Gaussian 09 GINC-KIMIK2069 CBGUSER 000195755 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.08259999999996 0 1 AuxInfo=1/0/N:13,12,11,10,8,6,7,9,5,3,4,2,1/CRV:1.3,2.3/rA:27OOOOOCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s1s6;s1s2s7;s5s8;s2;s11;s12;s6;s7;s8;s9;s10;s10;s3;s4;s11;s11;s5;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17002.inp" -scrdir="/scratch/" chk=000195755.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000195755 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 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 8 9 9 11 6 20 7 21 10 24 7 8 14 9 15 10 16 17 18 19 12 22 23 13 25 26 27 1.4558 1.4331 1.424 1.4581 1.4313 0.9878 1.415 0.9976 1.4293 0.9841 1.559 1.5454 1.1066 1.5516 1.1111 1.5351 1.1148 1.1019 1.1086 1.1064 1.497 1.1055 1.1066 1.3299 1.0943 1.0815 1.0805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 6 7 10 3 3 3 7 7 8 4 4 4 6 6 9 1 1 1 6 6 10 1 1 1 2 2 7 5 5 5 8 8 18 2 2 2 12 12 22 11 11 13 12 12 26 1 2 3 4 5 6 6 6 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 13 13 13 9 11 20 21 24 7 8 14 8 14 14 6 9 15 9 15 15 6 10 16 10 16 16 2 7 17 7 17 17 8 18 19 18 19 19 12 22 23 22 23 23 13 25 25 26 27 27 110.4693 114.7981 109.8632 110.0637 109.6836 108.8286 105.3927 109.4034 105.9908 112.8514 113.996 110.2456 111.1047 104.4683 104.3983 114.4874 112.2867 106.4525 108.0999 103.7928 113.0917 112.3766 112.3186 108.883 107.1283 105.7349 104.1399 113.055 117.5889 109.8704 109.6785 103.0012 111.0372 112.5269 110.4271 104.2217 107.8592 108.7074 112.6145 112.8638 110.2218 123.0479 114.0672 122.8846 122.9497 124.2225 112.8278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 9 9 9 8 8 8 11 11 11 9 9 9 20 20 20 21 21 21 24 24 24 3 3 3 8 8 8 14 14 14 3 3 3 7 7 7 14 14 14 4 4 4 6 6 6 15 15 15 1 1 1 6 6 6 16 16 16 2 2 22 22 23 23 11 11 25 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 8 8 8 9 9 9 9 9 9 11 11 11 6 6 6 7 7 7 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 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 13 13 13 13 6 10 16 2 7 17 1 7 17 12 22 23 7 8 14 6 9 15 8 18 19 4 9 15 4 9 15 4 9 15 1 10 16 1 10 16 1 10 16 1 2 17 1 2 17 1 2 17 5 18 19 5 18 19 5 18 19 13 25 13 25 13 25 26 27 26 27 -21.9018 99.885 -140.6675 -87.1548 24.9053 151.0846 -65.2182 -179.2446 51.9798 169.4808 -70.623 48.8832 64.9117 178.2253 -58.8065 47.0351 -68.2072 170.5 -60.255 62.0635 179.6435 -2.2187 117.1823 -119.6449 -115.1387 4.2623 127.4352 119.4221 -121.1769 1.9959 -105.4269 136.0141 7.5532 9.8578 -108.7012 122.8379 134.5911 16.0321 -112.4288 101.5562 -143.1744 -17.2087 -17.2626 98.0068 -136.0274 -141.8528 -26.5834 99.3824 77.8629 -43.646 -168.003 -164.5385 73.9525 -50.4045 -36.0476 -157.5565 78.0865 -177.9295 2.2912 65.4358 -114.3435 -60.1573 120.0634 -179.82 0.1951 -0.06 179.9551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5322 LenP2D= 18122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.93D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00251 0.00266 0.00405 0.00566 0.00731 0.00964 0.01236 0.01428 0.01858 0.03077 0.03149 0.03329 0.03720 0.04322 0.04806 0.05227 0.05460 0.05665 0.05943 0.06043 0.06307 0.06612 0.07248 0.07337 0.07697 0.08074 0.09050 0.10658 0.11271 0.11581 0.13290 0.13657 0.13951 0.14764 0.15711 0.15947 0.16051 0.16296 0.16683 0.17574 0.18190 0.18838 0.20428 0.21843 0.22480 0.23342 0.24199 0.25564 0.27157 0.28742 0.30416 0.32199 0.32397 0.32526 0.32890 0.32951 0.32986 0.33085 0.33160 0.33281 0.33513 0.34336 0.35685 0.35796 0.35935 0.37882 0.40346 0.41504 0.42835 0.44206 0.48641 0.49951 0.50635 0.59448 RFO step: Lambda=-4.63958831D-08. 1 2 3 0.00156242 0.00000120 0.00000000 0.00000060 0.00000015 0.00000015 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.83106 2.77713 2.74880 2.80479 2.78670 1.87090 2.74881 1.88731 2.76462 1.87736 2.96260 2.92224 2.09046 2.90238 2.08769 2.90083 2.08570 2.08889 2.09978 2.08637 2.84470 2.10386 2.09191 2.56166 2.07608 2.06997 2.07340 1.88993 1.98159 1.92069 1.86102 1.86386 1.93459 1.88456 1.93972 1.83277 1.92136 1.94796 1.92888 1.91627 1.92023 1.79126 1.96671 1.93692 1.86000 1.88727 1.85564 1.99502 1.92815 1.93063 1.96483 1.84186 1.85230 1.85286 1.95599 1.99524 1.93120 1.94030 1.84597 1.90936 1.92726 1.90906 1.88175 1.88882 1.92102 1.93427 1.94612 1.89119 2.16581 2.01383 2.10339 2.12101 2.12401 2.03816 -0.22172 1.93063 -2.27886 -1.48474 0.52879 2.65265 -1.18922 3.08708 0.89736 -2.93827 -0.84509 1.21868 1.55657 -2.72799 -0.58607 -0.21239 -2.17605 1.97053 -0.82941 1.29596 -2.91677 0.45403 2.49654 -1.70226 -1.57684 0.46566 2.55005 2.60729 -1.63340 0.45099 -2.22908 1.97046 -0.22037 -0.16411 -2.24776 1.84461 1.91724 -0.16641 -2.35723 1.44152 -2.75258 -0.58709 -0.60995 1.47913 -2.63856 -2.71499 -0.62591 1.53958 0.98510 -1.15836 3.02286 3.05334 0.90988 -1.19208 -1.04032 3.09940 0.99744 -2.23334 0.92738 1.98562 -1.13684 -0.12273 3.03799 -3.10508 0.03408 0.01645 -3.12757 0.00001 0.00000 -0.00004 0.00000 0.00004 0.00000 -0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00004 -0.00002 -0.00003 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00012 0.00011 -0.00013 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00005 0.00003 -0.00007 -0.00008 0.00001 -0.00006 -0.00002 0.00001 0.00005 -0.00001 0.00004 -0.00005 -0.00003 -0.00001 0.00013 -0.00002 0.00000 0.00003 0.00007 0.00005 -0.00011 0.00002 -0.00004 0.00005 0.00000 -0.00008 -0.00002 0.00002 0.00003 -0.00001 0.00006 -0.00005 -0.00004 0.00006 -0.00002 0.00001 0.00002 -0.00001 0.00007 -0.00004 -0.00004 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00023 -0.00030 -0.00029 -0.00011 -0.00011 -0.00011 -0.00010 -0.00011 -0.00016 0.00094 0.00103 0.00099 -0.00058 -0.00057 -0.00052 0.00117 0.00106 0.00109 -0.00042 -0.00044 -0.00046 -0.00054 -0.00053 -0.00046 -0.00051 -0.00050 -0.00044 -0.00058 -0.00057 -0.00051 0.00052 0.00048 0.00061 0.00047 0.00042 0.00055 0.00050 0.00045 0.00058 0.00039 0.00044 0.00047 0.00040 0.00044 0.00048 0.00035 0.00040 0.00043 0.00009 0.00006 0.00007 0.00012 0.00008 0.00009 0.00002 -0.00002 -0.00001 -0.00029 -0.00019 -0.00036 -0.00025 -0.00032 -0.00022 0.00014 0.00009 0.00003 -0.00002 -0.00002 0.00012 -0.00014 -0.00004 0.00013 0.00001 0.00006 0.00000 0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00002 -0.00003 0.00008 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 -0.00002 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00024 -0.00002 0.00001 0.00004 0.00007 0.00021 -0.00023 -0.00010 0.00013 -0.00007 0.00007 -0.00021 0.00007 -0.00004 -0.00004 0.00014 -0.00002 -0.00006 0.00000 -0.00003 0.00003 0.00008 -0.00002 -0.00018 -0.00016 0.00023 0.00005 0.00006 0.00005 -0.00007 0.00002 -0.00012 0.00004 0.00009 0.00003 0.00004 -0.00004 -0.00004 0.00001 0.00001 0.00000 -0.00004 0.00005 0.00000 0.00007 -0.00008 0.00010 0.00002 0.00008 0.00006 0.00022 0.00013 -0.00063 -0.00054 -0.00082 0.00134 0.00133 0.00134 0.00032 0.00036 0.00027 0.00014 0.00027 0.00019 -0.00009 -0.00026 -0.00018 0.00100 0.00077 0.00089 0.00078 0.00054 0.00067 0.00085 0.00061 0.00074 -0.00052 -0.00041 -0.00052 -0.00039 -0.00028 -0.00039 -0.00033 -0.00023 -0.00033 -0.00049 -0.00050 -0.00022 -0.00046 -0.00046 -0.00018 -0.00046 -0.00046 -0.00018 0.00011 0.00024 0.00019 0.00003 0.00017 0.00011 0.00011 0.00024 0.00019 -0.00077 -0.00096 -0.00082 -0.00100 -0.00081 -0.00099 -0.00029 -0.00004 -0.00010 0.00015 -0.00015 0.00022 -0.00027 -0.00004 0.00012 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00003 0.00003 -0.00001 0.00002 -0.00001 0.00012 -0.00003 -0.00001 -0.00002 -0.00002 0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00006 0.00027 -0.00009 -0.00007 0.00005 0.00000 0.00019 -0.00022 -0.00005 0.00012 -0.00003 0.00002 -0.00025 0.00006 0.00008 -0.00006 0.00014 0.00002 0.00001 0.00004 -0.00014 0.00004 0.00004 0.00002 -0.00018 -0.00024 0.00021 0.00007 0.00010 0.00005 -0.00002 -0.00003 -0.00016 0.00010 0.00007 0.00004 0.00006 -0.00005 0.00003 -0.00003 -0.00003 -0.00001 -0.00003 0.00005 -0.00002 0.00006 -0.00004 -0.00014 -0.00029 -0.00022 -0.00005 0.00012 0.00002 -0.00073 -0.00065 -0.00097 0.00228 0.00236 0.00233 -0.00026 -0.00021 -0.00026 0.00131 0.00133 0.00128 -0.00052 -0.00069 -0.00064 0.00047 0.00024 0.00043 0.00027 0.00004 0.00023 0.00027 0.00004 0.00023 0.00001 0.00006 0.00009 0.00008 0.00013 0.00016 0.00017 0.00023 0.00025 -0.00010 -0.00006 0.00025 -0.00006 -0.00002 0.00029 -0.00010 -0.00006 0.00025 0.00020 0.00030 0.00026 0.00015 0.00025 0.00020 0.00013 0.00022 0.00018 -0.00107 -0.00115 -0.00117 -0.00125 -0.00113 -0.00121 -0.00015 0.00005 -0.00007 0.00013 2.83091 2.77735 2.74853 2.80475 2.78683 1.87091 2.74882 1.88732 2.76464 1.87734 2.96262 2.92227 2.09045 2.90240 2.08768 2.90095 2.08567 2.08888 2.09976 2.08634 2.84471 2.10383 2.09194 2.56165 2.07609 2.06997 2.07340 1.88999 1.98187 1.92060 1.86095 1.86391 1.93459 1.88475 1.93950 1.83272 1.92148 1.94793 1.92890 1.91602 1.92029 1.79134 1.96664 1.93706 1.86002 1.88728 1.85569 1.99488 1.92819 1.93066 1.96485 1.84168 1.85206 1.85308 1.95606 1.99534 1.93125 1.94029 1.84594 1.90920 1.92736 1.90912 1.88179 1.88888 1.92097 1.93430 1.94608 1.89116 2.16579 2.01380 2.10344 2.12100 2.12407 2.03812 -0.22186 1.93035 -2.27908 -1.48479 0.52890 2.65267 -1.18995 3.08642 0.89638 -2.93599 -0.84272 1.22101 1.55631 -2.72820 -0.58633 -0.21108 -2.17472 1.97181 -0.82993 1.29526 -2.91742 0.45450 2.49677 -1.70184 -1.57657 0.46570 2.55028 2.60756 -1.63335 0.45122 -2.22907 1.97052 -0.22028 -0.16403 -2.24762 1.84477 1.91741 -0.16618 -2.35698 1.44142 -2.75264 -0.58684 -0.61001 1.47912 -2.63827 -2.71510 -0.62597 1.53983 0.98531 -1.15806 3.02312 3.05350 0.91012 -1.19188 -1.04019 3.09962 0.99762 -2.23441 0.92624 1.98444 -1.13809 -0.12386 3.03679 -3.10523 0.03414 0.01638 -3.12744 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000011 0.007250 0.001562 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.266171e-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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 8 9 9 11 6 20 7 21 10 24 7 8 14 9 15 10 16 17 18 19 12 22 23 13 25 26 27 1.4981 1.4696 1.4546 1.4842 1.4747 0.99 1.4546 0.9987 1.463 0.9935 1.5677 1.5464 1.1062 1.5359 1.1048 1.5351 1.1037 1.1054 1.1112 1.1041 1.5053 1.1133 1.107 1.3556 1.0986 1.0954 1.0972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 6 7 10 3 3 3 7 7 8 4 4 4 6 6 9 1 1 1 6 6 10 1 1 1 2 2 7 5 5 5 8 8 18 2 2 2 12 12 22 11 11 13 12 12 26 1 2 3 4 5 6 6 6 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 13 13 13 9 11 20 21 24 7 8 14 8 14 14 6 9 15 9 15 15 6 10 16 10 16 16 2 7 17 7 17 17 8 18 19 18 19 19 12 22 23 22 23 23 13 25 25 26 27 27 108.2849 113.537 110.0477 106.6285 106.7911 110.8438 107.9775 111.1378 105.0101 110.0859 111.6097 110.5166 109.7941 110.0212 102.6315 112.6841 110.9772 106.5701 108.1325 106.3205 114.306 110.4749 110.6168 112.5764 105.5309 106.1287 106.1613 112.07 114.319 110.6495 111.1711 105.7661 109.3982 110.4237 109.381 107.8165 108.2215 110.0662 110.8256 111.5044 108.3574 124.0916 115.3837 120.5156 121.5251 121.6969 116.7778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 9 9 9 8 8 8 11 11 11 9 9 9 20 20 20 21 21 21 24 24 24 3 3 3 8 8 8 14 14 14 3 3 3 7 7 7 14 14 14 4 4 4 6 6 6 15 15 15 1 1 1 6 6 6 16 16 16 2 2 22 22 23 23 11 11 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 8 8 8 9 9 9 9 9 9 11 11 11 6 6 6 7 7 7 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 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 13 13 13 6 10 16 2 7 17 1 7 17 12 22 23 7 8 14 6 9 15 8 18 19 4 9 15 4 9 15 4 9 15 1 10 16 1 10 16 1 10 16 1 2 17 1 2 17 1 2 17 5 18 19 5 18 19 5 18 19 13 25 13 25 13 25 26 27 26 -12.7036 110.6171 -130.5693 -85.0695 30.2974 151.9859 -68.1373 176.8764 51.4147 -168.3503 -48.42 69.8254 89.1852 -156.3021 -33.5796 -12.1691 -124.6785 112.9033 -47.5218 74.2529 -167.1188 26.0142 143.041 -97.5326 -90.3462 26.6806 146.1071 149.3865 -93.5867 25.8398 -127.7169 112.8988 -12.626 -9.4026 -128.7869 105.6883 109.8496 -9.5346 -135.0594 82.5932 -157.711 -33.6377 -34.9477 84.7481 -151.1786 -155.5576 -35.8619 88.2115 56.4423 -66.3693 173.1971 174.9437 52.1322 -68.3014 -59.606 177.5824 57.1488 -127.9611 53.1351 113.7676 -65.1362 -7.0321 174.0641 -177.9079 1.9529 0.9425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.08259999999996 AuxInfo=1/0/N:13,12,11,10,8,6,7,9,5,3,4,2,1/CRV:1.3,2.3/rA:27OOOOOCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s1s6;s1s2s7;s5s8;s2;s11;s12;s6;s7;s8;s9;s10;s10;s3;s4;s11;s11;s5;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324275 0.000000 3.216064 4.428252 0.000000 3.241763 3.517222 2.511276 0.000000 3.009340 4.220344 4.597681 5.812593 0.000000 2.404596 3.162087 1.431255 2.441228 3.796397 0.000000 2.402311 2.348338 2.432955 1.415029 4.710704 1.559008 0.000000 1.455799 3.044271 2.368766 3.430461 2.427122 1.545425 2.479174 0.000000 1.433094 1.423952 3.427305 2.447658 4.163109 2.457864 1.551632 2.373244 0.000000 2.421654 3.258310 3.617998 4.709094 1.429305 2.570159 3.498275 1.535084 3.244684 0.000000 2.886609 1.458074 5.639487 4.768910 4.367828 4.414176 3.718693 3.877653 2.428013 3.822210 0.000000 4.094729 2.332274 6.568779 5.839064 4.814398 5.208519 4.643529 4.761825 3.651935 4.267968 1.497008 0.000000 5.137950 3.612259 7.804281 7.114317 5.477669 6.456228 5.944757 5.850820 4.849804 5.208181 2.486203 1.329932 0.000000 3.278820 3.554646 2.079773 3.205486 3.998627 1.106617 2.234964 2.236945 3.244083 2.649351 4.840916 5.344019 6.586560 0.000000 3.299023 2.410594 3.220294 2.005609 5.336702 2.258542 1.111096 3.321930 2.224799 4.011338 3.853904 4.494584 5.822129 2.449566 0.000000 2.033736 4.057208 2.380709 3.899755 2.569668 2.223283 3.277358 1.114836 3.188123 2.213401 4.761807 5.733409 6.743851 2.955646 4.235063 0.000000 2.030869 2.114418 4.070620 2.616459 4.958871 3.370050 2.281537 3.246481 1.101904 4.220965 2.685695 4.081530 5.157764 4.249114 2.916335 3.848463 0.000000 2.569622 2.558885 4.240743 4.801351 2.083008 2.953906 3.449981 2.192517 3.011578 1.108556 3.010693 3.226009 4.188442 2.944227 3.732442 3.107932 4.001109 0.000000 3.397048 4.068321 3.704124 5.169559 1.994637 2.791610 3.988670 2.209525 4.094938 1.106404 4.766643 5.019773 5.953411 2.474430 4.368724 2.710796 5.129638 1.819111 0.000000 4.014179 4.879993 0.987798 2.427448 5.495878 1.996240 2.651597 3.254237 3.938841 4.412181 6.200626 7.073970 8.356793 2.346116 3.194441 3.366380 4.528080 4.928299 4.392185 0.000000 3.096310 3.999071 2.188053 0.997560 5.651534 2.534617 1.991472 3.265465 2.707392 4.714892 5.123044 6.317918 7.548539 3.476757 2.857390 3.452699 2.766353 4.998262 5.206164 2.289122 0.000000 3.436790 2.082519 6.169994 4.897660 5.327417 5.061750 4.100684 4.631748 2.758359 4.811072 1.105534 2.176241 2.889109 5.598427 4.218890 5.441788 2.573403 4.073193 5.781246 6.669472 5.260778 0.000000 2.480460 2.094182 5.553199 5.053765 3.631572 4.421860 4.022047 3.520003 2.607082 3.409558 1.106614 2.180126 2.861033 4.943570 4.409953 4.236804 2.863739 2.784199 4.454557 6.255483 5.205871 1.814539 0.000000 2.693024 4.011638 4.908429 5.801621 0.984138 4.105115 4.761035 2.612565 3.915944 1.989729 3.905847 4.511211 5.083957 4.506512 5.452613 2.731867 4.544884 2.365636 2.838584 5.837475 5.602247 4.771035 3.006698 0.000000 4.329803 2.338955 6.323100 5.659012 4.951721 4.911173 4.393572 4.728062 3.752961 4.161738 2.185129 1.094342 2.132304 4.843983 4.032920 5.786985 4.368658 3.072137 4.720539 6.725034 6.249732 2.913742 2.948100 4.859033 0.000000 6.070414 4.448670 8.570481 7.946893 6.110763 7.180222 6.728340 6.641578 5.765887 5.839117 3.486197 2.122034 1.081515 7.171764 6.488401 7.563773 6.146028 4.782764 6.449644 9.086020 8.437958 3.903219 3.885205 5.822577 2.512368 0.000000 5.347997 4.134969 8.264257 7.543658 5.724437 6.989090 6.461865 6.222234 5.189580 5.666521 2.777585 2.133635 1.080459 7.251272 6.476207 7.005487 5.326898 4.749505 6.513165 8.881119 7.880819 2.947180 2.888530 5.168714 3.113605 1.801044 0.000000 1.1189861 0.5252632 0.3960464 -10.00105 -9.97000 -9.96574 -9.95679 -9.95219 -9.94172 -9.91027 -9.89460 -1.00705 -0.97665 -0.94477 -0.94045 -0.92924 -0.73226 -0.71588 -0.68852 -0.63124 -0.59988 -0.57288 -0.53889 -0.51882 -0.50563 -0.48650 -0.46907 -0.45687 -0.43710 -0.42600 -0.41261 -0.40683 -0.39907 -0.39008 -0.37541 -0.36842 -0.35433 -0.32683 -0.31928 -0.30416 -0.28919 -0.28392 -0.27492 -0.24916 -0.24669 -0.23701 -0.23574 -0.22303 -0.21062 -0.03243 0.00375 0.04117 0.05427 0.05647 0.07346 0.09513 0.09646 0.10487 0.10907 0.11602 0.12961 0.14118 0.14264 0.14526 0.15480 0.15730 0.17025 0.17321 0.18836 0.18987 0.21305 0.21916 0.22713 0.23162 0.24899 0.26951 0.28029 0.28863 0.29876 0.30479 0.32034 0.33790 0.34450 0.34775 0.35353 0.36389 0.36978 0.37489 0.38626 0.39328 0.41182 0.42855 0.43024 0.44214 0.45166 0.48549 0.48713 0.50349 0.54302 0.55711 0.57014 0.61654 0.63211 0.65338 0.66448 0.70034 0.73993 0.76785 0.77995 0.81055 0.82318 0.84314 0.86053 0.87572 0.88741 0.90678 0.91387 0.93695 0.94176 0.96901 0.99302 1.01883 1.04249 1.05136 1.06088 1.09069 1.10444 1.11235 1.12510 1.14851 1.17224 1.18581 1.19902 1.24177 1.25530 1.34665 1.36949 1.48469 1.53661 1.67243 1.76529 1.81596 1.87090 22.38242 22.40702 22.49591 22.52876 22.57359 22.62174 22.63843 22.69683 41.44343 41.49871 41.53911 41.55289 41.56214 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 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27 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13232 0.85940 0.94230 0.88638 1.16230 1.09565 1.18542 0.33218 0.28477 0.36627 1.13234 0.85937 0.94039 0.90866 1.02336 1.26774 1.14856 0.19309 0.43484 0.37581 1.13231 0.85948 0.94317 0.90953 1.05741 1.15830 1.24181 0.31507 0.37417 0.45525 1.13228 0.85952 0.94202 0.90007 1.17414 1.12816 1.16313 0.38303 0.39378 0.35445 1.13230 0.85953 0.94452 0.89047 1.28565 1.11139 1.06351 0.47963 0.38632 0.26935 1.17440 0.81408 0.74582 0.56293 0.74092 0.88560 0.94221 0.02745 0.07443 0.22016 1.17441 0.81401 0.74891 0.54482 0.86068 0.81953 0.88783 0.07837 0.11178 0.14956 1.17446 0.81392 0.75348 0.54435 0.84805 0.89403 0.81197 0.08333 0.05446 0.12080 1.17455 0.81392 0.77093 0.51573 0.79369 0.79647 0.90907 0.01666 0.10513 0.17092 1.17438 0.81421 0.74700 0.60546 0.95985 0.77458 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AuxInfo=1/0/N:13,12,11,10,8,6,7,9,5,3,4,2,1/CRV:1.3,2.3/rA:27OOOOOCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s1s6;s1s2s7;s5s8;s2;s11;s12;s6;s7;s8;s9;s10;s10;s3;s4;s11;s11;s5;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.432475 0.000000 3.520309 4.448387 0.000000 3.040450 3.644851 2.674408 0.000000 2.843007 4.278216 4.706157 5.563943 0.000000 2.440711 3.019220 1.474660 2.484385 3.863475 0.000000 2.393185 2.391329 2.505527 1.454605 4.746696 1.567738 0.000000 1.498130 3.120798 2.444090 3.201899 2.465887 1.546382 2.470799 0.000000 1.469593 1.454601 3.652804 2.447018 4.083624 2.422769 1.535874 2.405327 0.000000 2.456050 3.520183 3.519424 4.662317 1.462973 2.588787 3.685446 1.535051 3.383414 0.000000 3.022881 1.484232 5.767585 4.856229 4.418649 4.328832 3.763140 4.016529 2.458279 4.106370 0.000000 4.424729 2.415837 6.764376 5.995899 5.431180 5.299418 4.782996 5.198199 3.735676 5.041645 1.505350 0.000000 5.274952 3.550085 7.666774 7.188949 5.631348 6.195490 5.920744 5.928723 4.854933 5.436499 2.528092 1.355572 0.000000 3.129189 3.020409 2.138898 3.377970 4.051725 1.106222 2.207425 2.207946 2.955460 2.619637 4.336834 5.027477 5.812291 0.000000 3.336664 2.477523 3.106352 2.106353 5.555366 2.239232 1.104758 3.395581 2.189583 4.390594 3.915933 4.635045 5.822998 2.417970 0.000000 2.095676 4.131579 2.430372 3.390367 2.731650 2.191688 3.110836 1.103705 3.184588 2.183504 4.965189 6.228344 6.948349 3.017823 4.130118 0.000000 2.069819 2.132152 4.442100 2.600184 4.819353 3.391510 2.231397 3.296328 1.105395 4.339307 2.688298 4.009244 5.199010 4.017082 2.776637 3.876541 0.000000 2.747317 2.938665 3.976100 4.888757 2.132869 2.779557 3.666216 2.173492 3.265864 1.111154 3.470782 4.162882 4.492747 2.455870 4.135805 3.096072 4.275204 0.000000 3.423245 4.443682 3.478239 5.202344 2.058391 2.918187 4.298419 2.181318 4.302390 1.104058 5.136114 5.957136 6.277927 2.795984 4.946057 2.511839 5.296708 1.807711 0.000000 4.351918 4.876734 0.990039 3.147565 5.475892 2.038569 2.932352 3.283895 4.264235 4.177868 6.280625 7.122112 8.028399 2.286448 3.204589 3.386948 5.071997 4.475370 4.013265 0.000000 3.344059 4.304716 2.003761 0.998720 5.520097 2.359679 1.986144 3.104816 3.112518 4.583765 5.555767 6.711293 7.832869 3.326940 2.693504 3.041093 3.428092 4.977924 4.937625 2.519656 0.000000 3.280350 2.115610 6.222023 4.848765 5.067892 4.868899 4.021705 4.537671 2.616977 4.879051 1.113314 2.167305 3.219545 5.067546 4.211028 5.359782 2.362329 4.405077 5.949138 6.784447 5.651247 0.000000 2.796554 2.134440 5.834192 5.244965 3.571761 4.422270 4.177572 3.742557 2.807279 3.562974 1.106990 2.170996 2.675823 4.467247 4.547816 4.620185 3.138893 3.022966 4.620322 6.447897 5.814454 1.800329 0.000000 2.337752 3.874342 4.941411 5.295902 0.993458 3.974678 4.538880 2.524440 3.608780 1.991727 3.818437 4.967607 5.247062 4.297901 5.379315 2.845738 4.177905 2.463990 2.864632 5.770804 5.393639 4.320334 2.923725 0.000000 4.981432 2.684405 6.960134 6.004992 6.305321 5.545634 4.833610 5.723551 4.006660 5.738440 2.211545 1.098616 2.134698 5.231337 4.450933 6.767816 4.202285 4.846058 6.606525 7.203486 6.785083 2.612729 3.123117 5.867524 0.000000 6.316715 4.430965 8.508211 8.057250 6.616672 7.049481 6.762511 6.904153 5.803165 6.366278 3.526597 2.142480 1.095379 6.561573 6.531623 7.948845 6.140876 5.362264 7.133117 8.784829 8.716244 4.143814 3.768489 6.292787 2.486243 0.000000 5.168099 3.908511 7.758326 7.466565 5.049258 6.307391 6.218960 5.787785 5.057907 5.105500 2.793688 2.145783 1.097198 5.975242 6.297438 6.737529 5.440542 4.244100 5.937406 8.207489 8.033612 3.510376 2.481023 4.674795 3.119913 1.867255 0.000000 1.0372295 0.5037995 0.3911626 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5306 LenP2D= 17980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.90D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -688.204843214576 -688.244202666262 -0.039359451686 -688.431016555870 -0.186813889608 -688.441362213825 -0.010345657955 -688.443736456352 -0.002374242526 -688.443902206706 -0.000165750355 -688.443917838881 -0.000015632175 -688.443919980337 -0.000002141456 -688.443977333779 -0.000057353441 -688.443977481287 -0.000000147508 -688.443977507389 -0.000000026103 -688.443977577963 -0.000000070574 -688.443977580131 -0.000000002168 -688.443977580251 -0.000000000120 -688.443977580264 -0.000000000013 -688.443977580267 -0.000000000003 -688.443977580 16 6.860510946455e+02 -3.386863889496e+03 1.126050407201e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.50432935e-01 -5.08966988e-01 8.46437389e-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 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005002302 0.002802244 -0.029304571 0.008836299 -0.008987845 0.013258878 -0.027295191 -0.000606536 -0.005564065 -0.015261055 -0.027488477 -0.014028147 -0.000109034 0.025309015 -0.010736902 0.002364873 0.009593439 0.002723394 0.016968320 -0.000151047 0.000125597 -0.002150695 0.003304050 0.014983230 0.001815509 0.000627995 0.012958954 -0.005756185 -0.000105166 0.008117122 -0.005204891 -0.003175950 0.000945535 -0.010360761 -0.006544095 0.000081294 0.021374099 0.012693804 0.003321550 0.006013372 0.002047043 -0.000557819 0.000160199 0.008184607 -0.006208315 0.001758018 0.000328952 0.012621262 -0.000024447 -0.006968362 0.000581846 -0.003048300 -0.006197133 0.003927065 0.000244104 -0.005944301 0.000056012 -0.001506940 -0.002556819 0.001178861 0.002341369 0.000050553 0.004043567 0.003260609 0.001096509 -0.004494132 0.003109941 0.000993050 -0.002633655 0.002622770 -0.000885844 -0.004576999 0.001403736 0.000149388 0.002074492 0.004067876 0.001296310 0.010274291 -0.000621292 0.001134615 -0.013168347 0.029304571 0.008983058 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -688.464039993742 -688.464052773741 -0.000012779999 -688.464052487267 0.000000286474 -688.464052880405 -0.000000393138 -688.464052885760 -0.000000005355 -688.464052889704 -0.000000003944 -688.464052889815 -0.000000000111 -688.464052889809 0.000000000006 -688.464052890 8 6.853455020496e+02 -3.357772503075e+03 1.111954424968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 -18.803059 -18.780631 -18.779653 -18.760927 -18.754323 -10.002040 -9.983029 -9.965541 -9.961402 -9.956887 -9.946716 -9.917121 -9.906742 -0.986940 -0.967946 -0.931174 -0.929197 -0.914546 -0.728678 -0.721234 -0.689028 -0.629742 -0.602161 -0.559441 -0.538492 -0.512803 -0.502452 -0.478396 -0.468922 -0.449113 -0.436096 -0.423158 -0.418984 -0.404422 -0.389896 -0.385388 -0.377659 -0.357586 -0.345244 -0.330915 -0.324198 -0.303679 -0.293786 -0.288230 -0.277333 -0.259346 -0.246855 -0.239851 -0.228874 -0.224115 -0.212651 -0.043670 -0.007441 0.032626 0.052137 0.066495 0.078801 0.089656 0.093632 0.104799 0.109987 0.114423 0.118646 0.129762 0.134848 0.140417 0.144955 0.147698 0.160159 0.164122 0.173813 0.178014 0.195202 0.208611 0.216574 0.227897 0.239562 0.263001 0.267933 0.277795 0.289554 0.303778 0.312830 0.322322 0.335115 0.337824 0.345621 0.356362 0.361068 0.368789 0.380833 0.384199 0.399732 0.416922 0.423161 0.424722 0.455429 0.470683 0.499783 0.507042 0.528084 0.564387 0.565738 0.610337 0.611690 0.642496 0.698710 0.714315 0.752995 0.773738 0.786908 0.794842 0.827001 0.843823 0.855819 0.866722 0.875864 0.894810 0.915162 0.939839 0.946357 0.970473 0.980536 1.001919 1.025225 1.041625 1.049036 1.054092 1.073698 1.077288 1.105920 1.107941 1.160834 1.168153 1.187863 1.206753 1.234549 1.315295 1.327814 1.423860 1.649367 1.657137 1.695578 1.782571 1.844246 22.367743 22.405648 22.491546 22.536033 22.570310 22.607756 22.629532 22.672440 41.462595 41.493056 41.515635 41.538491 41.556644 29.118456 29.117191 29.117158 29.117958 29.118831 15.959668 15.958999 15.957780 15.957788 15.958771 15.958821 15.956579 15.957070 2.260395 2.513429 2.540868 2.589106 2.673251 1.640287 1.758457 1.754040 1.694031 1.714214 1.710878 1.493767 1.334430 1.636468 1.374355 1.613624 1.446437 1.257357 1.637353 1.437753 1.411377 1.421403 1.463944 1.516754 1.436797 1.516657 2.143195 1.451694 1.897824 2.122562 2.288784 2.242594 2.157507 1.402778 2.189872 2.166843 2.236148 2.270447 1.440621 1.765724 1.866634 1.871802 1.697515 1.890706 1.707436 1.545719 1.428271 1.841315 1.279191 1.211535 1.779049 1.768466 1.680224 1.495849 1.629997 1.426491 1.471063 1.616708 2.100335 1.765280 1.901180 1.112840 1.972850 1.710701 2.191244 1.575327 1.419604 1.500581 1.426039 1.549388 1.768239 1.657399 1.883021 2.002347 1.899795 1.789330 1.739464 2.097125 2.247703 1.861871 1.925896 2.020903 1.994794 1.976232 1.885178 2.040510 1.913925 1.892701 2.600249 2.028372 2.533303 2.423685 2.398837 2.499235 2.502315 2.624778 2.883659 2.852697 2.724560 3.029307 2.848543 2.842712 2.798345 2.836658 2.809264 2.920606 2.820708 2.783703 2.852832 2.842743 2.789120 2.999921 2.756666 2.799616 2.883579 2.835995 2.926828 2.801660 2.727863 2.730533 2.818148 2.919777 2.866353 2.679100 3.067473 2.870852 3.301096 4.801823 4.739215 5.213474 4.951927 5.257316 57.402604 57.409941 57.403446 57.401608 57.394945 57.388154 57.376737 57.394519 105.850940 105.850709 105.845631 105.844329 105.846801 6.853455020496D+02 PT3155.200S Wed Nov 1 09:27:48 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O C C C C C C C C H H H H H H H H H H H H H H -0.246985 -0.284165 -0.446498 -0.430581 -0.422674 -0.188011 -0.189891 -0.098852 -0.067067 -0.362791 -0.292214 -0.095749 -0.571745 0.234105 0.274304 0.283608 0.248342 0.231442 0.215913 0.358347 0.357576 0.224182 0.224321 0.344883 0.250569 0.227776 0.221856 0.00000 -10.00204 -9.98303 -9.96554 -9.96140 -9.95689 -9.94672 -9.91712 -9.90674 -0.98694 -0.96795 -0.93117 -0.92920 -0.91455 -0.72868 -0.72123 -0.68903 -0.62974 -0.60216 -0.55944 -0.53849 -0.51280 -0.50245 -0.47840 -0.46892 -0.44911 -0.43610 -0.42316 -0.41898 -0.40442 -0.38990 -0.38539 -0.37766 -0.35759 -0.34524 -0.33092 -0.32420 -0.30368 -0.29379 -0.28823 -0.27733 -0.25935 -0.24685 -0.23985 -0.22887 -0.22412 -0.21265 -0.04367 -0.00744 0.03263 0.05214 0.06649 0.07880 0.08966 0.09363 0.10480 0.10999 0.11442 0.11865 0.12976 0.13485 0.14042 0.14496 0.14770 0.16016 0.16412 0.17381 0.17801 0.19520 0.20861 0.21657 0.22790 0.23956 0.26300 0.26793 0.27779 0.28955 0.30378 0.31283 0.32232 0.33511 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13243 0.85930 0.94799 0.91229 1.12632 1.11503 1.15850 0.31492 0.33411 0.37347 1.13241 0.85932 0.94499 0.91711 1.00507 1.26270 1.13970 0.20808 0.43125 0.38172 1.13236 0.85946 0.94499 0.91626 1.03826 1.26760 1.12922 0.33511 0.48951 0.34514 1.13233 0.85947 0.94419 0.91333 1.00240 1.22128 1.22036 0.23114 0.46181 0.45589 1.13236 0.85948 0.94798 0.90475 1.27021 1.12928 1.03582 0.46230 0.42496 0.27141 1.17445 0.81406 0.74262 0.58444 0.71311 0.88168 0.95032 0.05049 0.08039 0.24769 1.17443 0.81402 0.74508 0.56412 0.84448 0.85898 0.85362 0.05100 0.14283 0.10292 1.17447 0.81398 0.75079 0.53329 0.85512 0.88997 0.80105 0.12455 0.03300 0.10678 1.17461 0.81393 0.77121 0.51223 0.79462 0.78624 0.89370 0.01351 0.09323 0.16311 1.17440 0.81423 0.74588 0.60230 0.95619 0.80706 0.82789 0.21879 0.07899 0.10196 1.17441 0.81415 0.74854 0.64202 0.78496 0.92311 0.88440 0.04666 0.16456 0.11075 1.17449 0.81416 0.76555 0.43872 0.83802 0.93994 0.79694 0.07600 0.07008 0.14277 1.17448 0.81430 0.75905 0.57673 0.87309 0.92419 0.80549 0.22402 0.13773 0.26627 0.51460 0.23768 0.51520 0.24350 0.51153 0.21643 0.51359 0.22670 0.51244 0.28413 0.51422 0.26306 0.48433 0.15089 0.47026 0.16452 0.51134 0.28754 0.51355 0.27462 0.48206 0.16693 0.51324 0.25295 0.51251 0.26553 0.51208 0.26577 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 O O O O O C C C C C C C C H H H H H H H H H H H H H H -0.274366 -0.282348 -0.457910 -0.442205 -0.438554 -0.239263 -0.151484 -0.083009 -0.016399 -0.327690 -0.293568 -0.056662 -0.555339 0.247721 0.241307 0.272043 0.259707 0.203424 0.222716 0.364778 0.365219 0.201117 0.211835 0.351009 0.233804 0.221964 0.222152 0.00000 3.84726681e-01 -5.53186127e-01 1.10941319e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9779 -1.4061 2.8198 3.2992 -70.7976 -89.9677 -73.5359 5.1763 -9.1934 -4.3192 7.3028 -11.8673 4.5645 5.1763 -9.1934 -4.3192 -1.7246 -8.4970 12.6751 16.5687 -7.5069 25.5505 -14.3698 0.6509 16.6382 10.8055 -2243.3637 -1310.8099 -310.8244 -80.8793 39.2848 -116.4709 -32.0263 -51.5453 -31.1322 -527.7033 -390.7059 -214.0591 -21.5342 -46.0767 -39.9828 0 -688.4640529 7.512E-9 1.738E-5 5.4294508,-8.8230647,3.3936139,3.8484734,-6.8350548,-3.211243 C01 [X(C8H14O5)] 0.3847267 -0.5531861 1.1094132 @ -0.000017957 -0.000011532 0.000005402 -0.000041948 0.000018160 -0.000051541 -0.000038623 -0.000042104 0.000018487 0.000011789 -0.000002993 -0.000013625 0.000005035 -0.000000846 -0.000015391 0.000032026 0.000003637 -0.000018420 -0.000003184 -0.000002570 0.000030689 -0.000007400 -0.000004020 0.000003366 0.000045774 -0.000043220 0.000010600 -0.000010955 0.000016257 0.000032960 0.000006273 -0.000024685 -0.000005429 0.000027264 0.000012500 0.000004031 -0.000021994 -0.000018884 -0.000020609 -0.000013369 0.000000817 0.000000494 -0.000004581 0.000004836 0.000005592 0.000010383 -0.000007536 -0.000002583 0.000003887 0.000020819 -0.000008104 -0.000009610 -0.000006832 -0.000014875 -0.000000369 -0.000006805 -0.000000724 0.000009104 0.000001743 0.000002618 0.000025078 0.000014071 -0.000010759 0.000003441 0.000012978 0.000008005 -0.000009782 0.000011519 0.000013187 -0.000003214 0.000013348 0.000005778 -0.000005475 0.000004501 0.000004509 0.000001700 0.000021514 0.000009534 0.000006708 0.000015329 0.000006807 176.08259999999996 AuxInfo=1/0/N:13,12,11,10,8,6,7,9,5,3,4,2,1/CRV:1.3,2.3/rA:27OOOOOCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s1s6;s1s2s7;s5s8;s2;s11;s12;s6;s7;s8;s9;s10;s10;s3;s4;s11;s11;s5;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000195755 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H14O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.08259999999996 0 1 AuxInfo=1/0/N:13,12,11,10,8,6,7,9,5,3,4,2,1/CRV:1.3,2.3/rA:27OOOOOCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s1s6;s1s2s7;s5s8;s2;s11;s12;s6;s7;s8;s9;s10;s10;s3;s4;s11;s11;s5;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18053.inp" -scrdir="/scratch/" chk=000195755-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 000195755 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 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000280 0.000067 0.090741 0.032349 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.881405e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 872.0085561921 158 368 158 51 51 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 27 27 27 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 0 176.08259999999996 AuxInfo=1/0/N:13,12,11,10,8,6,7,9,5,3,4,2,1/CRV:1.3,2.3/rA:27OOOOOCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s1s6;s1s2s7;s5s8;s2;s11;s12;s6;s7;s8;s9;s10;s10;s3;s4;s11;s11;s5;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.432475 0.000000 3.520309 4.448387 0.000000 3.040450 3.644850 2.674408 0.000000 2.843006 4.278215 4.706157 5.563943 0.000000 2.440712 3.019220 1.474661 2.484385 3.863475 0.000000 2.393185 2.391329 2.505527 1.454605 4.746695 1.567738 0.000000 1.498131 3.120798 2.444090 3.201898 2.465887 1.546382 2.470799 0.000000 1.469593 1.454601 3.652804 2.447018 4.083624 2.422770 1.535874 2.405327 0.000000 2.456050 3.520183 3.519424 4.662316 1.462974 2.588787 3.685445 1.535051 3.383414 0.000000 3.022881 1.484232 5.767586 4.856229 4.418649 4.328832 3.763140 4.016529 2.458279 4.106370 0.000000 4.424728 2.415837 6.764376 5.995899 5.431180 5.299418 4.782997 5.198199 3.735676 5.041645 1.505350 0.000000 5.274951 3.550085 7.666774 7.188948 5.631347 6.195490 5.920744 5.928723 4.854932 5.436498 2.528092 1.355572 0.000000 3.129189 3.020409 2.138897 3.377970 4.051725 1.106221 2.207424 2.207945 2.955459 2.619637 4.336834 5.027477 5.812291 0.000000 3.336664 2.477523 3.106352 2.106353 5.555366 2.239232 1.104758 3.395582 2.189583 4.390594 3.915933 4.635046 5.822998 2.417970 0.000000 2.095676 4.131579 2.430372 3.390367 2.731651 2.191689 3.110836 1.103705 3.184588 2.183504 4.965189 6.228344 6.948349 3.017823 4.130118 0.000000 2.069819 2.132151 4.442100 2.600184 4.819353 3.391511 2.231397 3.296329 1.105395 4.339307 2.688298 4.009244 5.199010 4.017082 2.776638 3.876541 0.000000 2.747317 2.938665 3.976100 4.888757 2.132869 2.779557 3.666217 2.173492 3.265865 1.111154 3.470783 4.162883 4.492748 2.455870 4.135806 3.096073 4.275205 0.000000 3.423245 4.443681 3.478238 5.202343 2.058391 2.918186 4.298418 2.181317 4.302389 1.104058 5.136114 5.957136 6.277927 2.795984 4.946057 2.511839 5.296707 1.807710 0.000000 4.351919 4.876734 0.990039 3.147565 5.475892 2.038569 2.932352 3.283895 4.264235 4.177868 6.280625 7.122112 8.028399 2.286448 3.204589 3.386948 5.071997 4.475370 4.013265 0.000000 3.344060 4.304716 2.003761 0.998721 5.520096 2.359680 1.986144 3.104815 3.112518 4.583764 5.555768 6.711293 7.832869 3.326939 2.693504 3.041092 3.428093 4.977924 4.937624 2.519655 0.000000 3.280350 2.115609 6.222023 4.848764 5.067891 4.868899 4.021705 4.537671 2.616977 4.879050 1.113314 2.167305 3.219546 5.067546 4.211028 5.359782 2.362329 4.405077 5.949137 6.784447 5.651248 0.000000 2.796554 2.134440 5.834192 5.244965 3.571761 4.422270 4.177572 3.742558 2.807279 3.562974 1.106990 2.170996 2.675823 4.467247 4.547816 4.620186 3.138893 3.022967 4.620322 6.447897 5.814454 1.800329 0.000000 2.337752 3.874341 4.941411 5.295901 0.993458 3.974677 4.538880 2.524440 3.608780 1.991726 3.818437 4.967607 5.247062 4.297901 5.379315 2.845738 4.177905 2.463989 2.864631 5.770805 5.393639 4.320334 2.923725 0.000000 4.981432 2.684406 6.960134 6.004992 6.305321 5.545634 4.833611 5.723551 4.006660 5.738440 2.211545 1.098616 2.134698 5.231337 4.450934 6.767817 4.202285 4.846059 6.606525 7.203486 6.785083 2.612729 3.123116 5.867523 0.000000 6.316714 4.430965 8.508210 8.057249 6.616671 7.049480 6.762511 6.904153 5.803165 6.366278 3.526597 2.142479 1.095379 6.561573 6.531623 7.948845 6.140876 5.362264 7.133116 8.784829 8.716244 4.143813 3.768489 6.292787 2.486242 0.000000 5.168098 3.908511 7.758326 7.466564 5.049257 6.307391 6.218960 5.787786 5.057907 5.105500 2.793687 2.145783 1.097198 5.975243 6.297438 6.737529 5.440542 4.244100 5.937406 8.207489 8.033612 3.510376 2.481023 4.674795 3.119913 1.867255 0.000000 C8H14O5 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 0 176.08259999999996 AuxInfo=1/0/N:13,12,11,10,8,6,7,9,5,3,4,2,1/CRV:1.3,2.3/rA:27OOOOOCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s1s6;s1s2s7;s5s8;s2;s11;s12;s6;s7;s8;s9;s10;s10;s3;s4;s11;s11;s5;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0372297 0.5037996 0.3911626 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= 5671 NPrTT= 28756 LenC2= 5306 LenP2D= 17980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.90D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -688.243186034832 -688.272182495705 -0.028996460873 -688.449480145106 -0.177297649401 -688.461018134765 -0.011537989659 -688.463667741211 -0.002649606446 -688.463917321854 -0.000249580643 -688.463930194330 -0.000012872476 -688.463932947560 -0.000002753230 -688.463995694887 -0.000062747327 -688.463995839578 -0.000000144691 -688.463995935575 -0.000000095997 -688.463996049905 -0.000000114330 -688.463996056799 -0.000000006893 -688.463996057098 -0.000000000299 -688.463996057139 -0.000000000041 -688.463996057169 -0.000000000030 -688.463996057 16 6.853457089678e+02 -3.357772988665e+03 1.111954727448e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 402653184 MDV= 323661888 LenX= 323661888 LenY= 323636483 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913394. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.50D-15 1.19D-09 XBig12= 1.21D+02 4.91D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.50D-15 1.19D-09 XBig12= 1.82D+01 1.16D+00. 81 vectors produced by pass 2 Test12= 6.50D-15 1.19D-09 XBig12= 7.82D-02 4.74D-02. 81 vectors produced by pass 3 Test12= 6.50D-15 1.19D-09 XBig12= 3.11D-05 7.52D-04. 46 vectors produced by pass 4 Test12= 6.50D-15 1.19D-09 XBig12= 4.35D-09 6.64D-06. 3 vectors produced by pass 5 Test12= 6.50D-15 1.19D-09 XBig12= 3.39D-13 6.77D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 373 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.282 8.176 98.854 4.111 1.954 82.497 179.570 18.839 161.235 11.331 3.687 140.722 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1060.200S Wed Nov 1 09:33:30 2017 -18.80306 -18.78063 -18.77964 -18.76092 -18.75433 -10.00203 -9.98303 -9.96554 -9.96139 -9.95689 -9.94671 -9.91711 -9.90673 -0.98693 -0.96794 -0.93117 -0.92919 -0.91454 -0.72868 -0.72123 -0.68902 -0.62974 -0.60216 -0.55944 -0.53849 -0.51280 -0.50245 -0.47839 -0.46892 -0.44911 -0.43610 -0.42315 -0.41898 -0.40442 -0.38990 -0.38538 -0.37766 -0.35758 -0.34524 -0.33091 -0.32420 -0.30368 -0.29378 -0.28823 -0.27733 -0.25934 -0.24685 -0.23985 -0.22887 -0.22411 -0.21265 -0.04367 -0.00745 0.03263 0.05213 0.06650 0.07880 0.08964 0.09364 0.10480 0.11000 0.11443 0.11865 0.12977 0.13485 0.14042 0.14497 0.14770 0.16017 0.16413 0.17381 0.17801 0.19521 0.20862 0.21658 0.22790 0.23957 0.26302 0.26798 0.27780 0.28957 0.30377 0.31282 0.32233 0.33513 0.33785 0.34563 0.35636 0.36107 0.36880 0.38085 0.38421 0.39972 0.41697 0.42315 0.42473 0.45542 0.47071 0.49983 0.50705 0.52811 0.56440 0.56575 0.61033 0.61172 0.64250 0.69871 0.71431 0.75299 0.77374 0.78691 0.79486 0.82700 0.84383 0.85582 0.86674 0.87586 0.89482 0.91517 0.93984 0.94637 0.97046 0.98052 1.00192 1.02523 1.04162 1.04905 1.05411 1.07372 1.07728 1.10593 1.10794 1.16084 1.16816 1.18787 1.20676 1.23456 1.31530 1.32781 1.42386 1.64936 1.65714 1.69560 1.78257 1.84423 22.36775 22.40565 22.49156 22.53603 22.57031 22.60776 22.62954 22.67244 41.46259 41.49305 41.51564 41.53850 41.55665 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 O O O O O C C C C C C C C H H H H H H H H H H H H H H -0.274472 -0.282419 -0.457924 -0.442212 -0.438594 -0.239479 -0.151482 -0.082910 -0.016078 -0.327527 -0.293593 -0.056650 -0.555350 0.247808 0.241316 0.272001 0.259623 0.203368 0.222677 0.364785 0.365208 0.201119 0.211836 0.351022 0.233813 0.221953 0.222162 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O O C C C C C C C C -0.274472 -0.282419 -0.093139 -0.077004 -0.087572 0.008329 0.089834 0.189091 0.243546 0.098518 0.119362 0.177163 -0.111236 0.00000 2.34250663e-01 -6.28416245e-01 1.11144834e+00 1.24282466e+02 8.17615154e+00 9.88536067e+01 4.11070741e+00 1.95394452e+00 8.24968182e+01 -12.4905 -0.0008 -0.0007 0.0006 2.4840 12.5036 24.0353 37.0298 49.9853 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5301 36.9001 49.9292 86.5083 100.6377 109.6711 160.5424 187.3971 235.1587 251.3397 282.1325 298.5628 309.8743 358.2563 367.4031 443.1141 467.8677 508.4752 538.6169 556.9876 579.9901 643.1651 714.9012 754.3033 792.7610 853.1142 885.1881 900.0418 941.7264 954.4924 965.0747 972.4973 989.6318 1001.4142 1012.4735 1026.4020 1028.1334 1047.1516 1072.4208 1094.7433 1147.0649 1175.2025 1181.5307 1206.3849 1213.1288 1250.5806 1269.6036 1280.1595 1281.5398 1296.4816 1304.2041 1321.4677 1338.4759 1356.7062 1372.9935 1380.3547 1389.5666 1432.2677 1464.5877 1473.3695 1664.1485 2932.8105 2960.5349 3021.8285 3022.8462 3038.3929 3042.0343 3054.3983 3071.1822 3091.7726 3118.3590 3202.2527 3432.3821 3528.4675 3576.7695 4.1874 5.0990 2.7377 4.0086 3.3556 3.1889 3.6971 3.8853 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