,9,6,17,4,11,5,7,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,15.1/rA:28OON1C3C3C3CC3C3C3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;s1;s4s5;s2s4;s4;s5;s8s9;s1;s11;s11;s12;s13;s14s15;s3s7;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.337953 0.000000 6.034275 3.404768 0.000000 3.756772 2.503240 3.529083 0.000000 1.409843 4.363264 5.143471 2.437856 0.000000 2.487093 3.033423 3.921933 1.416433 1.411760 0.000000 5.028902 1.478020 2.673137 1.529779 3.836782 2.542626 0.000000 4.228661 3.623414 4.544746 1.413637 2.822449 2.458379 2.551172 0.000000 2.389091 5.097628 5.897555 2.826666 1.416405 2.459681 4.356271 2.451275 0.000000 3.689207 4.791107 5.640157 2.444240 2.439530 2.832690 3.848800 1.415253 1.408532 0.000000 1.424365 5.548807 5.857184 4.389413 2.471863 2.988985 5.383626 5.174681 3.684896 4.883732 0.000000 2.487553 5.546909 5.042473 4.432376 3.040629 3.169883 5.216658 5.335165 4.248581 5.253164 1.413674 0.000000 2.404599 6.351575 6.968147 5.545663 3.635161 4.132093 6.448291 6.365481 4.786506 6.040615 1.410920 2.462644 0.000000 3.757516 6.340874 5.544960 5.619048 4.421397 4.394586 6.167946 6.637566 5.658775 6.647992 2.433382 1.412702 2.829605 0.000000 3.704893 7.056905 7.333682 6.531136 4.848883 5.131272 7.237540 7.488092 6.071358 7.283622 2.434300 2.834027 1.412526 2.446044 0.000000 4.235996 7.052718 6.701038 6.565904 5.170362 5.242973 7.116455 7.609590 6.441309 7.548756 2.815290 2.456057 2.453555 1.414582 1.414848 0.000000 5.450628 2.361276 1.191796 2.492358 4.415652 3.106747 1.481659 3.558528 5.104713 4.751437 5.491347 4.945068 6.605013 5.674223 7.162823 6.754151 0.000000 2.768357 2.845532 3.652963 2.178723 2.187878 1.094547 2.735996 3.446468 3.455991 3.927121 2.745414 2.768014 3.732884 3.756750 4.515426 4.527998 2.989958 0.000000 5.892736 2.134440 3.182488 2.161284 4.598169 3.447827 1.111454 2.602964 4.832537 4.015031 6.383259 6.231131 7.478657 7.221241 8.319153 8.206928 2.102418 3.805197 0.000000 5.324505 3.891563 4.759522 2.181677 3.918546 3.451096 2.758789 1.096122 3.443865 2.183281 6.252189 6.339718 7.444602 7.604627 8.544320 8.618552 3.778641 4.350205 2.342791 0.000000 2.569132 6.152589 6.902278 3.920275 2.167371 3.439185 5.449792 3.452720 1.093906 2.191102 3.930299 4.636329 4.886448 6.014995 6.208389 6.691746 6.163317 4.345711 5.910225 4.361781 0.000000 4.556743 5.708089 6.518542 3.437479 3.431280 3.927581 4.728288 2.179314 2.169035 1.094896 5.822485 6.218725 6.947566 7.622866 8.225265 8.524619 5.647603 5.022000 4.698772 2.513989 2.524076 0.000000 2.751374 5.281478 4.347998 3.892142 2.838166 2.850479 4.683213 4.708514 3.883766 4.699723 2.186380 1.094576 3.454598 2.181156 3.928490 3.448227 4.303224 2.669978 5.616655 5.648578 4.378820 5.637870 0.000000 2.590231 6.671814 7.715953 5.871633 3.854209 4.506903 6.855742 6.566023 4.837408 6.120299 2.166082 3.443356 1.094092 3.923402 2.194840 3.455019 7.219619 4.245983 7.835174 7.642136 4.808838 6.953668 4.344159 0.000000 4.649299 6.666524 5.303880 6.012643 5.124670 4.944619 6.398846 7.047675 6.308089 7.170303 3.424533 2.169144 3.924856 1.095267 3.440874 2.181392 5.661067 4.297317 7.412363 7.937144 6.721564 8.132470 2.500557 5.018589 0.000000 4.574322 7.841293 8.311565 7.473631 5.771835 6.076712 8.150584 8.428266 6.957578 8.195637 3.426203 3.929431 2.171922 3.440652 1.095415 2.181236 8.125053 5.442546 9.234325 9.485973 7.028365 9.117341 5.023868 2.526647 4.349505 0.000000 5.330663 7.832494 7.298634 7.526044 6.247276 6.242496 7.956899 8.618221 7.525024 8.610618 3.910249 3.446890 3.445332 2.180884 2.181490 1.094966 7.475091 5.459419 9.052174 9.603195 7.776655 9.592877 4.351374 4.363446 2.515295 2.515397 0.000000 5.191392 0.992619 4.319540 2.571457 4.222885 3.071044 2.013999 3.485495 4.840985 4.529956 5.580670 5.821434 6.297835 6.713770 7.133906 7.321836 3.213256 3.055575 2.488773 3.777043 5.847890 5.395595 5.638853 6.455988 7.173291 7.860501 8.159911 0.000000 C14H11NO2 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 0 214.1552999999999 AuxInfo=1/0/N:16,14,15,10,8,12,13,9,6,17,4,11,5,7,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,15.1/rA:28OON1C3C3C3CC3C3C3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;s1;s4s5;s2s4;s4;s5;s8s9;s1;s11;s11;s12;s13;s14s15;s3s7;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6767631 0.3031631 0.2387255 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= 7750 NPrTT= 40293 LenC2= 6995 LenP2D= 23347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.97D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 190 191 191 191 191 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -744.035716075616 -744.041656408124 -0.005940332508 -744.175479980253 -0.133823572129 -743.809052580850 0.366427399403 -744.242264726772 -0.433212145921 -744.270302287515 -0.028037560743 -744.271212702437 -0.000910414921 -744.271373706933 -0.000161004496 -744.271384857591 -0.000011150659 -744.271290914486 0.000093943106 -744.271288587999 0.000002326487 -744.271291696867 -0.000003108869 -744.271291685469 0.000000011399 -744.271291819421 -0.000000133952 -744.271291824270 -0.000000004849 -744.271291824465 -0.000000000195 -744.271291824479 -0.000000000014 -744.271291824505 -0.000000000025 -744.271291825 18 7.405306444044e+02 -3.855067636072e+03 1.309546718407e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 402653184 MDV= 230868711 LenX= 230868711 LenY= 230831406 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= 18528 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255482. 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= 18528 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= 9.02D-15 1.15D-09 XBig12= 3.77D+02 1.05D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.02D-15 1.15D-09 XBig12= 1.09D+02 1.68D+00. 84 vectors produced by pass 2 Test12= 9.02D-15 1.15D-09 XBig12= 5.97D-01 5.91D-02. 84 vectors produced by pass 3 Test12= 9.02D-15 1.15D-09 XBig12= 4.13D-04 1.54D-03. 68 vectors produced by pass 4 Test12= 9.02D-15 1.15D-09 XBig12= 6.70D-08 3.05D-05. 10 vectors produced by pass 5 Test12= 9.02D-15 1.15D-09 XBig12= 7.95D-12 3.29D-07. 3 vectors produced by pass 6 Test12= 9.02D-15 1.15D-09 XBig12= 1.34D-15 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 417 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.388 22.646 166.787 -16.380 9.379 108.104 349.650 45.836 335.400 -39.801 30.529 206.793 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1612.400S 2017-08-31T14:47:38.000+02:00 -18.81404 -18.78876 -14.02564 -10.01300 -9.98780 -9.97676 -9.95655 -9.94560 -9.93037 -9.92811 -9.92739 -9.92596 -9.91782 -9.91763 -9.91717 -9.91565 -9.91268 -0.99518 -0.95922 -0.84507 -0.80560 -0.78469 -0.73377 -0.70587 -0.68778 -0.68093 -0.66345 -0.59264 -0.57354 -0.55840 -0.54097 -0.50781 -0.49421 -0.47664 -0.46729 -0.44945 -0.43390 -0.42657 -0.41937 -0.40522 -0.40314 -0.38718 -0.36971 -0.36322 -0.35016 -0.34326 -0.33363 -0.32652 -0.32194 -0.30960 -0.30866 -0.30564 -0.29987 -0.29850 -0.25714 -0.24338 -0.23962 -0.23622 -0.20582 -0.07595 -0.05942 -0.04730 -0.03800 -0.02918 -0.01314 0.05032 0.05502 0.06771 0.07750 0.08463 0.09387 0.10478 0.11756 0.12002 0.12824 0.13072 0.13478 0.14304 0.14396 0.15048 0.15288 0.18468 0.18745 0.19788 0.20423 0.21304 0.22458 0.23028 0.25225 0.25324 0.25887 0.27137 0.27618 0.28249 0.29116 0.30312 0.30690 0.31265 0.32955 0.33111 0.33643 0.34006 0.35143 0.35484 0.35798 0.36218 0.36294 0.36800 0.37826 0.38736 0.39353 0.39641 0.40054 0.40776 0.41126 0.41633 0.42656 0.43327 0.43726 0.45119 0.47674 0.48291 0.49392 0.50936 0.51197 0.52504 0.52997 0.57844 0.59265 0.59734 0.60689 0.61380 0.61787 0.62536 0.62639 0.63791 0.64403 0.65648 0.66412 0.70438 0.72037 0.75233 0.76341 0.78260 0.79352 0.83699 0.87445 0.88928 0.89572 0.90437 0.91024 0.93044 0.93808 0.94932 0.96080 0.99910 1.00875 1.02999 1.04135 1.06453 1.09215 1.09899 1.13241 1.16579 1.17086 1.21432 1.23726 1.27787 1.30001 1.30433 1.35776 1.45339 1.47648 1.66768 1.79917 22.25389 22.29125 22.48414 22.50883 22.51627 22.54741 22.55328 22.60259 22.61984 22.63338 22.65634 22.68184 22.75775 22.75937 31.47423 41.47836 41.56640 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 C C H H H H H H H H H H H -0.309415 -0.423435 0.003531 0.432744 0.353174 -0.479149 -0.235635 -0.460285 -0.391365 -0.182292 0.347962 -0.356505 -0.385149 -0.202256 -0.193101 -0.247196 -0.131644 0.305635 0.234716 0.240191 0.264640 0.236138 0.268439 0.257094 0.235046 0.231323 0.232728 0.354066 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 O O N C C C C C C C C C C C C C C -0.309415 -0.069369 0.003531 0.432744 0.353174 -0.173514 -0.000919 -0.220094 -0.126725 0.053846 0.347962 -0.088066 -0.128056 0.032790 0.038221 -0.014468 -0.131644 0.00000 1.92883172e-01 1.46455016e+00 5.07578561e-01 2.01388006e+02 2.26456049e+01 1.66787265e+02 -1.63804426e+01 9.37913092e+00 1.08104037e+02 -11.4402 -5.2459 -1.7160 -0.0002 0.0005 0.0006 22.2347 29.6922 41.0047 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 21.8753 29.6614 40.9226 55.8148 96.4205 137.6137 193.1201 213.1341 229.9317 250.6779 284.5526 304.6187 339.2020 380.3944 406.8689 411.2615 459.5123 480.2605 553.3041 562.1189 589.9811 610.9672 627.3340 638.7655 691.5733 696.9748 722.3820 764.4028 798.3711 817.3100 836.3592 891.1801 899.0736 912.7254 917.4753 947.9231 962.1972 971.0224 978.6831 986.2758 987.4218 990.6473 1019.4062 1078.2017 1084.2267 1135.9697 1166.7375 1173.0588 1174.2103 1191.3716 1209.6454 1234.4441 1265.0286 1304.4473 1312.3911 1353.4960 1381.6204 1393.4189 1437.7218 1443.5017 1469.7048 1476.8553 1594.0478 1596.1571 1603.4983 1613.0651 2205.7319 2960.3361 3131.5114 3134.3585 3143.3721 3153.4358 3156.3564 3158.5874 3166.4169 3175.5863 3175.9947 3549.2600 7.0087 5.0224 4.8955 5.5240 6.6100 5.6067 6.1172 4.6247 4.7395 1.1692 5.4805 5.3078 6.0370 5.0679 6.0169 3.1387 3.4664 3.4071 7.0697 7.6747 6.0871 6.4369 6.1534 6.6408 2.2875 2.2906 4.1569 1.6502 1.5425 6.0064 1.2689 1.7768 1.4345 1.8461 2.0054 3.8343 4.2558 1.3645 1.3468 5.9873 5.5071 1.3428 2.1025 1.5164 1.6262 1.8472 1.2599 1.1345 1.1753 1.8698 1.1256 2.4422 1.6198 1.3195 1.2961 1.5826 8.3545 7.8119 2.5518 2.4353 2.2901 2.5009 6.2086 6.5727 6.5946 6.5571 12.5950 1.0829 1.0884 1.0851 1.0890 1.0922 1.0930 1.0923 1.0965 1.0983 1.1006 1.0661 0.0020 0.0026 0.0048 0.0101 0.0362 0.0626 0.1344 0.1238 0.1476 0.0433 0.2615 0.2902 0.4092 0.4321 0.5869 0.3128 0.4312 0.4630 1.2752 1.4288 1.2484 1.4157 1.4268 1.5964 0.6446 0.6556 1.2781 0.5681 0.5793 2.3639 0.5230 0.8314 0.6832 0.9061 0.9946 2.0299 2.3215 0.7580 0.7600 3.4314 3.1636 0.7764 1.2873 1.0386 1.1263 1.4044 1.0105 0.9198 0.9548 1.5637 0.9704 2.1927 1.5273 1.3228 1.3153 1.7082 9.3961 8.9366 3.1078 2.9898 2.9145 3.2138 9.2949 9.8661 9.9903 10.0523 36.1038 5.5916 6.2884 6.2809 6.3397 6.3993 6.4157 6.4206 6.4772 6.5256 6.5410 7.9128 5.0649 0.5599 0.1902 3.8275 2.0790 0.3830 2.4218 0.8383 0.1319 189.4586 2.9659 1.7998 8.0040 6.1574 3.1079 0.3585 7.6874 16.9141 6.8653 0.4827 1.9668 0.5963 2.5768 8.5924 42.2043 21.1726 3.0633 100.9845 54.7740 35.8050 1.2316 23.2661 3.4559 5.3506 3.4220 78.6998 39.1418 0.0939 0.2476 1.7213 0.8602 0.7737 12.9963 11.1398 4.4688 4.8031 48.1409 28.5431 6.9711 65.8643 58.1964 252.0915 83.2206 1.5215 0.8747 45.8312 6.1628 14.2427 34.7409 30.8195 180.7012 16.7376 52.3828 95.1442 38.2114 3.1679 0.9844 28.5180 4.7676 1.5236 7.6286 19.5083 13.3598 8.7364 12.8410 11.0366 4.7166 14.2028 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.01 0.14 0.30 0.13 0.01 -0.35 -0.12 0.22 0.01 0.00 -0.06 0.00 0.00 0.07 0.02 0.00 0.01 0.04 0.01 -0.09 -0.01 0.02 -0.07 -0.02 0.02 0.06 -0.03 0.02 -0.01 0.01 -0.01 0.03 0.03 0.07 -0.05 0.00 -0.09 0.02 0.04 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