Gaussian 09 GINC-KIMIK2031 CBGUSER 000200725 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.5172609999999 0 1 AuxInfo=1/0/N:9,10,12,7,8,11,14,13,1,6,5,3,4,2/E:(1,2)(4,5)/CRV:7.3,8.3,11.1,14.4/rA:31ClP4OOO1NCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s7;s8;s3;s11;s4;s1s13;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23165.inp" -scrdir="/scratch/" chk=000200725.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000200725 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 35 31 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 2 3 4 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 3 4 5 6 11 13 7 8 9 15 16 10 17 18 19 20 21 22 23 24 12 25 26 27 28 29 14 30 31 1.7175 1.6349 1.6977 1.4733 1.7286 1.4496 1.3831 1.4963 1.493 1.5292 1.1238 1.1145 1.5289 1.1178 1.1156 1.0967 1.0973 1.0954 1.0951 1.102 1.0964 1.517 1.1065 1.1116 1.0959 1.1006 1.1045 1.3398 1.0927 1.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 3 3 3 4 4 5 2 2 2 2 7 6 6 6 9 9 15 6 6 6 10 10 17 7 7 7 19 19 20 8 8 8 22 22 23 3 3 3 12 12 25 11 11 11 27 27 28 4 4 14 1 1 13 2 2 2 2 2 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 4 5 6 5 6 6 11 13 7 8 8 9 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 14 30 30 13 31 31 101.7722 111.3556 107.647 113.5122 101.0152 119.6633 121.2004 115.5395 116.4755 114.1469 115.0968 109.7332 110.0708 111.8451 109.0025 109.8624 106.2401 115.5579 108.0703 107.411 109.8634 109.6713 105.7963 111.8371 111.4719 111.0236 106.7466 107.6046 107.9364 112.588 112.0334 110.8172 107.5591 107.2356 106.2752 111.8297 110.0301 100.1039 113.0462 111.8149 109.2643 111.381 111.2134 112.5355 107.4235 107.5463 106.4551 115.1965 118.1472 126.6393 119.6384 115.2545 125.1058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 4 5 6 3 5 6 3 3 4 4 5 5 2 2 2 2 2 2 2 2 8 8 8 2 2 2 7 7 7 6 6 6 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 3 3 3 25 25 25 26 26 26 4 4 30 30 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 3 3 3 4 4 4 6 6 6 6 6 6 11 11 11 13 13 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 11 11 11 13 13 13 7 8 7 8 7 8 12 25 26 14 30 9 15 16 9 15 16 10 17 18 10 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 27 28 29 27 28 29 27 28 29 1 31 1 31 69.3951 -169.3366 -36.3352 93.6868 -26.0706 -155.4557 91.5273 -130.5231 -14.7352 123.2144 -140.0868 -2.1372 -70.8226 55.6827 170.6224 -169.6276 11.7753 -145.6956 -25.7386 92.1174 76.7501 -163.2928 -45.4368 -65.5138 58.0045 171.7333 73.0304 -163.4513 -49.7225 -66.5536 52.8648 173.2429 172.8402 -67.7414 52.6367 56.8066 176.225 -63.3969 -48.7302 72.6599 -168.8297 -171.3011 -49.911 68.5993 72.8164 -165.7935 -47.2831 -164.3786 -44.5835 74.7591 70.7744 -169.4305 -50.088 -53.0386 66.7565 -173.901 -178.4047 1.1499 0.0537 179.6083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 38569 LenC2= 7317 LenP2D= 23247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.90D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00376 0.00390 0.00444 0.00543 0.00822 0.00853 0.01121 0.01797 0.01965 0.02510 0.02616 0.02886 0.02901 0.03987 0.04742 0.05147 0.05294 0.05388 0.05459 0.05496 0.05616 0.05681 0.05720 0.05781 0.05800 0.08933 0.09500 0.09668 0.11898 0.11940 0.12903 0.13001 0.13970 0.14625 0.15226 0.15517 0.15960 0.15994 0.16001 0.16004 0.16011 0.16049 0.16075 0.16160 0.16181 0.18261 0.21154 0.21510 0.21872 0.22156 0.22560 0.23111 0.24152 0.24711 0.25402 0.29111 0.29515 0.29888 0.30474 0.30929 0.31783 0.31932 0.32149 0.32255 0.32442 0.32590 0.33005 0.33332 0.33480 0.33613 0.33739 0.33996 0.34082 0.34130 0.34161 0.34243 0.34489 0.34599 0.35157 0.35480 0.36863 0.40932 0.45867 0.49830 0.57977 0.70495 RFO step: Lambda=-5.56830805D-07. 1 2 3 0.00191709 0.00000220 0.00000000 0.00000109 0.00000069 0.00000069 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 3.42586 3.27564 3.36101 2.99748 3.26058 2.81098 2.66611 2.81388 2.82141 2.91176 2.08294 2.09594 2.91457 2.08752 2.08972 2.08660 2.08783 2.08888 2.08786 2.08567 2.08926 2.89540 2.09405 2.08452 2.09106 2.08459 2.08618 2.55199 2.07374 2.05954 1.79765 1.91209 1.92988 2.00393 1.74501 2.05425 2.13468 2.06003 2.14237 2.02451 2.07061 1.96768 1.88800 1.91548 1.91936 1.91677 1.85284 1.98545 1.88347 1.88539 1.90548 1.93150 1.86841 1.95590 1.94131 1.91083 1.88822 1.87552 1.88975 1.95475 1.92863 1.91488 1.89719 1.87784 1.88870 1.95483 1.90774 1.79909 1.95645 1.94195 1.89670 1.91557 1.92684 1.94921 1.89037 1.89294 1.88753 2.08064 2.03944 2.16263 2.10481 1.98862 2.18957 1.31242 -2.83060 -0.53869 1.47554 -0.60184 -2.81788 1.57338 -1.89330 -0.31259 2.50391 -2.49444 0.32206 -1.53291 0.64615 2.66108 -2.85072 0.32255 -2.42309 -0.29679 1.71750 1.05172 -3.10516 -1.09087 -1.71477 0.40225 2.41674 1.11576 -3.05040 -1.03591 -1.11978 0.99641 3.08418 3.05492 -1.11207 0.97570 1.02208 3.13828 -1.05714 -1.05418 1.06377 -3.13827 3.12429 -1.04094 1.04021 1.07212 -3.09311 -1.01196 -3.02889 -0.94635 1.15436 1.10245 -3.09819 -0.99748 -1.02552 1.05701 -3.12546 -3.08869 0.03066 0.01885 3.13820 0.00004 -0.00013 0.00008 -0.00008 0.00000 0.00016 -0.00003 -0.00008 0.00008 -0.00007 0.00004 -0.00003 0.00002 -0.00003 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00004 -0.00004 0.00001 0.00000 0.00000 0.00005 -0.00012 -0.00004 0.00009 0.00001 -0.00026 -0.00007 -0.00004 0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00006 0.00001 -0.00007 -0.00004 0.00004 -0.00001 0.00004 -0.00001 -0.00006 0.00000 0.00000 0.00003 0.00001 -0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00006 -0.00006 -0.00005 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00006 -0.00002 -0.00004 -0.00001 0.00000 0.00002 0.00004 0.00002 -0.00002 -0.00002 -0.00006 -0.00012 0.00000 0.00000 -0.00001 -0.00001 -0.00004 -0.00004 0.00001 0.00004 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00006 0.00003 0.00018 0.00006 -0.00019 0.00008 -0.00003 -0.00010 0.00006 -0.00002 0.00006 0.00001 -0.00006 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00008 0.00003 0.00013 0.00001 -0.00003 -0.00007 -0.00028 -0.00015 -0.00001 0.00009 0.00010 0.00001 0.00003 -0.00008 0.00009 -0.00005 -0.00001 0.00000 0.00010 0.00001 -0.00008 -0.00002 -0.00002 -0.00004 0.00008 -0.00005 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00005 0.00000 -0.00001 0.00005 0.00006 -0.00015 0.00001 0.00006 -0.00004 0.00004 0.00000 -0.00011 0.00000 0.00004 0.00002 0.00000 0.00002 -0.00002 -0.00009 -0.00007 0.00016 -0.00050 -0.00052 -0.00048 0.00072 0.00072 0.00082 -0.00064 0.00009 -0.00058 0.00015 -0.00053 0.00020 0.00004 0.00013 0.00004 -0.00045 -0.00045 0.00052 0.00067 0.00064 -0.00022 -0.00008 -0.00011 0.00039 0.00037 0.00041 0.00107 0.00105 0.00109 0.00037 0.00039 0.00041 0.00026 0.00028 0.00030 0.00024 0.00026 0.00028 -0.00029 -0.00026 -0.00028 -0.00037 -0.00033 -0.00036 -0.00029 -0.00025 -0.00028 -0.00037 -0.00034 -0.00038 -0.00048 -0.00046 -0.00050 -0.00048 -0.00046 -0.00050 0.00002 -0.00003 0.00001 -0.00003 -0.00008 -0.00032 -0.00008 -0.00005 0.00024 0.00030 -0.00003 -0.00007 0.00005 -0.00019 0.00004 -0.00008 0.00006 -0.00004 0.00004 0.00002 -0.00001 0.00000 -0.00002 0.00007 -0.00001 -0.00001 0.00003 -0.00003 -0.00004 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00006 0.00002 -0.00050 -0.00017 0.00044 0.00015 -0.00046 -0.00013 -0.00009 -0.00021 -0.00019 -0.00031 0.00001 -0.00001 0.00002 0.00005 0.00027 0.00014 0.00007 -0.00033 -0.00005 0.00029 -0.00015 0.00022 -0.00005 -0.00024 0.00010 -0.00009 0.00005 0.00012 -0.00014 0.00016 -0.00004 0.00010 -0.00022 -0.00002 -0.00032 -0.00032 0.00031 0.00010 0.00019 0.00006 -0.00004 0.00008 0.00003 -0.00004 -0.00009 0.00011 -0.00002 -0.00011 -0.00007 -0.00001 0.00007 0.00081 0.00065 0.00047 -0.00381 -0.00378 -0.00418 0.00049 -0.00128 0.00038 -0.00139 0.00018 -0.00160 0.00028 0.00044 0.00036 0.00097 0.00161 -0.00133 -0.00150 -0.00118 0.00049 0.00032 0.00064 0.00238 0.00246 0.00215 0.00071 0.00078 0.00048 -0.00012 0.00012 0.00000 0.00006 0.00030 0.00019 -0.00031 -0.00007 -0.00019 -0.00017 -0.00023 -0.00048 -0.00031 -0.00037 -0.00062 -0.00027 -0.00034 -0.00059 -0.00012 -0.00007 -0.00016 0.00008 0.00012 0.00003 -0.00047 -0.00042 -0.00051 0.00081 0.00027 0.00012 -0.00042 -0.00002 -0.00028 0.00010 0.00001 0.00006 0.00038 -0.00006 -0.00017 0.00010 -0.00021 0.00010 -0.00007 0.00000 -0.00004 0.00005 0.00003 -0.00001 -0.00001 -0.00004 0.00007 -0.00001 -0.00001 0.00002 -0.00005 -0.00004 0.00000 0.00003 -0.00006 0.00000 -0.00002 -0.00002 0.00005 -0.00037 -0.00016 0.00041 0.00008 -0.00074 -0.00028 -0.00010 -0.00012 -0.00008 -0.00030 0.00004 -0.00009 0.00011 0.00001 0.00027 0.00015 0.00017 -0.00031 -0.00013 0.00027 -0.00016 0.00018 0.00003 -0.00029 0.00008 -0.00007 0.00006 0.00010 -0.00016 0.00016 0.00001 0.00010 -0.00023 0.00003 -0.00026 -0.00047 0.00032 0.00016 0.00015 0.00010 -0.00003 -0.00003 0.00003 0.00001 -0.00007 0.00011 0.00000 -0.00013 -0.00016 -0.00008 0.00023 0.00031 0.00013 -0.00002 -0.00309 -0.00306 -0.00335 -0.00015 -0.00119 -0.00020 -0.00124 -0.00036 -0.00140 0.00032 0.00057 0.00040 0.00052 0.00117 -0.00080 -0.00083 -0.00054 0.00027 0.00024 0.00054 0.00278 0.00283 0.00256 0.00178 0.00183 0.00156 0.00025 0.00051 0.00041 0.00032 0.00058 0.00048 -0.00007 0.00019 0.00010 -0.00046 -0.00048 -0.00076 -0.00068 -0.00071 -0.00098 -0.00056 -0.00059 -0.00086 -0.00049 -0.00041 -0.00054 -0.00041 -0.00033 -0.00047 -0.00095 -0.00088 -0.00101 0.00082 0.00024 0.00013 -0.00046 3.42584 3.27536 3.36112 2.99749 3.26064 2.81136 2.66605 2.81371 2.82151 2.91155 2.08304 2.09588 2.91457 2.08749 2.08978 2.08663 2.08782 2.08887 2.08782 2.08574 2.08925 2.89539 2.09406 2.08447 2.09102 2.08459 2.08621 2.55194 2.07375 2.05952 1.79763 1.91214 1.92951 2.00377 1.74542 2.05433 2.13393 2.05976 2.14227 2.02440 2.07052 1.96738 1.88805 1.91539 1.91947 1.91678 1.85311 1.98559 1.88364 1.88508 1.90535 1.93178 1.86824 1.95608 1.94134 1.91054 1.88831 1.87545 1.88980 1.95485 1.92847 1.91504 1.89720 1.87794 1.88848 1.95486 1.90747 1.79862 1.95677 1.94211 1.89686 1.91567 1.92681 1.94918 1.89039 1.89295 1.88746 2.08076 2.03944 2.16250 2.10465 1.98854 2.18980 1.31272 -2.83047 -0.53870 1.47245 -0.60489 -2.82123 1.57323 -1.89449 -0.31279 2.50267 -2.49480 0.32066 -1.53259 0.64672 2.66147 -2.85020 0.32372 -2.42390 -0.29762 1.71696 1.05199 -3.10492 -1.09033 -1.71200 0.40508 2.41930 1.11754 -3.04857 -1.03435 -1.11953 0.99692 3.08460 3.05524 -1.11149 0.97618 1.02201 3.13847 -1.05704 -1.05464 1.06328 -3.13903 3.12361 -1.04165 1.03923 1.07156 -3.09370 -1.01282 -3.02938 -0.94677 1.15382 1.10205 -3.09853 -0.99794 -1.02648 1.05613 -3.12647 -3.08786 0.03090 0.01898 3.13774 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000264 0.000042 0.007502 0.001917 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.407294e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 2 3 4 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 3 4 5 6 11 13 7 8 9 15 16 10 17 18 19 20 21 22 23 24 12 25 26 27 28 29 14 30 31 1.8129 1.7334 1.7786 1.5862 1.7254 1.4875 1.4108 1.489 1.493 1.5408 1.1022 1.1091 1.5423 1.1047 1.1058 1.1042 1.1048 1.1054 1.1048 1.1037 1.1056 1.5322 1.1081 1.1031 1.1065 1.1031 1.104 1.3505 1.0974 1.0899 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 3 3 3 4 4 5 2 2 2 2 7 6 6 6 9 9 15 6 6 6 10 10 17 7 7 7 19 19 20 8 8 8 22 22 23 3 3 3 12 12 25 11 11 11 27 27 28 4 4 14 1 1 13 2 2 2 2 2 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 4 5 6 5 6 6 11 13 7 8 8 9 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 14 30 30 13 31 31 102.9978 109.5546 110.5739 114.8166 99.9815 117.7001 122.3079 118.0313 122.7487 115.9959 118.6369 112.7397 108.1745 109.7487 109.9713 109.8228 106.16 113.7579 107.9149 108.0251 109.1758 110.6671 107.0519 112.0646 111.2286 109.4823 108.1873 107.4595 108.2745 111.9987 110.5022 109.7146 108.701 107.5924 108.2147 112.0038 109.3052 103.0805 112.0964 111.2653 108.673 109.7543 110.3999 111.6815 108.3101 108.4576 108.1477 119.212 116.8514 123.9096 120.5969 113.9394 125.4529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 5 6 3 5 6 3 3 4 4 5 5 2 2 2 2 2 2 2 2 8 8 8 2 2 2 7 7 7 6 6 6 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 3 3 3 25 25 25 26 26 26 4 4 30 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 3 3 3 4 4 4 6 6 6 6 6 6 11 11 11 13 13 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 11 11 11 13 13 13 7 8 7 8 7 8 12 25 26 14 30 9 15 16 9 15 16 10 17 18 10 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 27 28 29 27 28 29 27 28 29 1 31 1 75.1959 -162.1814 -30.8644 84.5423 -34.4828 -161.4523 90.1482 -108.478 -17.9103 143.4635 -142.921 18.4528 -87.8293 37.0218 152.4684 -163.3344 18.4807 -138.8331 -17.0049 98.4056 60.2591 -177.9126 -62.5022 -98.2494 23.0471 138.4691 63.9284 -174.7752 -59.3532 -64.1589 57.0904 176.7106 175.034 -63.7168 55.9035 58.561 179.8102 -60.5696 -60.4003 60.9493 -179.8094 179.0088 -59.6416 59.5997 61.4281 -177.2223 -57.981 -173.5426 -54.2221 66.1401 63.166 -177.5134 -57.1513 -58.7581 60.5624 -179.0754 -176.9687 1.7567 1.0799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.5172609999999 AuxInfo=1/0/N:9,10,12,7,8,11,14,13,1,6,5,3,4,2/E:(1,2)(4,5)/CRV:7.3,8.3,11.1,14.4/rA:31ClP4OOO1NCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s7;s8;s3;s11;s4;s1s13;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.250943 0.000000 5.757826 1.634902 0.000000 3.904690 1.697733 2.586073 0.000000 5.349158 1.473329 2.568642 2.654952 0.000000 6.499247 1.728589 2.715582 2.644197 2.771197 0.000000 6.467138 2.744618 3.562547 2.766292 3.978390 1.496256 0.000000 7.373294 2.707106 3.883087 3.770359 3.069976 1.492972 2.522446 0.000000 7.906689 3.986473 4.449883 4.214010 5.222435 2.474352 1.529221 3.163572 0.000000 6.988022 3.280968 4.788543 3.938817 3.236557 2.556540 3.227371 1.528869 4.142914 0.000000 6.447851 2.688767 1.449554 3.211557 3.912054 3.070402 3.447337 4.423940 3.941007 5.529211 0.000000 5.741638 3.290588 2.457238 2.976179 4.627603 3.687447 3.499732 5.173310 4.089515 6.054551 1.517036 0.000000 2.649606 2.611548 3.358623 1.383148 2.942559 3.895633 4.107791 4.823713 5.581706 4.698291 4.195594 3.862853 0.000000 1.717464 3.831611 4.396147 2.299096 4.281536 4.921328 4.787741 5.923862 6.203351 5.723560 4.959769 4.230731 1.339755 0.000000 5.798408 2.757165 3.274691 2.278219 4.143641 2.157741 1.123807 3.464394 2.172697 4.091724 2.976662 2.607467 3.597743 4.082699 0.000000 6.331132 3.282291 4.404406 3.002846 4.287754 2.172983 1.114487 2.721803 2.176858 2.886424 4.462973 4.363414 4.169838 4.732514 1.790408 0.000000 7.819782 2.885722 3.831556 4.299366 2.897629 2.124593 3.442154 1.117850 3.978455 2.179087 4.528983 5.539794 5.238063 6.456749 4.272903 3.794551 0.000000 8.284922 3.655795 4.645932 4.600039 4.167814 2.114279 2.676326 1.115567 2.764622 2.174900 4.908006 5.631829 5.757562 6.767560 3.758300 2.853636 1.781294 0.000000 8.637109 4.494262 5.126832 4.921518 5.533499 2.800728 2.188370 2.939460 1.096713 3.876859 4.778614 5.108467 6.259065 6.967508 3.100993 2.515895 3.742321 2.193668 0.000000 8.280037 4.048128 4.118879 4.506560 5.325126 2.687819 2.184282 3.510897 1.097314 4.750371 3.383381 3.749064 5.886677 6.571323 2.573934 3.100251 4.072018 3.153060 1.760793 0.000000 8.131639 4.805013 5.211896 4.704662 6.104096 3.432436 2.177256 4.164831 1.095439 4.962802 4.539309 4.356911 6.026067 6.435176 2.468083 2.545259 5.043347 3.738521 1.769031 1.773259 0.000000 6.610775 3.565199 5.113243 3.743390 3.771798 2.786872 2.935269 2.196107 3.934155 1.095107 5.717082 5.972509 4.499458 5.323301 3.732175 2.250004 3.107245 2.627542 3.749626 4.735475 4.559120 0.000000 6.399646 3.059519 4.621171 3.733784 2.576300 2.954096 3.822687 2.194490 4.947671 1.101952 5.604981 6.146854 4.208835 5.311131 4.487867 3.544610 2.481460 3.098293 4.830421 5.467517 5.778759 1.772481 0.000000 7.954389 4.308902 5.760927 5.033747 4.113345 3.484215 4.115199 2.175083 4.788195 1.096406 6.487955 7.086734 5.747781 6.759572 5.068617 3.713454 2.579082 2.440446 4.291473 5.405950 5.592406 1.764339 1.758862 0.000000 7.235420 2.924928 2.103363 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3.414364 5.468152 2.192180 1.104498 3.540394 3.820745 1.663807 3.438245 5.301077 5.134822 4.460995 3.348195 3.568635 5.222327 5.655457 6.501565 2.525459 3.120619 1.775037 1.766352 0.000000 2.907198 2.702794 3.486161 2.129122 2.460687 4.202304 4.737957 4.909217 6.216658 4.691141 4.607205 4.569126 1.092737 2.176322 4.401017 4.810706 5.127552 5.947043 6.789586 6.472841 6.790986 4.689348 3.982154 5.671361 5.263934 5.235744 5.628805 4.081132 4.399887 0.000000 2.390609 4.252669 4.727788 2.578220 4.980691 5.055664 4.605641 6.165647 5.899010 6.050470 4.987734 3.990651 2.154559 1.084466 3.764054 4.529739 6.823044 6.877112 6.736036 6.303021 5.953723 5.515273 5.820304 7.091751 5.612878 5.775466 4.709626 3.468924 3.428845 3.154797 0.000000 0.7074407 0.3157854 0.2809669 -14.02729 -9.96756 -9.96513 -9.94473 -9.94361 -9.94343 -9.89758 -9.89651 -9.88644 -9.18586 -7.01127 -6.99764 -6.99723 -6.48738 -4.70402 -4.70281 -4.70173 -1.02400 -0.97180 -0.93237 -0.85714 -0.81355 -0.70999 -0.70615 -0.68793 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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 29 H 1S 2S 30 H 1S 2S 31 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74381 1.22407 0.97372 1.01146 1.08772 0.91967 1.79013 1.80256 1.79630 0.22782 0.22755 0.22747 0.76899 0.91892 0.84578 0.67505 0.96157 0.79709 0.74219 1.22738 0.95315 1.02727 1.02744 0.15927 1.83018 1.82984 1.83515 0.16507 0.16550 0.16384 0.57668 0.56609 0.61872 0.31874 0.29281 0.09524 1.13228 0.85945 0.92899 0.94124 1.30013 1.13154 1.03293 0.50240 0.36686 0.26944 1.13226 0.85946 0.92815 0.94727 1.05404 1.22192 1.19127 0.29799 0.46175 0.42926 1.13251 0.85915 0.95338 1.00958 1.18356 1.20504 1.01856 0.46628 0.47127 0.31446 1.15936 0.83096 0.81071 0.83375 0.95061 1.09557 0.98706 0.22611 0.36412 0.24899 1.17434 0.81422 0.73244 0.61543 0.92824 0.87410 0.81421 0.12761 0.13643 0.05862 1.17435 0.81429 0.73325 0.61907 0.81574 0.91587 0.88427 0.11175 0.14025 0.13097 1.17422 0.81432 0.72615 0.67320 0.90220 0.93009 0.88952 0.17603 0.22781 0.16244 1.17420 0.81439 0.72535 0.67648 0.93080 0.89168 0.90857 0.21975 0.15167 0.18913 1.17440 0.81419 0.74991 0.59434 0.95401 0.96091 0.67426 0.12063 0.18316 0.04115 1.17420 0.81434 0.72727 0.67752 0.89792 0.91468 0.92062 0.15533 0.17728 0.19648 1.17444 0.81428 0.77463 0.36359 0.80759 0.86620 0.88807 -0.05819 0.15356 0.13054 1.17431 0.81424 0.75230 0.64142 0.83421 0.89632 0.90253 0.05937 0.25637 0.16879 0.50973 0.27258 0.51248 0.26359 0.50812 0.24484 0.51127 0.27402 0.51523 0.26463 0.51222 0.26269 0.51260 0.26492 0.51433 0.26821 0.50739 0.22381 0.51196 0.26414 0.51263 0.26136 0.51078 0.26000 0.51105 0.26732 0.50751 0.24669 0.51490 0.25960 0.50447 0.19306 0.50925 0.20810 2.5115 1.4321 -4.7310 5.5444 -100.3965 -102.0057 -103.6151 4.3307 2.6230 6.5316 1.6093 0.0001 -1.6094 4.3307 2.6230 6.5316 61.4457 75.9925 -121.0201 4.5209 26.4056 -39.9609 0.4033 30.2303 -53.3012 8.3832 -3253.2949 -1011.8181 -1457.3999 97.1118 386.7530 64.4542 -99.9589 283.4466 -106.4491 -706.8859 -768.7007 -406.1565 -62.8765 105.2765 41.1744 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.5172609999999 AuxInfo=1/0/N:9,10,12,7,8,11,14,13,1,6,5,3,4,2/E:(1,2)(4,5)/CRV:7.3,8.3,11.1,14.4/rA:31ClP4OOO1NCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s7;s8;s3;s11;s4;s1s13;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.474142 0.000000 5.896492 1.733395 0.000000 4.069559 1.778572 2.748595 0.000000 5.686074 1.586197 2.713158 2.836814 0.000000 6.726707 1.725424 2.843201 2.684069 2.835055 0.000000 6.835005 2.823827 3.751340 2.919419 4.126584 1.489040 0.000000 7.887009 2.732115 3.840426 3.984027 3.148713 1.493024 2.564626 0.000000 8.239819 4.042107 4.570459 4.348339 5.348375 2.522929 1.540838 3.119303 0.000000 8.104926 3.642344 5.088061 4.512578 3.727353 2.542300 3.174387 1.542323 3.857013 0.000000 6.665857 2.823742 1.487506 3.470774 4.092962 3.245028 3.705833 4.340062 4.093667 5.711988 0.000000 6.033856 3.596516 2.503613 3.464788 4.975190 4.090968 4.099812 5.423027 4.546311 6.630200 1.532180 0.000000 2.757274 2.740858 3.467080 1.410847 3.213019 3.995297 4.310004 5.161088 5.752763 5.547133 4.375756 4.175271 0.000000 1.812887 3.980333 4.496328 2.382005 4.563289 5.060105 5.059066 6.322899 6.436244 6.645820 5.143947 4.546554 1.350458 0.000000 6.083726 2.819222 3.501416 2.377495 4.291329 2.110937 1.102244 3.471445 2.179285 4.128899 3.335238 3.342579 3.719853 4.274234 0.000000 6.852439 3.385666 4.617175 3.213681 4.447266 2.136232 1.109126 2.862991 2.182525 2.889758 4.745543 5.044762 4.474572 5.146652 1.767939 0.000000 7.968552 2.685769 3.619897 4.253052 2.650182 2.112837 3.468892 1.104670 4.065084 2.172168 4.352829 5.602865 5.260696 6.528869 4.222798 3.851836 0.000000 8.800189 3.559258 4.337355 4.791002 4.135521 2.115127 2.812343 1.105834 2.771059 2.192154 4.513627 5.649823 6.059383 7.164188 3.795724 3.230673 1.777525 0.000000 9.041646 4.537830 5.204263 5.079925 5.626567 2.848689 2.207178 2.881559 1.104180 3.438804 4.859364 5.514681 6.478763 7.264279 3.109872 2.541467 3.871408 2.272174 0.000000 8.467337 4.082647 4.181358 4.576891 5.451243 2.782506 2.197193 3.434614 1.104832 4.502630 3.430157 3.980787 5.963889 6.669094 2.561076 3.109170 4.176478 2.963849 1.789249 0.000000 8.478457 4.877058 5.382287 4.841218 6.246023 3.464832 2.175354 4.142931 1.105388 4.673805 4.776312 4.920929 6.194569 6.677333 2.484846 2.515983 5.129669 3.817502 1.781432 1.791212 0.000000 8.272629 4.174224 5.622880 4.700955 4.536089 2.841757 2.916413 2.208180 3.465609 1.104847 6.059339 6.802933 5.804672 6.749233 3.904668 2.344518 3.106979 2.571390 2.995595 4.319026 4.081244 0.000000 7.381790 3.432829 5.052864 4.143184 3.210344 2.822573 3.553858 2.188444 4.563053 1.103688 5.904976 6.735580 4.958548 6.069507 4.318310 3.166482 2.513778 3.107175 4.335417 5.210415 5.332300 1.794651 0.000000 9.090691 4.536136 5.879013 5.561355 4.395957 3.482693 4.171097 2.179797 4.619505 1.105588 6.511245 7.550601 6.549180 7.687803 5.172190 3.911842 2.502533 2.515452 3.994633 5.203707 5.449230 1.783647 1.789772 0.000000 7.305215 2.919512 2.128494 3.691750 4.282079 2.705902 3.025235 3.701085 3.121945 5.108583 1.108122 2.202918 4.844141 5.654526 2.882521 4.124000 3.894907 3.673294 3.833941 2.372062 3.867647 5.363467 5.484830 5.870951 0.000000 7.409122 3.631435 2.042588 4.465364 4.654006 4.109291 4.698855 4.989786 4.917525 6.447915 1.103080 2.188681 5.239467 6.015653 4.411882 5.759092 4.826994 5.060130 5.585963 4.110852 5.631065 6.887599 6.676961 7.138867 1.796505 0.000000 6.942310 4.578373 3.451057 4.465094 5.995054 4.809869 4.628071 6.084196 4.741595 7.336838 2.172113 1.106543 5.221135 5.474923 3.893726 5.607342 6.329989 6.135575 5.724351 4.030839 4.972772 7.427926 7.560853 8.226286 2.563161 2.519838 0.000000 5.551424 3.963730 2.724789 3.714047 5.132624 4.825216 4.980743 6.146119 5.584853 7.319900 2.177781 1.103116 4.055519 4.307565 4.180819 5.856592 6.193331 6.487360 6.539501 5.057408 5.970073 7.573241 7.292778 8.243493 3.112829 2.539373 1.791160 0.000000 5.454469 3.387852 2.836659 2.802339 4.863971 3.754419 3.483433 5.203992 4.107393 6.226070 2.194563 1.103959 3.592239 3.834667 2.548852 4.299186 5.550100 5.512933 5.143199 3.785508 4.348995 6.267426 6.280083 7.225686 2.553185 3.113524 1.793508 1.787231 0.000000 2.957752 2.833402 3.583554 2.143206 2.734595 4.313654 4.933031 5.258944 6.390833 5.602360 4.763925 4.810413 1.097377 2.163677 4.515862 5.089751 5.149409 6.238463 7.007729 6.574530 6.958270 6.036046 4.891593 6.503715 5.292473 5.493823 5.902797 4.590465 4.412143 0.000000 2.465318 4.425176 4.864703 2.693369 5.281454 5.224764 4.917469 6.584107 6.173284 6.922736 5.218405 4.385451 2.172312 1.089863 4.001846 4.993237 6.940167 7.319766 7.079140 6.424354 6.243030 6.869907 6.465900 8.006866 5.639273 6.148154 5.166961 4.259636 3.519683 3.157183 0.000000 0.6819108 0.2772611 0.2492559 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= 184 184 184 184 184 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 38569 LenC2= 7231 LenP2D= 22689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.26D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 183 183 183 183 183 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1395.27441595091 -1395.22219316656 0.052222784347 -1395.57226735747 -0.350074190908 -1395.68570745611 -0.113440098642 -1395.76164268793 -0.075935231816 -1395.76663572634 -0.004993038413 -1395.76829045987 -0.001654733527 -1395.76852011721 -0.000229657337 -1395.76852540463 -0.000005287422 -1395.76838310368 0.000142300952 -1395.76838260389 0.000000499787 -1395.76838395678 -0.000001352885 -1395.76838413394 -0.000000177168 -1395.76838419166 -0.000000057716 -1395.76838419579 -0.000000004127 -1395.76838419601 -0.000000000220 -1395.76838419606 -0.000000000051 -1395.76838419607 -0.000000000011 -1395.76838420 18 1.391697166220e+03 -5.814744573367e+03 1.766458852817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.88087073e-01 5.63433505e-01 -1.86130057e+00 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 17 15 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.039972028 0.006489415 0.025250587 0.021686737 0.023327826 -0.086139948 -0.005260911 -0.030633960 -0.002385578 -0.002848938 0.013505795 -0.007133257 0.012231924 -0.013722461 0.124018852 -0.002733669 0.014291877 -0.000160713 -0.003923456 -0.000024358 -0.010523073 0.015888315 -0.010428001 -0.001088623 0.003190027 -0.000018493 -0.001676791 -0.003673444 0.002582788 0.009365684 -0.001296620 -0.022890533 -0.010550023 -0.008742157 0.006339962 -0.006481231 -0.008968154 0.006067271 -0.004628339 0.013555105 -0.001658763 -0.011734054 0.015946041 0.005295955 0.008259734 -0.000589777 -0.003720235 0.001186625 -0.003114120 0.006036004 -0.003592165 -0.006024146 -0.003115196 0.001968422 0.004629769 0.002625484 0.001100920 -0.001529085 -0.004918855 -0.000795884 -0.002103048 0.004592659 -0.004593693 -0.002201817 0.004954740 -0.004517368 -0.001808526 -0.002679091 -0.000953498 0.006493933 0.001675495 0.000643345 -0.000056065 0.000549095 -0.000102522 0.001451744 0.005641792 -0.007303889 0.001539314 -0.003342765 -0.006053222 -0.001106429 -0.002443140 0.001746788 -0.002377914 -0.004484443 -0.001837704 -0.001036115 -0.000385480 0.002480817 0.002753508 0.000489613 -0.003770198 0.124018852 0.018143672 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1395.80642793733 -1395.80682665230 -0.000398714968 -1395.80681952022 0.000007132073 -1395.80682984034 -0.000010320114 -1395.80689435562 -0.000064515278 -1395.80689300710 0.000001348520 -1395.80689485540 -0.000001848303 -1395.80689485280 0.000000002595 -1395.80689491331 -0.000000060505 -1395.80689491504 -0.000000001726 -1395.80689491514 -0.000000000107 -1395.80689491515 -0.000000000010 -1395.80689492 12 1.390510315659e+03 -5.712265213658e+03 1.716084067275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74383 1.22403 0.97413 1.01164 1.08903 0.92640 1.78735 1.80286 1.79720 0.22843 0.22781 0.22780 0.72825 0.91941 0.85218 0.67127 0.98044 0.84792 0.74225 1.22731 0.95424 1.02680 1.03850 0.23149 1.82835 1.82805 1.83224 0.16599 0.16609 0.16401 0.53977 0.53557 0.59668 0.33439 0.29961 0.12451 1.13246 0.85933 0.94248 0.94589 1.28900 1.08168 1.02113 0.50955 0.38969 0.29027 1.13239 0.85939 0.93747 0.94725 1.00878 1.19514 1.20928 0.30185 0.47266 0.45942 1.13273 0.85901 0.96819 1.01176 1.17503 1.20699 0.92923 0.48742 0.48979 0.33717 1.15925 0.83120 0.79896 0.81055 0.92779 1.09757 1.02963 0.22224 0.37855 0.30129 1.17434 0.81429 0.73517 0.60646 0.93863 0.86876 0.81293 0.13489 0.13192 0.05944 1.17435 0.81430 0.73475 0.61757 0.78586 0.92390 0.90754 0.08271 0.12059 0.15492 1.17424 0.81437 0.72501 0.68590 0.90075 0.92361 0.88441 0.17645 0.22440 0.16167 1.17424 0.81441 0.72674 0.67547 0.92687 0.87577 0.90759 0.22796 0.13375 0.18939 1.17445 0.81419 0.75001 0.60675 0.93118 0.96459 0.67217 0.11313 0.18632 0.03949 1.17424 0.81441 0.72843 0.67234 0.88538 0.92805 0.90387 0.14468 0.21987 0.17328 1.17448 0.81433 0.77513 0.36905 0.78934 0.85327 0.89456 -0.08636 0.17378 0.13934 1.17443 0.81428 0.74872 0.65317 0.79673 0.88791 0.88499 0.04299 0.26808 0.17398 0.51444 0.24915 0.51422 0.25490 0.51192 0.24010 0.51560 0.25975 0.51186 0.26326 0.51009 0.27274 0.50812 0.26629 0.51183 0.27500 0.50763 0.24599 0.50824 0.26985 0.51385 0.27351 0.51367 0.25158 0.50668 0.28187 0.50745 0.24991 0.50948 0.26325 0.50398 0.21391 0.50589 0.22331 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl P O O O N C C C C C C C C H H H H H H H H H H H H H H H H H -0.039984 1.364138 -0.461477 -0.523623 -0.597336 -0.557016 -0.276846 -0.316511 -0.670802 -0.652186 -0.252283 -0.644526 0.103055 -0.445271 0.236406 0.230879 0.247983 0.224652 0.224879 0.217177 0.225592 0.213169 0.246386 0.221914 0.212635 0.234745 0.211448 0.242635 0.227263 0.282113 0.270794 0.00000 1.40611956e+00 4.77752889e-01 -2.11355009e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5740 1.2143 -5.3721 6.5656 -100.7000 -101.2349 -104.8263 2.8998 2.5183 6.5694 1.5537 1.0188 -2.5725 2.8998 2.5183 6.5694 113.5185 69.7938 -131.0416 17.8837 22.2997 -43.6654 11.8183 29.3257 -57.1985 7.4440 -3957.6111 -1034.0623 -1432.8953 12.1386 399.9280 -13.2660 -82.4918 271.5996 -86.5784 -818.2154 -863.5805 -400.0964 -64.1028 99.4698 13.1788 0 -1395.8068949 9.484E-9 5.981E-5 1.1551599,0.7574678,-1.9126277,2.1559191,1.8723092,4.8841879 C01 [X(C8H17Cl1N1O3P1)] 1.4061196 0.4777529 -2.1135501 @ -0.000027038 0.000007358 0.000026677 -0.000035178 -0.000081621 -0.000009050 0.000027635 0.000008440 0.000276237 -0.000049421 0.000151259 0.000100853 0.000015013 0.000023089 -0.000076674 0.000022417 -0.000068703 -0.000169207 0.000019679 0.000009160 -0.000049652 -0.000001101 0.000052556 0.000117520 -0.000000986 -0.000058660 0.000082824 0.000056069 0.000008615 -0.000035082 -0.000012725 0.000062075 -0.000280625 0.000026580 -0.000037491 -0.000001631 -0.000032421 -0.000065663 -0.000131556 0.000058843 -0.000037423 0.000010257 -0.000035388 -0.000029377 -0.000005238 0.000016299 -0.000038357 0.000009958 0.000039311 0.000023189 -0.000022896 -0.000035303 -0.000031935 -0.000030542 0.000020460 0.000020632 -0.000021623 -0.000013985 -0.000006415 0.000000055 -0.000019659 0.000021865 0.000015749 -0.000002537 0.000000761 0.000007662 -0.000015129 -0.000010387 0.000022483 -0.000005022 0.000008651 0.000025496 0.000029194 -0.000000671 0.000041808 -0.000023275 0.000017061 0.000056550 0.000015461 0.000003526 0.000008483 -0.000006181 -0.000005074 0.000005168 -0.000020656 0.000033005 0.000008602 -0.000004146 0.000014265 0.000017027 -0.000006811 0.000006270 0.000000369 224.5172609999999 AuxInfo=1/0/N:9,10,12,7,8,11,14,13,1,6,5,3,4,2/E:(1,2)(4,5)/CRV:7.3,8.3,11.1,14.4/rA:31ClP4OOO1NCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s7;s8;s3;s11;s4;s1s13;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000200725 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C8H17ClNO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.5172609999999 0 1 AuxInfo=1/0/N:9,10,12,7,8,11,14,13,1,6,5,3,4,2/E:(1,2)(4,5)/CRV:7.3,8.3,11.1,14.4/rA:31ClP4OOO1NCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s7;s8;s3;s11;s4;s1s13;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25757.inp" -scrdir="/scratch/" chk=000200725-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000200725 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 35 31 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000421 0.000092 0.099847 0.030660 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.329368e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1209.8639235639 190 428 190 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.5172609999999 AuxInfo=1/0/N:9,10,12,7,8,11,14,13,1,6,5,3,4,2/E:(1,2)(4,5)/CRV:7.3,8.3,11.1,14.4/rA:31ClP4OOO1NCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s7;s8;s3;s11;s4;s1s13;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.474142 0.000000 5.896492 1.733394 0.000000 4.069558 1.778572 2.748595 0.000000 5.686074 1.586197 2.713158 2.836814 0.000000 6.726707 1.725424 2.843201 2.684070 2.835056 0.000000 6.835005 2.823828 3.751340 2.919419 4.126584 1.489040 0.000000 7.887009 2.732115 3.840425 3.984027 3.148714 1.493023 2.564625 0.000000 8.239819 4.042107 4.570459 4.348339 5.348376 2.522929 1.540838 3.119303 0.000000 8.104925 3.642344 5.088060 4.512578 3.727353 2.542300 3.174386 1.542323 3.857013 0.000000 6.665857 2.823742 1.487506 3.470775 4.092962 3.245028 3.705834 4.340062 4.093667 5.711988 0.000000 6.033856 3.596517 2.503613 3.464788 4.975190 4.090969 4.099813 5.423027 4.546312 6.630200 1.532179 0.000000 2.757273 2.740858 3.467080 1.410847 3.213020 3.995298 4.310004 5.161088 5.752763 5.547133 4.375756 4.175271 0.000000 1.812887 3.980333 4.496327 2.382004 4.563289 5.060106 5.059066 6.322898 6.436244 6.645820 5.143947 4.546554 1.350457 0.000000 6.083726 2.819222 3.501417 2.377496 4.291329 2.110937 1.102244 3.471444 2.179285 4.128899 3.335238 3.342579 3.719853 4.274234 0.000000 6.852439 3.385667 4.617175 3.213682 4.447267 2.136233 1.109126 2.862991 2.182525 2.889758 4.745544 5.044762 4.474573 5.146652 1.767939 0.000000 7.968552 2.685770 3.619897 4.253053 2.650182 2.112837 3.468892 1.104671 4.065084 2.172168 4.352829 5.602866 5.260698 6.528869 4.222799 3.851837 0.000000 8.800189 3.559258 4.337355 4.791003 4.135522 2.115127 2.812343 1.105835 2.771059 2.192154 4.513627 5.649823 6.059383 7.164188 3.795724 3.230673 1.777525 0.000000 9.041645 4.537830 5.204263 5.079925 5.626567 2.848688 2.207178 2.881559 1.104180 3.438804 4.859364 5.514681 6.478763 7.264279 3.109872 2.541467 3.871408 2.272174 0.000000 8.467337 4.082647 4.181358 4.576891 5.451243 2.782506 2.197193 3.434614 1.104832 4.502630 3.430158 3.980788 5.963889 6.669094 2.561076 3.109170 4.176478 2.963848 1.789248 0.000000 8.478456 4.877058 5.382287 4.841218 6.246023 3.464831 2.175354 4.142931 1.105387 4.673805 4.776312 4.920929 6.194569 6.677332 2.484846 2.515983 5.129669 3.817502 1.781432 1.791211 0.000000 8.272629 4.174224 5.622880 4.700955 4.536090 2.841757 2.916413 2.208180 3.465609 1.104848 6.059339 6.802933 5.804673 6.749232 3.904668 2.344518 3.106979 2.571390 2.995595 4.319026 4.081244 0.000000 7.381790 3.432829 5.052863 4.143184 3.210345 2.822573 3.553857 2.188444 4.563052 1.103688 5.904976 6.735580 4.958549 6.069507 4.318309 3.166482 2.513779 3.107175 4.335416 5.210414 5.332299 1.794650 0.000000 9.090691 4.536137 5.879013 5.561355 4.395957 3.482693 4.171096 2.179797 4.619506 1.105588 6.511245 7.550601 6.549181 7.687803 5.172190 3.911842 2.502534 2.515453 3.994633 5.203707 5.449230 1.783647 1.789772 0.000000 7.305215 2.919513 2.128495 3.691750 4.282080 2.705902 3.025235 3.701085 3.121945 5.108583 1.108122 2.202918 4.844142 5.654526 2.882521 4.124001 3.894908 3.673294 3.833941 2.372063 3.867646 5.363467 5.484830 5.870951 0.000000 7.409122 3.631435 2.042589 4.465364 4.654006 4.109290 4.698855 4.989786 4.917525 6.447915 1.103079 2.188680 5.239467 6.015653 4.411882 5.759092 4.826994 5.060130 5.585962 4.110852 5.631064 6.887599 6.676961 7.138867 1.796505 0.000000 6.942310 4.578373 3.451057 4.465094 5.995054 4.809869 4.628071 6.084195 4.741595 7.336837 2.172113 1.106543 5.221135 5.474923 3.893726 5.607343 6.329989 6.135575 5.724351 4.030840 4.972771 7.427926 7.560853 8.226286 2.563160 2.519838 0.000000 5.551423 3.963730 2.724789 3.714047 5.132624 4.825216 4.980743 6.146118 5.584853 7.319900 2.177781 1.103116 4.055519 4.307565 4.180819 5.856592 6.193332 6.487360 6.539501 5.057409 5.970073 7.573241 7.292778 8.243493 3.112829 2.539373 1.791161 0.000000 5.454469 3.387853 2.836659 2.802339 4.863972 3.754420 3.483434 5.203993 4.107393 6.226071 2.194564 1.103959 3.592239 3.834667 2.548853 4.299187 5.550101 5.512933 5.143200 3.785509 4.348995 6.267426 6.280083 7.225686 2.553184 3.113523 1.793508 1.787231 0.000000 2.957752 2.833401 3.583553 2.143206 2.734595 4.313654 4.933031 5.258944 6.390833 5.602360 4.763925 4.810413 1.097378 2.163677 4.515862 5.089751 5.149409 6.238463 7.007728 6.574530 6.958269 6.036046 4.891593 6.503715 5.292473 5.493822 5.902796 4.590464 4.412142 0.000000 2.465319 4.425175 4.864702 2.693368 5.281453 5.224764 4.917469 6.584106 6.173284 6.922736 5.218405 4.385451 2.172311 1.089862 4.001846 4.993237 6.940167 7.319766 7.079139 6.424354 6.243030 6.869907 6.465899 8.006865 5.639273 6.148154 5.166961 4.259635 3.519683 3.157183 0.000000 C8H17ClNO3P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.5172609999999 AuxInfo=1/0/N:9,10,12,7,8,11,14,13,1,6,5,3,4,2/E:(1,2)(4,5)/CRV:7.3,8.3,11.1,14.4/rA:31ClP4OOO1NCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s7;s8;s3;s11;s4;s1s13;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6819108 0.2772611 0.2492559 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= 8001 NPrTT= 38569 LenC2= 7231 LenP2D= 22689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.26D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 182 182 182 183 183 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1395.30079949700 -1395.01875659822 0.282042898779 -1395.42920756021 -0.410450961989 -1394.63716479748 0.792042762731 -1395.78133361025 -1.144168812770 -1395.79857143288 -0.017237822627 -1395.80639331963 -0.007821886753 -1395.80665646765 -0.000263148016 -1395.80670409031 -0.000047622663 -1395.80671438153 -0.000010291216 -1395.80686652051 -0.000152138981 -1395.80686482327 0.000001697237 -1395.80686708094 -0.000002257671 -1395.80686706401 0.000000016935 -1395.80686713098 -0.000000066974 -1395.80686713333 -0.000000002355 -1395.80686713352 -0.000000000189 -1395.80686713358 -0.000000000061 -1395.80686713358 0.000000000003 -1395.80686713 19 1.390510374379e+03 -5.712265041450e+03 1.716083876374e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 939524096 MDV= 774765004 LenX= 774765004 LenY= 774728463 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122590. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.40D-15 1.04D-09 XBig12= 2.21D+02 8.45D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.40D-15 1.04D-09 XBig12= 4.22D+01 1.75D+00. 93 vectors produced by pass 2 Test12= 8.40D-15 1.04D-09 XBig12= 2.43D-01 5.03D-02. 93 vectors produced by pass 3 Test12= 8.40D-15 1.04D-09 XBig12= 2.53D-04 2.43D-03. 51 vectors produced by pass 4 Test12= 8.40D-15 1.04D-09 XBig12= 2.59D-08 1.32D-05. 7 vectors produced by pass 5 Test12= 8.40D-15 1.04D-09 XBig12= 1.56D-12 9.74D-08. 1 vectors produced by pass 6 Test12= 8.40D-15 1.04D-09 XBig12= 3.11D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 431 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.856 -0.058 126.875 -2.209 7.441 116.725 270.864 3.796 200.437 -8.979 24.370 215.172 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1676.100S Sat Nov 4 20:41:15 2017 -100.70407 -76.51509 -18.81316 -18.79391 -18.75042 -14.03455 -9.97366 -9.96610 -9.95270 -9.94946 -9.94576 -9.90571 -9.90046 -9.89430 -9.18280 -7.00885 -6.99467 -6.99443 -6.48440 -4.70143 -4.70020 -4.69991 -0.98460 -0.94311 -0.89126 -0.85222 -0.78750 -0.70891 -0.70214 -0.68570 -0.66910 -0.59911 -0.59498 -0.56878 -0.53314 -0.51402 -0.48511 -0.47563 -0.45084 -0.42951 -0.42625 -0.41068 -0.39632 -0.39370 -0.38389 -0.37927 -0.37105 -0.36085 -0.35563 -0.34896 -0.34807 -0.33825 -0.33538 -0.32313 -0.31441 -0.31067 -0.30190 -0.28658 -0.26869 -0.26553 -0.25359 -0.24412 -0.21387 -0.20417 -0.06317 -0.03171 -0.01766 0.01512 0.03466 0.04087 0.05891 0.07509 0.08234 0.09382 0.10315 0.10796 0.10927 0.11358 0.11999 0.12976 0.13905 0.14146 0.14882 0.14927 0.15766 0.16201 0.16841 0.17217 0.17995 0.18778 0.20042 0.21010 0.21946 0.22359 0.23401 0.24112 0.24963 0.26177 0.26956 0.27353 0.29323 0.29396 0.30404 0.31516 0.31593 0.31971 0.32830 0.33781 0.35515 0.36163 0.36533 0.37343 0.39865 0.40995 0.43502 0.44873 0.45559 0.46927 0.48236 0.51213 0.52690 0.54921 0.56586 0.60053 0.63551 0.64251 0.66960 0.67311 0.69994 0.72985 0.73250 0.75540 0.76875 0.78773 0.79865 0.81258 0.85572 0.87182 0.88487 0.89217 0.92168 0.93169 0.93808 0.95435 0.96463 0.97770 0.99759 1.01664 1.04512 1.05520 1.05748 1.07850 1.08901 1.10884 1.12154 1.14494 1.14578 1.15953 1.21316 1.21683 1.22957 1.27168 1.30461 1.34619 1.41174 1.55900 1.57735 1.74735 4.65511 4.74249 4.74657 5.87059 5.89580 5.90113 6.24189 8.69014 22.31317 22.46971 22.48207 22.53148 22.60711 22.61874 22.62679 22.63149 31.46736 41.45102 41.48663 41.53997 166.60406 217.57206 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl P O O O N C C C C C C C C H H H H H H H H H H H H H H H H H -0.039998 1.364166 -0.461505 -0.523649 -0.597292 -0.557148 -0.276820 -0.316542 -0.670804 -0.652152 -0.252185 -0.644510 0.103359 -0.445399 0.236374 0.230858 0.247935 0.224713 0.224876 0.217164 0.225589 0.213177 0.246381 0.221915 0.212629 0.234724 0.211434 0.242620 0.227238 0.282047 0.270804 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 Cl P O O O N C C C C C C C C -0.039998 1.364166 -0.461505 -0.523649 -0.597292 -0.557148 0.190412 0.156106 -0.003175 0.029321 0.195168 0.036782 0.385406 -0.174595 0.00000 1.81230229e+00 1.09448768e+00 1.48003665e+00 1.78855905e+02 -5.79286587e-02 1.26874958e+02 -2.20903187e+00 7.44110855e+00 1.16724866e+02 -17.5303 -6.8385 -0.0029 -0.0020 -0.0020 6.2115 8.8943 18.9199 25.4889 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.1880 18.7588 24.8111 37.0711 55.6260 64.0760 69.9304 85.0194 119.7364 148.8584 166.2575 188.8121 220.8457 225.2646 232.6120 247.0196 256.2586 271.1579 294.2229 310.4067 348.9132 355.6491 396.6355 432.0893 458.3341 476.9910 576.4937 653.8315 673.3104 761.3857 767.5530 782.6812 797.1698 813.6517 867.7564 911.4105 922.0859 924.1669 1013.1112 1023.3342 1055.7371 1066.0791 1070.6522 1078.4519 1089.8769 1110.5481 1139.0545 1173.0211 1196.0163 1201.8693 1261.2739 1285.2251 1291.3171 1330.3174 1343.6249 1354.0243 1368.5998 1386.1408 1388.1129 1390.1190 1457.5992 1461.8889 1463.1364 1466.8771 1473.9771 1478.3307 1481.8425 1488.1566 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