Gaussian 09 GINC-KIMIK2097 CBGUSER 000156754 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 430.6992095999997 0 1 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50ClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8189.inp" -scrdir="/scratch/" chk=000156754.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000156754 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 35 19 19 19 16 16 16 14 12 12 12 12 12 12 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 1 1 0 0 0 2 0 0 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 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 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 R47 R48 R49 R50 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.7336 1.3583 1.3582 1.3585 1.3598 1.4339 1.2226 1.3611 1.3848 1.1606 1.5006 1.4951 1.4926 1.4919 1.4954 1.4552 1.0863 1.4852 1.0863 1.0974 1.0959 1.0939 1.0953 1.0958 1.0952 1.3431 1.0873 1.492 1.4912 1.4771 1.0986 1.3949 1.3948 1.3948 1.0872 1.3949 1.0868 1.3948 1.3948 1.0861 1.0866 1.3831 1.3831 1.3948 1.0861 1.3948 1.0858 1.3949 1.0861 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A84 A85 A86 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 115.3013 117.703 119.8271 117.3848 117.1307 119.5383 113.2611 120.4776 118.0422 118.3488 115.7104 113.9006 120.0564 117.2423 118.3459 116.5858 114.0742 109.43 110.7544 115.7687 106.4622 105.1303 108.7688 110.6675 112.1704 110.6181 107.5508 108.2002 107.4699 127.8642 117.2487 114.84 127.0607 111.3641 121.5752 121.3052 114.4524 124.2423 109.9473 109.3467 106.9292 112.6189 108.3557 109.4768 106.8101 106.4435 111.8053 106.441 111.8238 113.094 120.009 119.989 120.002 119.9983 119.8074 120.1895 119.9922 120.7931 119.2146 120.0123 119.9864 120.0013 120.0071 119.998 119.9949 119.999 120.3323 119.6687 119.1509 119.1545 121.6946 119.1577 122.2598 118.5662 119.1476 120.9291 119.9232 120.0001 120.021 119.9784 120.0139 119.9927 119.9934 119.9861 120.0021 120.0118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A87 A88 8 8 20 20 17 17 1 1 -1 -2 180.3119 estimate D2E/DX2|estimate D2E/DX2 179.5332 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 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 50 -0.0091 179.979 175.8785 -59.9924 58.4489 45.0076 -134.9998 45.0034 -134.9827 -1.2147 -149.0062 142.8491 -4.9423 -2.9021 142.9942 -146.0701 -0.1738 98.1165 -144.8171 -20.414 167.2634 -75.6702 48.7329 -47.3267 69.7397 -165.8572 -83.6672 36.4478 156.426 -152.8227 -32.7077 87.2705 62.6781 -177.2069 -57.2287 0.3764 -141.6486 140.7958 -1.2292 -86.3987 96.2424 -156.2635 26.3776 62.6338 -114.7251 -154.3092 25.6797 -84.1547 95.8341 58.7833 -121.2279 -0.0558 179.9685 177.3569 -2.6188 0.0018 -119.7173 120.1372 179.979 60.2599 -59.8856 33.8943 -146.1309 -88.3145 91.6603 150.4328 -29.5924 179.9772 -0.8157 0.0024 179.2096 -179.9829 -0.0967 -0.0081 179.8781 179.9942 0.0016 0.7902 -179.2024 0.0097 179.9601 -179.8783 0.0721 -179.9926 0.0329 0.0 -179.9745 -0.0057 179.969 -179.9561 0.0186 179.991 1.478 -0.0234 -178.5363 -179.991 0.0291 0.0234 -179.9566 0.0142 -179.7037 178.5825 -1.1355 -0.0142 -179.9884 179.9659 -0.0083 -0.0057 -179.9704 179.7124 -0.2524 0.0057 179.9704 179.9799 -0.0554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 300 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 50 50 50 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= 26106 NPrTT= 134093 LenC2= 21449 LenP2D= 64359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 6.18D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 Using GEDIIS/GDIIS optimizer. local minimum Step number 67 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00154 0.00277 0.00321 0.00404 0.00516 0.00566 0.01538 0.01738 0.01855 0.01944 0.02024 0.02091 0.02138 0.02150 0.02156 0.02160 0.02162 0.02166 0.02176 0.02179 0.02186 0.02211 0.02229 0.02240 0.02247 0.02259 0.02304 0.02368 0.02505 0.02574 0.02606 0.02810 0.03196 0.03395 0.04227 0.04648 0.05723 0.05795 0.05834 0.05976 0.06083 0.06664 0.07781 0.08299 0.09229 0.09484 0.10036 0.10746 0.11621 0.12374 0.12865 0.15446 0.15722 0.15855 0.15880 0.15934 0.15983 0.15993 0.15999 0.16004 0.16008 0.16018 0.16040 0.16065 0.16134 0.16198 0.16389 0.17684 0.18431 0.19469 0.19851 0.21112 0.21635 0.21875 0.22012 0.22353 0.22788 0.23217 0.23252 0.23589 0.23758 0.24283 0.24706 0.25048 0.25347 0.25447 0.25858 0.26287 0.26722 0.28146 0.28760 0.30149 0.30953 0.32021 0.32991 0.33175 0.33650 0.33746 0.34039 0.34154 0.34177 0.34195 0.34295 0.34425 0.34682 0.34923 0.35121 0.35197 0.35224 0.35234 0.35249 0.35270 0.35278 0.35288 0.35298 0.35314 0.35341 0.35492 0.37174 0.37429 0.38758 0.41704 0.42479 0.42545 0.43143 0.43231 0.45091 0.45444 0.46342 0.46445 0.46615 0.46857 0.47258 0.47830 0.48292 0.49260 0.50661 0.52295 0.53373 0.56693 0.58394 0.92863 1.25713 RFO step: Lambda=-1.67932791D-08. 1 2 0.00109322 0.00000035 0.00000022 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 R47 R48 R49 R50 R51 R52 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 A84 A85 A86 A87 A88 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 3.43663 2.68094 2.67749 2.67365 2.66099 2.86918 2.37719 2.66530 2.69129 2.25232 2.92860 2.94084 2.88466 2.88913 2.96575 2.78514 2.07001 2.80016 2.06555 2.08885 2.08898 2.08077 2.08941 2.08783 2.08932 2.56100 2.07410 2.83659 2.87474 2.78186 2.09205 2.67460 2.67594 2.66895 2.06893 2.67052 2.06919 2.67374 2.66357 2.06885 2.06724 2.67146 2.66621 2.66977 2.06823 2.66913 2.06744 2.67314 2.06973 2.67345 2.06998 2.06912 2.00943 2.12414 2.10009 2.02331 2.10633 2.01091 1.98890 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0.00008 0.00007 -0.00015 0.00007 0.00005 -0.00010 0.00000 0.00004 0.00003 0.00000 0.00010 -0.00005 -0.00003 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00011 -0.00003 0.00001 0.00002 -0.00005 0.00003 -0.00004 -0.00007 0.00000 -0.00002 0.00010 -0.00003 0.00010 -0.00008 0.00008 -0.00005 0.00004 -0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00005 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00002 0.00004 -0.00001 0.00004 0.00002 -0.00007 0.00003 -0.00004 -0.00003 0.00000 0.00008 -0.00004 -0.00004 0.00007 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00004 -0.00005 0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 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0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00004 0.00001 0.00001 -0.00003 -0.00003 0.00000 -0.00001 0.00002 3.43671 2.68101 2.67735 2.67372 2.66104 2.86908 2.37718 2.66533 2.69132 2.25232 2.92871 2.94079 2.88463 2.88914 2.96579 2.78511 2.07000 2.80016 2.06555 2.08886 2.08899 2.08078 2.08941 2.08783 2.08933 2.56101 2.07410 2.83659 2.87471 2.78189 2.09207 2.67462 2.67593 2.66894 2.06894 2.67053 2.06919 2.67375 2.66358 2.06886 2.06724 2.67147 2.66620 2.66976 2.06822 2.66916 2.06744 2.67316 2.06973 2.67344 2.06998 2.06912 2.00944 2.12404 2.10006 2.02332 2.10634 2.01087 1.98893 2.12621 2.00725 2.11462 1.97686 2.00266 2.12936 2.02431 2.11432 2.01139 1.97308 1.91554 1.91612 1.97487 1.88279 1.89170 1.88029 1.92278 1.95730 1.92793 1.88331 1.88526 1.88509 2.18569 2.05558 2.04190 2.13940 1.91005 2.23373 2.15067 1.96982 2.16269 1.92704 1.83559 1.86612 1.98921 1.92146 1.91895 1.84641 1.85930 1.96764 1.86172 1.97065 1.94987 2.10459 2.07314 2.10517 2.07859 2.10070 2.10388 2.08481 2.09314 2.10518 2.15924 2.01317 2.10905 2.10405 2.09265 2.08644 2.08462 2.07360 2.12497 2.13945 2.02238 2.11778 2.07423 2.10678 2.10212 2.07939 2.07933 2.12446 2.10514 2.08088 2.09715 2.10130 2.08532 2.09656 2.08840 2.09672 2.09806 3.15511 3.16219 0.01915 -3.11733 1.67127 -2.45866 -0.41889 0.46615 -2.73822 0.73270 -2.49854 0.00630 -2.54908 2.51691 -0.03847 -0.00103 2.52806 -2.50129 0.02780 1.38270 -2.83383 -0.73266 2.63604 -1.58049 0.52068 -1.13946 0.92720 3.02837 -1.52088 0.57709 2.68086 -2.70995 -0.61198 1.49179 1.02967 3.12764 -1.05178 -0.00104 -2.48369 2.48449 0.00184 -2.38750 0.75966 2.64590 -0.49013 0.16929 -2.96673 2.41320 -0.72293 -2.62781 0.51925 -0.13204 3.01502 -0.00765 3.12922 3.12841 -0.01791 1.04902 -1.04243 -3.14092 -2.08828 2.10345 0.00496 1.42361 -1.69257 -0.63769 2.52932 -2.80313 0.36387 -3.12209 0.01486 -0.00637 3.13058 3.11159 -0.01835 -0.00459 -3.13452 3.08714 0.01163 -0.04981 -3.12532 0.01054 3.14137 3.14039 -0.01196 -3.08659 0.05743 -0.00582 3.13821 -0.00540 3.13368 -3.13627 0.00281 3.06447 -0.06670 0.01734 -3.11383 -3.06355 0.07343 -0.01040 3.12657 -0.01086 3.13610 3.12033 -0.01590 -0.00314 -3.14144 -3.13999 0.00489 -0.00227 -3.14065 3.13390 -0.00447 0.00939 -3.13543 -3.13552 0.00285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000006 0.004465 0.001093 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.415215e-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 R47 R48 R49 R50 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.8186 1.4187 1.4169 1.4148 1.4081 1.5183 1.258 1.4104 1.4242 1.1919 1.5498 1.5562 1.5265 1.5289 1.5694 1.4738 1.0954 1.4818 1.093 1.1054 1.1054 1.1011 1.1057 1.1048 1.1056 1.3552 1.0976 1.5011 1.5212 1.4721 1.1071 1.4153 1.416 1.4123 1.0948 1.4132 1.095 1.4149 1.4095 1.0948 1.0939 1.4137 1.4109 1.4128 1.0945 1.4124 1.094 1.4146 1.0953 1.4147 1.0954 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A84 A85 A86 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 115.1318 121.7044 120.3263 115.9274 120.6835 115.2169 113.9557 121.825 115.0107 121.1589 113.2672 114.7386 122.0052 115.979 121.1463 115.2397 113.0522 109.7497 109.7874 113.1531 107.8766 108.386 107.732 110.1664 112.1449 110.4616 107.9062 108.0181 108.0082 125.2296 117.7788 116.9908 122.5788 109.4371 127.9833 123.2246 112.8643 123.9107 110.4119 105.1693 106.9214 113.9709 110.0903 109.9519 105.7901 106.5324 112.7394 106.6687 112.9051 111.7212 120.5864 118.7784 120.6192 119.0937 120.361 120.5448 119.4495 119.9272 120.6199 123.7181 115.3439 120.8394 120.5529 119.9007 119.5435 119.4408 118.807 121.752 122.584 115.8712 121.3401 118.8441 120.7112 120.442 119.1406 119.1351 121.7237 120.6162 119.2249 120.1583 120.3947 119.4807 120.1244 119.6569 120.1329 120.2099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 8 20 17 1 -1 180.7741 -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 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 1.0954 -178.6123 95.7501 -140.8805 -24.0064 26.6652 -156.927 41.9955 -143.1439 0.359 -146.0527 144.2049 -2.2068 -0.0571 144.8486 -143.3107 1.5949 79.2626 -162.3268 -41.937 151.0735 -90.5158 29.874 -65.2453 53.1654 173.5552 -87.0733 33.1314 153.6688 -155.2022 -34.9975 85.5399 59.0622 179.2669 -60.1957 -0.0553 -142.3065 142.3467 0.0954 -136.8042 43.5166 151.5839 -28.0953 9.6912 -169.988 138.2659 -41.4216 -150.5623 29.7502 -7.5619 172.7506 -0.4368 179.2967 179.2447 -1.0218 60.1024 -59.7251 -179.9578 -119.6557 120.5168 0.284 81.5478 -97.0016 -36.5524 144.8982 -160.626 20.8246 -178.8868 0.8474 -0.3643 179.3699 178.2865 -1.0443 -0.2624 -179.5932 176.8819 0.6633 -2.8517 -179.0704 0.6039 179.9864 179.93 -0.6874 -176.85 3.2882 -0.3298 179.8084 -0.3115 179.5462 -179.6962 0.1614 175.5789 -3.8233 0.994 -178.4082 -175.5271 4.2092 -0.5971 179.1391 -0.6213 179.6841 178.7826 -0.9121 -0.1802 -179.9903 -179.9094 0.2805 -0.1328 -179.9464 179.559 -0.2546 0.54 -179.6466 -179.6512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50ClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.732624 0.000000 3.663609 2.181006 0.000000 3.681529 2.176031 2.175959 0.000000 5.957955 6.599958 5.224606 5.228650 0.000000 5.750858 6.520136 5.802936 4.914779 2.312566 0.000000 8.715220 8.575330 6.457509 7.791826 4.977031 7.224965 0.000000 6.580721 5.908407 4.659357 3.852461 3.396915 3.352065 6.250206 0.000000 3.782051 5.680424 5.539354 5.030913 3.698873 2.931073 8.039424 5.535252 0.000000 3.154697 4.873104 4.383489 4.406369 3.199309 3.336964 6.862711 5.154541 1.500631 0.000000 4.583756 6.119407 5.419251 5.224572 2.350826 2.366917 6.729431 4.881147 1.495129 1.495405 0.000000 4.001907 5.482023 5.628713 4.542105 4.204983 2.647285 8.816966 5.118775 1.492610 2.589965 2.549246 0.000000 4.298141 6.632081 6.718367 6.309493 4.927005 4.208051 9.062396 7.016496 1.491852 2.556752 2.580764 2.492448 0.000000 2.688738 3.633039 3.001859 3.022277 3.304523 3.492573 6.557102 4.300464 2.566079 1.455220 2.533876 2.981522 3.811972 0.000000 5.356100 6.295397 5.346940 4.925417 1.359829 1.222648 6.287876 3.611041 2.581770 2.559497 1.485190 2.920717 3.866968 2.891690 0.000000 1.733636 2.361479 2.361700 2.379436 4.584216 4.584644 7.346478 4.920646 3.445412 2.514178 3.788095 3.583604 4.493413 1.343142 4.165182 0.000000 6.990335 7.180071 5.666390 5.511273 1.433942 2.728424 4.886821 2.637684 4.901579 4.495727 3.674042 5.093473 6.198367 4.310745 2.360516 5.454728 0.000000 2.715325 1.358278 1.358233 1.358504 5.269493 5.318653 7.450725 4.684864 4.792308 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1.394822 2.789763 0.000000 10.181896 10.002097 8.033943 8.484450 4.750420 6.461455 3.658317 5.349621 8.447020 7.786216 7.045625 8.841913 9.604714 7.562702 5.991789 8.593913 3.781472 8.695330 2.415876 4.543926 2.789623 1.394877 2.415853 0.000000 9.929870 9.728962 7.652665 8.455725 4.957096 6.968783 2.386555 5.820281 8.560815 7.690345 7.147976 9.115239 9.679947 7.432083 6.297231 8.392008 4.280884 8.473599 2.789681 5.036800 2.415910 2.416009 1.394812 1.394789 0.000000 7.912012 7.547233 5.414771 6.981753 5.140860 7.276225 1.384772 6.068897 7.828022 6.514311 6.676934 8.564102 8.887719 5.999875 6.338343 6.577778 5.183978 6.529230 4.202011 5.547960 2.858593 4.949014 2.350000 4.673562 3.515382 0.000000 7.843787 7.025209 4.848684 6.326103 5.329618 7.233739 2.386739 5.427343 8.032520 6.746815 6.982075 8.549113 9.233629 5.961266 6.460416 6.383893 5.141905 6.040964 4.258971 5.144085 3.144667 4.959326 2.845278 4.774993 3.814645 1.383114 0.000000 7.507801 7.357095 5.364018 7.177247 5.635078 7.744092 2.386776 6.908134 7.775460 6.364443 6.739201 8.660857 8.680967 5.944748 6.702279 6.407270 5.992444 6.474667 5.198202 6.391332 3.814793 6.094984 3.494585 5.899682 4.726417 1.383105 2.415807 0.000000 7.337083 6.198091 4.098561 5.807174 5.986065 7.670380 3.658537 5.741404 8.179411 6.825306 7.334856 8.626726 9.373503 5.852173 6.938144 5.977620 5.933921 5.410710 5.310219 5.681854 4.258948 6.137424 4.189170 6.089116 5.197941 2.395491 1.394815 2.789667 0.000000 6.976694 6.571835 4.696866 6.724282 6.259525 8.153411 3.658479 7.157470 7.927078 6.447544 7.104010 8.737443 8.829565 5.835295 7.163853 6.002529 6.684385 5.890946 6.089358 6.831571 4.775117 7.086698 4.654574 7.005884 5.899617 2.395359 2.789450 1.394815 2.415807 0.000000 6.885186 5.944140 4.009125 6.026704 6.420463 8.118568 4.150933 6.622069 8.127785 6.679068 7.393170 8.720543 9.176727 5.788307 7.275329 5.776609 6.658369 5.327293 6.137670 6.510707 4.959487 7.105185 4.933114 7.086680 6.094913 2.766161 2.415999 2.416039 1.394939 1.394791 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7.625974 5.177218 7.560143 6.447561 2.815305 2.456122 2.453259 1.414566 1.414730 0.000000 2.741456 5.000198 4.938632 4.870634 4.415334 4.148108 9.494657 7.208117 2.244347 1.095404 2.240790 3.555317 2.708831 2.173318 3.508059 2.722098 5.797385 4.219549 6.731450 6.470231 7.502008 7.136182 8.539621 8.216880 8.867569 9.921515 10.217640 10.422428 10.972138 11.169143 11.428355 0.000000 5.088066 6.966667 6.592502 6.122672 2.404916 3.343172 7.139077 5.314519 2.259827 2.262899 1.093040 3.566067 2.716285 3.517206 2.158428 4.601289 3.922011 5.938228 4.702259 4.541789 5.224210 5.391222 6.283529 6.416602 6.818312 7.481405 7.805933 7.965734 8.556205 8.708667 8.983604 2.468257 0.000000 5.205950 5.371859 6.430761 4.982200 5.365141 4.040458 9.059391 8.724095 2.166195 3.090165 3.545320 1.105373 2.858574 3.320377 4.125793 4.232766 6.358302 5.096323 6.577192 7.635771 7.476769 6.235217 8.006890 6.863870 7.732340 9.979665 10.568761 10.585263 11.676425 11.696586 12.205841 3.827160 4.402371 0.000000 6.401863 6.849374 7.534572 6.015952 4.439281 3.598408 7.354599 7.789594 2.166725 3.566873 3.187550 1.105438 2.765756 4.155064 3.499032 5.358838 5.336022 6.310464 5.242065 6.666416 5.978131 4.903864 6.364572 5.368112 6.091061 8.328832 9.013161 8.915217 10.163363 10.082132 10.657796 4.389449 3.901789 1.787183 0.000000 5.461011 5.449547 5.995291 4.315701 4.054328 2.377645 7.941919 7.276072 2.205534 2.884058 2.836988 1.101098 3.527837 2.868354 2.776912 4.065894 4.802015 4.792214 5.055586 6.145984 6.126600 4.653899 6.748030 5.451979 6.458570 8.854665 9.288701 9.640373 10.430791 10.748091 11.112683 3.928030 3.868594 1.789433 1.782089 0.000000 5.031088 6.547051 7.351574 6.628743 5.672937 5.360833 9.314968 8.947587 2.173810 3.093208 3.511857 2.816850 1.105666 4.170294 4.787185 4.922604 7.041747 6.234361 7.372709 8.031962 7.921791 7.483845 8.535007 8.124019 8.632496 9.993532 10.684517 10.287133 11.588262 11.231945 11.848039 3.091608 3.739491 2.668388 3.090262 3.855952 0.000000 4.932407 7.058624 7.322625 6.916348 4.728223 5.086953 8.605571 7.729145 2.198071 2.735096 2.733582 3.525343 1.104832 4.161794 4.167819 4.982292 6.217658 6.447814 6.718022 6.956267 7.121560 7.161179 7.907962 7.934919 8.289098 9.061233 9.654487 9.293625 10.410029 10.085885 10.615853 2.435792 2.456395 3.855802 3.795573 4.381755 1.787267 0.000000 6.204280 7.736561 8.229471 7.338323 4.705016 4.930644 7.638333 7.916409 2.177530 3.510980 3.078396 2.830135 1.105621 4.780733 4.158645 5.840181 6.022414 7.171263 6.122135 6.997229 6.455812 6.336675 6.970195 6.851117 7.158764 8.307673 9.085063 8.544244 9.996555 9.517486 10.200029 3.723459 3.075415 3.254619 2.581416 3.814179 1.789174 1.788387 0.000000 3.790472 3.735363 3.734095 2.375188 4.159183 2.305866 9.195099 6.890710 2.945646 2.210125 2.875951 2.945297 4.399129 1.097566 2.809111 2.095573 4.910253 2.704150 5.774091 5.935400 6.984442 5.676064 7.940762 6.825267 7.878576 9.872312 10.021898 10.730003 11.006502 11.656494 11.785659 3.131698 3.886871 3.284635 3.938506 2.337733 4.727887 4.829240 5.112388 0.000000 7.459135 7.875747 7.008861 5.917406 2.123512 2.273476 5.886356 3.209173 5.111306 5.009568 3.943427 5.217684 6.348969 5.008739 2.495336 6.083923 1.107068 6.599197 2.167207 2.122472 3.439324 2.623419 4.591391 4.026639 4.834056 6.346900 6.120875 7.485926 7.103772 8.306160 8.139024 5.825324 4.345831 6.216064 5.406014 4.532117 7.245549 6.594821 6.441459 4.378113 0.000000 9.850420 11.017124 10.281776 9.354902 3.301772 5.194936 2.761798 3.152128 6.501126 6.945984 5.400428 6.865182 7.032360 7.656931 4.579460 8.880338 2.766999 9.793229 2.183637 2.672981 1.094830 3.451889 2.182902 3.926531 3.451598 2.738811 2.754623 3.735997 3.749705 4.520849 4.529157 7.490719 5.111937 7.966382 6.526508 6.690501 8.100919 7.080012 6.617470 7.338758 3.800019 0.000000 8.556332 8.457508 8.153939 6.489540 3.499946 2.840907 5.324643 5.156156 5.372721 5.823249 4.789221 4.841277 6.567393 5.798117 3.455075 6.997397 2.722044 7.419266 2.179738 4.036796 3.448947 1.094967 3.918311 2.184561 3.445403 6.258262 6.358216 7.446266 7.626999 8.552345 8.635590 6.825083 5.406671 5.773348 4.681486 4.080467 7.326835 7.149170 6.411073 4.948544 2.373755 4.352869 0.000000 10.670519 10.494809 10.485816 8.648298 5.430331 5.118187 4.555627 6.856281 6.889801 7.741835 6.625761 6.105447 7.778428 7.895323 5.537908 9.150799 4.703632 9.611628 3.436786 5.846707 3.926536 2.176722 3.430360 1.094790 2.169570 5.826360 6.235632 6.943722 7.640998 8.226138 8.535059 8.730742 7.133159 6.933319 5.521006 5.572320 8.462505 8.488339 7.301760 7.077622 4.715040 5.021315 2.516673 0.000000 12.091622 12.431559 12.304121 10.675455 6.119637 6.692756 2.566071 6.985214 7.975013 8.956594 7.587636 7.497408 8.514373 9.450589 6.678987 10.779170 5.440551 11.472228 3.919608 6.204369 3.438289 3.452458 2.165693 2.192310 1.093934 3.930377 4.647019 4.877710 6.024280 6.202419 6.693484 9.793189 7.759327 8.408932 6.728997 7.243312 9.312809 9.063362 7.804633 8.814564 5.910969 4.339731 4.364002 2.525103 0.000000 12.292341 13.215977 12.347074 11.348662 5.719587 7.298567 2.752727 4.272535 9.042949 9.465054 7.951901 9.228752 9.634425 10.015669 6.948433 11.208498 4.708123 11.954899 3.904031 4.276567 2.852849 4.729608 2.848333 4.723035 3.902546 2.185561 1.094458 3.453896 2.181888 3.928433 3.448630 10.059912 7.729932 10.322728 8.823340 8.916751 10.683459 9.723086 9.164186 9.557510 5.454535 2.648670 5.673075 5.662334 4.396052 0.000000 13.063696 14.462927 14.068325 13.031379 7.028722 8.806949 2.586881 7.145607 9.087439 9.991485 8.460734 9.352644 9.003753 11.009143 8.092770 12.300056 6.878801 13.393032 5.873448 6.897426 4.513319 6.563222 3.851509 6.110295 4.825590 2.165785 3.443052 1.094044 3.923084 2.194771 3.454738 10.399863 7.988260 10.323563 8.616078 9.524280 9.944255 9.056233 8.167057 10.803703 7.885664 4.251901 7.635513 6.940392 4.791784 4.343073 0.000000 13.572924 14.851763 13.746478 13.074672 7.266054 9.167060 4.650846 5.001347 10.697386 10.959529 9.464852 11.144302 11.138638 11.609804 8.632568 12.710758 6.442453 13.526196 6.030440 5.537065 4.953093 7.072780 5.135377 7.194065 6.325147 3.424699 2.169444 3.924582 1.095253 3.440636 2.181122 11.368051 9.015514 12.247356 10.806015 10.917550 12.230802 11.008424 10.707153 11.301595 7.250096 4.287549 7.966427 8.157689 6.735994 2.502127 5.018265 0.000000 14.308772 16.005008 15.343448 14.591435 8.366273 10.439012 4.572401 7.626568 10.768448 11.450664 9.929073 11.279983 10.631254 12.510122 9.609376 13.716269 8.192087 14.845460 7.484430 7.767808 6.088328 8.435905 5.774462 8.195364 6.953669 3.426376 3.929497 2.172023 3.440509 1.095385 2.181015 11.703405 9.270683 12.281197 10.669644 11.451447 11.624161 10.457367 9.900021 12.405906 9.246815 5.451610 9.491348 9.114019 7.018320 5.023771 2.526899 4.349074 0.000000 14.535068 16.173901 15.187654 14.602942 8.460481 10.586659 5.330136 6.710244 11.478421 11.878035 10.365744 12.061709 11.593283 12.771192 9.834977 13.894011 8.006585 14.897308 7.542719 7.195414 6.254417 8.636546 6.254498 8.623327 7.531904 3.910229 3.446762 3.445170 2.180583 2.181555 1.094930 12.137602 9.723446 13.130633 11.619929 12.052188 12.662752 11.349387 11.040432 12.618624 8.976565 5.461961 9.622749 9.604733 7.778647 4.351725 4.363387 2.514478 2.515417 0.000000 0.2810235 0.0452882 0.0451728 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= 341 341 341 341 341 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 26106 NPrTT= 134093 LenC2= 19153 LenP2D= 57381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 7.34D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 321 323 323 323 323 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1925.25802805812 -1925.19421280984 0.063815248284 -1925.63234445857 -0.438131648732 -1925.50787062935 0.124473829217 -1925.83322916545 -0.325358536102 -1925.85755947188 -0.024330306427 -1925.86015352330 -0.002594051421 -1925.86129284383 -0.001139320533 -1925.86143224962 -0.000139405791 -1925.86192689282 -0.000494643198 -1925.86192458264 0.000002310184 -1925.86192791885 -0.000003336208 -1925.86192810647 -0.000000187620 -1925.86192822942 -0.000000122955 -1925.86192824679 -0.000000017366 -1925.86192824786 -0.000000001077 -1925.86192824790 -0.000000000040 -1925.86192824791 -0.000000000005 -1925.86192825 18 1.920203181145e+03 -1.108394092196e+04 3.958097040483e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2042232141. IVT= 403842 IEndB= 403842 NGot= 2818572288 MDV= 799089616 LenX= 799089616 LenY= 798962439 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= 63546 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.21760554e-01 1.01047083e+00 -1.77783609e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 17 9 9 9 8 8 8 7 6 6 6 6 6 6 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 0.031517340 -0.010408728 -0.021954695 0.025174097 -0.035932487 0.007658982 -0.048512513 -0.016319312 -0.005356111 0.001002632 0.029355195 0.037827327 -0.012137632 -0.014981019 -0.019457985 -0.004764093 0.028411419 0.040860426 -0.026295612 -0.004571162 -0.027902913 0.020579838 -0.030711688 0.060210709 0.017134301 0.010112966 0.005649916 -0.007797681 -0.031778636 -0.007931777 -0.024228121 0.020891305 -0.015262924 0.023147341 -0.004539408 0.015473292 0.003911218 0.004367778 -0.012409137 -0.013637010 -0.010000706 0.015905322 0.029629646 -0.007235043 -0.038566476 -0.007376464 0.010516443 -0.001465202 -0.004624234 0.015333089 0.019823440 0.010245832 0.012357511 -0.021439387 -0.003369625 -0.005683694 -0.005308317 -0.022184466 0.029209720 -0.051287988 0.011964620 -0.003021960 -0.000992555 0.000735936 0.012617517 0.007726860 0.006685883 0.016857328 0.012686158 -0.003940803 0.004299984 0.001301317 -0.017157733 0.000406741 -0.003034712 0.002008676 0.001840326 -0.000468831 -0.000783704 -0.005637471 0.023730398 0.001295040 -0.004166351 -0.020164684 0.000502376 -0.002704715 0.009090090 0.002194300 -0.007322998 -0.006128536 0.007569611 -0.013255897 0.003285252 0.003970338 -0.003700256 -0.007218478 -0.004886004 0.000898680 -0.005258124 0.007286583 -0.003818592 -0.001836774 -0.001429121 0.003935350 0.002133902 -0.003600936 0.001402258 0.001604719 0.005041367 -0.003580490 0.000441974 -0.002925980 -0.000933098 -0.006450170 0.003621951 0.006317358 -0.000387385 -0.006571198 0.002513531 0.007089566 0.002552738 0.005837841 0.007355718 0.002689302 -0.003112916 -0.001875441 0.003015984 0.005130097 0.003276802 -0.004225975 0.003335471 0.001711871 -0.004533232 -0.003648381 -0.002294032 -0.002259841 0.006336303 0.001610549 -0.001810859 0.004321450 -0.004668765 0.000445754 -0.000975801 0.005936075 0.001958278 -0.003395524 -0.004878963 0.003171857 -0.005169327 0.001609695 0.060210709 0.015092819 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1925.92904082194 -1925.92905565480 -0.000014832859 -1925.92905487614 0.000000778667 -1925.92905578342 -0.000000907285 -1925.92905581137 -0.000000027954 -1925.92905581714 -0.000000005770 -1925.92905581791 -0.000000000766 -1925.92905581805 -0.000000000142 -1925.92905581802 0.000000000035 -1925.92905582 9 1.917642472782e+03 -1.049907002352e+04 3.667133128316e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2042232141. IVT= 403842 IEndB= 403842 NGot= 2818572288 MDV= 799089616 LenX= 799089616 LenY= 798962439 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= 63546 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.731257 -24.314919 -24.306422 -24.306251 -18.836513 -18.815993 -18.791111 -14.038356 -10.165605 -10.060290 -10.022814 -9.998126 -9.989436 -9.978983 -9.968861 -9.966860 -9.956829 -9.956224 -9.955973 -9.949622 -9.930761 -9.930736 -9.927706 -9.926807 -9.919964 -9.919917 -9.919615 -9.917701 -9.915305 -9.914779 -9.907959 -9.210020 -7.036171 -7.021776 -7.021565 -1.194858 -1.120570 -1.113471 -1.035200 -0.996933 -0.959947 -0.858390 -0.844291 -0.824245 -0.809675 -0.787552 -0.752481 -0.734929 -0.708927 -0.699286 -0.691240 -0.689045 -0.675358 -0.667348 -0.649386 -0.622419 -0.595856 -0.577935 -0.573953 -0.560593 -0.542841 -0.535462 -0.524434 -0.520987 -0.511174 -0.509632 -0.506612 -0.499222 -0.478317 -0.470570 -0.451159 -0.444664 -0.439718 -0.438515 -0.432721 -0.424788 -0.419239 -0.410118 -0.407614 -0.404955 -0.399246 -0.395638 -0.392556 -0.389353 -0.385552 -0.378919 -0.371482 -0.370730 -0.367716 -0.364346 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207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74385 1.22399 0.97504 1.00957 1.09384 0.93209 1.79359 1.79497 1.79853 0.22788 0.22811 0.22755 0.80832 0.82226 0.87035 0.77863 0.81655 0.86777 1.13104 0.86123 1.03220 0.91267 1.18092 1.30854 1.41558 0.36991 0.44562 0.49472 1.13104 0.86123 1.03238 0.91267 1.39176 1.24603 1.26726 0.48663 0.40695 0.41408 1.13103 0.86123 1.03205 0.90935 1.26935 1.29412 1.34512 0.41996 0.43481 0.45948 1.13250 0.85912 0.95738 0.92343 1.01031 1.20485 1.17162 0.22660 0.39538 0.38552 1.13251 0.85915 0.97142 0.87270 1.25318 1.05660 1.07196 0.44185 0.31649 0.29988 1.13226 0.85941 0.93906 0.90949 1.15322 1.09176 1.20533 0.35849 0.28069 0.38101 1.16048 0.82957 0.95743 0.76139 0.84749 1.01820 0.83048 0.21167 0.16192 0.20862 1.17438 0.81408 0.74123 0.42969 0.84691 0.85566 0.85941 0.08946 -0.07920 -0.03650 1.17424 0.81412 0.73176 0.57963 0.83282 0.92419 0.89798 0.10305 0.14048 0.07068 1.17420 0.81412 0.72921 0.60417 0.82800 0.93098 0.90894 0.04816 0.18177 0.16338 1.17420 0.81430 0.72272 0.72564 0.92973 0.84942 0.94741 0.21275 0.13194 0.22378 1.17424 0.81430 0.72698 0.71136 0.92991 0.92767 0.85626 0.23123 0.21946 0.12642 1.17440 0.81393 0.76253 0.47233 0.90097 0.81548 0.88455 -0.08418 0.15176 0.09317 1.17464 0.81387 0.80735 0.24251 0.81799 0.77513 0.84532 0.03717 0.08419 0.08332 1.17438 0.81401 0.73645 0.68341 0.88001 0.84189 0.84559 0.04960 0.15420 0.10482 1.17439 0.81391 0.74008 0.68578 0.82056 0.88961 0.87001 0.01427 0.08433 0.10526 1.17488 0.81378 0.81439 0.30086 0.71465 0.72058 0.84834 0.09866 0.07278 0.07508 1.17437 0.81395 0.75463 0.38868 0.85350 0.90492 0.83563 -0.08680 -0.20488 0.02505 1.17460 0.81368 0.78325 0.34120 0.80564 0.91591 0.79683 0.20693 0.12755 0.22629 1.17429 0.81394 0.74516 0.58634 0.85703 0.94827 0.83657 0.13206 0.23687 0.19032 1.17436 0.81404 0.75027 0.57925 0.88129 0.90395 0.83484 0.18959 0.08000 0.23652 1.17446 0.81399 0.77533 0.30913 0.80200 0.94477 0.78438 0.08138 -0.13152 0.10048 1.17441 0.81413 0.75624 0.52469 0.85280 0.94167 0.81178 0.04336 0.14123 0.13596 1.17436 0.81407 0.75133 0.57127 0.88371 0.90831 0.83034 0.16826 0.11399 0.17410 1.17447 0.81403 0.77516 0.31984 0.81996 0.74359 0.96401 0.18150 -0.01460 -0.12635 1.17434 0.81412 0.75113 0.52398 0.80616 0.89686 0.92700 0.20618 0.09414 0.16193 1.17436 0.81411 0.75150 0.54952 0.80340 0.90166 0.91907 0.21040 0.11040 0.15109 1.17443 0.81415 0.75718 0.52587 0.77728 0.88663 0.93557 0.19446 0.07367 0.06188 1.17443 0.81417 0.75773 0.51686 0.77898 0.88277 0.93870 0.20041 0.02827 0.10106 1.17441 0.81419 0.75448 0.53253 0.79345 0.90868 0.90455 0.22972 0.16077 -0.02571 0.51096 0.22011 0.51022 0.20780 0.50742 0.26791 0.50828 0.26860 0.50769 0.23933 0.50760 0.26283 0.51131 0.26878 0.50798 0.26320 0.49878 0.21101 0.49894 0.21468 0.50910 0.20203 0.51260 0.22346 0.51476 0.24881 0.51058 0.22450 0.51250 0.22162 0.51149 0.23113 0.51481 0.25097 0.51536 0.25305 0.51511 0.25183 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 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C 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 -0.012890 -0.152435 -0.150040 -0.156499 -0.266701 -0.275755 -0.310722 0.012757 0.304856 -0.268948 -0.382933 -0.731884 -0.717823 0.015060 0.318511 -0.284348 -0.198197 0.365991 0.540942 -0.191890 -0.520850 -0.444127 0.345612 -0.196261 -0.389737 0.348375 -0.355846 -0.385515 -0.201112 -0.193381 -0.247077 0.268932 0.281979 0.224673 0.223122 0.252983 0.229569 0.219915 0.228818 0.290214 0.286381 0.288867 0.263937 0.236430 0.264918 0.265878 0.257380 0.234219 0.231591 0.233060 0.00000 -1.13331815e+00 7.71140700e-01 -2.06887994e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8806 1.9600 -5.2586 6.3081 -211.1291 -183.4151 -188.0644 0.3000 -22.9495 5.1798 -16.9262 10.7878 6.1385 0.3000 -22.9495 5.1798 -619.3695 8.8930 -153.3760 -161.4829 -94.3716 -205.7761 -187.9144 -20.5052 -62.8999 -46.7412 -25884.5320 -2851.6604 -3476.3100 -1383.9171 -3424.4789 -1465.6569 -232.0950 -2453.0671 -285.1514 -4091.2708 -4710.2893 -1098.7003 -94.9334 -755.2100 -457.6684 0 -1925.9290558 4.582E-9 1.187E-5 -12.5842486,8.0204296,4.5638189,0.2230678,-17.0623882,3.8510552 C01 [X(C23H19Cl1F3N1O3)] -1.1333182 0.7711407 -2.0688799 @ 0.000009700 -0.000006774 -0.000002989 0.000008737 0.000012715 -0.000002204 -0.000011483 0.000036801 -0.000023407 -0.000017477 0.000022198 0.000010136 -0.000025410 -0.000010729 0.000004728 0.000003879 -0.000002456 -0.000007744 0.000009212 0.000015146 -0.000011166 -0.000001303 0.000003394 0.000003734 -0.000006607 0.000005314 -0.000000162 0.000021648 0.000014003 0.000046079 0.000006085 -0.000014593 -0.000032172 0.000004600 -0.000006494 -0.000002660 0.000000412 -0.000004355 0.000003261 -0.000003192 -0.000007695 -0.000009715 0.000019637 0.000026400 0.000011550 -0.000012123 0.000014426 0.000011698 -0.000013242 0.000003525 -0.000023168 0.000024716 -0.000063340 0.000015032 0.000024773 0.000012421 0.000021554 0.000000573 -0.000000796 0.000006697 -0.000009885 0.000005355 -0.000013010 0.000001091 -0.000016125 -0.000008380 0.000003080 -0.000016997 0.000008568 -0.000010380 0.000007321 -0.000008541 0.000003876 0.000009596 0.000001194 -0.000011320 -0.000017731 -0.000003474 0.000001481 0.000000620 0.000002633 0.000006914 0.000010419 0.000006987 0.000003167 0.000001774 0.000008304 -0.000002298 -0.000014340 0.000008284 -0.000002811 0.000001714 -0.000002835 -0.000010521 -0.000000780 -0.000012020 -0.000014051 -0.000005076 0.000011104 0.000001602 -0.000000017 -0.000002244 -0.000000401 -0.000002257 -0.000006677 -0.000001227 -0.000002643 -0.000001568 -0.000000749 -0.000000775 -0.000002531 0.000004294 -0.000004359 -0.000000235 -0.000002814 -0.000008211 -0.000003517 -0.000002954 0.000000930 -0.000004481 0.000003946 0.000001747 0.000004212 0.000000476 -0.000002602 0.000001072 -0.000000886 0.000007063 -0.000001185 0.000002256 0.000002592 -0.000004485 -0.000000014 0.000000613 -0.000005428 -0.000000971 0.000003603 -0.000000098 -0.000001204 -0.000005628 -0.000000633 -0.000001110 0.000001876 0.000002693 -0.000000486 -0.000003660 0.000002861 -0.000001232 -0.000003130 0.000004349 430.6992095999997 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50ClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000156754 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C23H19ClF3NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 430.6992095999997 0 1 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50ClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5705.inp" -scrdir="/scratch/" chk=000156754-Freq.chk nprocshared=8 mem=21GB #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 000156754 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 35 19 19 19 16 16 16 14 12 12 12 12 12 12 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 1 1 0 0 0 2 0 0 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 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 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| 0.000283 0.000053 0.097848 0.024344 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.940910e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2988.3654043277 356 832 356 116 116 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 50 50 50 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 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50ClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.151196 0.000000 3.149440 2.261451 0.000000 4.049749 2.270853 2.271406 0.000000 6.600876 7.761967 7.074573 6.243785 0.000000 5.729176 6.001170 5.630011 4.258171 2.339425 0.000000 11.988740 12.926703 12.506918 11.256903 5.585141 7.010349 0.000000 8.969027 10.149084 8.828900 8.413305 3.405012 5.094482 5.769448 0.000000 4.554480 5.786780 6.142031 5.190469 3.717761 3.202090 8.025478 7.057297 0.000000 3.217564 4.778100 4.790659 4.257023 3.781960 3.144127 8.865525 6.792419 1.549751 0.000000 4.689422 6.149450 5.923361 5.188175 2.359491 2.464236 7.326873 5.570874 1.556227 1.569409 0.000000 5.356793 5.768296 6.455833 5.006087 4.304664 3.135732 8.033610 7.675602 1.526499 2.668505 2.678907 0.000000 5.111872 6.770399 7.261811 6.531442 4.655176 4.642891 8.355635 7.895969 1.528863 2.609802 2.605112 2.561798 0.000000 2.800839 3.507725 3.513884 2.787223 4.383712 3.018744 9.615735 7.151467 2.642500 1.473831 2.651192 3.098408 3.901846 0.000000 5.553910 6.471682 6.023865 5.010950 1.408134 1.257954 6.580214 4.617156 2.657413 2.657884 1.481779 3.121039 3.903469 3.098411 0.000000 1.818588 2.431497 2.432332 2.413897 5.580982 4.234854 10.932260 8.068871 3.811419 2.512606 3.880032 4.265597 4.852833 1.355223 4.370671 0.000000 7.745036 8.519211 7.690040 6.707736 1.518303 2.748474 5.038740 2.663806 5.014912 5.074405 3.763600 5.290251 6.055495 5.383273 2.470646 6.534988 0.000000 2.771602 1.418691 1.416870 1.414834 6.538926 4.870008 11.828741 8.766414 5.082519 3.906333 5.135756 5.221536 6.227230 2.521835 5.319477 1.501061 7.248445 0.000000 8.855832 9.479238 8.898735 7.651283 2.496104 3.482327 3.757365 3.561007 5.494572 5.937130 4.529349 5.494434 6.404336 6.333912 3.320869 7.585956 1.521247 8.303157 0.000000 8.331011 9.358072 8.229946 7.581356 2.375297 3.994057 5.291436 1.191876 6.075910 5.929570 4.652450 6.576327 6.997094 6.276947 3.565407 7.297178 1.472097 8.010465 2.510159 0.000000 9.822628 10.709463 10.117967 8.970679 3.267705 4.747576 2.489084 3.700011 6.259625 6.824078 5.304529 6.384583 6.904448 7.429429 4.338308 8.699786 2.551178 9.533520 1.415338 2.953560 0.000000 9.114343 9.304445 8.959299 7.407027 3.385617 3.445859 4.229990 4.810248 5.623462 6.204267 4.963808 5.232494 6.640964 6.410685 3.706567 7.670377 2.528539 8.236954 1.416048 3.731945 2.459666 0.000000 10.920307 11.670683 11.252872 9.932102 4.511591 5.712914 1.410413 5.017163 7.043795 7.820183 6.317054 6.962690 7.580156 8.440636 5.413359 9.752822 3.839554 10.569144 2.437591 4.331676 1.412349 2.823365 0.000000 10.288448 10.404032 10.231194 8.557095 4.595971 4.695519 3.688878 5.882982 6.482363 7.284589 6.030929 5.925578 7.333968 7.562948 4.923144 8.850820 3.828333 9.423771 2.443358 4.896289 2.831752 1.413177 2.439071 0.000000 11.138517 11.538579 11.311457 9.755751 5.064616 5.699762 2.387378 5.976288 7.148665 8.030867 6.640634 6.761949 7.782463 8.506356 5.665308 9.827168 4.346827 10.527055 2.825980 5.144932 2.458745 2.451294 1.414884 1.409503 0.000000 12.421775 13.591385 12.981355 11.933830 5.953064 7.696226 1.424168 5.461200 8.704351 9.401195 7.833191 8.922644 8.975558 10.209642 7.135271 11.481214 5.406834 12.421866 4.394815 5.272305 2.994099 5.181698 2.475637 4.888460 3.687339 0.000000 12.574600 13.703243 12.879465 11.939229 6.030876 7.806025 2.489019 4.744058 9.203333 9.699158 8.149641 9.478796 9.627590 10.391660 7.307275 11.603316 5.247013 12.457124 4.443801 4.797272 3.175782 5.352163 3.049558 5.269805 4.261413 1.413676 0.000000 13.021169 14.413580 13.856757 12.890309 6.783639 8.657740 2.402595 6.418814 9.243426 10.008281 8.449544 9.563422 9.290088 10.960801 7.961338 12.227874 6.477283 13.274359 5.551602 6.304281 4.140032 6.369477 3.636399 6.038977 4.782185 1.410900 2.462503 0.000000 13.305597 14.626419 13.665422 12.905544 6.915157 8.856239 3.758307 5.141964 10.161685 10.557420 9.023329 10.582492 10.508966 11.297029 8.266433 12.454923 6.209150 13.341906 5.634393 5.487200 4.403525 6.657724 4.430438 6.665811 5.671181 2.433405 1.412783 2.829341 0.000000 13.732847 15.295623 14.590499 13.789887 7.582701 9.615737 3.703408 6.714894 10.204127 10.847021 9.300048 10.663225 10.209479 11.825580 8.852158 13.041477 7.277182 14.109120 6.542073 6.841497 5.142070 7.497571 4.852622 7.286691 6.070595 2.434433 2.834124 1.412444 2.445996 0.000000 13.867448 15.396715 14.500066 13.798173 7.642727 9.707467 4.235525 6.141537 10.631923 11.104001 9.565757 11.135357 10.783724 11.983004 8.991872 13.148403 7.161473 14.141328 6.580780 6.481300 5.254095 7.625974 5.177218 7.560144 6.447562 2.815305 2.456122 2.453259 1.414566 1.414730 0.000000 2.741456 5.000197 4.938632 4.870633 4.415334 4.148108 9.494657 7.208118 2.244346 1.095404 2.240790 3.555317 2.708831 2.173318 3.508060 2.722097 5.797385 4.219548 6.731450 6.470231 7.502008 7.136182 8.539622 8.216880 8.867570 9.921516 10.217640 10.422429 10.972139 11.169144 11.428355 0.000000 5.088066 6.966667 6.592503 6.122672 2.404916 3.343171 7.139076 5.314520 2.259827 2.262900 1.093040 3.566068 2.716285 3.517206 2.158427 4.601288 3.922011 5.938228 4.702259 4.541789 5.224210 5.391222 6.283528 6.416601 6.818312 7.481405 7.805932 7.965734 8.556204 8.708667 8.983603 2.468258 0.000000 5.205949 5.371859 6.430761 4.982199 5.365141 4.040458 9.059391 8.724096 2.166195 3.090165 3.545320 1.105373 2.858575 3.320377 4.125794 4.232766 6.358302 5.096322 6.577192 7.635771 7.476769 6.235217 8.006891 6.863870 7.732341 9.979665 10.568761 10.585264 11.676425 11.696587 12.205841 3.827160 4.402371 0.000000 6.401862 6.849373 7.534572 6.015952 4.439280 3.598408 7.354599 7.789594 2.166725 3.566873 3.187549 1.105438 2.765755 4.155063 3.499032 5.358838 5.336022 6.310464 5.242065 6.666416 5.978131 4.903864 6.364573 5.368112 6.091061 8.328832 9.013161 8.915217 10.163363 10.082132 10.657796 4.389448 3.901788 1.787183 0.000000 5.461011 5.449547 5.995292 4.315701 4.054328 2.377646 7.941919 7.276073 2.205534 2.884058 2.836988 1.101098 3.527838 2.868354 2.776912 4.065894 4.802015 4.792214 5.055586 6.145984 6.126600 4.653899 6.748029 5.451978 6.458571 8.854665 9.288700 9.640373 10.430791 10.748092 11.112683 3.928030 3.868594 1.789433 1.782089 0.000000 5.031087 6.547050 7.351574 6.628742 5.672936 5.360833 9.314968 8.947588 2.173810 3.093208 3.511857 2.816849 1.105666 4.170293 4.787185 4.922603 7.041747 6.234361 7.372708 8.031962 7.921791 7.483845 8.535007 8.124018 8.632497 9.993533 10.684517 10.287134 11.588262 11.231946 11.848039 3.091607 3.739491 2.668388 3.090262 3.855952 0.000000 4.932407 7.058624 7.322625 6.916347 4.728222 5.086953 8.605570 7.729145 2.198072 2.735097 2.733582 3.525343 1.104833 4.161794 4.167819 4.982291 6.217658 6.447814 6.718021 6.956267 7.121560 7.161179 7.907962 7.934919 8.289098 9.061233 9.654486 9.293625 10.410028 10.085885 10.615853 2.435792 2.456395 3.855802 3.795573 4.381755 1.787267 0.000000 6.204281 7.736561 8.229472 7.338323 4.705016 4.930645 7.638333 7.916410 2.177531 3.510980 3.078396 2.830135 1.105621 4.780733 4.158645 5.840181 6.022415 7.171263 6.122135 6.997230 6.455813 6.336675 6.970196 6.851117 7.158765 8.307674 9.085063 8.544245 9.996555 9.517486 10.200029 3.723460 3.075416 3.254620 2.581415 3.814179 1.789174 1.788387 0.000000 3.790471 3.735362 3.734095 2.375188 4.159183 2.305867 9.195099 6.890711 2.945645 2.210125 2.875952 2.945297 4.399129 1.097565 2.809112 2.095573 4.910253 2.704149 5.774092 5.935400 6.984443 5.676065 7.940763 6.825267 7.878577 9.872313 10.021898 10.730004 11.006502 11.656495 11.785659 3.131698 3.886871 3.284635 3.938506 2.337733 4.727887 4.829240 5.112389 0.000000 7.459135 7.875747 7.008862 5.917407 2.123513 2.273476 5.886355 3.209173 5.111307 5.009569 3.943427 5.217685 6.348970 5.008739 2.495336 6.083924 1.107068 6.599198 2.167207 2.122471 3.439324 2.623419 4.591391 4.026640 4.834056 6.346900 6.120875 7.485927 7.103772 8.306160 8.139024 5.825324 4.345831 6.216065 5.406015 4.532118 7.245550 6.594821 6.441460 4.378114 0.000000 9.850419 11.017123 10.281775 9.354902 3.301772 5.194936 2.761798 3.152128 6.501126 6.945984 5.400428 6.865182 7.032359 7.656931 4.579460 8.880338 2.766999 9.793228 2.183637 2.672981 1.094831 3.451889 2.182902 3.926531 3.451599 2.738812 2.754623 3.735998 3.749705 4.520849 4.529157 7.490720 5.111937 7.966383 6.526508 6.690501 8.100919 7.080011 6.617471 7.338759 3.800018 0.000000 8.556332 8.457507 8.153939 6.489540 3.499947 2.840907 5.324643 5.156157 5.372721 5.823249 4.789222 4.841277 6.567393 5.798118 3.455075 6.997397 2.722045 7.419266 2.179739 4.036796 3.448947 1.094968 3.918312 2.184561 3.445403 6.258262 6.358216 7.446267 7.627000 8.552346 8.635591 6.825083 5.406671 5.773348 4.681487 4.080467 7.326835 7.149170 6.411074 4.948544 2.373756 4.352869 0.000000 10.670519 10.494809 10.485816 8.648298 5.430331 5.118187 4.555627 6.856282 6.889801 7.741835 6.625760 6.105447 7.778427 7.895323 5.537908 9.150799 4.703632 9.611628 3.436787 5.846707 3.926536 2.176722 3.430360 1.094790 2.169570 5.826360 6.235632 6.943722 7.640998 8.226139 8.535060 8.730742 7.133159 6.933319 5.521006 5.572320 8.462505 8.488339 7.301761 7.077622 4.715040 5.021316 2.516673 0.000000 12.091621 12.431558 12.304121 10.675455 6.119636 6.692756 2.566071 6.985214 7.975012 8.956594 7.587635 7.497408 8.514372 9.450588 6.678986 10.779169 5.440551 11.472228 3.919607 6.204368 3.438288 3.452457 2.165692 2.192310 1.093933 3.930376 4.647019 4.877710 6.024280 6.202419 6.693484 9.793188 7.759326 8.408932 6.728998 7.243311 9.312808 9.063362 7.804633 8.814564 5.910968 4.339730 4.364001 2.525103 0.000000 12.292340 13.215976 12.347074 11.348662 5.719587 7.298566 2.752726 4.272535 9.042948 9.465054 7.951901 9.228752 9.634425 10.015669 6.948432 11.208497 4.708122 11.954899 3.904031 4.276567 2.852849 4.729607 2.848333 4.723035 3.902545 2.185560 1.094458 3.453896 2.181889 3.928434 3.448631 10.059912 7.729931 10.322728 8.823340 8.916751 10.683459 9.723086 9.164187 9.557510 5.454534 2.648670 5.673075 5.662333 4.396051 0.000000 13.063696 14.462927 14.068326 13.031380 7.028722 8.806949 2.586882 7.145608 9.087440 9.991486 8.460735 9.352645 9.003753 11.009143 8.092771 12.300056 6.878801 13.393032 5.873449 6.897426 4.513320 6.563223 3.851509 6.110296 4.825591 2.165785 3.443052 1.094044 3.923085 2.194771 3.454738 10.399864 7.988260 10.323564 8.616078 9.524281 9.944255 9.056234 8.167057 10.803704 7.885664 4.251902 7.635514 6.940393 4.791784 4.343073 0.000000 13.572923 14.851762 13.746478 13.074672 7.266054 9.167059 4.650845 5.001346 10.697386 10.959528 9.464852 11.144302 11.138637 11.609803 8.632567 12.710757 6.442452 13.526196 6.030440 5.537065 4.953093 7.072779 5.135377 7.194064 6.325146 3.424698 2.169444 3.924582 1.095253 3.440636 2.181122 11.368051 9.015513 12.247356 10.806014 10.917550 12.230802 11.008423 10.707153 11.301595 7.250095 4.287549 7.966426 8.157688 6.735993 2.502126 5.018265 0.000000 14.308771 16.005008 15.343447 14.591435 8.366272 10.439012 4.572401 7.626567 10.768448 11.450664 9.929072 11.279983 10.631253 12.510121 9.609375 13.716268 8.192087 14.845460 7.484430 7.767807 6.088328 8.435904 5.774462 8.195365 6.953670 3.426376 3.929497 2.172023 3.440509 1.095384 2.181014 11.703406 9.270683 12.281197 10.669644 11.451446 11.624161 10.457367 9.900021 12.405906 9.246815 5.451610 9.491348 9.114019 7.018319 5.023772 2.526899 4.349074 0.000000 14.535068 16.173901 15.187654 14.602942 8.460480 10.586658 5.330135 6.710244 11.478421 11.878035 10.365744 12.061710 11.593283 12.771192 9.834977 13.894011 8.006585 14.897308 7.542718 7.195414 6.254418 8.636546 6.254498 8.623327 7.531904 3.910228 3.446762 3.445170 2.180583 2.181555 1.094930 12.137603 9.723446 13.130634 11.619929 12.052188 12.662752 11.349387 11.040432 12.618625 8.976565 5.461961 9.622750 9.604733 7.778647 4.351725 4.363386 2.514479 2.515416 0.000000 C23H19ClF3NO3 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 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50ClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2810235 0.0452882 0.0451728 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= 26106 NPrTT= 134093 LenC2= 19153 LenP2D= 57381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 7.34D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 324 324 324 324 324 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1925.37670756832 -1925.19921063061 0.177496937717 -1925.66979746957 -0.470586838959 -1925.68380197497 -0.014004505404 -1925.90923167837 -0.225429703396 -1925.92349557126 -0.014263892890 -1925.92733796679 -0.003842395537 -1925.92850881888 -0.001170852087 -1925.92870447097 -0.000195652094 -1925.92871312853 -0.000008657554 -1925.92904173662 -0.000328608091 -1925.92904222534 -0.000000488726 -1925.92904222235 0.000000002992 -1925.92904261287 -0.000000390514 -1925.92904264494 -0.000000032078 -1925.92904264678 -0.000000001831 -1925.92904264711 -0.000000000331 -1925.92904264710 0.000000000004 -1925.92904265 18 1.917642372432e+03 -1.049907029737e+04 3.667133477963e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2042232725. IVT= 404426 IEndB= 404426 NGot= 2818572288 MDV= 799089032 LenX= 799089032 LenY= 798961855 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= 63546 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 2818571428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2041843388. 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= 63546 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.78D-14 1.00D-09 XBig12= 5.72D+02 9.19D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.78D-14 1.00D-09 XBig12= 1.86D+02 2.10D+00. 150 vectors produced by pass 2 Test12= 2.78D-14 1.00D-09 XBig12= 1.39D+00 1.65D-01. 150 vectors produced by pass 3 Test12= 2.78D-14 1.00D-09 XBig12= 1.20D-03 3.94D-03. 119 vectors produced by pass 4 Test12= 2.78D-14 1.00D-09 XBig12= 1.99D-07 3.88D-05. 14 vectors produced by pass 5 Test12= 2.78D-14 1.00D-09 XBig12= 2.54D-11 5.59D-07. 3 vectors produced by pass 6 Test12= 2.78D-14 1.00D-09 XBig12= 6.43D-15 9.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 736 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 360.832 -25.612 263.849 22.487 3.974 228.983 555.532 -58.255 530.777 65.828 8.316 423.698 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6273.400S 2017-08-31T11:45:44.000+02:00 -100.73126 -24.31491 -24.30643 -24.30625 -18.83651 -18.81600 -18.79107 -14.03835 -10.16560 -10.06027 -10.02282 -9.99811 -9.98945 -9.97899 -9.96886 -9.96686 -9.95683 -9.95623 -9.95596 -9.94964 -9.93077 -9.93074 -9.92771 -9.92682 -9.91996 -9.91992 -9.91962 -9.91770 -9.91530 -9.91478 -9.90796 -9.21002 -7.03617 -7.02177 -7.02156 -1.19486 -1.12057 -1.11347 -1.03518 -0.99694 -0.95993 -0.85839 -0.84429 -0.82424 -0.80968 -0.78756 -0.75248 -0.73492 -0.70893 -0.69928 -0.69124 -0.68905 -0.67536 -0.66735 -0.64938 -0.62241 -0.59586 -0.57794 -0.57395 -0.56060 -0.54284 -0.53546 -0.52443 -0.52099 -0.51117 -0.50964 -0.50661 -0.49922 -0.47831 -0.47057 -0.45116 -0.44466 -0.43971 -0.43851 -0.43272 -0.42479 -0.41923 -0.41011 -0.40762 -0.40496 -0.39924 -0.39563 -0.39256 -0.38935 -0.38554 -0.37891 -0.37149 -0.37073 -0.36771 -0.36435 -0.36387 -0.36083 -0.35287 -0.35042 -0.34856 -0.34780 -0.34161 -0.33974 -0.33353 -0.33046 -0.32708 -0.32384 -0.31779 -0.31399 -0.30750 -0.30325 -0.30147 -0.29518 -0.28718 -0.28002 -0.26122 -0.25106 -0.24351 -0.24162 -0.23833 -0.20747 -0.09352 -0.08379 -0.07153 -0.06163 -0.05252 -0.04953 -0.04234 -0.03644 -0.02789 0.03771 0.04722 0.05193 0.05973 0.06285 0.06350 0.07228 0.07536 0.08059 0.08127 0.08478 0.09063 0.09356 0.10195 0.10916 0.11017 0.11368 0.11941 0.12346 0.12464 0.12968 0.13253 0.13604 0.13982 0.14145 0.14539 0.14846 0.15919 0.16233 0.16962 0.17601 0.18236 0.18385 0.18971 0.19417 0.19747 0.19959 0.20748 0.21048 0.21566 0.21823 0.22972 0.23652 0.24103 0.24594 0.24907 0.25457 0.25773 0.26149 0.26639 0.27062 0.27298 0.27464 0.28243 0.28895 0.29219 0.30270 0.30774 0.30888 0.31164 0.31919 0.32477 0.32655 0.33199 0.33316 0.34066 0.34168 0.34689 0.34816 0.34907 0.35326 0.35806 0.36180 0.36785 0.36985 0.37239 0.37989 0.38107 0.38651 0.38916 0.39031 0.39345 0.40038 0.40586 0.40782 0.41291 0.41802 0.42138 0.42781 0.43157 0.43522 0.44529 0.44950 0.45434 0.46222 0.46773 0.47474 0.48434 0.48626 0.49718 0.50175 0.50322 0.51527 0.52367 0.52566 0.53581 0.54299 0.54786 0.57321 0.57971 0.59125 0.59559 0.60259 0.60857 0.61409 0.61898 0.63403 0.63634 0.64170 0.64383 0.65264 0.65931 0.66648 0.68876 0.69604 0.70181 0.72288 0.72607 0.73808 0.75314 0.75441 0.76595 0.77417 0.77690 0.79649 0.81016 0.82812 0.83789 0.84635 0.85442 0.86434 0.86735 0.87976 0.88767 0.89616 0.90164 0.91566 0.93020 0.93562 0.94059 0.94203 0.94857 0.95653 0.97043 0.97153 0.98512 0.99425 1.01289 1.02858 1.03654 1.04342 1.05286 1.06464 1.06998 1.07982 1.08420 1.09168 1.09617 1.10891 1.11517 1.13321 1.14612 1.15543 1.16080 1.16438 1.17431 1.18536 1.21299 1.23575 1.25159 1.27623 1.28738 1.29049 1.31192 1.32319 1.36166 1.37109 1.42418 1.46731 1.47557 1.70194 1.77555 1.78551 1.80389 1.82613 2.16139 5.85818 5.88644 5.90469 8.83487 22.23245 22.27107 22.29672 22.36660 22.43977 22.48797 22.49174 22.50681 22.52180 22.54525 22.56000 22.59953 22.61214 22.61840 22.62073 22.62950 22.63264 22.63957 22.65534 22.68623 22.70978 22.75574 22.75953 31.46578 41.48583 41.55885 41.56542 52.89531 52.91290 53.04805 217.73872 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 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C 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 -0.012927 -0.152445 -0.150050 -0.156540 -0.266703 -0.275854 -0.310703 0.012754 0.304880 -0.268871 -0.383235 -0.731967 -0.717746 0.015051 0.318840 -0.284301 -0.198301 0.366062 0.540585 -0.191893 -0.521110 -0.443717 0.345569 -0.196192 -0.389672 0.348310 -0.355804 -0.385497 -0.201122 -0.193417 -0.247055 0.268935 0.282062 0.224695 0.223146 0.253011 0.229549 0.219904 0.228811 0.290173 0.286389 0.288980 0.263903 0.236424 0.264926 0.265897 0.257391 0.234219 0.231615 0.233045 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C -0.012927 -0.152445 -0.150050 -0.156540 -0.266703 -0.275854 -0.310703 0.012754 0.304880 0.000063 -0.101174 -0.031116 -0.039482 0.305224 0.318840 -0.284301 0.088088 0.366062 0.540585 -0.191893 -0.232130 -0.179814 0.345569 0.040232 -0.124746 0.348310 -0.089908 -0.128106 0.033097 0.038197 -0.014010 0.00000 1.46965313e+00 8.51608794e-01 1.80965261e+00 3.60832114e+02 -2.56121359e+01 2.63849248e+02 2.24870902e+01 3.97369605e+00 2.28983495e+02 -5.4824 -2.1113 0.0004 0.0010 0.0017 2.5873 8.2377 9.2508 14.8938 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.0113 9.1415 14.6898 25.2109 30.0780 34.1788 40.9352 46.4750 56.6412 74.4104 78.2973 92.9750 99.5082 128.6269 145.5735 164.3491 166.2692 178.0076 189.9704 197.7669 208.6030 218.8883 226.1621 249.5108 261.8721 286.5387 301.5738 318.1063 330.6859 334.2855 352.3069 368.3367 377.5261 407.1781 410.7995 420.5827 438.6708 451.0673 462.6692 478.7389 487.2544 496.3234 538.0620 562.3263 579.0531 585.1513 591.7316 610.6297 627.7055 629.5572 640.2350 646.0868 691.2258 698.5390 703.8587 735.9256 741.5251 765.7953 778.8187 802.5553 814.4300 825.7834 836.1676 851.1577 891.6175 900.1928 913.3098 916.8638 919.1887 942.6744 957.9567 959.7159 970.4357 970.8682 984.1929 986.5483 987.3864 990.7751 995.8544 998.0426 999.1266 1019.8922 1024.1277 1044.2164 1054.3248 1078.4111 1088.7567 1115.8962 1125.3395 1141.1865 1168.2289 1174.0434 1177.6611 1183.1639 1194.0739 1214.5372 1230.9024 1235.8176 1270.3473 1276.5277 1281.5936 1308.0854 1312.3544 1327.2245 1365.6273 1382.0929 1389.8754 1392.9503 1396.9364 1409.7982 1440.4191 1446.3214 1464.4912 1465.3510 1470.8846 1479.1553 1483.3992 1490.6490 1594.7904 1595.6645 1605.1105 1613.6581 1617.9344 1663.6813 2206.5609 2977.6509 2989.7856 3024.0293 3071.6434 3075.9036 3079.6880 3108.6445 3124.3177 3134.4378 3137.3438 3142.0924 3143.2298 3152.8807 3156.4985 3157.6170 3158.9933 3166.6539 3175.7068 3176.1675 7.0143 8.0815 9.5179 7.4933 5.7409 7.8458 11.6252 5.0511 5.3162 7.7444 4.3229 7.0317 8.3509 6.4099 2.9487 2.0571 6.1558 3.3260 2.3063 3.1600 5.1209 3.8284 1.8137 6.3007 6.2622 6.2778 5.6674 5.1611 6.1417 12.5900 4.4933 3.2724 5.3089 5.6149 3.2133 6.8753 3.9782 4.6940 3.8804 3.4821 11.7596 3.1946 6.8625 7.6322 8.6369 6.0928 8.8036 6.3164 5.9355 5.4642 4.8883 8.4037 2.3785 2.3867 5.2003 4.3131 5.9484 1.7778 4.0875 1.8760 3.5426 5.6893 1.3152 4.4161 4.9938 1.4989 1.4395 1.4574 1.5611 2.9922 2.5961 1.5145 1.3885 1.5808 1.4951 3.9474 5.6731 1.3330 1.8579 3.6449 4.1021 2.0882 6.3986 2.6191 1.4101 1.5081 1.6095 1.9271 1.7361 1.9632 1.1909 1.1729 1.1356 3.5785 2.1075 2.8660 2.4845 2.5397 1.3476 1.3573 1.5599 1.3521 2.3940 1.4566 1.6138 8.1952 1.3009 7.6340 1.7848 1.4775 2.3591 2.5655 1.0520 1.0516 2.2747 2.5387 1.0989 1.0605 6.3046 6.5127 6.5208 6.5723 9.5218 8.4751 12.5928 1.0357 1.0374 1.0828 1.0997 1.0988 1.0999 1.0982 1.0898 1.0851 1.0877 1.0874 1.0890 1.0922 1.0899 1.0929 1.0934 1.0965 1.0988 1.1007 0.0003 0.0004 0.0012 0.0028 0.0031 0.0054 0.0115 0.0064 0.0100 0.0253 0.0156 0.0358 0.0487 0.0625 0.0368 0.0327 0.1003 0.0621 0.0490 0.0728 0.1313 0.1081 0.0547 0.2311 0.2530 0.3037 0.3037 0.3077 0.3957 0.8289 0.3286 0.2616 0.4458 0.5485 0.3195 0.7165 0.4510 0.5627 0.4894 0.4702 1.6449 0.4637 1.1706 1.4219 1.7063 1.2291 1.8162 1.3876 1.3779 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14.9280 0.6989 5.8877 2.6003 15.1764 19.4555 40.7548 16.9954 7.3300 14.2955 46.7459 149.4474 147.5960 29.4866 12.2043 110.1625 4.0788 16.3045 75.5959 14.1050 1.6533 5.6629 87.1486 21.9952 22.5123 5.9360 2.1793 15.1439 2.2542 22.0441 2.2015 1.0082 144.3426 67.4993 210.3358 17.8496 147.2875 315.8842 135.7594 11.8919 3.6449 229.6529 40.9256 3.6998 41.1591 43.9952 2.3825 34.2672 121.3402 255.6528 208.0899 161.1535 19.7974 11.3554 66.4052 1.0092 1.3717 11.7503 73.2433 6.7010 42.2028 12.9977 94.4357 40.4887 15.4913 56.2102 3.8443 8.5219 168.8381 25.6478 13.7377 12.6824 20.1358 134.1816 46.2253 12.8286 65.6662 75.4514 1.0110 23.5446 27.4495 19.7784 0.0888 44.3217 24.4354 8.2026 7.5809 1.9627 30.4161 5.2992 7.6379 6.0459 1.2697 19.9255 7.4199 12.6734 9.7255 5.6172 17 9 9 9 8 8 8 7 6 6 6 6 6 6 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 0.02 -0.05 -0.04 -0.03 -0.14 -0.11 0.10 -0.11 -0.07 0.00 -0.06 -0.05 -0.02 0.09 0.11 -0.02 0.06 0.05 0.06 -0.05 -0.01 -0.08 0.01 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