Gaussian 09 GINC-KIMIK2079 CBGUSER 000186239 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 339.08549999999974 0 1 AuxInfo=1/0/N:20,21,15,11,12,22,14,9,18,13,10,23,17,19,16,8,7,1,2,5,6,4,3/E:(1,2)(4,5)(18,19)/CRV:6.3,10.3,12.3,14.3,20.1,21.1/rA:43ClClOOO1O1CCCCCCC3CCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s7;s7;s4s8;s9;s9s11;s5s7;s10s13;s8;;s16;s16s17;s4s6s17;s16;s16;s18;s1s2s22;s9;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s17;s18;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17186.inp" -scrdir="/scratch/" chk=000186239.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 000186239 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 35 35 16 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 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 3 3 0 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 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 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 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 16 16 17 17 17 18 18 20 20 20 21 21 21 22 22 23 23 7 8 10 19 13 19 8 9 13 10 15 11 12 24 14 25 12 26 27 28 29 14 30 31 32 33 34 17 18 20 21 18 19 35 22 36 37 38 39 40 41 42 23 43 1.7068 1.7071 1.4643 1.4651 1.4562 1.3817 1.1985 1.2116 1.5264 1.4823 1.5351 1.5417 1.4861 1.5243 1.524 1.0991 1.5347 1.1104 1.5107 1.0876 1.0903 1.092 1.0865 1.5221 1.1045 1.1159 1.1059 1.1015 1.0984 1.5486 1.5317 1.5067 1.5079 1.5314 1.4787 1.1034 1.4779 1.1069 1.0985 1.1027 1.0973 1.0974 1.1004 1.0976 1.3346 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 10 3 3 8 8 9 3 3 7 7 10 7 7 7 11 12 4 4 4 8 8 14 9 9 12 12 26 9 9 11 11 28 5 5 7 10 10 10 13 13 30 8 8 8 32 32 33 17 17 18 18 20 16 16 18 18 19 16 16 17 17 22 4 4 6 16 16 16 37 37 38 16 16 16 40 40 41 18 18 23 1 1 2 4 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 19 9 13 9 13 13 10 15 10 15 15 11 12 24 24 24 8 14 25 14 25 25 26 27 26 27 27 28 29 28 29 29 7 14 14 13 30 31 30 31 31 32 33 34 33 34 34 20 21 20 21 21 19 35 19 35 35 22 36 22 36 36 6 17 17 37 38 39 38 39 39 40 41 42 41 42 42 23 43 43 2 22 22 118.487 119.2211 110.0207 126.6186 107.6291 119.5952 112.9444 117.2514 108.5437 125.55 119.3439 119.649 119.8629 112.0404 118.1557 118.4884 110.9891 104.1579 108.7205 106.8378 111.7082 114.19 119.0924 119.0333 120.2833 119.6564 110.5216 118.3779 119.4265 119.1015 120.2013 111.104 126.556 125.3242 108.1077 108.6207 112.5772 109.9841 111.1547 109.3599 105.0775 111.6905 111.2548 111.89 107.1159 107.1912 107.4371 119.2481 116.9497 117.7336 119.39 113.6922 121.012 117.3221 118.6927 118.4456 112.3687 122.1687 116.8942 119.356 116.9614 111.9401 121.3013 108.2359 130.4625 110.8655 112.7826 111.6776 106.8828 107.5088 106.8263 112.9969 110.5458 111.4594 106.7523 107.2217 107.587 122.2012 116.3596 121.4259 112.9965 123.2797 123.7237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 19 19 19 10 10 9 9 13 13 3 3 3 8 8 8 13 13 13 3 3 8 8 9 9 3 3 3 7 7 7 15 15 15 3 3 3 7 7 7 10 10 10 7 7 24 24 7 7 24 24 4 4 4 8 8 8 25 25 25 26 26 27 27 5 5 5 7 7 7 20 20 21 21 20 20 21 21 17 17 17 18 18 18 21 21 21 17 17 17 18 18 18 20 20 20 19 19 35 35 16 16 18 18 35 35 16 16 17 17 36 36 18 18 43 43 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 10 10 10 19 19 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 12 12 12 12 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 8 14 25 6 17 10 15 10 15 11 12 24 11 12 24 11 12 24 5 14 5 14 5 14 4 14 25 4 14 25 4 14 25 32 33 34 32 33 34 32 33 34 26 27 26 27 28 29 28 29 13 30 31 13 30 31 13 30 31 28 29 28 29 10 30 31 10 30 31 19 35 19 35 22 36 22 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 22 36 22 36 4 6 4 6 4 6 23 43 23 43 23 43 1 2 1 2 83.6811 -161.6896 -39.5697 1.3053 -178.8577 148.9034 -2.1431 -2.957 -154.0035 71.8663 2.2456 -143.4266 142.7418 73.1211 -72.5511 -68.3834 -138.0041 76.3237 -119.1841 62.0308 178.5709 -0.2141 24.3772 -154.4079 54.9716 -57.9715 176.4877 117.8924 4.9493 -120.5916 -88.9695 158.0874 32.5465 -105.2068 14.4345 134.6201 -174.547 -54.9057 65.2799 37.2237 156.865 -82.9494 140.4892 0.3429 -2.1084 -142.2547 -0.3027 -141.0691 143.204 2.4376 -122.6177 113.8419 -2.9641 -5.082 -128.6225 114.5716 118.9458 -4.5947 -121.4006 -143.6572 -0.452 -0.5609 142.6442 -175.4835 -51.0955 64.4741 3.3204 127.7084 -116.7221 -0.426 -144.5574 142.833 -1.2984 142.4842 -1.9989 -2.3176 -146.8006 -151.2438 -31.4294 88.8894 -82.3696 37.4448 157.7636 64.3698 -175.8158 -55.497 31.8704 151.4384 -88.9549 -36.7369 82.8311 -157.5621 177.1219 -63.3101 56.2967 -136.2469 3.8445 5.9296 146.021 -136.6524 43.1646 153.4229 -26.7601 9.0896 -171.0934 -75.358 105.9533 -147.3744 33.9369 70.6854 -108.0033 -178.7943 1.1219 -0.1712 179.745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 258 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 43 43 43 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= 17391 NPrTT= 86446 LenC2= 14070 LenP2D= 43193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.04D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00119 0.00240 0.00339 0.00594 0.00688 0.00764 0.00967 0.01060 0.01801 0.01834 0.01861 0.01913 0.01952 0.02088 0.02214 0.02276 0.02305 0.02420 0.02696 0.02942 0.02987 0.03101 0.03327 0.03761 0.03840 0.03970 0.04196 0.04363 0.04509 0.05117 0.05352 0.05559 0.05658 0.05840 0.05871 0.05879 0.05921 0.06097 0.06484 0.08223 0.09119 0.09475 0.09813 0.10071 0.10420 0.10479 0.12427 0.13037 0.13374 0.14956 0.15094 0.15448 0.15946 0.15986 0.16000 0.16010 0.16027 0.16039 0.16052 0.16070 0.16094 0.16203 0.16488 0.17456 0.18351 0.18956 0.19785 0.20634 0.21564 0.22922 0.23069 0.23351 0.24030 0.24717 0.24832 0.24989 0.25122 0.25720 0.25973 0.26419 0.26885 0.27924 0.28672 0.29012 0.29171 0.29437 0.29946 0.30686 0.31561 0.31712 0.31843 0.32024 0.32609 0.32988 0.33137 0.33236 0.33329 0.33390 0.33647 0.33667 0.33785 0.33850 0.33881 0.33907 0.33974 0.33987 0.34051 0.34278 0.34441 0.34598 0.34776 0.34854 0.35086 0.35226 0.35351 0.35824 0.36824 0.40277 0.51320 0.60351 0.95004 1.01571 RFO step: Lambda=-2.73139536D-08. 1 2 0.00056997 0.00000019 0.00000012 0.00000002 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 R40 R41 R42 R43 R44 R45 R46 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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.41963 3.41591 2.89667 2.86117 2.81307 2.65945 2.36417 2.37574 2.87761 2.81737 2.88555 2.90516 2.84949 2.90602 2.90486 2.07124 2.90965 2.08992 2.89744 2.06523 2.06635 2.06669 2.06680 2.90654 2.08033 2.08913 2.08749 2.07995 2.08701 2.94940 2.90985 2.88591 2.88858 2.96128 2.80152 2.06582 2.79603 2.07083 2.08974 2.08247 2.09058 2.08631 2.09012 2.08837 2.55733 2.07311 2.03934 2.05879 1.88239 2.22850 1.85637 2.11438 1.93896 2.04123 1.88703 2.19247 2.09422 2.08303 2.11992 1.97500 2.02347 2.04495 1.94735 1.91461 1.88653 1.85036 1.90030 1.96554 2.05160 2.04729 2.07492 2.04832 2.00463 2.04684 2.05482 2.03802 2.06890 2.01281 2.19066 2.20511 1.88633 1.82252 1.99112 1.91266 1.94177 1.89866 1.89477 1.92289 1.94042 1.92422 1.89330 1.87763 1.90398 2.09236 2.01899 2.04713 2.08744 1.98650 2.13999 2.01946 2.05297 2.04729 1.98798 2.14642 1.99508 2.08228 1.97074 2.01582 2.14852 1.91746 2.21719 1.91464 1.95491 1.92879 1.89450 1.88263 1.88653 1.97382 1.92463 1.92043 1.88411 1.87392 1.88402 2.19252 2.06231 2.02835 1.98646 2.13383 2.16288 1.74859 -2.48946 -0.34029 0.00364 -3.13111 2.65488 0.00526 -0.05418 -2.70380 0.96457 -0.26768 -2.84307 2.21164 0.97939 -1.59601 -1.41917 -2.65142 1.05637 -2.33665 0.85235 2.85681 -0.23737 0.11324 -2.98094 1.27643 -0.80718 -2.92603 2.40618 0.32257 -1.79628 -1.19475 3.00483 0.88598 -1.21467 0.88488 2.99875 -2.46759 -0.36804 1.74583 1.21892 -2.96472 -0.85085 2.43269 -0.07007 -0.02514 -2.52789 0.02168 -2.50148 2.57568 0.05252 -2.56202 1.59771 -0.53068 -0.45704 -2.58049 1.57430 1.61930 -0.50415 -2.63254 -2.53854 -0.00680 0.00425 2.53600 -2.66120 -0.50550 1.58094 0.43248 2.58818 -1.60856 0.02742 -2.54415 2.51410 -0.05746 2.47396 -0.12479 -0.05087 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-0.00006 0.00007 0.00007 -0.00003 -0.00001 0.00000 0.00004 -0.00005 0.00003 0.00002 0.00004 -0.00009 0.00003 -0.00001 -0.00003 -0.00001 0.00004 -0.00001 -0.00006 0.00008 -0.00003 0.00003 -0.00001 -0.00009 0.00004 0.00006 -0.00001 0.00000 0.00001 0.00014 -0.00013 0.00005 -0.00011 0.00004 -0.00003 -0.00001 -0.00009 0.00000 0.00007 0.00003 -0.00007 0.00007 -0.00008 0.00002 -0.00003 0.00009 -0.00007 0.00005 -0.00002 -0.00006 -0.00003 0.00000 0.00006 -0.00003 -0.00003 0.00003 -0.00001 0.00008 -0.00005 -0.00011 0.00012 -0.00001 -0.00006 0.00003 0.00003 -0.00022 -0.00017 -0.00023 0.00024 0.00027 0.00020 0.00010 0.00004 -0.00006 -0.00062 -0.00066 -0.00089 -0.00056 -0.00061 -0.00083 -0.00034 -0.00038 -0.00061 0.00015 0.00010 0.00013 0.00009 -0.00012 -0.00016 -0.00016 -0.00018 -0.00022 -0.00013 -0.00015 -0.00020 0.00002 0.00000 -0.00005 -0.00011 -0.00017 -0.00010 -0.00018 -0.00024 -0.00016 -0.00032 -0.00037 -0.00030 -0.00024 -0.00028 -0.00002 -0.00006 0.00000 -0.00007 0.00025 0.00018 0.00025 0.00032 0.00032 0.00021 0.00029 0.00028 0.00032 0.00040 0.00040 0.00002 -0.00009 0.00006 -0.00006 -0.00024 -0.00033 -0.00034 -0.00019 -0.00029 -0.00029 0.00009 0.00001 0.00017 0.00009 -0.00022 -0.00020 -0.00019 -0.00017 0.00021 0.00018 0.00021 0.00026 0.00023 0.00026 0.00018 0.00016 0.00018 0.00040 0.00035 0.00029 0.00050 0.00045 0.00039 0.00052 0.00048 0.00041 0.00002 0.00005 0.00003 0.00005 0.00007 0.00009 0.00011 0.00013 0.00012 0.00015 0.00094 0.00111 0.00089 0.00106 0.00090 0.00107 0.00031 0.00000 0.00013 -0.00018 3.41956 3.41592 2.89673 2.86120 2.81320 2.65935 2.36416 2.37579 2.87754 2.81733 2.88557 2.90514 2.84944 2.90607 2.90481 2.07123 2.90962 2.08990 2.89745 2.06523 2.06634 2.06670 2.06680 2.90656 2.08034 2.08912 2.08753 2.07993 2.08700 2.94941 2.90987 2.88587 2.88862 2.96127 2.80151 2.06582 2.79606 2.07084 2.08974 2.08248 2.09057 2.08629 2.09013 2.08837 2.55733 2.07311 2.03925 2.05874 1.88237 2.22872 1.85637 2.11424 1.93891 2.04122 1.88704 2.19258 2.09417 2.08300 2.12008 1.97501 2.02333 2.04492 1.94728 1.91462 1.88648 1.85043 1.90037 1.96551 2.05159 2.04729 2.07496 2.04826 2.00466 2.04685 2.05485 2.03793 2.06893 2.01280 2.19064 2.20510 1.88637 1.82251 1.99106 1.91274 1.94173 1.89870 1.89476 1.92280 1.94046 1.92428 1.89328 1.87763 1.90398 2.09250 2.01886 2.04718 2.08733 1.98654 2.13996 2.01944 2.05288 2.04730 1.98805 2.14646 1.99502 2.08235 1.97066 2.01584 2.14849 1.91755 2.21712 1.91469 1.95489 1.92873 1.89446 1.88263 1.88660 1.97380 1.92460 1.92047 1.88410 1.87400 1.88397 2.19241 2.06243 2.02834 1.98641 2.13386 2.16291 1.74837 -2.48963 -0.34051 0.00388 -3.13084 2.65508 0.00535 -0.05414 -2.70386 0.96395 -0.26834 -2.84396 2.21107 0.97878 -1.59684 -1.41951 -2.65180 1.05576 -2.33651 0.85245 2.85694 -0.23729 0.11313 -2.98110 1.27627 -0.80736 -2.92625 2.40605 0.32242 -1.79648 -1.19473 3.00483 0.88594 -1.21478 0.88471 2.99865 -2.46777 -0.36828 1.74567 1.21860 -2.96509 -0.85115 2.43244 -0.07035 -0.02516 -2.52795 0.02168 -2.50155 2.57593 0.05270 -2.56178 1.59804 -0.53036 -0.45683 -2.58021 1.57458 1.61963 -0.50375 -2.63214 -2.53852 -0.00689 0.00431 2.53594 -2.66143 -0.50583 1.58060 0.43229 2.58790 -1.60885 0.02750 -2.54414 2.51427 -0.05737 2.47374 -0.12499 -0.05106 -2.64979 -2.71303 -0.60808 1.49654 -1.48741 0.61755 2.72217 1.07207 -3.10616 -1.00154 0.51504 2.62642 -1.58046 -0.69687 1.41451 -2.79237 3.04138 -1.13042 0.94588 -2.32547 0.12927 0.14772 2.60246 -2.42611 0.72269 2.64985 -0.48453 0.15473 -2.97965 -2.61639 0.52600 2.41427 -0.72652 -0.02352 3.11887 3.13537 -0.00145 -0.00700 3.13936 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.002333 0.000570 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.193728e-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 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 16 16 17 17 17 18 18 20 20 20 21 21 21 22 22 23 23 7 8 10 19 13 19 8 9 13 10 15 11 12 24 14 25 12 26 27 28 29 14 30 31 32 33 34 17 18 20 21 18 19 35 22 36 37 38 39 40 41 42 23 43 1.8096 1.8076 1.5329 1.5141 1.4886 1.4073 1.2511 1.2572 1.5228 1.4909 1.527 1.5373 1.5079 1.5378 1.5372 1.0961 1.5397 1.1059 1.5333 1.0929 1.0935 1.0936 1.0937 1.5381 1.1009 1.1055 1.1047 1.1007 1.1044 1.5608 1.5398 1.5272 1.5286 1.567 1.4825 1.0932 1.4796 1.0958 1.1058 1.102 1.1063 1.104 1.106 1.1051 1.3533 1.097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 10 3 3 8 8 9 3 3 7 7 10 7 7 7 11 12 4 4 4 8 8 14 9 9 12 12 26 9 9 11 11 28 5 5 7 10 10 10 13 13 30 8 8 8 32 32 33 17 17 18 18 20 16 16 18 18 19 16 16 17 17 22 4 4 6 16 16 16 37 37 38 16 16 16 40 40 41 18 18 23 1 1 2 4 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 19 9 13 9 13 13 10 15 10 15 15 11 12 24 24 24 8 14 25 14 25 25 26 27 26 27 27 28 29 28 29 29 7 14 14 13 30 31 30 31 31 32 33 34 33 34 34 20 21 20 21 21 19 35 19 35 35 22 36 22 36 36 6 17 17 37 38 39 38 39 39 40 41 42 41 42 42 23 43 43 2 22 22 116.8457 117.9599 107.8527 127.6838 106.362 121.1451 111.0945 116.9539 108.1187 125.6191 119.9902 119.3487 121.4626 113.159 115.9361 117.1672 111.5751 109.6988 108.0903 106.0178 108.879 112.6169 117.5482 117.301 118.8842 117.3599 114.8571 117.2751 117.7323 116.7699 118.5394 115.3254 125.5158 126.3434 108.0789 104.4227 114.0825 109.5875 111.255 108.7852 108.5621 110.1736 111.1781 110.2494 108.4781 107.5803 109.0898 119.8836 115.6794 117.2921 119.6014 113.8179 122.6122 115.7063 117.6263 117.3012 113.9031 122.9811 114.3099 119.3059 112.9152 115.4978 123.1009 109.8623 127.0354 109.7009 112.0079 110.5118 108.5467 107.8667 108.0903 113.0918 110.273 110.0328 107.9515 107.3677 107.9464 125.6223 118.1615 116.2162 113.8159 122.2594 123.9241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 19 19 19 10 10 9 9 13 13 3 3 3 8 8 8 13 13 13 3 3 8 8 9 9 3 3 3 7 7 7 15 15 15 3 3 3 7 7 7 10 10 10 7 7 24 24 7 7 24 24 4 4 4 8 8 8 25 25 25 26 26 27 27 5 5 5 7 7 7 20 20 21 21 20 20 21 21 17 17 17 18 18 18 21 21 21 17 17 17 18 18 18 20 20 20 19 19 35 35 16 16 18 18 35 35 16 16 17 17 36 36 18 18 43 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 10 10 10 19 19 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 12 12 12 12 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 8 14 25 6 17 10 15 10 15 11 12 24 11 12 24 11 12 24 5 14 5 14 5 14 4 14 25 4 14 25 4 14 25 32 33 34 32 33 34 32 33 34 26 27 26 27 28 29 28 29 13 30 31 13 30 31 13 30 31 28 29 28 29 10 30 31 10 30 31 19 35 19 35 22 36 22 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 22 36 22 36 4 6 4 6 4 6 23 43 23 43 23 43 1 2 1 100.187 -142.6358 -19.4969 0.2084 -179.3992 152.1132 0.3011 -3.1043 -154.9164 55.2657 -15.3369 -162.8962 126.7174 56.1148 -91.4444 -81.3127 -151.9153 60.5255 -133.8804 48.8362 163.683 -13.6005 6.4884 -170.7951 73.1341 -46.2481 -167.649 137.8638 18.4816 -102.9192 -68.4539 172.1639 50.7631 -69.5955 50.6999 171.8157 -141.3825 -21.0871 100.0287 69.8387 -169.866 -48.7501 139.3826 -4.0147 -1.4404 -144.8377 1.242 -143.324 147.5754 3.0094 -146.793 91.5421 -30.4056 -26.1865 -147.8515 90.2009 92.7792 -28.8858 -150.8334 -145.4478 -0.3895 0.2438 145.3021 -152.4753 -28.9628 90.5813 24.7795 148.2921 -92.1638 1.5708 -145.7688 144.0474 -3.2922 141.7475 -7.1499 -2.9144 -151.8119 -155.4571 -34.8509 85.7334 -85.2367 35.3694 155.9538 61.415 -177.9788 -57.3945 29.4869 150.4626 -90.5702 -39.9563 81.0194 -160.0134 174.2285 -64.7958 54.1714 -133.2411 7.404 8.4619 149.107 -139.0098 41.402 151.8189 -27.7692 8.8586 -170.7296 -149.9617 30.0739 138.2771 -41.6874 -1.3992 178.6363 179.626 -0.0831 -0.409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 339.08549999999974 AuxInfo=1/0/N:20,21,15,11,12,22,14,9,18,13,10,23,17,19,16,8,7,1,2,5,6,4,3/E:(1,2)(4,5)(18,19)/CRV:6.3,10.3,12.3,14.3,20.1,21.1/rA:43ClClOOO1O1CCCCCCC3CCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s7;s7;s4s8;s9;s9s11;s5s7;s10s13;s8;;s16;s16s17;s4s6s17;s16;s16;s18;s1s2s22;s9;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s17;s18;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.846788 0.000000 8.474327 8.603604 0.000000 7.298656 6.748055 2.916087 0.000000 11.163225 11.160512 3.416889 4.528216 0.000000 7.056589 5.820324 4.210104 2.261936 6.335994 0.000000 9.843049 9.761960 1.464326 3.504249 2.446287 4.763083 0.000000 8.806222 8.453325 1.465095 2.470999 3.632266 3.282110 1.526386 0.000000 10.954171 10.962832 2.541779 4.945009 3.035413 5.943950 1.482281 2.688149 0.000000 8.630940 8.011741 2.506916 1.456197 3.636545 2.716836 2.490718 1.541749 3.865906 0.000000 11.550183 11.887008 3.323232 5.994551 3.314781 7.234920 2.599257 3.967579 1.524314 5.087567 0.000000 10.850010 11.128906 2.956734 5.751254 4.278300 6.590487 2.601792 3.498551 1.523992 4.909989 1.510724 0.000000 10.239196 10.109095 2.457625 3.452504 1.198452 5.162824 1.535092 2.470956 2.607911 2.482761 3.346741 3.891807 0.000000 9.507468 9.091220 2.901125 2.359917 2.421293 4.151432 2.475040 2.470466 3.824483 1.534738 4.780830 5.069080 1.522125 0.000000 8.837090 8.296557 2.519680 3.355016 4.980035 3.131653 2.678787 1.486066 3.274928 2.613606 4.633040 3.721500 3.864564 3.838674 0.000000 4.953507 3.521796 6.176951 3.654443 8.102188 3.194912 7.066514 5.814200 8.437472 4.946203 9.468209 8.992406 7.087346 5.861749 6.050248 0.000000 5.231888 4.476935 4.654373 2.318244 6.742620 2.445380 5.614798 4.426018 6.982958 3.694747 7.955047 7.501857 5.711038 4.626139 4.809048 1.548576 0.000000 4.064987 3.074674 5.627337 3.698990 8.109828 3.073133 6.722421 5.435773 7.979163 4.965717 8.943590 8.291056 7.040503 6.054656 5.476175 1.531662 1.531363 0.000000 6.496365 5.589315 3.800241 1.381656 5.855175 1.211594 4.532603 3.205795 5.868388 2.439002 7.007377 6.519999 4.732810 3.650131 3.525904 2.635202 1.478716 2.589605 0.000000 6.081548 4.043983 6.843726 4.190791 8.597665 3.098450 7.524770 6.170485 8.852313 5.203205 10.042481 9.524433 7.546934 6.222535 6.220137 1.506654 2.635912 2.600732 3.046959 0.000000 4.786330 3.633931 7.138156 4.604494 8.767399 4.618425 8.048794 6.946233 9.472720 5.975432 10.385552 10.046511 7.871772 6.617527 7.369130 1.507880 2.605443 2.624221 3.884682 2.523782 0.000000 2.682221 2.687931 6.178498 4.683180 8.801849 4.421436 7.444664 6.302220 8.647837 6.006618 9.425566 8.765693 7.802333 6.967303 6.392000 2.634504 2.597751 1.477910 3.814694 3.886956 3.059600 0.000000 1.706850 1.707101 7.489857 5.965204 10.131324 5.491563 8.764498 7.593468 9.944774 7.288595 10.716402 10.008152 9.133673 8.267579 7.584305 3.353135 3.773358 2.463214 5.009398 4.407252 3.464584 1.334569 0.000000 11.721993 11.513273 3.401776 5.413530 3.401109 6.182826 2.151228 3.107942 1.099063 4.146877 2.261092 2.264585 3.035483 4.128352 3.465169 8.899020 7.521050 8.528634 6.275509 9.143023 9.997805 9.327894 10.615226 0.000000 9.061412 8.096003 3.468638 2.095538 4.353668 2.447362 3.259013 2.208225 4.453728 1.110352 5.815432 5.562794 3.263431 2.232680 2.770459 4.992692 3.990448 5.166351 2.592368 4.918692 6.118725 6.386605 7.595921 4.484582 0.000000 12.636414 12.955611 4.379557 6.957553 3.784590 8.170544 3.495136 4.891231 2.262450 5.953696 1.087633 2.263271 4.053075 5.536740 5.488381 10.485989 8.985749 9.999302 7.992405 11.008518 11.403961 10.507820 11.800415 2.572067 6.596831 0.000000 11.196315 11.719200 3.260128 5.877860 3.060067 7.383245 2.806786 4.201976 2.263958 5.162052 1.090317 2.258562 3.245472 4.677613 5.094210 9.298662 7.765699 8.796287 6.978102 10.006983 10.085195 9.164712 10.455447 3.150281 6.030807 1.789740 0.000000 9.916597 10.358140 2.572773 5.434012 4.668616 6.256734 2.799960 3.404596 2.257634 4.847830 2.253755 1.091990 4.146848 5.159604 3.587042 8.440912 6.939774 7.613984 6.105529 9.088854 9.467774 7.955454 9.166433 3.151703 5.598472 3.153689 2.581332 0.000000 11.515580 11.737778 3.900977 6.596422 5.192754 7.172174 3.501084 4.232232 2.264990 5.694361 2.261475 1.086533 4.822749 5.965908 4.125337 9.738970 8.288034 8.978510 7.248875 10.186583 10.869226 9.471834 10.674103 2.582440 6.214251 2.605770 3.152349 1.796500 0.000000 10.306165 9.676400 3.941785 3.091432 2.753785 4.607899 3.282997 3.298823 4.455915 2.208382 5.447898 5.837349 2.179502 1.104502 4.510292 6.304219 5.251222 6.705482 4.240109 6.462398 7.013787 7.727963 8.990630 4.524750 2.415154 6.062207 5.420989 6.064814 6.662199 0.000000 8.998712 8.745826 3.246486 2.302004 2.803494 4.430669 3.198718 3.185410 4.591546 2.184344 5.333008 5.692304 2.165257 1.115932 4.587354 5.503036 4.289928 5.781061 3.650027 6.057759 6.039093 6.560485 7.842941 5.055764 2.975687 6.134167 5.011448 5.635216 6.670318 1.762516 0.000000 8.106673 7.342327 3.168151 3.138481 5.763704 2.253989 3.588868 2.155512 4.353543 2.772551 5.684471 4.755046 4.590143 4.228598 1.105904 5.227363 4.134915 4.627490 2.875521 5.304224 6.625953 5.638969 6.765321 4.547602 2.735531 6.572365 6.064572 4.484301 5.147526 4.860030 4.851087 0.000000 8.810427 8.533329 2.587451 4.094954 5.409291 3.920872 2.969654 2.146745 3.227354 3.517364 4.376818 3.196256 4.379650 4.616491 1.101503 6.632090 5.342061 5.834758 4.234738 6.934518 7.934174 6.549765 7.707191 3.567169 3.834046 5.245991 4.867298 2.891022 3.481036 5.393959 5.284084 1.775768 0.000000 9.829223 9.104390 3.344635 4.097224 5.188841 3.687028 3.044283 2.152190 3.340798 3.088203 4.805974 3.938019 4.155259 4.189751 1.098376 6.793522 5.657652 6.340683 4.273332 6.762114 8.145320 7.355835 8.517634 3.171043 2.933702 5.498617 5.444610 4.076340 4.145756 4.642845 5.104115 1.774116 1.773368 0.000000 5.233176 5.002078 4.459996 2.356351 6.346566 3.310318 5.482632 4.531108 6.883188 3.808141 7.687078 7.385778 5.426287 4.425066 5.185656 2.276886 1.103421 2.274277 2.155466 3.546776 2.762604 2.801971 4.019992 7.530516 4.347427 8.723522 7.353612 6.792570 8.263547 5.131225 3.860934 4.705219 5.648860 6.098598 0.000000 4.486029 3.184678 5.737508 4.035558 8.423246 2.797974 6.785233 5.387066 7.933922 5.089048 8.987749 8.182539 7.290102 6.366518 5.128102 2.259457 2.259973 1.106935 2.761746 2.755663 3.543636 2.152214 2.887296 8.404677 5.148596 10.025796 8.966325 7.523121 8.757832 7.001563 6.277846 4.161612 5.443516 5.920638 3.170148 0.000000 5.947283 3.536372 7.827623 5.254924 9.690225 4.001023 8.556194 7.167373 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7.389936 6.244445 6.576796 3.966086 2.605620 6.033842 5.667885 4.126461 4.584010 4.830323 4.879495 1.782391 1.796177 0.000000 5.274775 5.126784 4.918766 2.431860 7.124208 3.344017 5.893979 4.654371 7.255248 3.917899 8.131046 7.720275 5.977273 4.710693 4.946152 2.260786 1.093183 2.285198 2.169376 3.563240 2.726560 2.815661 4.038615 7.898888 4.393325 9.178635 7.813159 7.091759 8.564723 5.149467 4.355974 4.249893 5.884497 5.289406 0.000000 4.546001 2.775142 6.463902 4.013099 8.645098 2.665130 7.077534 5.572322 8.198017 5.041136 9.384260 8.565385 7.461986 6.370411 5.086082 2.227380 2.234668 1.095836 2.702453 2.718842 3.555851 2.187691 2.741891 8.579198 4.882503 10.376890 9.404457 8.013270 9.110700 6.693225 6.518878 4.324863 6.008195 4.886985 3.141803 0.000000 6.566109 5.332986 8.417428 5.378946 9.687710 4.063659 8.817752 7.482732 10.114189 6.392110 11.368287 10.828965 8.689797 7.315646 7.432580 2.166499 3.556367 3.084006 4.147309 1.105844 2.825366 4.151437 5.025834 10.364375 6.035643 12.302509 11.333176 10.427355 11.459365 7.181419 7.450533 6.920945 8.486061 7.082122 4.403767 3.106629 0.000000 6.798444 5.085642 7.007450 4.077781 8.176479 2.384019 7.241983 5.918173 8.479818 4.858815 9.802107 9.243082 7.173008 5.906001 5.847554 2.192694 2.827013 2.763780 2.790034 1.101998 3.520699 4.190824 5.052428 8.659937 4.366851 10.698627 9.862403 8.929915 9.830616 5.811603 6.222619 5.481099 6.909529 5.402606 3.868032 2.458098 1.792354 0.000000 7.489045 6.386865 7.488631 4.386787 8.300529 3.542941 7.778988 6.612201 9.152884 5.301439 10.372838 10.044349 7.401900 5.955458 6.899027 2.177168 3.153631 3.522027 3.447457 1.106287 2.806958 4.792015 5.915204 9.389298 4.982251 11.266893 10.287409 9.736665 10.759890 5.670408 6.077438 6.563508 7.996906 6.611893 3.883746 3.732058 1.788139 1.787565 0.000000 5.013061 5.587461 7.312551 4.716437 9.281013 5.081535 8.284566 7.066705 9.673128 6.185437 10.524244 10.144410 8.212571 6.821158 7.301881 2.208882 2.735238 2.854773 4.164158 3.529041 1.104026 2.861930 4.135335 10.295633 6.508259 11.569048 10.143538 9.482982 10.987148 7.030813 6.384668 6.540224 8.247613 7.531041 2.433201 3.911301 3.860165 4.378529 3.803454 0.000000 5.421703 5.562003 8.575582 5.698946 10.303947 5.366057 9.368723 8.068873 10.750999 7.070279 11.758510 11.303699 9.255523 7.812569 8.166957 2.175194 3.506121 3.094698 4.801171 2.861329 1.106044 3.330548 4.412459 11.245683 7.130631 12.779100 11.488428 10.709133 12.073010 7.854376 7.561346 7.440038 9.169657 8.170676 3.721300 3.872034 2.680734 3.869158 3.219747 1.787435 0.000000 6.582496 6.600117 7.709209 4.793714 9.017830 4.954698 8.419387 7.288585 9.873114 6.106446 10.834224 10.589021 8.069578 6.563403 7.702155 2.171440 3.124081 3.549664 4.210793 2.775156 1.105120 4.157240 5.454428 10.361599 6.245189 11.816122 10.503866 10.083167 11.440855 6.489790 6.239573 7.137297 8.742510 7.765268 3.158093 4.383064 3.127157 3.789133 2.565843 1.780044 1.788260 0.000000 2.856478 3.778190 7.085379 4.970375 9.728782 5.059450 8.199049 6.839399 9.408533 6.390524 10.233470 9.571542 8.535681 7.367182 6.654907 2.912412 2.910419 2.219198 4.278167 4.343645 2.828911 1.097042 2.084834 10.084281 6.733339 11.314431 9.932133 8.774929 10.295998 7.836018 7.022628 5.680113 7.449589 6.942565 2.715795 3.150056 4.594251 4.825801 5.063282 2.235154 3.094357 3.841737 0.000000 0.3492461 0.0903410 0.0788619 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= 265 265 265 265 265 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 17391 NPrTT= 86446 LenC2= 14029 LenP2D= 42710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.04D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 264 264 265 265 265 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1878.73652949747 -1878.10541069330 0.631118804172 -1877.04086351737 1.064547175934 -1879.04418458212 -2.003321064758 -1879.25061443961 -0.206429857486 -1879.25856216269 -0.007947723080 -1879.27064279833 -0.012080635637 -1879.27196066163 -0.001317863306 -1879.27238342062 -0.000422758988 -1879.27248684964 -0.000103429017 -1879.27256906917 -0.000082219531 -1879.27257519691 -0.000006127738 -1879.27272087504 -0.000145678130 -1879.27272414860 -0.000003273566 -1879.27272302349 0.000001125112 -1879.27272493544 -0.000001911950 -1879.27272498126 -0.000000045820 -1879.27272498480 -0.000000003538 -1879.27272498498 -0.000000000181 -1879.27272498502 -0.000000000040 -1879.27272499 20 1.873590950759e+03 -8.832330416598e+03 2.875770697543e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267456 IEndB= 267456 NGot= 402653184 MDV= 402484451 LenX= 402484451 LenY= 402402214 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. -1.81945782e-01 1.46205187e-02 8.02428841e-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 39 40 41 42 43 17 17 8 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 1 1 1 -0.014175510 -0.014778966 -0.050325956 -0.032625349 -0.000867999 0.042157132 -0.020875357 -0.002133737 -0.037665060 -0.005649269 0.009199631 -0.016690426 0.063297513 0.046150413 -0.026823973 -0.007418663 -0.039665572 0.056620138 0.012790092 0.006356543 0.016348842 0.006342079 0.011739920 0.018299186 -0.001056497 -0.000146140 0.009231158 0.009441494 0.004422197 -0.000137796 0.008993331 0.008411987 -0.008700143 -0.004259788 -0.015423246 -0.002619017 -0.056167554 -0.046239677 0.027204375 -0.010001524 0.013037515 -0.001059136 -0.004470616 -0.019054437 0.005663785 -0.002253017 -0.002269244 0.003604698 0.007946116 0.001327846 -0.004866701 -0.001355854 -0.008755085 0.005923651 -0.003335623 0.030668506 -0.046757006 0.002078671 -0.004888968 0.012625519 -0.004434218 0.004104649 -0.007404136 0.017901143 0.007292495 -0.000178722 0.025898773 0.006188238 -0.002851910 0.002690581 -0.001447185 -0.002654057 0.003629774 -0.002884882 -0.003094546 0.004248988 -0.002323666 0.004636192 -0.005565507 0.000380494 -0.001353807 -0.002898879 0.004290983 -0.001409515 0.006050541 -0.001408683 0.004429885 0.003495317 -0.001086774 0.000267499 0.003164193 -0.004204520 0.003834245 0.002940642 0.002314960 -0.000659422 0.002911373 0.000326142 -0.001283797 0.002405892 0.000840827 0.004339858 -0.004166349 -0.003122498 0.004496521 0.002451007 0.008143194 0.002468027 -0.005302799 -0.000519179 -0.001042066 0.000459420 -0.000742580 -0.001220954 0.000556655 0.006212530 0.000728907 0.001760669 -0.000829831 -0.004508774 -0.003379569 -0.000704475 0.001484752 0.001748460 0.004099845 0.003211241 -0.003810779 -0.002011573 -0.004268692 0.063297513 0.016110303 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1879.30853794821 -1879.30853531449 0.000002633721 -1879.30877524591 -0.000239931416 -1879.30877449843 0.000000747482 -1879.30877618382 -0.000001685392 -1879.30877876770 -0.000002583881 -1879.30877931410 -0.000000546399 -1879.30877932644 -0.000000012342 -1879.30877932672 -0.000000000274 -1879.30877932686 -0.000000000145 -1879.30877932687 -0.000000000006 -1879.30877933 11 1.872205322025e+03 -8.747081143854e+03 2.833871576972e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267456 IEndB= 267456 NGot= 402653184 MDV= 402484451 LenX= 402484451 LenY= 402402214 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. (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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74385 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0.21502 0.51334 0.23860 0.51137 0.24622 0.51005 0.24204 0.51333 0.25404 0.50803 0.23560 0.49930 0.21638 0.50668 0.24844 0.50853 0.23771 0.50581 0.25730 0.51116 0.21027 0.50829 0.20656 0.50850 0.27254 0.50645 0.22990 0.50865 0.27870 0.51321 0.27673 0.50751 0.26521 0.50890 0.26126 0.50771 0.26347 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 39 40 41 42 43 Cl Cl O 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 H H H 0.022469 0.007358 -0.281897 -0.272443 -0.156325 -0.261373 0.290087 0.246819 -0.269939 -0.088878 -0.499359 -0.491143 0.063783 -0.603637 -0.786326 0.317678 -0.404862 -0.270821 0.283566 -0.739439 -0.726084 0.148984 -0.462388 0.254646 0.277301 0.248067 0.242415 0.247908 0.232621 0.256373 0.284317 0.244879 0.253764 0.236892 0.278576 0.285142 0.218965 0.263646 0.212656 0.210062 0.227280 0.229839 0.228820 0.00000 -6.89581658e-01 3.22047469e-01 2.36457363e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7527 0.8186 0.6010 2.0257 -156.4692 -152.9318 -153.2110 -25.8571 1.8850 -4.8125 -2.2652 1.2722 0.9930 -25.8571 1.8850 -4.8125 -16.4072 205.2752 193.2637 11.1807 27.0957 74.4937 3.5454 77.6707 74.3585 0.5959 -13081.4949 -3149.6046 -1625.2957 -1550.3022 -723.0436 -987.6221 -644.8150 -564.0264 -617.2877 -2862.8094 -2424.9364 -802.4324 -359.1110 -268.0609 -286.6626 0 -1879.3087793 8.405E-9 1.379E-5 -1.6841148,0.9458344,0.7382804,-19.2241483,1.4014355,-3.5779637 C01 [X(C17H20Cl2O4)] -0.6895817 0.3220475 0.2364574 @ 0.000012876 -0.000013013 0.000027841 0.000001092 -0.000010358 0.000009687 -0.000007241 -0.000005904 -0.000015760 -0.000035589 -0.000004883 -0.000000628 -0.000004453 -0.000001969 -0.000013610 0.000006443 -0.000009930 0.000023782 -0.000023546 -0.000027996 0.000015484 0.000023294 -0.000004289 -0.000007203 -0.000022551 0.000007959 -0.000007107 0.000015882 -0.000011785 0.000014433 0.000005637 0.000003541 -0.000009026 0.000010599 0.000001978 0.000026812 0.000008152 0.000008144 -0.000000508 -0.000001119 0.000011092 -0.000017707 0.000016996 0.000016940 0.000025568 0.000030384 0.000001908 0.000067548 -0.000011938 0.000011169 -0.000026147 0.000001444 -0.000030309 -0.000013920 0.000021567 0.000026542 -0.000033096 -0.000013407 0.000006268 -0.000007069 0.000010985 0.000001842 -0.000039604 -0.000010138 0.000013837 -0.000001490 -0.000014670 0.000003619 0.000006139 0.000010863 0.000005129 -0.000004692 -0.000001635 0.000014444 -0.000006468 0.000000829 0.000003682 -0.000001466 -0.000000858 -0.000006985 -0.000003611 -0.000000619 -0.000000236 0.000001330 -0.000002425 0.000000265 0.000002628 -0.000003147 0.000001575 -0.000004703 -0.000000229 0.000001021 -0.000004686 -0.000009653 0.000004929 -0.000005696 -0.000005361 0.000003656 0.000003830 0.000000704 0.000000134 0.000003678 -0.000001160 -0.000008403 -0.000002247 0.000010310 0.000007885 0.000012910 0.000003193 0.000003253 0.000003531 -0.000001974 0.000002675 -0.000001702 -0.000002871 0.000005789 -0.000013741 -0.000005726 -0.000015074 0.000001992 -0.000003964 0.000001239 0.000003112 -0.000004709 -0.000001870 -0.000003929 -0.000002267 -0.000017510 -0.000004490 339.08549999999974 AuxInfo=1/0/N:20,21,15,11,12,22,14,9,18,13,10,23,17,19,16,8,7,1,2,5,6,4,3/E:(1,2)(4,5)(18,19)/CRV:6.3,10.3,12.3,14.3,20.1,21.1/rA:43ClClOOO1O1CCCCCCC3CCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s7;s7;s4s8;s9;s9s11;s5s7;s10s13;s8;;s16;s16s17;s4s6s17;s16;s16;s18;s1s2s22;s9;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s17;s18;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000186239 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H20Cl2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 339.08549999999974 0 1 AuxInfo=1/0/N:20,21,15,11,12,22,14,9,18,13,10,23,17,19,16,8,7,1,2,5,6,4,3/E:(1,2)(4,5)(18,19)/CRV:6.3,10.3,12.3,14.3,20.1,21.1/rA:43ClClOOO1O1CCCCCCC3CCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s7;s7;s4s8;s9;s9s11;s5s7;s10s13;s8;;s16;s16s17;s4s6s17;s16;s16;s18;s1s2s22;s9;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s17;s18;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18432.inp" -scrdir="/scratch/" chk=000186239-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 000186239 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 35 35 16 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 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 3 3 0 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 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 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 0.000059 0.075924 0.025841 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.269107e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2161.6955073035 286 656 286 94 94 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 43 43 43 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 0 0 0 0 0 339.08549999999974 AuxInfo=1/0/N:20,21,15,11,12,22,14,9,18,13,10,23,17,19,16,8,7,1,2,5,6,4,3/E:(1,2)(4,5)(18,19)/CRV:6.3,10.3,12.3,14.3,20.1,21.1/rA:43ClClOOO1O1CCCCCCC3CCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s7;s7;s4s8;s9;s9s11;s5s7;s10s13;s8;;s16;s16s17;s4s6s17;s16;s16;s18;s1s2s22;s9;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s17;s18;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.030483 0.000000 8.626221 7.871905 0.000000 7.136469 6.201508 3.113225 0.000000 11.718436 10.638111 3.555823 4.854452 0.000000 6.874022 5.057807 4.815515 2.343828 6.253857 0.000000 9.789953 8.653312 1.532853 3.677921 2.473120 4.977109 0.000000 8.399683 7.155637 1.514065 2.502488 3.636560 3.602271 1.522767 0.000000 10.735599 9.501060 2.591396 5.096804 3.038538 6.146488 1.490887 2.705035 0.000000 8.367720 7.130385 2.516202 1.488612 3.604977 2.779775 2.477557 1.537341 3.880157 0.000000 11.482769 10.545778 3.216023 6.147613 3.605387 7.484648 2.614375 3.906941 1.537797 5.078729 0.000000 10.535389 9.442266 3.033111 5.848276 4.472164 6.868230 2.641595 3.435734 1.537186 4.872418 1.533261 0.000000 10.476314 9.406188 2.473134 3.681743 1.251065 5.156231 1.526967 2.441413 2.628545 2.432310 3.490385 3.994420 0.000000 9.545902 8.560559 2.753172 2.476264 2.492296 4.128353 2.480920 2.457739 3.892556 1.539719 4.839053 5.107174 1.538077 0.000000 7.766536 6.220032 2.576004 3.217277 4.982740 3.491975 2.695752 1.507886 3.312659 2.637156 4.538325 3.559210 3.862297 3.886079 0.000000 5.385035 4.674002 6.697433 3.735969 8.424421 3.201262 7.362722 6.016119 8.712290 5.031427 9.813474 9.310780 7.332448 5.952994 6.082494 0.000000 5.323412 4.598036 5.175359 2.365602 7.202219 2.454275 5.941125 4.584354 7.277896 3.752990 8.320786 7.812120 6.045424 4.763583 4.703593 1.560755 0.000000 4.193738 3.237548 6.325717 3.760418 8.581931 3.044387 7.104771 5.641623 8.323369 5.020122 9.406011 8.697343 7.394769 6.202124 5.373391 1.539824 1.567043 0.000000 6.388515 5.124882 4.280419 1.407321 6.030386 1.257189 4.760612 3.389489 6.075316 2.467516 7.254144 6.749721 4.874552 3.682065 3.570658 2.669797 1.482498 2.609199 0.000000 6.560488 5.309976 7.369912 4.306269 8.593576 3.131674 7.752542 6.448955 9.074586 5.310922 10.314235 9.830389 7.592770 6.211198 6.507715 1.527156 2.672692 2.619115 3.121744 0.000000 5.506812 5.564169 7.553279 4.685565 9.249527 4.647318 8.354943 7.102851 9.759862 6.079094 10.735630 10.345087 8.206081 6.759646 7.318505 1.528571 2.615363 2.651961 3.921177 2.560100 0.000000 2.778522 2.798090 6.895098 4.727922 9.535600 4.382558 7.891802 6.448814 9.046655 6.050436 9.983074 9.210116 8.317789 7.197634 6.081994 2.653433 2.629559 1.479593 3.818974 3.911900 3.102249 0.000000 1.809591 1.807625 7.533422 5.705804 10.392537 5.140361 8.536496 7.070933 9.548115 6.902460 10.466299 9.533006 9.150787 8.163604 6.440278 3.871178 3.812010 2.520516 4.777958 4.934259 4.372516 1.353278 0.000000 11.423353 9.947364 3.525575 5.619263 3.122157 6.362035 2.170114 3.266131 1.096051 4.259259 2.245110 2.258942 2.963237 4.269201 3.743129 9.149754 7.797278 8.808397 6.482441 9.342017 10.279230 9.645300 10.138172 0.000000 8.661077 7.074460 3.454368 2.112223 3.999328 2.308386 3.078604 2.164902 4.293618 1.105941 5.662014 5.364243 2.987021 2.214397 2.844032 5.020484 3.956808 5.058635 2.506387 4.992929 6.221981 6.255499 7.064605 4.414178 0.000000 12.552246 11.543469 4.277831 7.126419 3.977064 8.383733 3.497743 4.863369 2.261357 5.969526 1.092872 2.272461 4.162275 5.622732 5.459791 10.812983 9.341603 10.434703 8.224131 11.245036 11.752527 11.048164 11.523013 2.522796 6.460399 0.000000 11.273064 10.610032 2.979062 5.989226 3.610513 7.615271 2.790496 4.035330 2.258982 5.088218 1.093465 2.255567 3.464694 4.683619 4.854173 9.650220 8.139610 9.298984 7.206252 10.265693 10.439625 9.796928 10.345117 3.134561 5.841859 1.842471 0.000000 9.624844 8.728660 2.640704 5.472704 4.959395 6.589774 2.832517 3.252569 2.258276 4.744975 2.248885 1.093646 4.270118 5.132614 3.238797 8.790881 7.260744 8.081622 6.347441 9.451876 9.767577 8.455506 8.730245 3.153017 5.360714 3.151167 2.528391 0.000000 11.066713 9.806031 4.049684 6.693662 5.259125 7.447605 3.536344 4.226555 2.263585 5.677949 2.269237 1.093706 4.871018 6.014295 4.060367 10.041426 8.574677 9.346499 7.471000 10.495382 11.151905 9.856243 10.069862 2.547097 6.023120 2.583706 3.153666 1.848124 0.000000 10.163194 9.084093 3.847617 3.041992 2.726480 4.340825 3.392157 3.395823 4.693359 2.228441 5.673886 6.026672 2.192083 1.100865 4.725648 6.064584 5.097606 6.543217 4.024800 6.096877 6.832237 7.663818 8.703350 4.876393 2.466599 6.344966 5.566824 6.149624 6.876871 0.000000 9.287341 8.659150 2.750347 2.519801 3.012993 4.602197 2.987369 2.954523 4.404353 2.175826 5.085552 5.442598 2.164018 1.105521 4.386329 5.877355 4.655468 6.169646 3.868224 6.351833 6.469572 7.013858 8.040178 4.974401 3.072339 5.927417 4.692444 5.311807 6.444211 1.791346 0.000000 6.673844 5.266591 2.924389 3.033108 5.788207 3.277254 3.509649 2.154729 4.243076 2.992911 5.309976 4.298335 4.593358 4.345966 1.104653 5.441795 4.045421 4.554107 3.177326 6.050459 6.634905 5.103712 5.399104 4.790548 3.303142 6.297490 5.473161 3.730853 4.828863 5.205877 4.646346 0.000000 8.293787 6.800916 2.799568 4.226942 5.237630 4.567929 2.830591 2.164337 2.939169 3.559049 4.011490 2.779440 4.241306 4.602441 1.100663 7.118960 5.717628 6.314369 4.652708 7.583310 8.329544 6.886617 7.106801 3.394929 3.806464 4.880082 4.454027 2.457058 3.120636 5.495001 5.073895 1.789532 0.000000 8.047669 6.124965 3.507297 3.517827 5.289430 3.091631 3.280886 2.155495 3.830322 2.845205 5.220629 4.253324 4.243871 4.190403 1.104396 6.026631 4.824034 5.365251 3.557286 6.205053 7.389936 6.244444 6.576796 3.966086 2.605621 6.033842 5.667885 4.126461 4.584011 4.830323 4.879496 1.782391 1.796177 0.000000 5.274775 5.126785 4.918766 2.431860 7.124207 3.344017 5.893978 4.654370 7.255248 3.917899 8.131046 7.720275 5.977273 4.710692 4.946152 2.260787 1.093184 2.285199 2.169377 3.563241 2.726561 2.815661 4.038615 7.898888 4.393325 9.178634 7.813158 7.091759 8.564723 5.149467 4.355974 4.249893 5.884497 5.289406 0.000000 4.546001 2.775142 6.463902 4.013099 8.645098 2.665129 7.077534 5.572322 8.198017 5.041136 9.384260 8.565385 7.461986 6.370411 5.086082 2.227379 2.234669 1.095836 2.702453 2.718842 3.555851 2.187691 2.741891 8.579198 4.882503 10.376889 9.404456 8.013270 9.110700 6.693226 6.518878 4.324863 6.008195 4.886984 3.141803 0.000000 6.566109 5.332986 8.417429 5.378947 9.687710 4.063659 8.817752 7.482732 10.114189 6.392111 11.368287 10.828966 8.689797 7.315647 7.432580 2.166499 3.556368 3.084006 4.147310 1.105844 2.825366 4.151437 5.025834 10.364376 6.035643 12.302510 11.333176 10.427356 11.459366 7.181419 7.450533 6.920946 8.486061 7.082122 4.403768 3.106630 0.000000 6.798444 5.085642 7.007450 4.077782 8.176479 2.384019 7.241983 5.918173 8.479818 4.858816 9.802107 9.243082 7.173008 5.906002 5.847554 2.192694 2.827013 2.763779 2.790034 1.101998 3.520699 4.190824 5.052428 8.659938 4.366851 10.698627 9.862402 8.929915 9.830616 5.811604 6.222619 5.481099 6.909528 5.402606 3.868032 2.458098 1.792354 0.000000 7.489044 6.386866 7.488631 4.386787 8.300529 3.542942 7.778987 6.612201 9.152884 5.301439 10.372838 10.044349 7.401899 5.955458 6.899027 2.177168 3.153631 3.522027 3.447457 1.106288 2.806958 4.792015 5.915204 9.389298 4.982251 11.266893 10.287408 9.736665 10.759890 5.670408 6.077438 6.563508 7.996906 6.611893 3.883746 3.732058 1.788139 1.787565 0.000000 5.013061 5.587461 7.312551 4.716438 9.281013 5.081535 8.284566 7.066705 9.673128 6.185437 10.524244 10.144410 8.212571 6.821158 7.301881 2.208883 2.735239 2.854773 4.164159 3.529041 1.104026 2.861930 4.135335 10.295634 6.508259 11.569049 10.143538 9.482983 10.987149 7.030814 6.384669 6.540224 8.247614 7.531041 2.433201 3.911301 3.860165 4.378530 3.803454 0.000000 5.421704 5.562004 8.575582 5.698946 10.303946 5.366056 9.368722 8.068872 10.750999 7.070279 11.758510 11.303698 9.255523 7.812569 8.166956 2.175194 3.506121 3.094697 4.801171 2.861329 1.106043 3.330548 4.412459 11.245683 7.130630 12.779100 11.488427 10.709133 12.073010 7.854376 7.561346 7.440038 9.169656 8.170676 3.721300 3.872034 2.680734 3.869157 3.219746 1.787434 0.000000 6.582495 6.600117 7.709209 4.793714 9.017830 4.954698 8.419387 7.288584 9.873114 6.106446 10.834224 10.589021 8.069577 6.563403 7.702155 2.171440 3.124081 3.549663 4.210793 2.775156 1.105119 4.157240 5.454427 10.361599 6.245189 11.816121 10.503865 10.083167 11.440855 6.489790 6.239573 7.137297 8.742509 7.765267 3.158093 4.383064 3.127157 3.789133 2.565843 1.780043 1.788260 0.000000 2.856478 3.778190 7.085379 4.970374 9.728782 5.059449 8.199048 6.839398 9.408533 6.390523 10.233469 9.571541 8.535680 7.367182 6.654906 2.912411 2.910419 2.219198 4.278167 4.343644 2.828912 1.097041 2.084834 10.084281 6.733338 11.314431 9.932132 8.774929 10.295997 7.836018 7.022628 5.680112 7.449588 6.942564 2.715795 3.150055 4.594251 4.825801 5.063282 2.235154 3.094358 3.841737 0.000000 C17H20Cl2O4 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 0 0 0 0 0 339.08549999999974 AuxInfo=1/0/N:20,21,15,11,12,22,14,9,18,13,10,23,17,19,16,8,7,1,2,5,6,4,3/E:(1,2)(4,5)(18,19)/CRV:6.3,10.3,12.3,14.3,20.1,21.1/rA:43ClClOOO1O1CCCCCCC3CCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s7;s7;s4s8;s9;s9s11;s5s7;s10s13;s8;;s16;s16s17;s4s6s17;s16;s16;s18;s1s2s22;s9;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s17;s18;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3492461 0.0903410 0.0788619 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= 17391 NPrTT= 86446 LenC2= 14029 LenP2D= 42710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.04D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 264 264 265 265 265 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1878.78986192356 -1878.01791052173 0.771951401838 -1877.13580386995 0.882106651773 -1879.07988340861 -1.944079538657 -1879.27536941832 -0.195486009705 -1879.28584508587 -0.010475667554 -1879.30597088905 -0.020125803177 -1879.30753508586 -0.001564196815 -1879.30822442765 -0.000689341792 -1879.30850438859 -0.000279960936 -1879.30862130214 -0.000116913549 -1879.30863796591 -0.000016663776 -1879.30878326225 -0.000145296337 -1879.30878603008 -0.000002767829 -1879.30878552348 0.000000506595 -1879.30878689436 -0.000001370872 -1879.30878702118 -0.000000126819 -1879.30878702497 -0.000000003791 -1879.30878702518 -0.000000000218 -1879.30878702524 -0.000000000060 -1879.30878702533 -0.000000000085 -1879.30878703 21 1.872205413917e+03 -8.747081496816e+03 2.833871788571e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267928 IEndB= 267928 NGot= 402653184 MDV= 402483979 LenX= 402483979 LenY= 402401742 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652464 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= 690000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 3.38D+02 7.43D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 1.35D+02 2.84D+00. 129 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 4.18D-01 9.04D-02. 129 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 3.67D-04 3.61D-03. 86 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 8.17D-08 2.23D-05. 11 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 6.10D-12 3.44D-07. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 2.65D-15 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 616 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.485 16.000 214.553 2.155 -4.023 170.476 404.054 61.859 350.851 4.353 -5.060 342.484 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6597.500S Mon Oct 9 20:55:54 2017 -100.72907 -100.72720 -18.81865 -18.79252 -18.77552 -18.77263 -10.04298 -10.01798 -10.00529 -9.98302 -9.98185 -9.97847 -9.95337 -9.94328 -9.94303 -9.94118 -9.92456 -9.92091 -9.90868 -9.90712 -9.90510 -9.90456 -9.89694 -9.20787 -9.20598 -7.03402 -7.03229 -7.01963 -7.01946 -7.01763 -7.01757 -1.01920 -0.98809 -0.96715 -0.94262 -0.84304 -0.82448 -0.79023 -0.77115 -0.75986 -0.71109 -0.69584 -0.68530 -0.66116 -0.63942 -0.63167 -0.59660 -0.56389 -0.54482 -0.54088 -0.51748 -0.51247 -0.50545 -0.49132 -0.47242 -0.45370 -0.45113 -0.44216 -0.43742 -0.42629 -0.42147 -0.41591 -0.40719 -0.40188 -0.40052 -0.39300 -0.38202 -0.37796 -0.37211 -0.36921 -0.36455 -0.36125 -0.35563 -0.35127 -0.34732 -0.33847 -0.33733 -0.32617 -0.32209 -0.32142 -0.31478 -0.30340 -0.29870 -0.29503 -0.29178 -0.28162 -0.27612 -0.27005 -0.26663 -0.25361 -0.24497 -0.23874 -0.22153 -0.20874 -0.09251 -0.07358 -0.06074 -0.04226 -0.00504 0.00792 0.04030 0.06144 0.07378 0.07454 0.07718 0.07791 0.08265 0.08603 0.09518 0.09993 0.10299 0.11417 0.11463 0.11507 0.12157 0.12518 0.12652 0.13282 0.13479 0.14749 0.15566 0.16035 0.16493 0.16700 0.17230 0.17756 0.18252 0.18543 0.19503 0.19934 0.20026 0.20765 0.21089 0.21662 0.22731 0.23067 0.23332 0.23514 0.23825 0.25221 0.25676 0.26262 0.27016 0.27229 0.27619 0.28464 0.28710 0.28926 0.29913 0.30412 0.30705 0.31301 0.31676 0.32320 0.32941 0.33913 0.34690 0.35560 0.35654 0.36018 0.36808 0.37285 0.37839 0.38680 0.39306 0.40092 0.40542 0.41220 0.41840 0.42410 0.42678 0.43817 0.44608 0.45203 0.45685 0.45995 0.46618 0.47235 0.48631 0.49545 0.50513 0.50798 0.51228 0.51901 0.52287 0.54246 0.54773 0.55399 0.58139 0.58713 0.59486 0.62662 0.64993 0.66211 0.67354 0.67903 0.68441 0.69826 0.70065 0.71045 0.73524 0.74499 0.74872 0.76335 0.77322 0.79511 0.81122 0.83057 0.83802 0.84264 0.86024 0.87284 0.89077 0.89694 0.90136 0.91432 0.92706 0.94285 0.95303 0.96904 0.97775 0.98545 1.00828 1.01177 1.03223 1.04950 1.05744 1.07002 1.07661 1.08929 1.10295 1.10787 1.11231 1.12148 1.13258 1.14202 1.15060 1.17839 1.18638 1.20224 1.21582 1.22907 1.26129 1.27169 1.27921 1.28827 1.29890 1.35305 1.37900 1.39980 1.47294 1.65966 1.68868 1.72321 1.79871 5.84892 5.86246 5.86575 5.87262 5.89481 5.90079 8.70607 8.82972 22.29616 22.35114 22.39841 22.50175 22.51856 22.53803 22.57522 22.59867 22.61569 22.61952 22.62637 22.64108 22.64785 22.65222 22.65849 22.67564 22.69107 41.51460 41.52340 41.52586 41.56537 217.59424 217.73538 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 39 40 41 42 43 Cl Cl O 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 H H H 0.022490 0.007334 -0.281927 -0.272478 -0.156326 -0.261426 0.290276 0.246708 -0.270209 -0.088505 -0.499354 -0.491076 0.063790 -0.603850 -0.786424 0.317742 -0.404967 -0.270809 0.283595 -0.739488 -0.726063 0.149122 -0.462428 0.254704 0.277222 0.248075 0.242407 0.247914 0.232598 0.256404 0.284373 0.244908 0.253793 0.236919 0.278601 0.285122 0.218961 0.263656 0.212665 0.210075 0.227268 0.229837 0.228773 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 Cl Cl O O O O C C C C C C C C C C C C C C C C C 0.022490 0.007334 -0.281927 -0.272478 -0.156326 -0.261426 0.290276 0.246708 -0.015505 0.188717 -0.008872 -0.010564 0.063790 -0.063073 -0.050804 0.317742 -0.126366 0.014313 0.283595 -0.044206 -0.058884 0.377894 -0.462428 0.00000 -5.86855550e-01 5.31138323e-01 9.13815972e-02 2.71484815e+02 1.59995483e+01 2.14552549e+02 2.15470958e+00 -4.02266306e+00 1.70475720e+02 -5.7623 -0.0019 -0.0019 -0.0014 2.6605 6.4894 12.4066 19.1108 24.5070 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0623 18.8692 24.4868 41.6903 50.1502 68.9418 72.0749 88.3065 95.6344 124.3475 140.0622 145.0038 161.6534 168.0241 179.1387 185.7608 209.6956 211.9102 231.4320 242.2872 256.7293 285.1630 297.5059 306.3634 324.1160 331.0757 346.2455 369.8255 395.3938 416.8904 442.1533 451.6035 486.9629 496.7332 534.3679 559.5751 588.3775 600.6455 608.2306 627.7408 668.2058 678.2352 716.8303 729.6687 777.0608 779.9208 802.3926 811.5578 825.7737 831.9486 854.4058 865.2684 890.8787 900.1806 922.8944 956.3330 960.3113 973.1957 988.4058 1006.9247 1015.8141 1021.1651 1044.4642 1048.7001 1056.0339 1068.3687 1077.1101 1082.5723 1093.6992 1111.8538 1117.5773 1126.2701 1156.9177 1167.0646 1173.3731 1189.1998 1206.0672 1220.6714 1246.4730 1250.4098 1265.7087 1286.7949 1297.3856 1327.7296 1349.3209 1360.0418 1391.1908 1399.7068 1401.8317 1416.8087 1426.7532 1428.3338 1438.0100 1461.1599 1463.8311 1469.7395 1472.8542 1473.5148 1484.0680 1491.0646 1620.2049 1643.4053 1664.2684 2979.6498 2982.6970 2997.7893 3024.4826 3031.0990 3064.9148 3074.0554 3082.7855 3084.1656 3101.0942 3102.6849 3106.4452 3110.1522 3118.8778 3119.9513 3125.3399 3135.7140 3155.8076 3203.0451 3221.8693 9.7858 5.5832 10.7204 4.2468 6.6273 3.4062 7.5732 5.0104 3.7682 3.6010 3.7034 3.3921 1.8096 2.3981 2.1435 1.8869 1.7274 2.2992 1.8054 4.0408 3.9137 8.4690 3.7063 4.5532 4.4408 3.8668 4.6847 2.7854 3.8621 4.5830 4.0302 3.9431 5.3069 3.4320 3.3376 3.6852 4.5521 6.0605 4.6020 4.5866 3.9014 4.1330 5.1346 4.0406 3.9544 2.1236 1.4763 2.0122 2.1195 2.1514 2.4717 4.3674 4.5456 3.5894 2.7410 1.5487 2.3936 2.0437 1.6969 3.0690 1.6123 2.7121 1.6789 1.7995 1.2656 1.9097 1.1939 1.3955 1.2686 1.7609 2.1061 1.8656 3.3926 1.5399 1.4147 3.1717 1.9756 1.5837 1.4544 2.0833 1.5631 1.8002 1.7963 1.5285 1.6870 2.0315 1.2415 1.3280 1.3850 2.0694 1.5575 1.4630 1.1182 1.1045 1.0526 1.3780 1.1376 1.0491 1.1140 1.0634 9.9016 8.8290 12.3287 1.0368 1.0366 1.0375 1.0638 1.0830 1.0991 1.0991 1.0990 1.0983 1.0524 1.0986 1.1006 1.0622 1.0987 1.0870 1.0903 1.0882 1.0892 1.1175 1.1157 0.0008 0.0012 0.0038 0.0043 0.0098 0.0095 0.0232 0.0230 0.0203 0.0328 0.0428 0.0420 0.0279 0.0399 0.0405 0.0384 0.0448 0.0608 0.0570 0.1398 0.1520 0.4058 0.1933 0.2518 0.2749 0.2497 0.3309 0.2245 0.3557 0.4693 0.4642 0.4738 0.7414 0.4989 0.5615 0.6799 0.9285 1.2882 1.0031 1.0649 1.0264 1.1201 1.5545 1.2675 1.4068 0.7611 0.5600 0.7808 0.8515 0.8773 1.0631 1.9265 2.1256 1.7137 1.3755 0.8345 1.3005 1.1404 0.9768 1.8333 0.9802 1.6663 1.0791 1.1660 0.8315 1.2843 0.8161 0.9636 0.8941 1.2826 1.5498 1.3943 2.6754 1.2357 1.1476 2.6427 1.6931 1.3904 1.3314 1.9191 1.4754 1.7563 1.7814 1.5875 1.8096 2.2140 1.4157 1.5329 1.6036 2.4474 1.8680 1.7586 1.3623 1.3893 1.3290 1.7539 1.4540 1.3421 1.4456 1.3930 15.3142 14.0492 20.1194 5.4233 5.4334 5.4934 5.7334 5.8622 6.0829 6.1192 6.1535 6.1554 5.9632 6.2313 6.2575 6.0539 6.2968 6.2338 6.2747 6.3044 6.3910 6.7553 6.8233 0.4345 1.4234 0.1947 0.7947 0.0963 1.1931 1.9244 0.1706 1.3901 2.3570 2.1301 0.2763 1.2989 0.6842 0.4602 1.7355 1.4209 2.7376 2.0797 3.1397 11.0530 5.3273 0.7254 0.7493 4.3958 3.4175 6.6080 0.3374 7.0439 2.9762 11.5478 14.4027 1.6646 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