Gaussian 09 GINC-KIMIK2063 CBGUSER 000293503 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 432.1214383999998 0 1 AuxInfo=1/0/N:19,20,27,28,21,22,17,18,23,24,25,26,1,2,3,4,5,6,7,8,9,10,11,12,16,15,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16,17,18,19,20,21,22,23,24)(27,28)/CRV:3.3,4.3,5.3,6.3,25.2,26.2/rA:36FFFFFFFFFFFFOON2N2CCCCC3C3CCCCC3C3HHHHHHHH/rB:;;;;;;;;;;;;;;;s13;s14;s17;s18;s15s19;s15s20;s1s2s3s17;s4s5s6s17;s7s8s9s18;s10s11s12s18;s16s21;s16s22;s19;s19;s20;s20;s27;s28;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3598.inp" -scrdir="/scratch/" chk=000293503.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 000293503 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 19 19 19 19 19 19 19 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 1 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 6 7 8 9 10 11 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 22 27 28 23 23 23 24 24 24 25 25 25 26 26 26 17 35 18 36 21 22 27 28 19 23 24 20 25 26 21 29 30 22 31 32 27 28 33 34 1.3359 1.3369 1.3433 1.3361 1.3366 1.3381 1.3368 1.3374 1.3422 1.3392 1.3384 1.3339 1.4175 0.9909 1.4153 0.9911 1.3582 1.3614 1.3516 1.3565 1.5349 1.5703 1.5659 1.5359 1.57 1.5682 1.5023 1.1235 1.1163 1.5005 1.1216 1.1177 1.4213 1.4161 1.0997 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 17 18 21 27 13 13 13 19 19 23 14 14 14 20 20 25 17 17 17 21 21 29 18 18 18 22 22 31 15 15 19 15 15 20 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 8 9 10 10 10 11 11 12 16 16 21 16 16 22 13 14 15 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 35 36 22 28 19 23 24 23 24 24 20 25 26 25 26 26 21 29 30 29 30 30 22 31 32 31 32 32 19 27 27 20 28 28 2 3 17 3 17 17 5 6 17 6 17 17 8 9 18 9 18 18 11 12 18 12 18 18 21 33 33 22 34 34 111.9233 112.2781 118.0064 117.8297 112.4486 108.0151 101.2207 110.3029 112.9342 111.5418 113.2243 107.7823 100.4139 112.4384 111.0602 111.2917 114.5844 110.1636 110.6229 109.1832 107.8253 103.8946 114.5106 109.858 109.5028 109.3737 108.572 104.5435 116.2057 120.7641 122.9919 117.0638 120.7398 122.1847 105.3781 103.9156 113.5759 104.3681 115.0106 113.476 104.6468 105.2197 112.0456 104.6237 115.108 114.2018 104.6512 104.683 115.2247 103.896 114.664 112.5425 104.3806 104.6074 113.8688 105.5497 114.5634 112.8867 121.2915 116.998 121.6872 121.3582 116.4426 122.1898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 35 35 35 36 36 36 22 22 21 21 28 28 27 27 13 13 13 23 23 23 24 24 24 13 13 13 19 19 19 24 24 24 13 13 13 19 19 19 23 23 23 14 14 14 25 25 25 26 26 26 14 14 14 20 20 20 26 26 26 14 14 14 20 20 20 25 25 25 17 17 29 29 30 30 18 18 31 31 32 32 15 15 19 19 15 15 20 20 13 13 13 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 17 17 17 18 18 18 21 21 22 22 27 27 28 28 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 21 21 21 21 21 21 22 22 22 22 22 22 27 27 27 27 28 28 28 28 19 23 24 20 25 26 19 27 20 28 21 33 22 34 21 29 30 21 29 30 21 29 30 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 22 31 32 22 31 32 22 31 32 7 8 9 7 8 9 7 8 9 10 11 12 10 11 12 10 11 12 15 27 15 27 15 27 15 28 15 28 15 28 16 33 16 33 16 34 16 34 -57.7882 64.16 -178.5723 51.9767 -73.0396 170.4304 -177.7114 0.1033 -179.7213 -0.9383 -0.2996 -178.5739 -0.545 178.3588 -63.2558 173.1755 58.8751 176.1038 52.5351 -61.7653 50.5373 -73.0315 172.6681 40.6533 162.178 -77.7452 163.9146 -74.5608 45.516 -69.734 51.7906 171.8674 42.0255 -77.3831 161.5325 -78.4154 162.1759 41.0916 156.6887 37.28 -83.8043 -68.5872 167.8874 53.6097 53.8756 -69.6497 176.0726 179.3259 55.8005 -58.4771 174.772 -63.6282 54.844 49.2875 170.8873 -70.6405 -76.0366 45.5632 164.0355 -77.3557 162.5874 41.7315 42.6712 -77.3857 161.7584 168.7602 48.7033 -72.1526 -129.0276 53.2113 -4.9358 177.3031 107.3325 -70.4286 -104.183 77.0529 19.6016 -159.1625 133.1148 -45.6493 0.5399 178.7329 178.2022 -3.6049 1.2033 -177.6369 179.9229 1.0827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 216 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 36 36 36 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= 17020 NPrTT= 90712 LenC2= 13109 LenP2D= 41087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.03D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00229 0.00279 0.00359 0.00491 0.00578 0.00670 0.00791 0.00840 0.01412 0.01480 0.01496 0.01819 0.01977 0.02091 0.02153 0.02269 0.04146 0.04172 0.04502 0.05191 0.05390 0.05473 0.05908 0.06518 0.06962 0.07159 0.07636 0.07947 0.08166 0.08299 0.08501 0.09018 0.09218 0.09367 0.09527 0.09797 0.12959 0.13016 0.15441 0.15967 0.16006 0.16072 0.16885 0.17188 0.17274 0.18300 0.21605 0.22852 0.23262 0.23496 0.23915 0.24161 0.24649 0.24939 0.24993 0.25004 0.25032 0.25064 0.25208 0.25347 0.25551 0.25736 0.25907 0.26371 0.26800 0.27343 0.28670 0.29988 0.30778 0.31267 0.31407 0.31536 0.31888 0.32234 0.32577 0.32823 0.33357 0.33836 0.34069 0.39784 0.42657 0.42803 0.44745 0.46166 0.49326 0.49678 0.49815 0.51308 0.53039 0.53654 0.54095 0.55903 0.56880 0.57173 0.57622 0.57786 0.57949 0.57980 0.58015 0.58187 0.58661 RFO step: Lambda=-3.49708499D-07. 1 2 3 0.00239971 0.00000347 0.00000000 0.00000286 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.63518 2.64786 2.70842 2.65449 2.64326 2.66868 2.64860 2.64681 2.69184 2.66307 2.67381 2.63291 2.74406 1.87584 2.73810 1.87642 2.58021 2.58492 2.57427 2.58167 2.95187 2.96603 2.94723 2.95923 2.96773 2.95073 2.86675 2.08378 2.09062 2.86371 2.08264 2.08490 2.68673 2.68382 2.06580 2.06991 1.91507 1.91700 2.05634 2.03758 1.97361 1.89980 1.82209 1.87638 1.95322 1.93903 1.98105 1.90272 1.81359 1.93385 1.89604 1.93337 2.01713 1.90972 1.85869 1.87391 1.91626 1.88465 1.98972 1.91134 1.85385 1.89962 1.90942 1.89785 2.02356 2.10681 2.15224 2.04707 2.10633 2.12970 1.88409 1.85510 2.00229 1.86483 1.98051 1.86805 1.86545 1.87486 1.93892 1.87528 1.97774 1.92710 1.87483 1.87067 1.98112 1.85720 1.98327 1.88972 1.86597 1.86790 1.92872 1.88140 1.92462 1.99007 2.12878 2.03137 2.12285 2.12769 2.03467 2.12068 -1.26117 0.82291 2.89476 1.11072 -1.05390 -3.11610 -3.14001 -0.03368 3.12542 -0.03077 -0.03050 3.13081 -0.03531 3.08847 -1.01258 -3.12972 1.12062 -3.11009 1.05595 -0.97689 1.03929 -1.07785 -3.11069 1.08545 -3.02060 -0.96786 -3.05406 -0.87692 1.17582 -0.91148 1.26566 -2.96479 1.06469 -1.03571 -3.14024 -1.07595 3.10684 1.00231 3.10964 1.00925 -1.09528 -0.95920 -3.09192 1.14471 1.18841 -0.94431 -2.99086 -2.96713 1.18333 -0.86322 2.94915 -1.18481 0.87440 0.75689 2.90611 -1.31786 -1.34875 0.80047 2.85969 -1.20344 3.02050 0.90128 0.91087 -1.14838 3.01559 3.03882 0.97957 -1.13965 -1.98079 1.19708 0.15551 -2.94980 2.20018 -0.90513 -1.79945 1.35696 0.33970 -2.78708 2.41120 -0.71558 0.06729 -3.09504 -3.11226 0.00860 0.06827 -3.05463 -3.08863 0.07165 -0.00007 0.00006 0.00003 -0.00004 0.00008 -0.00003 0.00002 -0.00004 0.00000 0.00001 0.00008 -0.00004 -0.00003 0.00000 -0.00010 -0.00002 -0.00001 0.00000 -0.00004 -0.00002 0.00006 0.00007 0.00006 0.00005 0.00006 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00008 -0.00005 0.00000 -0.00001 0.00003 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00005 -0.00006 0.00003 -0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00001 0.00009 -0.00003 -0.00004 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0.00000 -0.00013 -0.00005 0.00003 0.00013 -0.00015 -0.00004 -0.00002 0.00006 0.00008 -0.00012 0.00005 0.00000 -0.00015 0.00015 0.00672 0.00672 0.00691 -0.00097 -0.00107 -0.00130 -0.00010 -0.00006 0.00042 0.00033 0.00020 -0.00017 0.00007 -0.00002 0.00090 0.00089 0.00102 0.00128 0.00127 0.00141 0.00078 0.00077 0.00091 -0.00041 -0.00037 -0.00066 -0.00011 -0.00007 -0.00035 -0.00009 -0.00005 -0.00033 0.00007 0.00044 0.00054 -0.00025 0.00011 0.00021 -0.00050 -0.00013 -0.00003 0.00151 0.00126 0.00142 0.00149 0.00124 0.00139 0.00160 0.00135 0.00150 -0.00020 -0.00018 -0.00030 -0.00030 -0.00028 -0.00040 -0.00007 -0.00005 -0.00017 -0.00130 -0.00123 -0.00120 -0.00132 -0.00125 -0.00122 -0.00129 -0.00122 -0.00119 0.00116 0.00112 0.00098 0.00094 0.00080 0.00076 -0.00140 -0.00131 -0.00138 -0.00129 -0.00113 -0.00104 -0.00021 0.00018 -0.00017 0.00022 -0.00035 -0.00025 -0.00044 -0.00034 2.63498 2.64805 2.70823 2.65421 2.64375 2.66835 2.64858 2.64667 2.69183 2.66319 2.67398 2.63270 2.74423 1.87587 2.73791 1.87639 2.58015 2.58496 2.57409 2.58171 2.95216 2.96603 2.94741 2.95991 2.96775 2.95071 2.86671 2.08377 2.09061 2.86358 2.08260 2.08487 2.68682 2.68379 2.06585 2.06993 1.91442 1.91686 2.05638 2.03758 1.97412 1.89921 1.82188 1.87644 1.95295 1.93953 1.98115 1.90260 1.81365 1.93395 1.89570 1.93359 2.01709 1.90951 1.85904 1.87406 1.91617 1.88446 1.98994 1.91112 1.85352 1.89981 1.90941 1.89797 2.02376 2.10674 2.15211 2.04702 2.10631 2.12975 1.88408 1.85533 2.00233 1.86464 1.98054 1.86796 1.86525 1.87508 1.93901 1.87523 1.97749 1.92730 1.87490 1.87076 1.98116 1.85719 1.98314 1.88967 1.86600 1.86804 1.92857 1.88135 1.92460 1.99013 2.12886 2.03126 2.12290 2.12769 2.03453 2.12082 -1.25445 0.82963 2.90167 1.10975 -1.05498 -3.11740 -3.14011 -0.03375 3.12584 -0.03044 -0.03029 3.13064 -0.03524 3.08844 -1.01168 -3.12883 1.12165 -3.10881 1.05723 -0.97548 1.04007 -1.07708 -3.10978 1.08504 -3.02097 -0.96851 -3.05417 -0.87699 1.17547 -0.91157 1.26561 -2.96512 1.06476 -1.03527 -3.13970 -1.07620 3.10696 1.00252 3.10915 1.00912 -1.09531 -0.95769 -3.09066 1.14612 1.18990 -0.94307 -2.98947 -2.96553 1.18469 -0.86171 2.94895 -1.18499 0.87410 0.75659 2.90583 -1.31826 -1.34882 0.80042 2.85951 -1.20474 3.01927 0.90008 0.90955 -1.14963 3.01437 3.03753 0.97835 -1.14084 -1.97964 1.19820 0.15649 -2.94886 2.20097 -0.90437 -1.80085 1.35564 0.33832 -2.78837 2.41008 -0.71661 0.06708 -3.09486 -3.11242 0.00882 0.06792 -3.05488 -3.08907 0.07131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000027 0.008917 0.002401 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.042843e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 6 7 8 9 10 11 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 22 27 28 23 23 23 24 24 24 25 25 25 26 26 26 17 35 18 36 21 22 27 28 19 23 24 20 25 26 21 29 30 22 31 32 27 28 33 34 1.3945 1.4012 1.4332 1.4047 1.3988 1.4122 1.4016 1.4006 1.4245 1.4092 1.4149 1.3933 1.4521 0.9927 1.4489 0.993 1.3654 1.3679 1.3622 1.3662 1.5621 1.5696 1.5596 1.566 1.5705 1.5615 1.517 1.1027 1.1063 1.5154 1.1021 1.1033 1.4218 1.4202 1.0932 1.0953 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 17 18 21 27 13 13 13 19 19 23 14 14 14 20 20 25 17 17 17 21 21 29 18 18 18 22 22 31 15 15 19 15 15 20 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 8 9 10 10 10 11 11 12 16 16 21 16 16 22 13 14 15 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 35 36 22 28 19 23 24 23 24 24 20 25 26 25 26 26 21 29 30 29 30 30 22 31 32 31 32 32 19 27 27 20 28 28 2 3 17 3 17 17 5 6 17 6 17 17 8 9 18 9 18 18 11 12 18 12 18 18 21 33 33 22 34 34 109.7252 109.8361 117.8198 116.7448 113.0798 108.8505 104.398 107.5086 111.9114 111.098 113.5057 109.018 103.9108 110.8017 108.6354 110.7738 115.5731 109.4186 106.4951 107.367 109.7934 107.9822 114.0024 109.5118 106.2175 108.8401 109.4017 108.7385 115.9415 120.7113 123.3142 117.2883 120.6836 122.0226 107.9504 106.2895 114.7226 106.8471 113.475 107.0316 106.8824 107.4215 111.0922 107.4455 113.3163 110.4148 107.4197 107.1815 113.5098 106.4096 113.6332 108.2731 106.9124 107.023 110.5077 107.796 110.2726 114.0228 121.9703 116.3891 121.6306 121.9078 116.5782 121.5058 -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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 35 35 35 36 36 36 22 22 21 21 28 28 27 27 13 13 13 23 23 23 24 24 24 13 13 13 19 19 19 24 24 24 13 13 13 19 19 19 23 23 23 14 14 14 25 25 25 26 26 26 14 14 14 20 20 20 26 26 26 14 14 14 20 20 20 25 25 25 17 17 29 29 30 30 18 18 31 31 32 32 15 15 19 19 15 15 20 13 13 13 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 17 17 17 18 18 18 21 21 22 22 27 27 28 28 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 21 21 21 21 21 21 22 22 22 22 22 22 27 27 27 27 28 28 28 19 23 24 20 25 26 19 27 20 28 21 33 22 34 21 29 30 21 29 30 21 29 30 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 22 31 32 22 31 32 22 31 32 7 8 9 7 8 9 7 8 9 10 11 12 10 11 12 10 11 12 15 27 15 27 15 27 15 28 15 28 15 28 16 33 16 33 16 34 16 -72.2597 47.1493 165.8573 63.6397 -60.3842 -178.5393 -179.9091 -1.9299 179.0735 -1.7632 -1.7473 179.3822 -2.023 176.9562 -58.0167 -179.3197 64.2069 -178.1953 60.5017 -55.9717 59.547 -61.7561 -178.2295 62.1916 -173.0675 -55.4542 -174.9848 -50.2438 67.3695 -52.2241 72.5169 -169.8698 61.002 -59.3417 -179.9224 -61.6474 178.0089 57.4281 178.1695 57.8258 -62.7549 -54.9582 -177.1542 65.5869 68.0911 -54.105 -171.3639 -170.0038 67.8001 -49.4588 168.9737 -67.8847 50.0995 43.3664 166.508 -75.5078 -77.2778 45.8638 163.848 -68.9519 173.0618 51.6397 52.1892 -65.7971 172.7808 174.1113 56.125 -65.2971 -113.4912 68.5879 8.91 -169.0109 126.0608 -51.8601 -103.1009 77.7479 19.4635 -159.6877 138.1517 -40.9995 3.8555 -177.3328 -178.3191 0.4926 3.9116 -175.0177 -176.9655 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 432.1214383999998 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4.162290 6.330827 5.604270 4.743760 5.330448 3.686828 4.693251 5.453780 5.620327 5.190402 3.167394 2.422975 1.366161 5.118461 3.347693 4.246687 2.568250 2.730121 1.420216 6.583026 5.172652 4.124339 4.651193 2.323171 0.000000 4.033089 2.511138 3.345131 3.395260 4.124695 2.643731 4.432883 6.210095 4.410364 7.527374 6.738307 7.862249 3.447308 6.315368 2.456103 4.556012 2.191184 5.560034 1.102688 4.741674 2.125066 3.821113 2.748316 2.838037 5.018582 6.837307 3.446079 4.679503 0.000000 4.004716 3.052795 2.484925 3.997944 4.618225 3.940790 5.526731 6.860033 4.748028 8.410982 7.913992 8.646685 2.767072 6.681097 3.207900 4.154955 2.155295 6.286208 1.106308 5.618229 2.159145 4.373674 2.665253 3.511389 5.750554 7.742031 2.847795 4.752863 1.786915 0.000000 7.905896 6.653376 7.670326 4.650030 6.552397 4.844588 2.497780 4.007503 3.467800 3.260999 2.709438 4.155708 6.590692 3.451317 2.533157 4.565845 5.757189 2.195376 4.808931 1.102087 3.888746 2.142361 6.890032 5.322853 2.766779 2.833086 4.720788 3.432327 4.430600 5.619229 0.000000 8.854023 7.919758 8.599344 5.056228 7.213878 5.939501 3.868663 4.602956 4.080438 2.338982 3.187907 3.916500 7.042306 2.781441 3.277297 4.089689 6.541141 2.152787 5.689571 1.103282 4.419664 2.150461 7.892209 6.079228 3.502358 2.627766 4.741626 2.754008 5.619493 6.458256 1.792498 0.000000 5.482165 5.425647 4.427127 3.776195 5.085910 5.143638 6.483072 7.373315 5.165373 7.891242 8.179881 8.514525 2.713043 6.016443 3.417048 2.091535 3.287414 6.112049 2.848269 5.337777 2.201503 3.823099 4.538889 4.158434 6.192471 7.601758 1.093175 3.301914 3.877421 2.810237 5.795378 5.816076 0.000000 8.632744 8.071682 8.025628 4.990581 7.204831 6.537469 5.269417 5.542466 4.223431 4.259939 5.459380 5.350353 6.153374 2.907703 3.418260 2.098867 6.162074 3.395881 5.340184 2.819210 3.823994 2.200615 7.650846 6.115216 4.476374 4.472908 3.304069 1.095349 5.751778 5.835361 3.828073 2.636431 4.181109 0.000000 3.081566 3.843273 2.304961 3.757606 3.645975 4.409193 7.822000 9.192577 7.014116 9.935635 9.824646 10.603592 0.992654 8.377657 4.805763 4.678906 2.016665 8.135580 2.806664 7.159559 3.509969 5.746250 2.540703 3.259283 7.970842 9.569587 3.441540 5.677078 3.772754 2.652817 7.244272 7.715744 2.766491 6.648961 0.000000 9.465912 8.344164 8.443823 6.460940 8.554566 7.348057 3.886999 3.320869 2.381418 3.761098 4.413929 3.669871 7.320714 0.992960 3.727501 3.541870 7.007406 2.015396 5.724332 2.748407 4.405789 2.725148 8.247398 7.250958 2.642981 3.266693 4.299382 2.633313 5.840968 5.979577 3.717627 3.158525 5.189879 2.537054 7.633008 0.000000 0.3628180 0.0767440 0.0753147 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= 280 280 280 280 280 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 17020 NPrTT= 90712 LenC2= 13104 LenP2D= 40939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.11D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 279 279 279 279 279 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1917.64571725196 -1917.64883187778 -0.003114625820 -1918.09256745762 -0.443735579842 -1918.10452283669 -0.011955379071 -1918.11170536596 -0.007182529266 -1918.11365031747 -0.001944951510 -1918.11379813535 -0.000147817881 -1918.11380901611 -0.000010880764 -1918.11378585998 0.000023156128 -1918.11378812885 -0.000002268866 -1918.11378681411 0.000001314739 -1918.11378884585 -0.000002031743 -1918.11378887633 -0.000000030476 -1918.11378887688 -0.000000000548 -1918.11378887705 -0.000000000177 -1918.11378887714 -0.000000000084 -1918.11378888 16 1.912742417241e+03 -1.075292398007e+04 3.812812335240e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285022 IEndB= 285022 NGot= 402653184 MDV= 402472715 LenX= 402472715 LenY= 402384658 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.60993295e-01 -9.00553906e-01 -5.50775652e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 9 9 9 9 9 9 9 9 9 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.056070341 -0.030271525 0.023694908 0.021220791 0.060756372 0.031359487 0.017528762 -0.010387478 -0.070507600 0.028292002 -0.060219842 0.014151140 -0.067041947 0.009446540 0.014150839 0.043523096 0.056526945 0.005347231 -0.032967161 0.061356626 0.014473256 0.062304147 0.002426638 -0.030413160 -0.041695878 -0.059171154 -0.012239723 -0.001582206 -0.018916931 0.068044932 -0.024147251 0.066150138 -0.016857404 0.047438330 -0.024338359 -0.039790402 -0.011342221 -0.025840417 -0.008995920 0.005959170 -0.028729003 -0.002113465 -0.000454490 0.004594746 -0.000880660 0.001185390 -0.011627926 0.001118600 -0.002091857 0.008040470 -0.003135813 0.004246776 0.007968653 0.000815196 0.004910143 0.021478516 -0.009711358 -0.001986370 0.019506759 0.019974015 0.002652506 -0.002869997 0.001513351 -0.001007405 -0.002729830 0.001863539 0.018003402 -0.015613271 0.021195706 -0.002938175 0.001948712 -0.029654102 0.013126451 0.002316193 0.029389021 -0.022835926 -0.015688556 -0.014453799 -0.005471352 -0.000817232 -0.003513283 0.001582022 0.001941583 0.000053340 -0.000280453 -0.011452800 0.003388188 -0.006783784 -0.000990204 0.005068857 -0.000124771 -0.009524945 -0.005566240 0.003828464 0.000102044 -0.009690404 0.005403459 0.002329163 0.001403561 -0.000402781 0.000081696 0.001870122 -0.001368785 0.001331288 -0.000292658 -0.000611759 0.000886389 -0.001059299 0.070507600 0.025001813 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1918.18559524597 -1918.18562692307 -0.000031677100 -1918.18562658834 0.000000334732 -1918.18562725501 -0.000000666672 -1918.18562726123 -0.000000006221 -1918.18562728322 -0.000000021986 -1918.18562728378 -0.000000000562 -1918.18562728376 0.000000000018 -1918.18562728383 -0.000000000067 -1918.18562728 9 1.910274860970e+03 -1.067457514551e+04 3.775537453976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285022 IEndB= 285022 NGot= 402653184 MDV= 402472715 LenX= 402472715 LenY= 402384658 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.350847 -24.350498 -24.348506 -24.340102 -24.338668 -24.337003 -24.336927 -24.336134 -24.334527 -24.334062 -24.333348 -24.332054 -18.838226 -18.830174 -14.052263 -14.051489 -10.199626 -10.191013 -10.188410 -10.187021 -10.071525 -10.063993 -9.998986 -9.997837 -9.981716 -9.981370 -9.966532 -9.959953 -1.239271 -1.228575 -1.226329 -1.222087 -1.162892 -1.158527 -1.150512 -1.148484 -1.148012 -1.146993 -1.144426 -1.143519 -1.018703 -1.011488 -0.944168 -0.874118 -0.811110 -0.798164 -0.765106 -0.709772 -0.689629 -0.686809 -0.681225 -0.631578 -0.627449 -0.612902 -0.602510 -0.583121 -0.577497 -0.571423 -0.563294 -0.560777 -0.552505 -0.551445 -0.545831 -0.540613 -0.535600 -0.527397 -0.518537 -0.512311 -0.494947 -0.477275 -0.472752 -0.449143 -0.441201 -0.435251 -0.433715 -0.429572 -0.424932 -0.424292 -0.421607 -0.418758 -0.418024 -0.416608 -0.415732 -0.409204 -0.405479 -0.402435 -0.401287 -0.396656 -0.395142 -0.390430 -0.389407 -0.388548 -0.386668 -0.384490 -0.383336 -0.379477 -0.376805 -0.374801 -0.373174 -0.370716 -0.367721 -0.351888 -0.344582 -0.328981 -0.301678 -0.292940 -0.281202 -0.278515 -0.232894 -0.122829 -0.103487 -0.056018 -0.046671 -0.022135 -0.012625 -0.004598 0.006032 0.006659 0.010750 0.014113 0.016264 0.023535 0.023926 0.029554 0.029835 0.048079 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6PY 6PZ 10 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13104 0.86118 1.03575 0.90538 1.16610 1.40732 1.33420 0.34567 0.48352 0.44356 1.13104 0.86120 1.03407 0.90899 1.38868 1.13543 1.38332 0.47661 0.33094 0.47628 1.13104 0.86123 1.03100 0.91159 1.39435 1.33258 1.17878 0.49055 0.46119 0.37389 1.13104 0.86120 1.03303 0.91177 1.25923 1.31296 1.33617 0.40697 0.43849 0.44645 1.13104 0.86119 1.03476 0.90776 1.19631 1.41056 1.30104 0.36813 0.49003 0.42237 1.13104 0.86121 1.03310 0.91107 1.36740 1.12112 1.41798 0.47257 0.33210 0.49765 1.13104 0.86120 1.03381 0.90955 1.33370 1.16423 1.40971 0.44743 0.34996 0.48955 1.13104 0.86119 1.03490 0.90614 1.22253 1.39649 1.28884 0.38286 0.48077 0.41943 1.13103 0.86123 1.03061 0.91454 1.28537 1.30220 1.31993 0.42868 0.44519 0.44797 1.13103 0.86121 1.03294 0.90878 1.40054 1.35402 1.15411 0.48635 0.46182 0.35145 1.13104 0.86121 1.03295 0.90975 1.40855 1.10103 1.39711 0.49416 0.32073 0.49119 1.13104 0.86118 1.03512 0.90768 1.17792 1.41013 1.32019 0.35136 0.48711 0.43538 1.13235 0.85939 0.94610 0.92990 1.28044 1.01225 1.14755 0.45396 0.28912 0.35610 1.13234 0.85938 0.94651 0.92607 1.16535 0.98964 1.28645 0.38615 0.26095 0.45456 1.15980 0.83016 0.89289 0.77314 0.91833 1.16955 0.82416 -0.10136 0.30902 0.21707 1.15985 0.83022 0.89775 0.76444 0.90595 1.17826 0.81228 -0.05758 0.27690 0.20619 1.17445 0.81394 0.74717 0.53198 0.88588 0.75317 0.88004 0.04683 0.01237 0.12240 1.17445 0.81393 0.74763 0.53020 0.88958 0.75755 0.87282 0.10127 0.03049 0.05778 1.17420 0.81408 0.71826 0.72153 0.85120 0.95548 0.89550 0.03829 0.27871 0.15884 1.17419 0.81409 0.71807 0.73863 0.86148 0.95563 0.88732 0.05902 0.24467 0.13863 1.17441 0.81399 0.76935 0.38409 0.86682 0.91065 0.78055 -0.09880 -0.01179 0.16786 1.17440 0.81398 0.76637 0.38863 0.87021 0.90962 0.78279 -0.09225 0.00129 0.18757 1.17489 0.81373 0.81575 0.30982 0.79681 0.74240 0.73892 0.07390 0.09037 0.08669 1.17486 0.81374 0.81741 0.28506 0.70663 0.71546 0.86440 0.07110 0.08037 0.08606 1.17490 0.81374 0.81948 0.30076 0.70691 0.73156 0.83849 0.07423 0.08736 0.08235 1.17486 0.81374 0.81489 0.28727 0.82430 0.72382 0.73651 0.07725 0.08184 0.08001 1.17441 0.81406 0.76947 0.51997 0.89419 0.91707 0.77625 0.14999 0.16621 0.18746 1.17439 0.81408 0.76463 0.53856 0.89110 0.91193 0.79075 0.18633 0.17245 0.20319 0.50133 0.19388 0.50573 0.23154 0.50211 0.20227 0.50447 0.22386 0.51440 0.23204 0.51287 0.19588 0.47540 0.14840 0.47435 0.13896 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 32 33 34 35 36 F F F F F F F F F F F F O O N N C C C C C C C C C C C C H H H H H H H H -0.113731 -0.126528 -0.166183 -0.137304 -0.123174 -0.145231 -0.130179 -0.124204 -0.166751 -0.142263 -0.147711 -0.117107 -0.407144 -0.407399 0.007223 0.025742 0.031781 0.024313 -0.606085 -0.591708 0.242860 0.197404 0.356714 0.384910 0.370227 0.385510 -0.369081 -0.447406 0.304783 0.262730 0.295625 0.271674 0.253556 0.291250 0.376199 0.386689 0.00000 -8.88495595e-01 -9.79202638e-01 -7.11403541e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2583 -2.4889 -1.8082 3.8163 -179.1864 -162.4471 -159.2190 3.4026 13.2372 5.6580 -12.2356 4.5037 7.7318 3.4026 13.2372 5.6580 -88.5170 67.3228 9.4623 -7.4051 -27.0591 -24.3773 5.4113 10.4022 -9.8344 -14.5927 -12711.7008 -1759.3124 -1412.9174 130.1698 267.9784 -34.2933 91.8684 157.2355 65.3402 -2189.3310 -2283.5945 -491.3450 95.5092 78.2996 -22.1633 0 -1918.1856273 4.842E-9 4.361E-5 -9.0968501,3.3484147,5.7484353,2.5297561,9.8415175,4.2065732 C01 [X(C12H8F12N2O2)] -0.8884956 -0.9792026 -0.7114035 @ 0.000078726 0.000007708 -0.000000902 0.000010153 0.000054696 -0.000037390 0.000014743 0.000004250 -0.000036299 -0.000045674 0.000013570 -0.000010729 -0.000077994 -0.000036140 0.000025484 -0.000005825 -0.000033618 -0.000006198 -0.000003066 0.000016411 0.000003891 -0.000023340 -0.000026847 0.000035591 0.000006053 -0.000008568 -0.000002169 -0.000034832 -0.000022480 0.000014297 -0.000007922 0.000082276 0.000000341 -0.000039786 -0.000006526 0.000015087 -0.000107384 0.000044613 0.000102089 -0.000009523 0.000067943 -0.000010711 -0.000001602 -0.000008932 0.000007490 -0.000018698 -0.000000612 -0.000011685 0.000063762 -0.000067931 -0.000065939 0.000043491 -0.000092865 -0.000032016 0.000024834 -0.000011106 -0.000021967 -0.000077041 -0.000021267 0.000009895 0.000004081 0.000046678 -0.000015070 0.000011361 -0.000034420 0.000069928 -0.000172580 -0.000021452 0.000060217 0.000142405 0.000044103 0.000051493 0.000015236 0.000032089 -0.000086712 0.000096637 -0.000067417 0.000028192 0.000035818 -0.000003214 0.000016489 -0.000030632 0.000040588 -0.000031069 -0.000005667 -0.000002702 -0.000010777 0.000022172 0.000010032 -0.000008414 0.000014168 0.000002301 -0.000013546 0.000010589 -0.000004416 -0.000001622 -0.000001667 -0.000012639 -0.000002664 0.000001601 -0.000027404 -0.000006497 0.000068010 0.000014275 -0.000044751 -0.000000606 0.000029022 0.000016642 432.1214383999998 AuxInfo=1/0/N:19,20,27,28,21,22,17,18,23,24,25,26,1,2,3,4,5,6,7,8,9,10,11,12,16,15,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16,17,18,19,20,21,22,23,24)(27,28)/CRV:3.3,4.3,5.3,6.3,25.2,26.2/rA:36FFFFFFFFFFFFOON2N2CCCCC3C3CCCCC3C3HHHHHHHH/rB:;;;;;;;;;;;;;;;s13;s14;s17;s18;s15s19;s15s20;s1s2s3s17;s4s5s6s17;s7s8s9s18;s10s11s12s18;s16s21;s16s22;s19;s19;s20;s20;s27;s28;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000293503 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H8F12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 432.1214383999998 0 1 AuxInfo=1/0/N:19,20,27,28,21,22,17,18,23,24,25,26,1,2,3,4,5,6,7,8,9,10,11,12,16,15,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16,17,18,19,20,21,22,23,24)(27,28)/CRV:3.3,4.3,5.3,6.3,25.2,26.2/rA:36FFFFFFFFFFFFOON2N2CCCCC3C3CCCCC3C3HHHHHHHH/rB:;;;;;;;;;;;;;;;s13;s14;s17;s18;s15s19;s15s20;s1s2s3s17;s4s5s6s17;s7s8s9s18;s10s11s12s18;s16s21;s16s22;s19;s19;s20;s20;s27;s28;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10105.inp" -scrdir="/scratch/" chk=000293503-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 000293503 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 19 19 19 19 19 19 19 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 1 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000259 0.000086 0.083126 0.028746 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.663102e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3070.5771628366 296 704 296 109 109 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 36 36 36 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 0 0 0 0 0 432.1214383999998 AuxInfo=1/0/N:19,20,27,28,21,22,17,18,23,24,25,26,1,2,3,4,5,6,7,8,9,10,11,12,16,15,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16,17,18,19,20,21,22,23,24)(27,28)/CRV:3.3,4.3,5.3,6.3,25.2,26.2/rA:36FFFFFFFFFFFFOON2N2CCCCC3C3CCCCC3C3HHHHHHHH/rB:;;;;;;;;;;;;;;;s13;s14;s17;s18;s15s19;s15s20;s1s2s3s17;s4s5s6s17;s7s8s9s18;s10s11s12s18;s16s21;s16s22;s19;s19;s20;s20;s27;s28;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261030 0.000000 2.262722 2.276297 0.000000 4.282700 4.416350 4.852183 0.000000 2.695072 3.710688 4.230643 2.251859 0.000000 3.463413 2.889367 4.337067 2.270538 2.266104 0.000000 8.388435 6.613115 7.664407 6.211106 7.797278 5.806724 0.000000 10.241345 8.502469 9.195293 7.944887 9.719403 7.889796 2.258664 0.000000 8.362763 6.817100 7.174020 6.227408 7.973479 6.396009 2.274428 2.262326 0.000000 11.031642 9.868629 10.666587 7.362939 9.469509 8.004987 4.395690 4.259999 4.862315 0.000000 10.428552 8.915385 10.061317 7.348050 9.188747 7.325052 2.883364 3.232460 4.302382 2.268938 0.000000 11.734969 10.248032 11.018575 8.595287 10.619483 8.920959 3.885956 2.723600 4.228530 2.253177 2.268976 0.000000 2.956912 3.713565 2.770368 2.791954 2.812104 3.643733 7.420149 8.911651 6.802462 9.314972 9.237918 10.141107 0.000000 10.018581 8.824275 9.130502 6.831123 8.961105 7.626519 3.708555 2.996805 2.743235 2.857216 3.634026 2.740729 7.989663 0.000000 5.936118 4.873345 5.372994 3.136601 4.996649 3.642532 3.396494 4.878219 3.097109 5.300982 5.028230 5.922849 4.269530 4.123914 0.000000 7.001755 6.655692 6.200516 3.999196 5.961855 5.619515 5.640262 6.257153 4.310840 6.053324 6.731860 6.860859 4.322582 4.280905 2.841499 0.000000 2.497763 2.485751 2.415668 2.445878 2.473010 2.441971 6.402526 8.104055 6.126666 8.743347 8.355168 9.460154 1.452096 7.580288 3.556460 4.563502 0.000000 9.357254 8.014198 8.654029 6.227868 8.268028 6.689277 2.487331 2.488305 2.428631 2.442521 2.443600 2.480064 7.662313 1.448942 3.469643 4.563890 7.022268 0.000000 3.802848 2.858318 2.928177 3.004327 3.839319 2.954758 5.078133 6.644109 4.623285 7.740811 7.256385 8.192185 2.515352 6.321674 2.444967 3.837881 1.562062 5.781452 0.000000 8.243719 7.117495 7.830206 4.798713 6.882243 5.412761 2.876129 3.829916 3.098864 2.841385 2.976891 3.805266 6.554332 2.522217 2.463387 3.827500 5.923504 1.565958 4.903860 0.000000 5.081350 4.317534 4.308271 2.815195 4.441897 3.582813 4.543592 5.874457 3.807021 6.516185 6.371972 7.104720 3.079476 5.019310 1.365391 2.434765 2.605223 4.634299 1.517020 3.716651 0.000000 7.158907 6.229903 6.609807 3.811811 5.931656 4.745681 3.496041 4.520469 2.981073 4.204613 4.429288 5.034247 5.190427 3.031305 1.367880 2.436075 4.723321 2.584433 3.706779 1.515408 2.340656 0.000000 1.394477 1.401185 1.433236 3.823044 2.993986 2.995190 7.166132 8.938157 7.031417 10.007194 9.358578 10.551936 2.458632 8.821623 4.800696 6.019307 1.569556 8.181866 2.525619 7.184541 3.929233 6.078697 0.000000 2.971580 3.142723 3.798324 1.404694 1.398752 1.412207 6.449856 8.336875 6.578191 8.318570 7.973702 9.331307 2.380592 7.663786 3.630246 4.895371 1.559606 6.955700 2.586629 5.633583 3.129374 4.653018 2.580345 0.000000 9.019232 7.399154 8.100929 6.548715 8.360382 6.587290 1.401576 1.400631 1.424459 3.818052 2.924136 3.070270 7.621333 2.459424 3.501069 5.075211 6.820149 1.570455 5.411861 2.581723 4.569398 3.172264 7.749068 6.982968 0.000000 10.588915 9.200594 10.046087 7.305870 9.329477 7.660324 3.187050 2.895196 3.790018 1.409239 1.414921 1.393279 9.030318 2.371801 4.811000 5.955418 8.329881 1.561461 7.164661 2.540290 6.065127 3.915317 9.467752 8.076328 2.577592 0.000000 5.740894 5.386731 4.839962 3.348835 5.034103 4.710463 5.528682 6.466327 4.325529 6.824762 7.101634 7.493189 3.142351 5.059475 2.422503 1.362247 3.317903 5.066205 2.586876 4.245189 1.421755 2.730215 4.708776 3.924646 5.230772 6.536574 0.000000 7.604799 6.994072 6.952708 4.162290 6.330826 5.604270 4.743760 5.330448 3.686828 4.693251 5.453780 5.620328 5.190402 3.167394 2.422974 1.366162 5.118461 3.347693 4.246687 2.568250 2.730122 1.420217 6.583025 5.172651 4.124339 4.651193 2.323171 0.000000 4.033089 2.511138 3.345131 3.395260 4.124695 2.643731 4.432884 6.210095 4.410364 7.527374 6.738307 7.862250 3.447308 6.315368 2.456104 4.556013 2.191184 5.560035 1.102688 4.741674 2.125066 3.821113 2.748315 2.838036 5.018582 6.837307 3.446080 4.679504 0.000000 4.004717 3.052795 2.484926 3.997944 4.618225 3.940791 5.526732 6.860033 4.748027 8.410982 7.913992 8.646685 2.767072 6.681097 3.207900 4.154955 2.155296 6.286208 1.106309 5.618229 2.159144 4.373674 2.665254 3.511389 5.750553 7.742031 2.847795 4.752863 1.786915 0.000000 7.905896 6.653377 7.670326 4.650031 6.552397 4.844589 2.497781 4.007503 3.467800 3.260999 2.709438 4.155708 6.590692 3.451316 2.533157 4.565846 5.757189 2.195375 4.808931 1.102087 3.888747 2.142361 6.890032 5.322853 2.766779 2.833085 4.720788 3.432327 4.430600 5.619229 0.000000 8.854023 7.919758 8.599343 5.056228 7.213878 5.939501 3.868663 4.602956 4.080438 2.338982 3.187907 3.916501 7.042305 2.781440 3.277296 4.089688 6.541140 2.152787 5.689570 1.103282 4.419664 2.150460 7.892208 6.079227 3.502358 2.627766 4.741626 2.754007 5.619493 6.458255 1.792498 0.000000 5.482166 5.425648 4.427127 3.776195 5.085910 5.143639 6.483073 7.373316 5.165372 7.891242 8.179882 8.514525 2.713043 6.016443 3.417049 2.091535 3.287414 6.112050 2.848270 5.337778 2.201504 3.823099 4.538889 4.158435 6.192471 7.601758 1.093175 3.301915 3.877422 2.810238 5.795379 5.816076 0.000000 8.632744 8.071682 8.025628 4.990580 7.204830 6.537469 5.269418 5.542466 4.223431 4.259940 5.459380 5.350354 6.153373 2.907704 3.418260 2.098867 6.162074 3.395882 5.340184 2.819211 3.823995 2.200616 7.650846 6.115216 4.476374 4.472909 3.304068 1.095349 5.751779 5.835361 3.828073 2.636430 4.181109 0.000000 3.081566 3.843274 2.304962 3.757606 3.645975 4.409194 7.822001 9.192578 7.014116 9.935635 9.824647 10.603593 0.992654 8.377657 4.805764 4.678906 2.016665 8.135581 2.806665 7.159560 3.509969 5.746251 2.540704 3.259283 7.970843 9.569588 3.441541 5.677078 3.772754 2.652818 7.244273 7.715744 2.766491 6.648961 0.000000 9.465913 8.344164 8.443823 6.460940 8.554566 7.348058 3.887000 3.320869 2.381418 3.761098 4.413929 3.669872 7.320714 0.992960 3.727501 3.541871 7.007406 2.015397 5.724332 2.748407 4.405790 2.725148 8.247398 7.250957 2.642982 3.266693 4.299381 2.633313 5.840969 5.979576 3.717627 3.158525 5.189880 2.537055 7.633008 0.000000 C12H8F12N2O2 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 0 0 0 0 0 432.1214383999998 AuxInfo=1/0/N:19,20,27,28,21,22,17,18,23,24,25,26,1,2,3,4,5,6,7,8,9,10,11,12,16,15,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16,17,18,19,20,21,22,23,24)(27,28)/CRV:3.3,4.3,5.3,6.3,25.2,26.2/rA:36FFFFFFFFFFFFOON2N2CCCCC3C3CCCCC3C3HHHHHHHH/rB:;;;;;;;;;;;;;;;s13;s14;s17;s18;s15s19;s15s20;s1s2s3s17;s4s5s6s17;s7s8s9s18;s10s11s12s18;s16s21;s16s22;s19;s19;s20;s20;s27;s28;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3628180 0.0767440 0.0753147 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= 17020 NPrTT= 90712 LenC2= 13104 LenP2D= 40939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.11D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 279 279 279 279 279 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1917.66171119324 -1917.55762326131 0.104087931928 -1918.16082723355 -0.603203972239 -1918.17613867981 -0.015311446264 -1918.18301757708 -0.006878897266 -1918.18534258978 -0.002325012696 -1918.18550556999 -0.000162980217 -1918.18552224630 -0.000016676304 -1918.18559235731 -0.000070111013 -1918.18559524988 -0.000002892570 -1918.18559453265 0.000000717233 -1918.18559556097 -0.000001028327 -1918.18559559668 -0.000000035702 -1918.18559559823 -0.000000001553 -1918.18559559839 -0.000000000158 -1918.18559559848 -0.000000000095 -1918.18559559853 -0.000000000050 -1918.18559560 17 1.910275170984e+03 -1.067457565895e+04 3.775537729531e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285502 IEndB= 285502 NGot= 402653184 MDV= 402472235 LenX= 402472235 LenY= 402384178 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652524 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 2.52D+02 8.85D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 8.54D+01 2.12D+00. 108 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 5.55D-01 6.69D-02. 108 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 6.29D-04 1.95D-03. 105 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 1.61D-07 2.87D-05. 27 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 1.74D-11 3.22D-07. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 4.73D-15 6.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 567 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.627 -8.416 137.178 -13.290 -13.087 128.169 311.012 -18.957 267.041 -29.373 -45.052 239.663 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5633.300S 2018-04-23T20:39:06.000+02:00 -24.35085 -24.35049 -24.34852 -24.34009 -24.33866 -24.33701 -24.33692 -24.33614 -24.33452 -24.33403 -24.33336 -24.33206 -18.83824 -18.83016 -14.05226 -14.05148 -10.19963 -10.19101 -10.18841 -10.18702 -10.07153 -10.06399 -9.99898 -9.99782 -9.98171 -9.98136 -9.96653 -9.95996 -1.23927 -1.22857 -1.22633 -1.22209 -1.16290 -1.15853 -1.15051 -1.14848 -1.14801 -1.14699 -1.14442 -1.14352 -1.01871 -1.01148 -0.94417 -0.87411 -0.81111 -0.79816 -0.76510 -0.70977 -0.68963 -0.68681 -0.68123 -0.63158 -0.62745 -0.61290 -0.60251 -0.58312 -0.57749 -0.57142 -0.56329 -0.56078 -0.55251 -0.55144 -0.54583 -0.54061 -0.53560 -0.52740 -0.51854 -0.51231 -0.49495 -0.47727 -0.47275 -0.44914 -0.44121 -0.43525 -0.43371 -0.42957 -0.42493 -0.42429 -0.42161 -0.41875 -0.41802 -0.41661 -0.41573 -0.40920 -0.40548 -0.40243 -0.40128 -0.39665 -0.39514 -0.39043 -0.38941 -0.38854 -0.38666 -0.38449 -0.38334 -0.37948 -0.37680 -0.37480 -0.37318 -0.37071 -0.36772 -0.35189 -0.34458 -0.32898 -0.30168 -0.29293 -0.28120 -0.27851 -0.23289 -0.12282 -0.10349 -0.05602 -0.04666 -0.02213 -0.01262 -0.00459 0.00603 0.00666 0.01074 0.01411 0.01627 0.02354 0.02393 0.02955 0.02983 0.04810 0.08402 0.08532 0.08666 0.09988 0.10294 0.10885 0.11371 0.11956 0.12608 0.13266 0.13961 0.14833 0.15198 0.15746 0.16449 0.17145 0.17645 0.19210 0.20836 0.22048 0.22664 0.22885 0.24405 0.24735 0.25428 0.27040 0.27803 0.27976 0.28854 0.28985 0.29397 0.29691 0.31200 0.31484 0.32336 0.33035 0.33395 0.34707 0.35075 0.35891 0.36579 0.37705 0.38391 0.39319 0.40290 0.41439 0.42294 0.42932 0.44958 0.45602 0.46283 0.48023 0.49538 0.50659 0.51527 0.53438 0.54820 0.56746 0.58141 0.58915 0.60788 0.63056 0.64234 0.65095 0.66270 0.67226 0.68534 0.69062 0.71147 0.72345 0.73478 0.73528 0.74236 0.75263 0.75472 0.77584 0.78456 0.79364 0.79891 0.80516 0.80968 0.82752 0.84080 0.84287 0.86196 0.87177 0.87520 0.89012 0.89322 0.90356 0.91575 0.92123 0.92975 0.94100 0.94809 0.95741 0.96966 0.97109 0.99678 0.99987 1.02402 1.02895 1.03278 1.04434 1.04928 1.05665 1.06772 1.07812 1.09565 1.10029 1.10730 1.11297 1.12781 1.13844 1.15664 1.16085 1.17108 1.18491 1.19548 1.21047 1.21937 1.22925 1.27803 1.29422 1.31934 1.42973 1.44899 1.53988 1.69570 1.71556 1.79489 1.82224 1.83216 1.84647 1.89465 1.90613 1.92281 1.92697 2.10909 2.11855 2.15037 2.15770 22.19040 22.20753 22.33403 22.34227 22.39813 22.43218 22.48088 22.49439 22.58428 22.59245 22.62798 22.64025 31.46505 31.53176 41.48244 41.49402 52.87117 52.88951 52.89420 52.90444 52.93318 52.93525 52.94055 52.94361 52.99964 53.00562 53.02429 53.03313 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 32 33 34 35 36 F F F F F F F F F F F F O O N N C C C C C C C C C C C C H H H H H H H H -0.113734 -0.126526 -0.166165 -0.137367 -0.123200 -0.145228 -0.130200 -0.124213 -0.166774 -0.142254 -0.147728 -0.117114 -0.407268 -0.407404 0.007062 0.025643 0.032111 0.024475 -0.606031 -0.591954 0.242839 0.197884 0.356640 0.384939 0.370308 0.385405 -0.369143 -0.447506 0.304786 0.262655 0.295653 0.271762 0.253515 0.291244 0.376206 0.386680 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 F F F F F F F F F F F F O O N N C C C C C C C C C C C C -0.113734 -0.126526 -0.166165 -0.137367 -0.123200 -0.145228 -0.130200 -0.124213 -0.166774 -0.142254 -0.147728 -0.117114 -0.031062 -0.020724 0.007062 0.025643 0.032111 0.024475 -0.038590 -0.024538 0.242839 0.197884 0.356640 0.384939 0.370308 0.385405 -0.115628 -0.156262 0.00000 8.74365587e-01 3.00960931e-01 -1.18310499e+00 1.97626877e+02 -8.41577141e+00 1.37177804e+02 -1.32904419e+01 -1.30866357e+01 1.28169056e+02 -4.8061 -0.0003 -0.0003 0.0008 3.2673 7.8839 13.1306 20.0404 23.7029 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1579 19.6311 23.5029 34.9226 43.4958 45.8176 53.4827 69.1992 75.6077 100.8405 122.5615 148.4743 153.6006 171.7495 182.0439 189.7865 201.5775 241.3095 249.0093 256.6767 259.8010 269.0316 271.7054 278.7465 294.2584 298.1529 304.7965 308.0748 321.5503 324.6525 337.0718 392.7091 399.8866 410.2844 449.0140 454.8264 460.4935 461.0725 472.2081 484.7292 488.8996 498.4656 545.9244 556.1202 586.5348 587.9212 600.7513 610.8789 642.4116 647.0409 680.4939 705.3537 742.4234 772.2329 839.7078 844.0997 883.2048 894.4882 907.0431 938.5107 963.2335 972.2255 979.0011 984.8278 1002.2049 1010.5353 1041.6011 1044.4278 1060.4837 1066.3712 1068.3072 1073.4237 1098.6378 1101.1548 1125.2117 1140.8501 1141.7389 1155.8673 1168.6585 1201.5173 1229.4369 1245.9728 1271.5783 1288.9678 1306.7433 1336.1938 1361.8414 1373.0578 1410.1728 1414.3264 1449.9149 1450.3403 1517.8131 1532.9282 3014.3993 3038.9954 3093.3352 3108.4214 3138.9728 3160.3707 3539.8743 3549.1944 12.1442 14.6612 13.5168 12.9460 11.8444 17.4413 9.0882 12.6150 13.5881 7.3996 11.5384 10.6448 13.2647 6.6964 5.6504 8.6344 9.0822 5.2008 6.6029 6.3872 5.7786 10.4473 1.6838 13.1534 10.5464 14.5945 8.5913 1.2023 6.1080 6.4169 2.4803 3.2030 10.7812 6.6741 7.0404 6.6525 16.9255 16.7422 11.7457 12.3469 16.4429 8.4316 11.2926 9.0264 8.4846 7.7000 6.5027 8.9972 11.2772 11.4197 9.6806 6.2441 6.7280 2.5887 3.2920 3.9210 3.1467 2.3491 2.9270 1.5867 4.3216 5.8346 4.1551 4.1182 6.0338 6.1096 9.7242 10.4258 9.6340 9.9086 11.4620 7.1596 8.4310 8.4720 2.8529 3.9443 2.8280 5.0626 4.7737 1.6147 3.2270 1.9427 1.9585 1.8030 1.5565 1.5113 1.6633 1.7121 2.3910 2.4317 1.0905 1.1002 8.5409 4.6350 1.0623 1.0593 1.0991 1.1033 1.0927 1.0938 1.0660 1.0662 0.0011 0.0033 0.0044 0.0093 0.0132 0.0216 0.0153 0.0356 0.0458 0.0443 0.1021 0.1383 0.1844 0.1164 0.1103 0.1832 0.2174 0.1784 0.2412 0.2479 0.2298 0.4455 0.0732 0.6022 0.5380 0.7644 0.4702 0.0672 0.3721 0.3985 0.1660 0.2910 1.0158 0.6619 0.8363 0.8108 2.1146 2.0970 1.5431 1.7093 2.3156 1.2343 1.9829 1.6448 1.7198 1.5681 1.3827 1.9782 2.7421 2.8169 2.6412 1.8304 2.1849 0.9095 1.3676 1.6460 1.4462 1.1074 1.4188 0.8234 2.3624 3.2494 2.3464 2.3533 3.5707 3.6759 6.2160 6.7006 6.3836 6.6386 7.7073 4.8605 5.9957 6.0524 2.1282 3.0247 2.1720 3.9851 3.8413 1.3734 2.8739 1.7769 1.8658 1.7650 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