Gaussian 09 GINC-KIMIK2019 CBGUSER 000228648 EM64L-G09RevD.01 6-Jan-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 287.63309999999984 0 1 AuxInfo=1/0/N:7,18,16,17,21,20,12,13,19,15,8,6,5,9,14,11,10,1,4,3,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.1/rA:38ClOOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;;s8;s2s4s8;s3;s9;s9;s1s11;s11;s12;s13;s16s17;s14;s15;s19s20;s5;s6;s6;s7;s7;s7;s8;s8;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4616.inp" -scrdir="/scratch/" chk=000228648.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228648 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 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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 R37 R38 R39 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 14 5 10 6 11 10 6 7 22 23 24 25 26 27 9 10 28 29 12 13 14 15 16 30 17 31 19 20 32 18 33 18 34 35 21 36 21 37 38 1.7149 1.4728 1.3719 1.4587 1.3706 1.2105 1.5369 1.5151 1.1155 1.1043 1.1055 1.0973 1.0959 1.1059 1.5049 1.5044 1.1158 1.1157 1.4035 1.4019 1.415 1.3996 1.3961 1.0928 1.3983 1.0882 1.3908 1.4001 1.0854 1.3994 1.0892 1.3979 1.089 1.0881 1.4021 1.0909 1.3964 1.0907 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 5 6 2 2 2 6 6 7 3 3 3 5 5 23 5 5 5 25 25 26 9 9 9 10 10 28 8 8 12 2 2 4 3 3 14 9 9 16 9 9 17 1 1 11 11 11 20 12 12 18 13 13 18 16 16 17 14 14 21 15 15 21 19 19 20 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 11 6 7 22 7 22 22 5 23 24 23 24 24 25 26 27 26 27 27 10 28 29 28 29 29 12 13 13 4 8 8 14 15 15 16 30 30 17 31 31 11 19 19 20 32 32 18 33 33 18 34 34 17 35 35 21 36 36 21 37 37 20 38 38 118.7446 117.9559 109.9243 103.0046 106.652 114.1818 109.5467 113.0626 105.2653 107.9231 109.7779 111.5371 111.7298 110.4074 111.3663 111.5354 110.9837 108.7552 107.0172 106.9738 111.9372 109.5618 111.2943 108.6468 109.8166 105.3412 120.2095 119.8332 119.9459 121.7734 108.6871 129.5176 113.097 126.5298 120.3728 119.9014 119.8162 120.2768 119.8174 120.4195 119.763 119.2481 120.5138 120.2381 118.7303 121.3746 119.8949 120.2116 119.79 119.9984 120.2643 119.7407 119.995 119.8587 120.0452 120.096 119.4431 120.0658 120.491 121.0143 119.1738 119.8119 120.2011 119.6033 120.1956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 5 5 11 11 11 6 6 2 2 2 7 7 7 22 22 22 2 2 2 6 6 6 22 22 22 10 10 28 28 29 29 9 9 28 28 29 29 8 8 13 13 8 8 12 12 3 3 15 15 3 3 14 14 9 9 30 30 9 9 31 31 1 1 11 11 11 11 32 32 12 12 33 33 13 13 34 34 14 14 36 36 15 15 37 37 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 5 5 5 10 10 6 6 6 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 6 7 22 4 8 5 23 24 14 15 3 23 24 3 23 24 3 23 24 25 26 27 25 26 27 25 26 27 12 13 12 13 12 13 2 4 2 4 2 4 16 30 16 30 17 31 17 31 1 19 1 19 20 32 20 32 18 33 18 33 18 34 18 34 21 36 21 36 21 37 21 37 17 35 17 35 16 35 16 35 20 38 20 38 19 38 19 38 70.6166 -167.3172 -48.0604 -3.0691 178.4836 -172.7707 68.0063 -52.3752 -179.8807 -0.1042 85.2085 -158.0062 -33.8927 -29.9513 86.834 -149.0525 -157.9108 -41.1255 82.988 50.7708 172.4761 -68.3483 169.9208 -68.3739 50.8017 -63.9363 57.769 176.9447 -52.3494 128.8859 68.2422 -110.5225 -175.6639 5.5714 -118.9244 62.7867 119.9536 -58.3353 5.2201 -173.0688 -178.5743 2.2909 0.189 -178.9458 178.472 -1.6293 -0.2959 179.6027 -0.0403 179.9335 -179.8321 0.1417 -179.9119 0.2179 -0.1502 179.9796 0.072 -179.8765 179.2028 -0.7457 0.1428 -179.9371 -179.7566 0.1635 179.9142 -0.0802 -0.0593 179.9463 0.0805 -179.9283 179.9526 -0.0561 -0.2255 179.8911 179.7229 -0.1605 0.1177 -179.999 -179.8022 0.0811 -0.0109 179.9911 179.9835 -0.0145 0.0 179.9981 -179.9911 0.0069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 228 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 38 38 38 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= 13530 NPrTT= 68387 LenC2= 11085 LenP2D= 34474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.98D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00212 0.00284 0.00340 0.00904 0.01160 0.01506 0.01884 0.01999 0.02037 0.02058 0.02069 0.02086 0.02092 0.02100 0.02104 0.02106 0.02107 0.02112 0.02114 0.02115 0.02123 0.02126 0.02147 0.02178 0.02927 0.04230 0.04557 0.04936 0.05337 0.05429 0.05774 0.05779 0.06085 0.06419 0.08153 0.09733 0.11469 0.13153 0.13756 0.15496 0.15847 0.15996 0.15999 0.16000 0.16001 0.16003 0.16007 0.16012 0.16019 0.16054 0.16144 0.18040 0.19828 0.20936 0.21775 0.21999 0.22014 0.22029 0.22719 0.23536 0.24495 0.24869 0.25011 0.25062 0.25332 0.26399 0.28546 0.29877 0.31019 0.31384 0.31887 0.31913 0.31973 0.32061 0.32141 0.32966 0.33252 0.33309 0.33983 0.34181 0.34479 0.34709 0.34743 0.34908 0.34941 0.35018 0.35036 0.35103 0.35289 0.35920 0.37233 0.38428 0.41440 0.41771 0.41951 0.42087 0.44945 0.45383 0.45655 0.45844 0.45916 0.45947 0.46534 0.48771 0.51047 0.53145 0.94503 RFO step: Lambda=-1.86514534D-08. 1 2 3 0.00251383 0.00000356 0.00000000 0.00000211 0.00000000 0.00000000 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 R37 R38 R39 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 A65 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 3.43552 2.84245 2.63637 2.77570 2.63387 2.37161 2.89731 2.88746 2.09275 2.09825 2.09013 2.08343 2.08847 2.08065 2.89284 2.87966 2.08767 2.08092 2.68083 2.67695 2.68437 2.68136 2.66878 2.07155 2.67248 2.07220 2.65356 2.67000 2.06686 2.67378 2.07092 2.67120 2.07085 2.07075 2.67539 2.06749 2.66652 2.06955 2.06788 2.03546 2.05506 1.92480 1.84695 1.86837 1.99749 1.86610 1.95674 1.88827 1.91509 1.93249 1.90223 1.92323 1.90230 1.92233 1.92037 1.92621 1.89396 1.90854 1.89186 1.93923 1.91974 1.92988 1.87044 1.90257 1.90061 2.10142 2.10315 2.07859 2.15371 1.93517 2.19406 2.04028 2.17650 2.06641 2.10154 2.08493 2.09665 2.10346 2.08699 2.09274 2.08024 2.08285 2.12009 2.09933 2.09862 2.08523 2.09864 2.09024 2.09431 2.09653 2.09071 2.09595 2.08760 2.09792 2.09767 2.08886 2.08405 2.11028 2.10506 2.08132 2.09680 2.08660 2.08975 2.10683 1.35103 -2.76295 -0.67299 -0.04405 3.07481 -3.13266 1.07715 -1.02343 -3.11777 0.02332 1.24671 -2.95495 -0.86827 -0.83311 1.24842 -2.94808 -3.01103 -0.92951 1.15718 1.01730 3.10447 -1.09171 3.14038 -1.05564 1.03137 -1.01365 1.07352 -3.12266 -1.19049 1.94342 0.87774 -2.27154 2.97756 -0.17172 -1.76452 1.35370 2.42096 -0.74401 0.36657 -2.79840 3.13987 0.01010 0.00585 -3.12392 -3.14082 -0.00008 -0.00681 3.13392 0.00545 -3.13853 -3.13567 0.00354 3.13853 0.00036 -0.00357 3.14144 -0.00102 3.13967 3.12867 -0.01382 0.00294 -3.13796 -3.13780 0.00449 3.13793 -0.00270 -0.00127 3.14128 0.00141 -3.13970 3.13960 -0.00151 -0.00292 3.13871 3.13957 -0.00198 0.00197 -3.13966 -3.14032 0.00123 -0.00099 3.14129 3.13963 -0.00128 0.00092 -3.14136 -3.14116 -0.00026 -0.00004 0.00002 0.00006 0.00001 0.00005 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00004 0.00006 -0.00010 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00006 -0.00001 -0.00005 -0.00003 0.00000 0.00004 0.00001 -0.00004 0.00003 0.00014 0.00018 0.00007 -0.00010 -0.00011 -0.00058 -0.00065 -0.00058 0.00072 0.00074 -0.00003 0.00006 0.00002 -0.00003 0.00006 0.00002 0.00001 0.00009 0.00005 0.00027 0.00026 0.00020 0.00030 0.00029 0.00023 0.00034 0.00033 0.00026 -0.00379 -0.00413 -0.00386 -0.00420 -0.00365 -0.00399 0.00033 0.00031 0.00034 0.00033 0.00026 0.00024 -0.00031 -0.00034 0.00003 0.00000 0.00031 0.00032 -0.00003 -0.00002 0.00004 0.00001 0.00002 -0.00002 0.00002 0.00005 0.00005 0.00008 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00004 0.00001 0.00003 -0.00004 -0.00004 0.00000 0.00000 -0.00005 0.00001 -0.00008 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00003 -0.00003 -0.00003 3.43533 2.84253 2.63657 2.77576 2.63400 2.37159 2.89724 2.88753 2.09274 2.09825 2.09013 2.08342 2.08847 2.08064 2.89280 2.87970 2.08763 2.08092 2.68080 2.67697 2.68439 2.68133 2.66880 2.07155 2.67246 2.07220 2.65357 2.67002 2.06686 2.67376 2.07091 2.67122 2.07085 2.07075 2.67539 2.06750 2.66652 2.06955 2.06789 2.03540 2.05504 1.92483 1.84691 1.86836 1.99752 1.86615 1.95667 1.88829 1.91514 1.93243 1.90225 1.92325 1.90225 1.92226 1.92034 1.92622 1.89400 1.90863 1.89181 1.93908 1.91981 1.92994 1.87043 1.90251 1.90072 2.10140 2.10316 2.07859 2.15371 1.93510 2.19413 2.04019 2.17651 2.06648 2.10155 2.08495 2.09662 2.10345 2.08697 2.09277 2.08029 2.08291 2.11999 2.09933 2.09864 2.08521 2.09861 2.09025 2.09432 2.09653 2.09072 2.09594 2.08761 2.09791 2.09766 2.08892 2.08403 2.11023 2.10503 2.08132 2.09684 2.08661 2.08972 2.10686 1.35117 -2.76277 -0.67292 -0.04415 3.07469 -3.13324 1.07650 -1.02401 -3.11705 0.02406 1.24669 -2.95489 -0.86824 -0.83313 1.24847 -2.94806 -3.01103 -0.92942 1.15723 1.01757 3.10473 -1.09151 3.14068 -1.05535 1.03160 -1.01331 1.07385 -3.12240 -1.19427 1.93929 0.87388 -2.27574 2.97391 -0.17571 -1.76419 1.35401 2.42130 -0.74368 0.36683 -2.79816 3.13956 0.00976 0.00588 -3.12392 -3.14051 0.00024 -0.00684 3.13391 0.00549 -3.13852 -3.13565 0.00352 3.13855 0.00041 -0.00353 3.14152 -0.00103 3.13964 3.12869 -0.01383 0.00296 -3.13792 -3.13779 0.00452 3.13789 -0.00274 -0.00127 3.14128 0.00135 -3.13970 3.13952 -0.00153 -0.00292 3.13869 3.13960 -0.00197 0.00197 -3.13965 -3.14035 0.00122 -0.00099 3.14128 3.13962 -0.00129 0.00095 -3.14133 -3.14119 -0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000008 0.009851 0.002514 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.151308e-08 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 R37 R38 R39 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 14 5 10 6 11 10 6 7 22 23 24 25 26 27 9 10 28 29 12 13 14 15 16 30 17 31 19 20 32 18 33 18 34 35 21 36 21 37 38 1.818 1.5042 1.3951 1.4688 1.3938 1.255 1.5332 1.528 1.1074 1.1103 1.106 1.1025 1.1052 1.101 1.5308 1.5238 1.1047 1.1012 1.4186 1.4166 1.4205 1.4189 1.4123 1.0962 1.4142 1.0966 1.4042 1.4129 1.0937 1.4149 1.0959 1.4135 1.0958 1.0958 1.4158 1.0941 1.4111 1.0952 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A65 5 6 2 2 2 6 6 7 3 3 3 5 5 23 5 5 5 25 25 26 9 9 9 10 10 28 8 8 12 2 2 4 3 3 14 9 9 16 9 9 17 1 1 11 11 11 20 12 12 18 13 13 18 16 16 17 14 14 21 15 15 21 19 19 20 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 11 6 7 22 7 22 22 5 23 24 23 24 24 25 26 27 26 27 27 10 28 29 28 29 29 12 13 13 4 8 8 14 15 15 16 30 30 17 31 31 11 19 19 20 32 32 18 33 33 18 34 34 17 35 35 21 36 36 21 37 37 20 38 38 116.6231 117.7464 110.2829 105.8222 107.0495 114.4477 106.9195 112.1129 108.1897 109.7268 110.7238 108.9896 110.1927 108.994 110.1412 110.029 110.3638 108.516 109.351 108.3954 111.1098 109.9931 110.5742 107.1683 109.0095 108.8971 120.4025 120.5016 119.0945 123.3982 110.8773 125.7103 116.8992 124.7041 118.3967 120.4091 119.458 120.1295 120.5193 119.5757 119.905 119.1891 119.3383 121.4724 120.2829 120.242 119.4748 120.2431 119.762 119.9949 120.1222 119.789 120.0888 119.6106 120.2017 120.1876 119.6828 119.4071 120.9101 120.6113 119.2508 120.1379 119.5536 119.7341 120.7123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 5 5 11 11 11 6 6 2 2 2 7 7 7 22 22 22 2 2 2 6 6 6 22 22 22 10 10 28 28 29 29 9 9 28 28 29 29 8 8 13 13 8 8 12 12 3 3 15 15 3 3 14 14 9 9 30 30 9 9 31 31 1 1 11 11 11 11 32 32 12 12 33 33 13 13 34 34 14 14 36 36 15 15 37 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 5 5 5 10 10 6 6 6 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 6 7 22 4 8 5 23 24 14 15 3 23 24 3 23 24 3 23 24 25 26 27 25 26 27 25 26 27 12 13 12 13 12 13 2 4 2 4 2 4 16 30 16 30 17 31 17 31 1 19 1 19 20 32 20 32 18 33 18 33 18 34 18 34 21 36 21 36 21 37 21 37 17 35 17 35 16 35 16 35 20 38 20 38 19 38 19 77.4086 -158.3051 -38.5594 -2.5238 176.1734 -179.4881 61.716 -58.6384 -178.6352 1.3359 71.4313 -169.3062 -49.748 -47.7334 71.5291 -168.9127 -172.5194 -53.2569 66.3013 58.2869 177.8729 -62.5503 179.9303 -60.4837 59.0931 -58.078 61.5081 -178.9152 -68.2099 111.3499 50.2908 -130.1494 170.6015 -9.8388 -101.0993 77.5612 138.7108 -42.6287 21.0031 -160.3364 179.9014 0.5785 0.3354 -178.9874 -179.9559 -0.0048 -0.3905 179.5607 0.3123 -179.8243 -179.6607 0.2027 179.8246 0.0207 -0.2047 179.9913 -0.0585 179.8899 179.2597 -0.7918 0.1685 -179.7917 -179.7825 0.2573 179.7902 -0.1548 -0.0729 179.982 0.0805 -179.8917 179.8859 -0.0863 -0.1674 179.8347 179.8843 -0.1136 0.1128 -179.8893 -179.9272 0.0707 -0.0568 179.9824 179.8874 -0.0734 0.0528 -179.9868 -179.9752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 287.63309999999984 AuxInfo=1/0/N:7,18,16,17,21,20,12,13,19,15,8,6,5,9,14,11,10,1,4,3,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.1/rA:38ClOOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;;s8;s2s4s8;s3;s9;s9;s1s11;s11;s12;s13;s16s17;s14;s15;s19s20;s5;s6;s6;s7;s7;s7;s8;s8;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.098749 0.000000 2.800469 3.072799 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11.987522 11.987292 12.618551 1.415757 1.411062 0.000000 6.069015 2.113223 3.369892 2.471307 1.107437 2.136673 2.198885 4.016368 4.572118 2.575579 4.560111 4.961791 5.273664 5.760860 4.968199 5.932188 6.197895 6.492975 7.009001 6.375432 7.275360 0.000000 4.928958 3.441046 2.119276 3.850671 2.165972 1.110346 2.914931 5.492340 6.488472 4.056215 2.757674 6.979771 7.267492 4.076172 2.873213 8.117455 8.368622 8.754883 5.115312 4.218028 5.175790 2.410000 0.000000 4.973364 2.666748 2.128521 2.591746 2.178237 1.106049 3.512172 4.141973 5.336546 2.819595 2.749397 5.828732 6.306600 4.089916 2.825129 7.112871 7.511931 7.868207 5.118360 4.175556 5.155724 2.514241 1.804336 0.000000 5.543790 2.638692 3.881320 4.431217 2.170337 3.517282 1.102502 4.711405 5.032683 3.817219 5.244219 5.848748 5.053148 5.983578 6.178035 6.577449 5.883563 6.598024 7.367163 7.529755 8.053224 2.530650 3.885308 4.330407 0.000000 5.047312 3.397396 3.182128 4.868579 2.170909 2.838133 1.105169 5.767600 6.366471 4.563720 4.338949 7.071731 6.633287 5.149617 5.128374 7.929416 7.543350 8.149016 6.429961 6.415357 6.983086 2.551947 2.744873 3.876083 1.791868 0.000000 3.759283 2.677815 2.520573 4.766838 2.172059 2.830869 1.101032 4.943023 5.722380 4.060015 3.790722 6.721281 5.854573 4.302345 4.942458 7.681971 6.938680 7.783337 5.688042 6.189134 6.508863 3.107306 3.322327 3.779059 1.797843 1.789320 0.000000 7.118338 3.223332 5.383675 2.690530 4.519465 4.928830 5.641014 1.104746 2.172634 2.129888 6.198390 2.801813 3.332506 7.003295 6.628605 4.155321 4.532171 4.864309 8.049359 7.727363 8.378891 4.697195 5.912819 4.340270 5.703082 6.596093 5.783937 0.000000 6.053405 2.431491 4.754427 3.310445 3.930876 4.611960 4.640361 1.101177 2.177338 2.151245 5.758116 3.463524 2.650604 6.359183 6.547613 4.629967 4.060078 4.871620 7.547893 7.710193 8.160184 4.403989 5.673103 4.407939 4.594091 5.709157 4.578966 1.794726 0.000000 9.191780 4.344509 6.935579 2.868557 5.251098 5.981455 6.390349 2.756848 2.178025 3.077213 7.904589 1.096215 3.436593 8.969126 8.136937 2.179532 3.920820 3.444860 10.079975 9.349749 10.255576 4.842577 6.679011 5.428929 6.182124 7.174470 6.942541 2.690432 3.814169 0.000000 7.550897 3.786399 6.484875 4.825835 5.122728 6.272029 5.339218 2.759092 2.177739 3.748429 7.681137 3.438094 1.096561 8.216657 8.602553 3.918928 2.179167 3.442864 9.503472 9.843582 10.255633 5.405282 7.211774 6.313424 4.786406 6.397277 5.379210 3.609153 2.394313 4.342429 0.000000 4.984617 4.838974 2.770613 4.759793 4.088274 2.569854 5.016691 6.314347 7.596034 5.094160 2.184684 8.054587 8.567599 3.437077 1.093736 9.353835 9.801492 10.158896 3.922530 2.171011 3.438147 4.432853 2.385089 2.299866 6.034914 4.992255 5.080259 6.347354 6.470516 7.547315 8.498186 0.000000 11.227143 6.209127 9.052757 5.109485 7.049642 8.064652 7.892005 4.734164 3.446999 5.201312 10.155357 2.175305 3.918248 11.201317 10.471718 1.095882 3.438870 2.180191 12.392140 11.740553 12.644201 6.504533 8.671933 7.683063 7.376590 8.628820 8.536641 4.891250 5.594998 2.506541 5.014801 9.857969 0.000000 9.924715 5.829357 8.709073 6.415778 6.950945 8.279618 7.062642 4.735732 3.447697 5.623477 9.979684 3.920503 2.177327 10.605387 10.835410 3.439689 1.095848 2.179944 11.925278 12.135671 12.642139 6.930358 9.085492 8.329851 6.247457 7.988884 7.316685 5.452589 4.741609 5.016649 2.505349 10.601834 4.347283 0.000000 11.542700 6.797587 9.796791 6.532462 7.757182 9.031086 8.179453 5.469590 3.938766 6.182894 11.039314 3.444565 3.444179 11.902923 11.638180 2.182337 2.180958 1.095793 13.194387 12.961066 13.690702 7.395373 9.711228 8.895295 7.409218 8.985050 8.697813 5.939076 5.947146 4.350549 4.348759 11.183842 2.513995 2.513935 0.000000 2.901761 7.270910 4.560829 8.426888 6.984390 5.869514 7.052340 8.667202 10.103298 8.034379 3.447365 11.096621 10.606987 2.162741 3.922815 12.416868 11.983500 12.827825 1.094070 3.441111 2.189226 7.918889 6.107285 6.120119 8.034681 7.160082 6.286009 8.774310 8.155487 10.926838 10.030888 5.016514 13.212446 12.478846 13.891254 0.000000 5.720239 7.114189 4.654504 7.057124 6.479386 4.946975 7.239499 8.387241 9.781351 7.351243 3.442446 10.272956 10.758234 3.902249 2.169755 11.622038 12.055488 12.454281 3.437747 1.095157 2.177668 6.909031 4.739432 4.682139 8.308585 7.146045 7.088119 8.249732 8.429475 9.709804 10.607900 2.486197 12.114924 12.844522 13.503774 4.352593 0.000000 4.965814 8.104384 5.332130 8.620290 7.638200 6.215905 8.065522 9.398907 10.877224 8.584033 3.941234 11.624776 11.653224 3.428183 3.447417 12.998535 13.026269 13.652354 2.176826 2.183063 1.094278 8.343669 6.204647 6.182714 9.138892 8.036585 7.577917 9.313451 9.150889 11.221742 11.279045 4.343869 13.639284 13.684536 14.729475 2.520533 2.519808 0.000000 0.6531681 0.1020294 0.0967255 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= 233 233 233 233 233 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 68387 LenC2= 11029 LenP2D= 34190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.54D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 231 232 232 232 232 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1342.09048197595 -1342.12520717682 -0.034725200871 -1342.36493519840 -0.239728021580 -1341.43016795382 0.934767244575 -1342.38609869064 -0.955930736823 -1342.48593654872 -0.099837858072 -1342.48777750552 -0.001840956805 -1342.48790829808 -0.000130792564 -1342.48794530800 -0.000037009916 -1342.48794904318 -0.000003735176 -1342.48824039693 -0.000291353758 -1342.48824131096 -0.000000914029 -1342.48824102511 0.000000285850 -1342.48824145912 -0.000000434007 -1342.48824147266 -0.000000013539 -1342.48824147406 -0.000000001406 -1342.48824147427 -0.000000000208 -1342.48824147431 -0.000000000035 -1342.48824147 18 1.337934685835e+03 -6.496526731726e+03 2.143378625469e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.20362218e-02 -2.28868643e-01 -3.03315165e-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 37 38 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001709646 0.038251359 0.028514070 -0.003514799 0.009995842 0.018995268 0.008947847 0.002390022 -0.002340765 0.009987794 -0.031865017 -0.060743412 0.004695583 0.001083275 -0.010202402 -0.001688540 0.004072057 0.001890069 -0.009365005 0.008117785 0.006395210 -0.004157706 -0.008676699 0.018430644 -0.004216259 -0.001783010 0.003175974 -0.008049065 0.018652002 0.049655122 -0.004723366 0.004843018 0.007600859 -0.003041407 -0.005836575 -0.006619411 -0.001204629 0.002182771 0.003392338 -0.003948502 -0.029846041 -0.019797784 0.002652961 -0.000861506 -0.003031516 0.005008931 -0.003345107 -0.008198258 0.005799940 0.006647719 0.006923081 0.010074175 0.002168759 -0.002084964 -0.006759479 -0.001238289 0.005065949 -0.000846508 -0.010026106 -0.007128722 -0.007466231 -0.006947903 0.001285254 -0.005070410 -0.001366164 0.002490129 0.002687452 -0.000296801 -0.004410209 0.001422298 0.001864090 -0.003269936 0.005128122 0.001593933 -0.002955930 -0.002875329 0.002570274 -0.004636889 0.002447779 -0.001048117 -0.003565359 -0.000214672 0.002853302 -0.004208293 0.002350634 -0.002177154 -0.009426604 -0.000913953 -0.001015514 -0.000505961 -0.003403740 0.001487770 0.004091961 0.003725045 -0.000132494 -0.004028697 0.002242036 -0.001682976 -0.003596623 0.002555720 0.002858669 0.002911621 0.005080101 0.001256491 -0.000790488 -0.001352761 0.000946978 0.001933893 -0.000241032 -0.002647270 -0.001870991 -0.003462671 -0.003043375 0.000661772 0.060743412 0.011081011 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1342.50653588965 -1342.50661466328 -0.000078773634 -1342.50676077637 -0.000146113086 -1342.50674764858 0.000013127788 -1342.50676242248 -0.000014773904 -1342.50676271336 -0.000000290876 -1342.50676282177 -0.000000108413 -1342.50676282544 -0.000000003671 -1342.50676282566 -0.000000000219 -1342.50676282569 -0.000000000033 -1342.50676282571 -0.000000000015 -1342.50676283 11 1.336835716322e+03 -6.447712837979e+03 2.119678398629e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 -100.699759 -18.809526 -18.804127 -18.765326 -10.033836 -9.982409 -9.975724 -9.968929 -9.965579 -9.923797 -9.922003 -9.920038 -9.919620 -9.918853 -9.914568 -9.908473 -9.907921 -9.907848 -9.907487 -9.905053 -9.892967 -9.178608 -7.004615 -6.990675 -6.990026 -1.012359 -0.985254 -0.934097 -0.807485 -0.781722 -0.760180 -0.742711 -0.713963 -0.686144 -0.675420 -0.673219 -0.647041 -0.639625 -0.579521 -0.559494 -0.548162 -0.547856 -0.530255 -0.511086 -0.485299 -0.465637 -0.448902 -0.446410 -0.439498 -0.435441 -0.422612 -0.415109 -0.412104 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1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22402 0.97466 1.01016 1.08994 0.92439 1.80249 1.79374 1.79121 0.22740 0.22829 0.22835 0.91928 0.80561 0.77508 0.95177 0.80355 0.74417 1.13245 0.85921 0.95533 0.90337 1.09302 1.13869 1.17352 0.29992 0.32334 0.37033 1.13231 0.85935 0.94385 0.90883 1.07100 1.21617 1.14891 0.25667 0.39732 0.31954 1.13253 0.85917 0.97405 0.85969 1.18964 1.12031 1.06873 0.42595 0.38432 0.24100 1.17447 0.81397 0.74485 0.59035 0.82244 0.87928 0.83429 0.05672 0.02954 0.09061 1.17439 0.81411 0.74609 0.62952 0.84519 0.96198 0.78926 0.07367 0.17479 0.09449 1.17420 0.81433 0.72493 0.70360 0.93157 0.85961 0.93594 0.19711 0.14576 0.21926 1.17419 0.81413 0.72162 0.74383 0.87337 0.93644 0.89909 0.10669 0.21783 0.17057 1.17442 0.81402 0.75652 0.38889 0.85704 0.84515 0.87041 -0.07342 -0.01454 -0.06284 1.17469 0.81391 0.81073 0.24783 0.79175 0.75213 0.87853 0.08089 0.11383 0.04825 1.17441 0.81400 0.77531 0.24506 0.79509 0.82992 0.92066 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AuxInfo=1/0/N:7,18,16,17,21,20,12,13,19,15,8,6,5,9,14,11,10,1,4,3,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.1/rA:38ClOOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;;s8;s2s4s8;s3;s9;s9;s1s11;s11;s12;s13;s16s17;s14;s15;s19s20;s5;s6;s6;s7;s7;s7;s8;s8;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000228648 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H17ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.63309999999984 0 1 AuxInfo=1/0/N:7,18,16,17,21,20,12,13,19,15,8,6,5,9,14,11,10,1,4,3,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.1/rA:38ClOOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;;s8;s2s4s8;s3;s9;s9;s1s11;s11;s12;s13;s16s17;s14;s15;s19s20;s5;s6;s6;s7;s7;s7;s8;s8;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5553.inp" -scrdir="/scratch/" chk=000228648-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000228648 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 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000188 0.000050 0.094535 0.027981 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.983088e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1648.6919945778 252 584 252 80 80 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 38 38 38 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 0 0 287.63309999999984 AuxInfo=1/0/N:7,18,16,17,21,20,12,13,19,15,8,6,5,9,14,11,10,1,4,3,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.1/rA:38ClOOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;;s8;s2s4s8;s3;s9;s9;s1s11;s11;s12;s13;s16s17;s14;s15;s19s20;s5;s6;s6;s7;s7;s7;s8;s8;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.119598 0.000000 2.957814 2.999967 0.000000 6.864734 2.334286 4.266673 0.000000 4.995476 1.504159 2.431902 2.776389 0.000000 4.417885 2.492401 1.468837 3.172376 1.533191 0.000000 4.721549 2.418782 2.856025 4.209687 1.527979 2.573809 0.000000 6.716654 2.404925 4.967958 2.475816 3.805198 4.503532 4.768694 0.000000 7.984303 3.327513 6.213872 3.214688 4.609475 5.604628 5.392582 1.530825 0.000000 6.169689 1.395106 3.910183 1.255002 2.467699 3.149865 3.688585 1.523849 2.519097 0.000000 2.800335 4.273050 1.393785 5.194386 3.738640 2.450784 4.189046 5.977060 7.335643 4.985413 0.000000 9.129503 4.235582 7.068390 3.342533 5.282139 6.223891 6.215135 2.560079 1.418636 3.170664 8.148068 0.000000 8.236046 3.918007 6.819359 4.429427 5.205772 6.378565 5.623915 2.559583 1.416581 3.550561 8.023352 2.444091 0.000000 1.817999 5.181152 2.398324 6.390926 4.822624 3.739954 4.976501 6.781509 8.169815 6.000864 1.420506 9.123783 8.712556 0.000000 4.114721 5.047284 2.491562 5.371751 4.399001 2.888686 5.114068 6.572038 7.936714 5.478275 1.418917 8.555567 8.804827 2.438908 0.000000 10.330287 5.384701 8.305802 4.607439 6.349365 7.427976 7.116402 3.860121 2.456668 4.465881 9.447151 1.412259 2.822374 10.419515 9.881045 0.000000 9.551992 5.141182 8.097354 5.449963 6.288493 7.560543 6.608724 3.862126 2.457930 4.745663 9.342188 2.824666 1.414215 10.063680 10.100048 2.444684 0.000000 10.524915 5.771217 8.768557 5.527570 6.797980 8.029802 7.296880 4.373800 2.842977 5.122220 9.990177 2.451388 2.450413 10.849133 10.590566 1.414903 1.413539 0.000000 2.788997 6.500963 3.702481 7.500528 6.131479 4.914189 6.340929 7.953544 9.394349 7.207140 2.464227 10.309232 9.993356 1.404202 2.828876 11.641020 11.364493 12.127780 0.000000 4.625099 6.397286 3.762036 6.654708 5.806046 4.301101 6.452314 7.778340 9.195928 6.780256 2.455917 9.813262 10.078334 2.807114 1.412902 11.165598 11.401636 11.901739 2.442575 0.000000 4.110882 7.028418 4.238236 7.618075 6.549981 5.143164 6.982074 8.403325 9.863485 7.550159 2.846969 10.626426 10.623558 2.438250 2.453122 11.987521 11.987291 12.618550 1.415757 1.411062 0.000000 6.069015 2.113223 3.369892 2.471307 1.107438 2.136673 2.198885 4.016368 4.572117 2.575579 4.560111 4.961791 5.273664 5.760860 4.968199 5.932187 6.197895 6.492975 7.009001 6.375432 7.275360 0.000000 4.928957 3.441047 2.119276 3.850672 2.165973 1.110347 2.914931 5.492341 6.488472 4.056216 2.757674 6.979772 7.267493 4.076171 2.873213 8.117454 8.368622 8.754884 5.115312 4.218028 5.175790 2.410001 0.000000 4.973364 2.666749 2.128521 2.591746 2.178237 1.106049 3.512173 4.141973 5.336545 2.819595 2.749396 5.828732 6.306600 4.089916 2.825129 7.112871 7.511931 7.868207 5.118360 4.175556 5.155724 2.514241 1.804336 0.000000 5.543790 2.638692 3.881320 4.431216 2.170337 3.517283 1.102502 4.711405 5.032683 3.817219 5.244218 5.848748 5.053148 5.983578 6.178036 6.577449 5.883562 6.598024 7.367163 7.529755 8.053224 2.530651 3.885309 4.330407 0.000000 5.047312 3.397397 3.182128 4.868580 2.170910 2.838134 1.105169 5.767600 6.366471 4.563720 4.338948 7.071732 6.633288 5.149616 5.128375 7.929416 7.543350 8.149017 6.429961 6.415357 6.983086 2.551949 2.744874 3.876084 1.791869 0.000000 3.759283 2.677814 2.520572 4.766838 2.172059 2.830869 1.101032 4.943024 5.722379 4.060015 3.790721 6.721281 5.854574 4.302345 4.942458 7.681971 6.938680 7.783337 5.688042 6.189134 6.508862 3.107306 3.322327 3.779060 1.797843 1.789319 0.000000 7.118338 3.223332 5.383675 2.690529 4.519464 4.928828 5.641014 1.104745 2.172634 2.129888 6.198390 2.801813 3.332505 7.003294 6.628605 4.155321 4.532171 4.864309 8.049358 7.727363 8.378891 4.697194 5.912818 4.340270 5.703081 6.596093 5.783937 0.000000 6.053405 2.431491 4.754427 3.310444 3.930876 4.611960 4.640361 1.101176 2.177338 2.151245 5.758116 3.463524 2.650604 6.359183 6.547613 4.629966 4.060078 4.871620 7.547893 7.710193 8.160184 4.403989 5.673103 4.407939 4.594091 5.709158 4.578966 1.794725 0.000000 9.191779 4.344509 6.935578 2.868556 5.251097 5.981454 6.390348 2.756847 2.178025 3.077212 7.904588 1.096215 3.436593 8.969126 8.136937 2.179532 3.920820 3.444860 10.079974 9.349749 10.255575 4.842577 6.679011 5.428928 6.182123 7.174470 6.942541 2.690431 3.814168 0.000000 7.550897 3.786399 6.484876 4.825835 5.122728 6.272029 5.339219 2.759093 2.177739 3.748429 7.681137 3.438094 1.096561 8.216657 8.602553 3.918928 2.179167 3.442864 9.503472 9.843582 10.255633 5.405283 7.211775 6.313424 4.786406 6.397277 5.379210 3.609153 2.394314 4.342428 0.000000 4.984617 4.838975 2.770613 4.759793 4.088275 2.569854 5.016691 6.314347 7.596034 5.094160 2.184683 8.054588 8.567599 3.437076 1.093736 9.353835 9.801492 10.158896 3.922530 2.171011 3.438146 4.432853 2.385089 2.299866 6.034914 4.992255 5.080259 6.347353 6.470516 7.547315 8.498187 0.000000 11.227142 6.209127 9.052757 5.109485 7.049641 8.064652 7.892005 4.734164 3.447000 5.201312 10.155357 2.175306 3.918249 11.201317 10.471718 1.095882 3.438871 2.180192 12.392140 11.740553 12.644201 6.504532 8.671934 7.683063 7.376590 8.628821 8.536641 4.891250 5.594998 2.506541 5.014801 9.857969 0.000000 9.924714 5.829356 8.709072 6.415778 6.950945 8.279618 7.062642 4.735732 3.447697 5.623477 9.979684 3.920502 2.177326 10.605387 10.835410 3.439690 1.095847 2.179943 11.925278 12.135671 12.642138 6.930358 9.085493 8.329851 6.247456 7.988884 7.316685 5.452589 4.741609 5.016649 2.505349 10.601834 4.347282 0.000000 11.542700 6.797587 9.796791 6.532461 7.757182 9.031086 8.179454 5.469590 3.938766 6.182894 11.039315 3.444565 3.444180 11.902923 11.638181 2.182338 2.180958 1.095793 13.194387 12.961067 13.690702 7.395374 9.711229 8.895295 7.409218 8.985051 8.697814 5.939076 5.947146 4.350549 4.348760 11.183843 2.513995 2.513935 0.000000 2.901761 7.270910 4.560830 8.426888 6.984390 5.869514 7.052340 8.667202 10.103297 8.034379 3.447365 11.096620 10.606987 2.162742 3.922815 12.416867 11.983500 12.827825 1.094070 3.441111 2.189226 7.918889 6.107284 6.120119 8.034681 7.160082 6.286008 8.774310 8.155487 10.926838 10.030888 5.016513 13.212446 12.478846 13.891254 0.000000 5.720239 7.114190 4.654505 7.057124 6.479386 4.946975 7.239499 8.387241 9.781351 7.351243 3.442447 10.272956 10.758234 3.902249 2.169755 11.622037 12.055488 12.454281 3.437748 1.095158 2.177669 6.909030 4.739432 4.682139 8.308585 7.146045 7.088119 8.249732 8.429475 9.709803 10.607900 2.486197 12.114924 12.844522 13.503775 4.352594 0.000000 4.965814 8.104384 5.332130 8.620291 7.638199 6.215904 8.065522 9.398907 10.877224 8.584033 3.941234 11.624775 11.653224 3.428182 3.447417 12.998535 13.026269 13.652353 2.176826 2.183063 1.094278 8.343669 6.204646 6.182714 9.138892 8.036585 7.577917 9.313450 9.150889 11.221741 11.279046 4.343869 13.639284 13.684536 14.729475 2.520533 2.519809 0.000000 C17H17ClO3 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 0 0 287.63309999999984 AuxInfo=1/0/N:7,18,16,17,21,20,12,13,19,15,8,6,5,9,14,11,10,1,4,3,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.1/rA:38ClOOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;;s8;s2s4s8;s3;s9;s9;s1s11;s11;s12;s13;s16s17;s14;s15;s19s20;s5;s6;s6;s7;s7;s7;s8;s8;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6531681 0.1020294 0.0967255 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= 13530 NPrTT= 68387 LenC2= 11029 LenP2D= 34190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.54D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 231 232 232 233 233 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1342.13033048334 -1342.11353727886 0.016793204482 -1342.34914896977 -0.235611690912 -1341.61923481447 0.729914155301 -1342.43977796473 -0.820543150260 -1342.50199864750 -0.062220682774 -1342.50640522561 -0.004406578109 -1342.50653561988 -0.000130394269 -1342.50656546333 -0.000029843452 -1342.50657076219 -0.000005298853 -1342.50671963633 -0.000148874145 -1342.50671988386 -0.000000247530 -1342.50671980227 0.000000081591 -1342.50672004661 -0.000000244344 -1342.50672007619 -0.000000029579 -1342.50672007790 -0.000000001708 -1342.50672007797 -0.000000000073 -1342.50672007805 -0.000000000079 -1342.50672008 18 1.336835756575e+03 -6.447712779558e+03 2.119678308327e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227789. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 4.22D+02 9.16D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.32D+02 2.68D+00. 114 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 6.87D-01 1.13D-01. 114 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 2.61D-04 1.05D-03. 83 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 5.29D-08 1.77D-05. 9 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 4.43D-12 1.54D-07. 2 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 1.17D-15 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 550 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.660 -12.877 208.456 -28.378 -1.820 124.455 403.641 -21.551 450.658 -72.310 -12.181 199.186 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3037.500S Sat Jan 6 14:19:54 2018 -100.69976 -18.80952 -18.80414 -18.76533 -10.03383 -9.98241 -9.97572 -9.96893 -9.96558 -9.92381 -9.92201 -9.92004 -9.91962 -9.91885 -9.91457 -9.90847 -9.90792 -9.90785 -9.90749 -9.90505 -9.89296 -9.17861 -7.00462 -6.99067 -6.99003 -1.01236 -0.98526 -0.93410 -0.80749 -0.78171 -0.76018 -0.74271 -0.71396 -0.68615 -0.67543 -0.67322 -0.64704 -0.63962 -0.57952 -0.55949 -0.54816 -0.54786 -0.53026 -0.51109 -0.48530 -0.46562 -0.44890 -0.44641 -0.43950 -0.43544 -0.42261 -0.41511 -0.41210 -0.40274 -0.40089 -0.38745 -0.38489 -0.37480 -0.36746 -0.35912 -0.35235 -0.34713 -0.34511 -0.33945 -0.33187 -0.32503 -0.31989 -0.31052 -0.30163 -0.30049 -0.29108 -0.28897 -0.28775 -0.26460 -0.26039 -0.23728 -0.22840 -0.22690 -0.21899 -0.20222 -0.05765 -0.04922 -0.03966 -0.03842 -0.03270 -0.01649 0.03808 0.05967 0.07750 0.08989 0.09228 0.09706 0.09837 0.11114 0.11644 0.12284 0.12611 0.12894 0.13567 0.13916 0.14059 0.14465 0.15142 0.15823 0.16143 0.16330 0.17011 0.17289 0.17489 0.18326 0.18688 0.19800 0.20734 0.21193 0.21401 0.22888 0.23736 0.24588 0.24769 0.25804 0.26611 0.27031 0.27401 0.27991 0.28256 0.29045 0.29544 0.31093 0.31595 0.32153 0.33129 0.33329 0.33861 0.34306 0.34580 0.35258 0.35297 0.35738 0.36344 0.36594 0.36957 0.37971 0.38377 0.38862 0.39187 0.39398 0.39758 0.40347 0.40592 0.40965 0.41539 0.42213 0.43066 0.43358 0.44421 0.45088 0.45925 0.46922 0.47537 0.48872 0.49769 0.50062 0.52763 0.53102 0.53563 0.55318 0.56787 0.58979 0.60182 0.60542 0.61247 0.61942 0.62746 0.63220 0.65326 0.66926 0.68221 0.68992 0.69663 0.70453 0.73125 0.74872 0.75968 0.78260 0.80750 0.83928 0.85130 0.86291 0.87579 0.88810 0.89959 0.90977 0.91324 0.92152 0.93169 0.94004 0.94556 0.96097 0.98638 0.99540 1.00409 1.02658 1.03288 1.04706 1.07385 1.08698 1.10696 1.11818 1.12255 1.13773 1.14444 1.15647 1.16248 1.16941 1.21953 1.24317 1.26900 1.28943 1.29957 1.30436 1.31549 1.42486 1.45574 1.47887 1.66210 1.74872 1.80284 5.88156 5.91563 5.91707 8.83075 22.25648 22.28328 22.43424 22.47474 22.51607 22.54151 22.55285 22.56134 22.59929 22.62647 22.63208 22.63246 22.65668 22.65954 22.67294 22.76145 22.77407 41.51359 41.52986 41.55811 217.73349 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 37 38 Cl O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.037922 -0.249185 -0.253897 -0.255434 -0.036441 -0.303535 -0.706262 -0.657821 0.444315 0.287518 0.509013 -0.365000 -0.405012 -0.322081 -0.331831 -0.220240 -0.221968 -0.241342 -0.208326 -0.233006 -0.243095 0.234867 0.215862 0.263720 0.232111 0.205262 0.266775 0.241528 0.242712 0.254316 0.236118 0.256773 0.226632 0.226891 0.228982 0.254880 0.229838 0.234286 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 Cl O O O C C C C C C C C C C C C C C C C C -0.037922 -0.249185 -0.253897 -0.255434 0.198426 0.176048 -0.002114 -0.173581 0.444315 0.287518 0.509013 -0.110684 -0.168894 -0.322081 -0.075059 0.006392 0.004922 -0.012360 0.046554 -0.003168 -0.008808 0.00000 6.95701111e-02 -4.99894273e-01 3.57312774e-01 2.58660003e+02 -1.28772002e+01 2.08455980e+02 -2.83782493e+01 -1.82005523e+00 1.24454692e+02 -4.9328 -3.0937 -0.0005 0.0008 0.0013 4.0827 11.2001 17.2153 21.6509 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.6051 17.1755 21.4631 27.8647 35.0034 75.1334 81.8507 102.0048 148.6473 154.2607 172.8181 193.2919 205.2619 223.8815 240.0611 261.1928 292.7643 325.5131 374.9179 399.8103 403.8864 418.2482 441.4371 464.4709 468.1053 513.4895 540.5337 545.9074 600.9675 617.8903 627.8721 684.0346 697.5394 710.0675 713.1058 751.3167 760.4849 770.2034 806.1504 826.7185 839.9336 853.9485 878.5220 919.9553 924.7647 929.9060 941.9816 944.4817 968.9270 970.3232 978.0128 989.9379 996.5888 1021.6922 1027.7826 1042.3791 1062.5615 1076.0611 1096.2546 1114.8189 1132.8463 1164.6884 1172.7566 1173.0582 1189.7642 1201.9085 1223.8881 1231.7379 1239.1314 1268.0625 1284.3991 1324.4230 1332.8471 1342.2734 1367.7962 1383.5343 1383.9585 1399.8468 1428.5276 1441.0091 1454.1961 1460.2755 1464.5950 1476.1329 1482.0701 1483.9136 1574.9622 1595.1446 1605.0233 1609.8524 1626.6287 2963.9616 3002.6234 3020.9624 3022.7868 3043.2920 3097.0214 3101.0807 3122.0578 3124.3324 3127.4626 3139.1236 3139.2436 3149.3260 3154.7943 3164.5602 3166.8277 3177.9438 5.1430 6.6714 5.2175 4.6667 5.7037 5.8956 7.1253 6.1921 4.4636 3.8430 2.9541 4.2627 1.4831 3.2190 4.8290 5.3442 4.9838 2.3289 6.4048 3.9878 2.8387 2.5610 3.2324 5.2180 3.4444 5.3065 3.8857 5.5685 4.5766 5.9808 4.8315 5.5732 3.4465 3.2881 1.9702 1.2889 2.3948 3.9814 4.3543 3.7982 1.4167 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