Gaussian 09 GINC-KIMIK2032 CBGUSER 000067318 EM64L-G09RevD.01 2-Jun-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 334.21769999999975 0 1 AuxInfo=1/0/N:24,26,23,25,14,19,18,22,7,8,13,17,10,9,11,16,21,15,20,12,6,3,2,5,1,4/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:51OOO1OONCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;;s10;s3s6s10;s9;s9;s1s13;s2s15;s11;s14s16;s11;s4s17;s5s20;s19s21;s1;s2;s4;s5;s7;s7;s8;s8;s10;s10;s6;s13;s14;s17;s18;s19;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11562.inp" -scrdir="/scratch/" chk=000067318.chk nprocshared=4 mem=7GB #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 000067318 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 16 16 16 16 16 14 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 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 2 2 3 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 13 13 14 14 15 16 17 17 18 19 19 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 15 23 16 24 12 20 25 21 26 8 12 33 8 9 27 28 29 30 13 14 11 12 31 32 17 19 15 34 18 35 16 18 20 36 37 22 38 21 22 39 40 41 42 43 44 45 46 47 48 49 50 51 1.3623 1.4263 1.3623 1.4262 1.2283 1.3623 1.4261 1.3622 1.4263 1.4441 1.3876 1.0156 1.5267 1.509 1.0978 1.0974 1.0956 1.0956 1.3948 1.3948 1.4914 1.5223 1.0981 1.0972 1.3949 1.3948 1.395 1.0848 1.3949 1.0869 1.3949 1.3949 1.3948 1.085 1.0845 1.3949 1.0869 1.3949 1.3949 1.0845 1.0953 1.0956 1.095 1.0951 1.0953 1.0954 1.0954 1.0954 1.0951 1.0951 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A87 A88 15 16 20 21 8 8 12 8 8 8 9 9 27 6 6 6 7 7 29 7 7 13 11 11 11 12 12 31 10 10 17 3 3 6 9 9 15 9 9 18 1 1 13 2 2 15 11 11 20 14 14 16 11 11 22 4 4 17 5 5 20 19 19 21 1 1 1 40 40 41 2 2 2 43 43 44 4 4 4 46 46 47 5 5 5 49 49 50 1 2 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 24 25 26 12 33 33 9 27 28 27 28 28 7 29 30 29 30 30 13 14 14 12 31 32 31 32 32 17 19 19 6 10 10 15 34 34 18 35 35 13 16 16 15 18 18 20 36 36 16 37 37 22 38 38 17 21 21 20 22 22 21 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 117.0237 117.0308 117.0217 117.0269 122.5942 117.554 119.8518 112.9628 110.0825 109.2904 109.2737 109.2864 105.684 112.5657 109.0167 106.9562 109.5922 110.7114 107.8545 120.0042 119.9925 120.0033 113.8463 110.19 109.6515 106.8997 111.0387 104.7949 120.0131 119.984 120.0029 124.9851 123.0049 112.0096 120.0042 116.7795 123.216 119.9957 120.6108 119.3934 119.4646 120.5425 119.9929 120.5573 119.442 120.0007 120.0039 116.6705 123.3254 120.003 115.9429 124.0541 119.9927 120.6726 119.3347 119.4595 120.5389 120.0016 120.5598 119.4489 119.9913 120.0075 115.9439 124.0486 111.6353 111.6491 107.0921 112.4132 106.8382 106.8243 107.111 111.6287 111.6185 106.8664 106.8556 112.3798 111.6432 111.6465 107.0919 112.4275 106.8218 106.8192 107.1056 111.6195 111.6251 106.8583 106.8594 112.3911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 23 23 15 15 15 24 24 16 16 16 25 25 20 20 20 26 26 21 21 21 12 12 12 33 33 33 8 8 33 33 9 9 9 27 27 27 28 28 28 8 8 27 27 28 28 7 7 14 14 7 7 13 13 12 12 31 31 32 32 11 11 31 31 32 32 10 10 19 19 10 10 17 17 9 9 34 34 9 9 35 35 1 1 13 13 2 2 15 15 11 11 36 36 11 11 38 38 4 4 17 17 5 5 20 20 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 15 15 23 23 23 16 16 24 24 24 20 20 25 25 25 21 21 26 26 26 8 8 8 8 8 8 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 19 19 19 19 15 15 15 15 18 18 18 18 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 21 21 21 21 22 22 22 22 13 16 40 41 42 15 18 43 44 45 17 21 46 47 48 20 22 49 50 51 7 29 30 7 29 30 3 10 3 10 6 29 30 6 29 30 6 29 30 13 14 13 14 13 14 15 34 15 34 18 35 18 35 17 19 17 19 17 19 3 6 3 6 3 6 20 36 20 36 22 38 22 38 1 16 1 16 16 37 16 37 2 18 2 18 14 37 14 37 4 21 4 21 21 39 21 39 5 22 5 22 19 39 19 39 0.0155 179.9921 -63.5157 63.2644 179.8697 179.9989 0.0208 179.991 63.3347 -63.3713 -0.0083 -179.9999 -63.4266 63.3768 179.9744 179.9971 0.0041 -179.992 63.3698 -63.3494 89.9997 -31.8242 -148.1914 -90.0351 148.141 31.7738 0.0031 179.8042 -179.9613 -0.1602 61.1402 -177.3629 -58.5138 -61.3126 60.1843 179.0334 -176.9654 -55.4685 63.3806 -89.999 89.9855 32.9047 -147.1108 148.1044 -31.9111 179.9706 -0.2161 -0.0139 179.7994 -179.9942 -0.107 -0.0097 179.8774 90.0026 -90.0167 -149.9191 30.0615 -35.0706 144.91 60.0008 -119.8049 -61.915 118.2793 -175.6688 4.5255 179.983 -0.1762 0.0024 179.8432 -179.9979 0.1215 -0.0173 -179.8979 -179.996 0.0272 0.2032 -179.7736 0.0201 179.9738 -179.8685 0.0853 0.0286 -179.9934 -179.9949 -0.0169 179.9715 0.0216 -0.0067 -179.9565 -179.9854 0.0062 0.1848 -179.8235 0.0236 -179.9588 179.9058 -0.0767 -0.0014 179.9916 -179.9929 0.0001 179.9781 -0.041 -0.015 179.9659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 306 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 51 51 51 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= 21321 NPrTT= 108501 LenC2= 16407 LenP2D= 49607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.14D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00163 0.00294 0.00443 0.00738 0.01211 0.01225 0.01253 0.01351 0.01454 0.01616 0.01692 0.01903 0.01999 0.02045 0.02112 0.02141 0.02150 0.02158 0.02160 0.02163 0.02165 0.02174 0.02178 0.02194 0.02206 0.02218 0.02231 0.02281 0.02352 0.02481 0.02804 0.03804 0.04325 0.04477 0.05148 0.05511 0.05572 0.06438 0.08053 0.09096 0.09745 0.09871 0.10025 0.10049 0.10082 0.10605 0.10705 0.10727 0.10737 0.10762 0.12990 0.13524 0.13950 0.14623 0.15156 0.15858 0.15894 0.15963 0.15969 0.15992 0.15998 0.16004 0.16006 0.16013 0.16027 0.16033 0.16069 0.16070 0.16159 0.16238 0.16340 0.16533 0.21326 0.21513 0.22429 0.22595 0.23187 0.23372 0.23826 0.24486 0.24616 0.24741 0.24916 0.24999 0.25102 0.25423 0.25917 0.26093 0.26752 0.27924 0.29423 0.30253 0.31149 0.32007 0.32145 0.33080 0.33824 0.33926 0.33985 0.34014 0.34051 0.34137 0.34190 0.34196 0.34206 0.34209 0.34213 0.34227 0.34229 0.34237 0.34268 0.34350 0.34463 0.34669 0.35169 0.35192 0.35421 0.35489 0.35622 0.36295 0.36833 0.39565 0.41355 0.41600 0.41699 0.42167 0.42421 0.43055 0.43497 0.44248 0.45212 0.45972 0.46217 0.46335 0.46487 0.46595 0.46861 0.47196 0.47709 0.49738 0.52725 0.53102 0.54764 0.60166 0.89053 1.10539 RFO step: Lambda=-9.21753268D-08. 1 2 3 0.00100288 0.00000374 0.00000000 0.00000055 0.00000005 0.00000005 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 2.65436 2.76968 2.65322 2.76754 2.40530 2.63566 2.77824 2.64488 2.76672 2.78153 2.59874 1.93230 2.95180 2.86932 2.08586 2.09241 2.09008 2.08771 2.68404 2.66658 2.87186 2.92721 2.09019 2.09039 2.69071 2.66750 2.66436 2.06924 2.67581 2.07225 2.70503 2.66736 2.66815 2.06944 2.06750 2.67667 2.07122 2.71237 2.66652 2.06717 2.09164 2.09498 2.07842 2.07838 2.09312 2.09342 2.08589 2.09235 2.07764 2.07819 2.09386 2.09351 2.04159 2.04071 2.05122 2.04311 2.13932 2.08296 2.05556 1.96903 1.87753 1.86992 1.92783 1.93672 1.87914 1.98982 1.89959 1.87184 1.88848 1.91966 1.89240 2.08330 2.13001 2.06835 2.04429 1.93157 1.94019 1.84260 1.84531 1.84682 2.10365 2.11107 2.06843 2.14171 2.10998 2.03145 2.11761 2.06563 2.09993 2.10951 2.09120 2.08247 2.17369 2.02111 2.08827 2.02224 2.18205 2.07890 2.11873 2.07914 2.08532 2.10347 2.08365 2.09606 2.10932 2.08936 2.08449 2.18161 2.01770 2.08386 2.02047 2.18133 2.08136 2.10464 2.08169 2.09681 1.94161 1.95087 1.83247 1.90511 1.91846 1.91426 1.83231 1.94260 1.94535 1.91445 1.91550 1.91216 1.95535 1.93972 1.82975 1.91142 1.91127 1.91463 1.83111 1.94545 1.94437 1.91491 1.91527 1.91127 -0.12044 3.03729 -1.00933 1.12529 -3.08370 -3.11949 0.02468 3.13051 1.06051 -1.07998 0.03660 -3.09765 -1.11334 1.03130 3.09854 3.12134 -0.01286 -3.13334 1.07853 -1.06215 1.17534 -0.93443 -2.97831 -1.85290 2.32051 0.27663 0.03145 -3.12011 3.06139 -0.09017 0.89747 3.01343 -1.20551 -1.23308 0.88287 2.94712 3.03392 -1.13331 0.93094 -1.65445 1.42684 0.44754 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0.00001 -0.00003 0.00003 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00007 -0.00001 0.00005 0.00002 0.00000 0.00001 0.00009 -0.00011 -0.00003 0.00003 -0.00048 0.00012 0.00036 -0.00032 0.00014 0.00006 0.00009 0.00002 0.00003 -0.00005 -0.00005 0.00016 0.00015 -0.00016 -0.00004 0.00002 -0.00004 0.00000 -0.00017 0.00026 -0.00003 0.00005 -0.00001 -0.00010 -0.00008 0.00011 -0.00003 -0.00013 -0.00012 0.00025 0.00001 -0.00007 0.00007 -0.00002 0.00005 -0.00002 0.00006 -0.00004 -0.00001 0.00004 -0.00006 0.00002 0.00008 0.00001 -0.00008 0.00001 -0.00001 0.00000 -0.00004 0.00014 -0.00010 -0.00008 0.00010 -0.00003 0.00002 0.00001 -0.00003 0.00005 -0.00005 0.00000 -0.00002 0.00000 -0.00001 0.00007 -0.00005 0.00000 -0.00008 0.00000 -0.00007 0.00000 0.00002 0.00011 -0.00010 -0.00002 -0.00008 0.00022 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00137 0.00124 -0.00086 -0.00078 -0.00078 0.00125 0.00141 -0.00137 -0.00132 -0.00142 0.00041 0.00021 -0.00074 -0.00053 -0.00062 0.00103 0.00108 -0.00095 -0.00096 -0.00098 0.00110 0.00098 0.00097 0.00095 0.00083 0.00082 0.00052 0.00093 0.00065 0.00106 -0.00018 -0.00017 -0.00023 -0.00019 -0.00018 -0.00023 -0.00032 -0.00031 -0.00037 -0.00022 -0.00055 -0.00019 -0.00052 -0.00008 -0.00041 -0.00036 -0.00015 -0.00005 0.00016 0.00049 0.00055 0.00016 0.00023 0.00170 0.00171 0.00185 0.00186 0.00187 0.00188 -0.00231 -0.00271 -0.00257 -0.00297 -0.00247 -0.00287 0.00010 0.00004 0.00010 0.00004 -0.00013 -0.00016 -0.00012 -0.00016 -0.00028 -0.00014 -0.00049 -0.00036 -0.00009 -0.00018 -0.00015 -0.00024 0.00049 0.00034 0.00036 0.00021 -0.00026 -0.00018 -0.00010 -0.00001 -0.00016 0.00004 -0.00010 0.00011 0.00000 -0.00020 0.00003 -0.00016 0.00006 0.00002 -0.00012 -0.00017 0.00010 0.00030 0.00015 0.00035 2.65439 2.76968 2.65319 2.76760 2.40535 2.63554 2.77824 2.64487 2.76669 2.78148 2.59871 1.93228 2.95182 2.86945 2.08585 2.09241 2.09008 2.08774 2.68407 2.66662 2.87180 2.92721 2.09019 2.09044 2.69066 2.66754 2.66441 2.06923 2.67583 2.07226 2.70496 2.66740 2.66818 2.06948 2.06752 2.67670 2.07123 2.71234 2.66655 2.06719 2.09164 2.09497 2.07844 2.07839 2.09310 2.09343 2.08596 2.09234 2.07769 2.07821 2.09385 2.09352 2.04168 2.04061 2.05119 2.04313 2.13885 2.08309 2.05593 1.96871 1.87768 1.86998 1.92791 1.93673 1.87917 1.98976 1.89954 1.87200 1.88863 1.91950 1.89235 2.08333 2.12997 2.06835 2.04412 1.93183 1.94016 1.84265 1.84530 1.84672 2.10357 2.11118 2.06839 2.14158 2.10986 2.03171 2.11762 2.06556 2.10000 2.10949 2.09125 2.08245 2.17375 2.02106 2.08826 2.02228 2.18198 2.07892 2.11880 2.07914 2.08524 2.10348 2.08364 2.09606 2.10928 2.08949 2.08439 2.18153 2.01780 2.08383 2.02049 2.18134 2.08133 2.10469 2.08164 2.09681 1.94159 1.95087 1.83246 1.90518 1.91841 1.91426 1.83223 1.94260 1.94528 1.91445 1.91553 1.91227 1.95525 1.93971 1.82967 1.91164 1.91125 1.91461 1.83112 1.94545 1.94436 1.91491 1.91524 1.91129 -0.11907 3.03853 -1.01019 1.12452 -3.08448 -3.11824 0.02609 3.12915 1.05919 -1.08140 0.03701 -3.09744 -1.11407 1.03077 3.09793 3.12237 -0.01179 -3.13428 1.07758 -1.06313 1.17644 -0.93345 -2.97734 -1.85196 2.32133 0.27744 0.03197 -3.11918 3.06204 -0.08911 0.89729 3.01326 -1.20574 -1.23327 0.88270 2.94689 3.03359 -1.13363 0.93056 -1.65467 1.42629 0.44735 -2.75487 2.53012 -0.67210 3.06244 -0.07291 -0.02067 3.12716 -3.06421 0.07698 0.01726 -3.12473 1.51540 -1.61624 -2.65498 0.49657 -0.60793 2.54362 -3.08401 0.06695 1.04029 -2.09193 -0.91202 2.23894 -3.13579 0.00702 -0.00392 3.13890 3.12823 -0.01969 -0.00360 3.13167 -3.11979 0.00523 0.01545 3.14047 0.00156 -3.14108 -3.13964 0.00092 0.00120 3.14023 -3.12523 0.01380 3.12158 -0.01897 -0.01720 3.12544 -3.12469 0.00951 0.01567 -3.13330 0.00540 3.13720 -3.12988 0.00191 -0.00732 3.12728 3.14098 -0.00760 3.13419 0.00248 0.00028 -3.13143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000015 0.004819 0.001003 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.174077e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 13 13 14 14 15 16 17 17 18 19 19 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 15 23 16 24 12 20 25 21 26 8 12 33 8 9 27 28 29 30 13 14 11 12 31 32 17 19 15 34 18 35 16 18 20 36 37 22 38 21 22 39 40 41 42 43 44 45 46 47 48 49 50 51 1.4046 1.4657 1.404 1.4645 1.2728 1.3947 1.4702 1.3996 1.4641 1.4719 1.3752 1.0225 1.562 1.5184 1.1038 1.1073 1.106 1.1048 1.4203 1.4111 1.5197 1.549 1.1061 1.1062 1.4239 1.4116 1.4099 1.095 1.416 1.0966 1.4314 1.4115 1.4119 1.0951 1.0941 1.4164 1.096 1.4353 1.4111 1.0939 1.1069 1.1086 1.0999 1.0998 1.1076 1.1078 1.1038 1.1072 1.0994 1.0997 1.108 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A87 A88 15 16 20 21 8 8 12 8 8 8 9 9 27 6 6 6 7 7 29 7 7 13 11 11 11 12 12 31 10 10 17 3 3 6 9 9 15 9 9 18 1 1 13 2 2 15 11 11 20 14 14 16 11 11 22 4 4 17 5 5 20 19 19 21 1 1 1 40 40 41 2 2 2 43 43 44 4 4 4 46 46 47 5 5 5 49 49 50 1 2 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 24 25 26 12 33 33 9 27 28 27 28 28 7 29 30 29 30 30 13 14 14 12 31 32 31 32 32 17 19 19 6 10 10 15 34 34 18 35 35 13 16 16 15 18 18 20 36 36 16 37 37 22 38 38 17 21 21 20 22 22 21 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 116.9745 116.9242 117.5261 117.0614 122.5743 119.3451 117.775 112.8171 107.5748 107.1387 110.4563 110.9657 107.6669 114.0083 108.8383 107.2488 108.2018 109.9882 108.4264 119.3644 122.0404 118.5076 117.1293 110.671 111.1647 105.5734 105.7284 105.8152 120.53 120.9555 118.5121 122.7111 120.8929 116.3935 121.33 118.3519 120.3171 120.866 119.817 119.317 124.5435 115.8009 119.6493 115.8659 125.022 119.112 121.394 119.1257 119.4803 120.5199 119.3846 120.0955 120.8553 119.7114 119.4324 124.997 115.6055 119.3962 115.7643 124.9811 119.2533 120.5868 119.2723 120.1386 111.2461 111.7768 104.9929 109.1546 109.9196 109.6792 104.9835 111.3026 111.4602 109.6899 109.7503 109.5587 112.0332 111.138 104.8368 109.5163 109.5075 109.7004 104.9149 111.4658 111.4041 109.7161 109.7368 109.5076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 23 23 15 15 15 24 24 16 16 16 25 25 20 20 20 26 26 21 21 21 12 12 12 33 33 33 8 8 33 33 9 9 9 27 27 27 28 28 28 8 8 27 27 28 28 7 7 14 14 7 7 13 13 12 12 31 31 32 32 11 11 31 31 32 32 10 10 19 19 10 10 17 17 9 9 34 34 9 9 35 35 1 1 13 13 2 2 15 15 11 11 36 36 11 11 38 38 4 4 17 17 5 5 20 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 15 15 23 23 23 16 16 24 24 24 20 20 25 25 25 21 21 26 26 26 8 8 8 8 8 8 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 19 19 19 19 15 15 15 15 18 18 18 18 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 21 21 21 21 22 22 22 13 16 40 41 42 15 18 43 44 45 17 21 46 47 48 20 22 49 50 51 7 29 30 7 29 30 3 10 3 10 6 29 30 6 29 30 6 29 30 13 14 13 14 13 14 15 34 15 34 18 35 18 35 17 19 17 19 17 19 3 6 3 6 3 6 20 36 20 36 22 38 22 38 1 16 1 16 16 37 16 37 2 18 2 18 14 37 14 37 4 21 4 21 21 39 21 39 5 22 5 22 19 39 19 -6.9005 174.0238 -57.8305 64.4745 -176.6829 -178.7335 1.4138 179.3653 60.7628 -61.8784 2.0973 -177.4824 -63.7896 59.0892 177.5335 178.8395 -0.7369 -179.527 61.7953 -60.8567 67.3423 -53.539 -170.6447 -106.1635 132.9552 15.8495 1.8022 -178.769 175.4045 -5.1666 51.4215 172.6568 -69.0705 -70.6504 50.585 168.8576 173.8307 -64.9339 53.3387 -94.7932 81.7521 25.6421 -157.8126 144.9698 -38.4849 175.486 -4.1689 -1.1816 179.1635 -175.5941 4.3792 0.9796 -179.0471 86.7285 -92.7013 -152.2253 28.345 -34.9393 145.631 -176.5686 3.9914 59.7513 -119.6887 -52.1135 128.4465 -179.6737 0.3999 -0.2302 179.8433 179.2418 -1.1186 -0.1992 179.4404 -178.7347 0.3077 0.9134 179.9558 0.0944 -179.9602 -179.879 0.0663 0.0407 179.9026 -179.0832 0.7787 178.8684 -1.0765 -0.9798 179.0753 -179.0224 0.5427 0.9038 -179.5312 0.3098 179.7595 -179.3308 0.1189 -0.4231 179.179 179.972 -0.4258 179.5701 0.1251 0.0074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 334.21769999999975 AuxInfo=1/0/N:24,26,23,25,14,19,18,22,7,8,13,17,10,9,11,16,21,15,20,12,6,3,2,5,1,4/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:51OOO1OONCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;;s10;s3s6s10;s9;s9;s1s13;s2s15;s11;s14s16;s11;s4s17;s5s20;s19s21;s1;s2;s4;s5;s7;s7;s8;s8;s10;s10;s6;s13;s14;s17;s18;s19;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4113449 0.0677745 0.0671768 -14.01978 -9.99325 -9.95966 -9.95828 -9.95461 -9.95261 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0.16905 0.17596 0.18048 0.18070 0.18165 0.18235 0.18553 0.18655 0.18896 0.19022 0.20107 0.20947 0.21078 0.21626 0.22622 0.22666 0.23166 0.23306 0.23514 0.23766 0.24846 0.25657 0.26209 0.26589 0.28019 0.28330 0.28442 0.28659 0.29319 0.29788 0.30006 0.30440 0.30945 0.31389 0.31898 0.32363 0.32780 0.33129 0.33520 0.33873 0.34226 0.34720 0.35009 0.35505 0.36868 0.37033 0.37759 0.38062 0.38497 0.39080 0.39486 0.40625 0.40673 0.41271 0.42090 0.42267 0.42379 0.43186 0.43719 0.44345 0.44756 0.44929 0.45766 0.46312 0.46549 0.47057 0.47241 0.48132 0.48967 0.49474 0.51638 0.52141 0.53657 0.54499 0.55995 0.56914 0.57278 0.58151 0.60167 0.60644 0.61305 0.61473 0.63637 0.65460 0.66367 0.66774 0.67625 0.68580 0.69708 0.71142 0.72712 0.73078 0.74024 0.75542 0.76133 0.76594 0.78251 0.78747 0.80176 0.83086 0.83773 0.84583 0.86048 0.86236 0.86269 0.86465 0.86957 0.87731 0.88313 0.89495 0.91931 0.92430 0.93655 0.94083 0.96822 0.97451 0.99745 1.00710 1.02055 1.04197 1.04671 1.05262 1.05601 1.06022 1.06954 1.07067 1.07150 1.07764 1.08981 1.09315 1.09686 1.11750 1.11943 1.13000 1.13183 1.14309 1.15190 1.15773 1.16181 1.16653 1.18923 1.20042 1.20856 1.24651 1.26603 1.29698 1.32835 1.36196 1.38036 1.39429 1.42122 1.48720 1.49056 1.50982 1.71459 1.81892 1.82289 1.82481 1.83027 22.28543 22.29671 22.48321 22.52297 22.52571 22.53252 22.53762 22.53803 22.56194 22.57493 22.60247 22.61562 22.67497 22.68104 22.70636 22.71233 22.73396 22.73950 22.83016 22.83417 31.49105 41.56687 41.57348 41.57862 41.57906 41.58740 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78967 -18.78766 -18.78496 -18.78219 -18.72838 -14.01978 -9.99325 -9.95966 -9.95828 -9.95461 -9.95261 -9.94727 -9.94626 -9.94426 -9.94063 -9.92826 -9.90128 -9.90050 -9.89956 -9.89806 -9.89518 -9.89257 -9.89246 -9.89244 -9.89100 -9.88523 -0.99708 -0.99203 -0.98276 -0.97759 -0.96014 -0.85004 -0.78648 -0.78233 -0.72697 -0.71515 -0.69191 -0.68536 -0.67708 -0.66128 -0.65059 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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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 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 51 H 1S 2S 1 2.1224 2.2261 0.2210 3.0836 -146.5461 -149.1994 -148.2343 15.0432 18.8511 13.5961 1.4472 -1.2062 -0.2410 15.0432 18.8511 13.5961 23.7511 51.3903 8.2153 14.6184 -34.8852 22.7950 -0.6718 -15.8973 -5.9833 -3.0328 -15455.9339 -1738.8978 -1584.0610 1445.2274 756.8998 -91.8987 46.2566 0.1897 2.0280 -2994.4099 -3281.1115 -565.7654 165.2098 -34.7409 -76.1230 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 0 334.21769999999975 AuxInfo=1/0/N:24,26,23,25,14,19,18,22,7,8,13,17,10,9,11,16,21,15,20,12,6,3,2,5,1,4/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:51OOO1OONCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;;s10;s3s6s10;s9;s9;s1s13;s2s15;s11;s14s16;s11;s4s17;s5s20;s19s21;s1;s2;s4;s5;s7;s7;s8;s8;s10;s10;s6;s13;s14;s17;s18;s19;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2228725 0.1605107 0.1189163 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= 288 288 289 289 289 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 21321 NPrTT= 108501 LenC2= 18497 LenP2D= 56390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.71D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 306 306 306 306 306 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1205.92500423876 -1205.95084419817 -0.025839959402 -1206.22577252622 -0.274928328055 -1206.13141342287 0.094359103349 -1206.36029119584 -0.228877772972 -1206.37266228855 -0.012371092712 -1206.37443373934 -0.001771450787 -1206.37484128799 -0.000407548649 -1206.37485026065 -0.000008972664 -1206.37477148857 0.000078772087 -1206.37478132440 -0.000009835830 -1206.37478005226 0.000001272136 -1206.37478157902 -0.000001526756 -1206.37478162448 -0.000000045461 -1206.37478162658 -0.000000002096 -1206.37478162669 -0.000000000117 -1206.37478162671 -0.000000000015 -1206.37478163 17 1.202472611291e+03 -7.292066286664e+03 2.645759723560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 939524096 MDV= 939326475 LenX= 939326475 LenY= 939229934 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.35015301e-01 8.75802187e-01 8.69494521e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 8 8 8 7 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 1 1 1 1 1 1 0.020276980 0.016871753 -0.025683176 0.005213831 0.004562445 -0.037198227 -0.010280504 -0.045283195 0.020558925 -0.033982938 0.013328011 0.005893326 -0.020275529 0.029238268 0.012759405 -0.009113839 -0.001520511 -0.001543625 0.009894868 -0.006424387 -0.001113926 -0.000754215 -0.000118554 0.008841574 -0.007397665 -0.009224730 0.017060285 0.009492058 0.001411761 -0.012135731 0.005042443 -0.010071776 -0.005671500 0.014342072 0.047441294 -0.016717611 -0.003272137 -0.001907253 0.011444622 -0.000881811 0.000426943 0.005553875 -0.018595769 -0.014419962 -0.001634631 0.012807139 0.010258208 0.018511468 0.008459136 -0.009216160 -0.003888061 -0.005917063 -0.003860722 0.017114240 0.002554862 -0.005154701 -0.002746779 0.022210859 0.008987228 0.004588999 -0.007817379 -0.021758524 -0.009220484 0.013812927 -0.011346226 -0.004682083 -0.004196875 -0.003879150 -0.018992472 0.014310719 0.011465334 -0.006093971 -0.002283965 0.017657118 0.007970213 -0.019258172 -0.001429537 -0.000353655 -0.005594010 -0.003927982 -0.001708901 0.001073439 -0.000819597 0.006767785 -0.004709688 -0.003703616 0.002308757 0.004140452 0.003760411 0.006115479 -0.000724496 -0.005712329 -0.003552646 0.004203507 0.005948742 0.000767822 -0.000017424 0.001406764 -0.004031849 -0.001020684 -0.001834534 -0.005242016 -0.000383558 -0.001407434 0.006318993 -0.000568534 0.006007604 0.002471895 0.005755279 0.004315856 -0.003394660 0.003645760 -0.004089524 -0.001274386 -0.007626225 0.000362952 0.000213054 -0.003143851 -0.007424380 0.005016144 -0.008242189 -0.001419276 0.005245900 0.003885128 0.003246516 -0.004388215 0.000412284 0.000411982 -0.006774455 0.002567342 -0.003258534 0.008727672 -0.002431765 0.003042347 0.008875347 0.008515936 -0.003505549 0.002861124 0.008544346 -0.000185586 -0.004683933 -0.006342486 0.001939369 0.000912638 -0.003148409 0.005551435 0.002496793 0.003456757 -0.008975100 0.000317745 0.003363055 -0.005763511 -0.006987088 0.047441294 0.011007274 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1206.41658704171 -1206.41679456451 -0.000207522799 -1206.41679453999 0.000000024516 -1206.41689142201 -0.000096882023 -1206.41689424718 -0.000002825168 -1206.41689278530 0.000001461885 -1206.41689575611 -0.000002970812 -1206.41689580133 -0.000000045221 -1206.41689580315 -0.000000001817 -1206.41689580332 -0.000000000177 -1206.41689580345 -0.000000000127 -1206.41689580340 0.000000000055 -1206.41689580 12 1.200597700347e+03 -7.635481299629e+03 2.818835911779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 939524096 MDV= 939326475 LenX= 939326475 LenY= 939229934 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.792041 -18.791398 -18.790357 -18.785368 -18.720675 -14.018220 -9.991051 -9.963266 -9.963033 -9.962309 -9.961837 -9.950083 -9.950076 -9.949828 -9.935192 -9.934286 -9.914018 -9.907869 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0.148414 0.150142 0.152572 0.155937 0.159864 0.165842 0.166713 0.168891 0.169333 0.171961 0.177051 0.179871 0.183354 0.185127 0.190181 0.195649 0.198705 0.200712 0.209368 0.214508 0.215693 0.219134 0.232449 0.235592 0.239710 0.249522 0.255916 0.262777 0.264757 0.268103 0.271055 0.279217 0.281105 0.283660 0.290063 0.295703 0.300048 0.301904 0.307127 0.310683 0.313229 0.318934 0.323639 0.328042 0.331759 0.334670 0.337980 0.348991 0.353083 0.355224 0.364907 0.375007 0.377650 0.378447 0.383683 0.391354 0.392237 0.395292 0.407793 0.412125 0.419219 0.421943 0.425281 0.430343 0.436327 0.442196 0.446069 0.450605 0.458925 0.464890 0.476257 0.480687 0.488239 0.498057 0.512829 0.520926 0.531993 0.535750 0.540754 0.550441 0.552158 0.561073 0.570597 0.587952 0.598043 0.601574 0.611733 0.623665 0.642958 0.644569 0.668275 0.682532 0.688536 0.694093 0.712731 0.724411 0.736643 0.744471 0.754101 0.756592 0.771117 0.776985 0.785323 0.807332 0.830694 0.840024 0.845742 0.851850 0.852490 0.865153 0.867754 0.871309 0.880137 0.900558 0.903409 0.913228 0.919422 0.943798 0.947800 0.961774 0.975934 1.001958 1.018296 1.029898 1.039517 1.041453 1.044269 1.050150 1.052704 1.057821 1.067705 1.070994 1.089695 1.091899 1.102024 1.108652 1.112297 1.114652 1.136963 1.137711 1.152932 1.162225 1.173102 1.179403 1.199200 1.204426 1.218479 1.245171 1.254246 1.296570 1.336343 1.352909 1.384299 1.404762 1.409234 1.415846 1.490442 1.502847 1.513794 1.735761 1.793340 1.798411 1.818821 1.831214 22.287334 22.304817 22.461012 22.514030 22.515198 22.520175 22.537348 22.543706 22.559870 22.581094 22.597445 22.611762 22.663576 22.667576 22.684037 22.689727 22.711062 22.720301 22.800867 22.802965 31.512044 41.561776 41.565044 41.573497 41.578449 41.586915 29.116360 29.116370 29.116311 29.116296 29.117694 22.045139 15.958100 15.956677 15.954798 15.955891 15.955250 15.958130 15.958223 15.958241 15.957683 15.959279 15.955137 15.955310 15.954583 15.954991 15.954489 15.953461 15.954719 15.953147 15.954656 15.956439 2.479664 2.483646 2.601086 2.603686 2.431898 2.110646 1.547484 1.575202 1.561676 1.645681 1.640254 1.660732 1.650262 1.583468 1.647241 1.645303 1.646558 1.677457 1.589493 1.481675 1.483249 1.685064 1.599565 1.539372 1.419424 1.474594 1.489535 1.727822 1.406040 1.489616 1.397440 1.169177 1.316968 1.237678 1.144310 1.211224 1.215419 1.186253 1.183709 1.239969 1.416948 1.391438 1.409344 1.331214 1.418488 1.329578 1.330104 1.288665 1.265028 1.269661 1.709008 1.429724 1.639994 1.582372 1.377360 1.642053 1.871315 2.071015 1.830906 1.679099 1.468179 2.161848 1.901021 1.841542 1.696304 1.562516 1.805605 2.200215 1.817759 1.933634 1.567768 1.560633 1.620398 1.649183 2.055067 1.825113 1.896717 1.462838 1.694623 1.778568 1.431561 1.218516 1.191852 1.319491 1.439161 1.548909 1.703966 1.567913 1.516851 1.237972 1.325262 1.215984 1.520711 1.383602 1.359707 1.252974 1.320774 1.292196 1.349143 1.425631 1.389193 1.250723 1.554038 1.364215 1.650446 1.422866 1.435417 1.370928 1.446265 1.523716 1.490265 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2.577626 2.797422 2.678047 2.708509 2.712004 2.772313 2.718724 2.654952 2.722124 2.679938 2.733762 2.854691 2.952533 2.752867 2.871517 2.948979 2.893572 2.912053 2.842437 2.773162 2.881493 2.905902 2.808541 2.871380 2.934635 3.071768 3.169947 2.863208 3.393561 3.230170 3.223704 5.170511 5.374618 5.393035 5.400636 5.495451 57.408750 57.407703 57.402143 57.390584 57.390626 57.392059 57.409546 57.392771 57.408980 57.405788 57.410046 57.406366 57.398711 57.391318 57.386415 57.392328 57.397932 57.398539 57.384741 57.385518 80.073157 105.842256 105.841207 105.840418 105.839312 105.842980 1.200597700347D+03 PT35646.100S Fri Jun 2 02:35:16 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|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|51 H 1S|2S 1.13221 0.85946 0.93980 0.88189 1.18979 1.23608 1.04665 0.33579 0.38419 0.21690 1.13220 0.85947 0.93947 0.88080 1.10012 1.17647 1.19679 0.24770 0.32725 0.36187 1.13245 0.85925 0.97173 0.83248 1.16146 1.05503 1.19180 0.39191 0.23476 0.38849 1.13221 0.85947 0.93971 0.88237 1.18212 1.03269 1.25795 0.33828 0.18833 0.41216 1.13220 0.85947 0.93939 0.88073 1.00012 1.18514 1.28817 0.16268 0.33384 0.44150 1.15916 0.83114 0.82809 0.68493 1.06703 1.01556 1.03699 0.29622 0.20649 0.22996 1.17421 0.81412 0.72339 0.67650 0.87866 0.89936 0.92330 0.09885 0.16267 0.21366 1.17426 0.81425 0.73583 0.60118 0.89019 0.94096 0.83047 0.10257 0.20231 0.11259 1.17433 0.81391 0.75263 0.37959 0.86522 0.82945 0.91694 -0.03535 0.04125 -0.26479 1.17416 0.81404 0.72118 0.73229 0.90157 0.92507 0.90079 0.14835 0.22918 0.19292 1.17431 0.81391 0.75356 0.35866 0.89642 0.90583 0.81693 -0.18953 -0.21003 0.10941 1.17451 0.81408 0.79048 0.22124 0.80361 0.84387 0.85327 0.10836 0.05805 0.09554 1.17425 0.81394 0.74477 0.54209 0.88199 0.85859 0.93083 0.23547 0.26119 0.12088 1.17431 0.81399 0.74530 0.55638 0.86791 0.83977 0.93704 0.15205 0.19371 0.21969 1.17430 0.81389 0.77208 0.26032 0.92033 0.89630 0.77753 0.04698 0.09951 0.00233 1.17429 0.81393 0.77155 0.27438 0.83856 0.84427 0.91438 0.03239 0.09384 0.02173 1.17424 0.81396 0.74342 0.54347 0.91661 0.91999 0.83653 0.16799 0.17449 0.27827 1.17426 0.81406 0.74727 0.50951 0.89258 0.85928 0.91210 0.19437 0.22766 0.02258 1.17433 0.81398 0.74806 0.55602 0.92092 0.91152 0.80777 0.10878 0.18168 0.23994 1.17430 0.81391 0.77269 0.25762 0.94871 0.80315 0.84294 -0.00019 -0.01873 0.15281 1.17429 0.81393 0.77191 0.27492 0.77925 0.94345 0.87351 -0.03489 0.01911 0.16261 1.17426 0.81406 0.74766 0.50989 0.94301 0.89986 0.82112 0.07797 0.10769 0.25863 1.17427 0.81428 0.74865 0.68061 0.83906 0.89190 0.93647 0.11778 0.14464 0.21465 1.17428 0.81429 0.74874 0.67764 0.85002 0.89615 0.92113 0.13566 0.15410 0.19063 1.17427 0.81429 0.74855 0.67837 0.86114 0.85691 0.94966 0.14849 0.15564 0.17471 1.17428 0.81429 0.74874 0.67783 0.87808 0.84197 0.94717 0.18032 0.12942 0.17108 0.51531 0.24567 0.51667 0.26706 0.51357 0.23012 0.51988 0.25811 0.51247 0.25450 0.51899 0.27859 0.49913 0.19023 0.51884 0.20946 0.52137 0.24072 0.52042 0.22726 0.51960 0.22814 0.52000 0.23847 0.51941 0.22868 0.51654 0.25688 0.51747 0.26457 0.51620 0.23021 0.51647 0.23163 0.51669 0.26137 0.51692 0.26415 0.51695 0.26158 0.51716 0.26344 0.51641 0.23090 0.51666 0.23308 0.51658 0.26016 0.51685 0.26320 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 51 O O O O O N 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 H H H H H H -0.222777 -0.222149 -0.219333 -0.225283 -0.223265 -0.355567 -0.564710 -0.404626 0.526820 -0.739564 0.570531 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0.25284 0.51434 0.23244 0.51597 0.24290 0.51581 0.24760 0.51577 0.24207 0.51109 0.25713 0.51256 0.27443 0.51289 0.24162 0.51309 0.24179 0.51161 0.26613 0.51153 0.26758 0.51147 0.21735 0.51205 0.27390 0.51291 0.25145 0.51298 0.23957 0.51174 0.27082 0.51151 0.26831 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 51 O O O O O N 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 H H H H H H -0.257879 -0.253372 -0.290115 -0.244431 -0.237023 -0.357711 -0.585026 -0.385248 0.538613 -0.653728 0.453345 0.216297 -0.518426 -0.450451 0.203631 0.194712 -0.487227 -0.335300 -0.440220 0.214362 0.182215 -0.336688 -0.542118 -0.542487 -0.550435 -0.539181 0.257397 0.210777 0.246431 0.210424 0.247449 0.231386 0.342408 0.269212 0.230812 0.253218 0.241128 0.236587 0.242161 0.231780 0.213007 0.245489 0.245118 0.222265 0.220890 0.271177 0.214058 0.235644 0.247443 0.217444 0.220187 0.00000 -4.57614066e-01 7.70775085e-01 1.10572382e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1631 1.9591 2.8105 3.6180 -139.8205 -164.1688 -138.5320 8.7513 -2.9220 -1.8952 7.6866 -16.6617 8.9751 8.7513 -2.9220 -1.8952 -157.7319 123.2014 -0.4141 10.6362 10.2312 67.6328 12.5118 8.7471 63.9874 4.0114 -6158.1431 -4565.5944 -1578.7380 -22.7292 -213.1486 334.5278 -145.6428 -3.2573 -53.5369 -1741.5106 -1294.0907 -1009.3024 145.9745 127.7865 -2.6876 0 -1206.4168958 4.322E-9 1.813E-5 5.7147868,-12.3875421,6.6727553,6.5063585,-2.17243,-1.4090172 C01 [X(C20H25N1O5)] -0.4576141 0.7707751 1.1057238 @ 0.000033561 0.000004138 -0.000014089 -0.000053554 -0.000002993 -0.000011568 0.000008907 -0.000020469 -0.000002806 -0.000009060 -0.000057541 0.000001754 -0.000024061 -0.000009746 -0.000006057 -0.000020272 0.000026896 0.000034744 0.000025551 -0.000047615 0.000000340 -0.000015924 0.000018220 -0.000071218 -0.000005557 0.000018877 0.000000175 -0.000016819 0.000055759 -0.000015229 0.000038010 -0.000028375 -0.000002037 -0.000007988 0.000015591 0.000072139 0.000009888 -0.000003555 -0.000012884 -0.000006598 -0.000001789 0.000010926 -0.000002966 0.000020162 0.000032580 0.000016758 -0.000006805 -0.000036796 -0.000017014 -0.000022862 0.000007038 -0.000007868 0.000006069 0.000006612 0.000009886 -0.000013264 -0.000001402 0.000000760 0.000069800 -0.000008983 0.000006452 0.000006932 0.000007830 -0.000000856 0.000003917 0.000007426 -0.000019819 -0.000008150 -0.000000754 0.000028311 0.000001314 0.000026373 -0.000002317 -0.000028207 -0.000024753 0.000029756 -0.000003234 -0.000002879 0.000006535 0.000004036 0.000007537 -0.000002255 0.000008029 0.000008744 -0.000004426 -0.000005667 0.000003181 0.000020062 -0.000000766 0.000010838 0.000009719 -0.000013203 -0.000016797 0.000009071 -0.000013300 -0.000009767 -0.000002531 -0.000012218 0.000013515 -0.000004474 -0.000005501 0.000012458 0.000010463 0.000007424 0.000001934 0.000013805 0.000008477 -0.000009615 -0.000000695 0.000007116 0.000002905 -0.000012950 -0.000001271 0.000006287 -0.000009067 -0.000001814 -0.000001910 0.000003369 0.000004771 -0.000001012 0.000002548 -0.000000480 -0.000001258 -0.000001506 -0.000000225 -0.000005482 0.000004308 0.000001676 -0.000010882 -0.000004840 0.000001978 -0.000006012 -0.000011026 0.000004391 -0.000010119 0.000002827 -0.000000438 0.000014025 -0.000011094 0.000003882 -0.000002459 -0.000003723 0.000011422 -0.000000863 -0.000003767 0.000003046 0.000002260 -0.000002602 -0.000002564 -0.000000335 -0.000004918 -0.000001867 -0.000003656 334.21769999999975 AuxInfo=1/0/N:24,26,23,25,14,19,18,22,7,8,13,17,10,9,11,16,21,15,20,12,6,3,2,5,1,4/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:51OOO1OONCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;;s10;s3s6s10;s9;s9;s1s13;s2s15;s11;s14s16;s11;s4s17;s5s20;s19s21;s1;s2;s4;s5;s7;s7;s8;s8;s10;s10;s6;s13;s14;s17;s18;s19;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000067318 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H25NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.21769999999975 0 1 AuxInfo=1/0/N:24,26,23,25,14,19,18,22,7,8,13,17,10,9,11,16,21,15,20,12,6,3,2,5,1,4/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:51OOO1OONCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;;s10;s3s6s10;s9;s9;s1s13;s2s15;s11;s14s16;s11;s4s17;s5s20;s19s21;s1;s2;s4;s5;s7;s7;s8;s8;s10;s10;s6;s13;s14;s17;s18;s19;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3556.inp" -scrdir="/scratch/" chk=000067318-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000067318 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 16 16 16 16 16 14 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 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000165 0.000050 0.085043 0.024222 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.242814e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2409.6308657724 310 724 310 96 96 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 51 51 51 1.00e+00 60 F C20H25NO5 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 0 334.21769999999975 AuxInfo=1/0/N:24,26,23,25,14,19,18,22,7,8,13,17,10,9,11,16,21,15,20,12,6,3,2,5,1,4/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:51OOO1OONCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;;s10;s3s6s10;s9;s9;s1s13;s2s15;s11;s14s16;s11;s4s17;s5s20;s19s21;s1;s2;s4;s5;s7;s7;s8;s8;s10;s10;s6;s13;s14;s17;s18;s19;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2228725 0.1605107 0.1189164 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= 21321 NPrTT= 108501 LenC2= 18497 LenP2D= 56390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.71D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 306 306 306 306 306 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1206.00808609222 -1205.99115092376 0.016935168461 -1206.26223492348 -0.271083999721 -1206.21568661055 0.046548312931 -1206.39452354220 -0.178836931644 -1206.41368348678 -0.019159944578 -1206.41613795496 -0.002454468182 -1206.41677906333 -0.000641108375 -1206.41679875980 -0.000019696464 -1206.41690934053 -0.000110580730 -1206.41691279316 -0.000003452635 -1206.41691082389 0.000001969271 -1206.41691471455 -0.000003890660 -1206.41691484181 -0.000000127259 -1206.41691485444 -0.000000012630 -1206.41691485462 -0.000000000180 -1206.41691485467 -0.000000000055 -1206.41691485462 0.000000000056 -1206.41691485 18 1.200597615120e+03 -7.635481516326e+03 2.818836120579e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311188 IEndB= 311188 NGot= 939524096 MDV= 939325959 LenX= 939325959 LenY= 939229418 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523272 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 5.82D+02 1.08D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 2.44D+02 2.26D+00. 153 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 1.38D+00 9.23D-02. 153 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 6.68D-04 1.40D-03. 95 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 6.45D-08 1.84D-05. 9 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 6.33D-12 1.84D-07. 3 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 3.49D-15 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 719 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.970 9.021 284.043 14.394 3.648 215.038 346.315 25.379 561.562 48.845 12.427 420.948 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10317.800S Fri Jun 2 03:18:32 2017 -18.79203 -18.79139 -18.79036 -18.78536 -18.72067 -14.01822 -9.99105 -9.96326 -9.96302 -9.96231 -9.96183 -9.95008 -9.95008 -9.94983 -9.93519 -9.93429 -9.91403 -9.90787 -9.90722 -9.90672 -9.90604 -9.90418 -9.90253 -9.90049 -9.89953 -9.89516 -0.97543 -0.97377 -0.95871 -0.95575 -0.93376 -0.83623 -0.77831 -0.77523 -0.71853 -0.70621 -0.68335 -0.68095 -0.67019 -0.65557 -0.64086 -0.63406 -0.62439 -0.60939 -0.57591 -0.54646 -0.54542 -0.53166 -0.52308 -0.50963 -0.48354 -0.48182 -0.46132 -0.45210 -0.44763 -0.44390 -0.43996 -0.41848 -0.41411 -0.41310 -0.40842 -0.40457 -0.40187 -0.40034 -0.39784 -0.39430 -0.38497 -0.38091 -0.38067 -0.36925 -0.36535 -0.36172 -0.35744 -0.34600 -0.33759 -0.33744 -0.32974 -0.32745 -0.31964 -0.31815 -0.30419 -0.29352 -0.28515 -0.28242 -0.27756 -0.27509 -0.27343 -0.27016 -0.26818 -0.26530 -0.21549 -0.20952 -0.20839 -0.19317 -0.17697 -0.17378 -0.03227 -0.02979 -0.02688 -0.02350 -0.01180 0.02175 0.03233 0.05682 0.06117 0.06898 0.07327 0.08341 0.09065 0.09403 0.09969 0.10141 0.10263 0.10633 0.11090 0.11888 0.12354 0.13267 0.14031 0.14643 0.14841 0.15014 0.15258 0.15594 0.15987 0.16584 0.16672 0.16889 0.16934 0.17197 0.17705 0.17986 0.18335 0.18513 0.19018 0.19565 0.19871 0.20072 0.20937 0.21451 0.21569 0.21914 0.23246 0.23560 0.23971 0.24954 0.25595 0.26278 0.26476 0.26811 0.27106 0.27923 0.28112 0.28366 0.29007 0.29571 0.30005 0.30191 0.30714 0.31069 0.31323 0.31893 0.32364 0.32804 0.33177 0.33468 0.33799 0.34900 0.35311 0.35523 0.36491 0.37501 0.37766 0.37844 0.38370 0.39137 0.39224 0.39529 0.40778 0.41212 0.41921 0.42196 0.42528 0.43032 0.43632 0.44220 0.44607 0.45060 0.45893 0.46487 0.47625 0.48067 0.48823 0.49805 0.51284 0.52092 0.53198 0.53575 0.54075 0.55046 0.55217 0.56106 0.57059 0.58795 0.59805 0.60156 0.61174 0.62365 0.64296 0.64460 0.66828 0.68256 0.68856 0.69411 0.71275 0.72442 0.73666 0.74447 0.75412 0.75660 0.77114 0.77698 0.78530 0.80731 0.83068 0.84002 0.84574 0.85184 0.85249 0.86515 0.86775 0.87131 0.88015 0.90057 0.90342 0.91325 0.91943 0.94379 0.94780 0.96177 0.97593 1.00196 1.01830 1.02991 1.03952 1.04146 1.04427 1.05015 1.05271 1.05784 1.06771 1.07100 1.08970 1.09190 1.10204 1.10866 1.11229 1.11465 1.13695 1.13770 1.15298 1.16222 1.17310 1.17940 1.19920 1.20440 1.21849 1.24517 1.25424 1.29657 1.33635 1.35291 1.38430 1.40475 1.40923 1.41584 1.49044 1.50284 1.51380 1.73577 1.79336 1.79842 1.81884 1.83122 22.28733 22.30482 22.46101 22.51403 22.51520 22.52018 22.53735 22.54371 22.55987 22.58109 22.59744 22.61176 22.66358 22.66757 22.68404 22.68973 22.71106 22.72030 22.80087 22.80296 31.51204 41.56178 41.56505 41.57350 41.57845 41.58692 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 51 O O O O O N 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 H H H H H H -0.257878 -0.253400 -0.290103 -0.244437 -0.237030 -0.357726 -0.585082 -0.385205 0.538561 -0.653535 0.453252 0.216256 -0.518221 -0.450467 0.203577 0.194708 -0.487183 -0.335290 -0.440340 0.214451 0.182280 -0.336693 -0.542046 -0.542420 -0.550465 -0.539152 0.257446 0.210772 0.246447 0.210416 0.247398 0.231328 0.342431 0.269122 0.230792 0.253186 0.241092 0.236622 0.242144 0.231779 0.212970 0.245475 0.245086 0.222261 0.220879 0.271188 0.214060 0.235638 0.247439 0.217436 0.220181 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 O O O O O N C C C C C C C C C C C C C C C C C C C C -0.257878 -0.253400 -0.290103 -0.244437 -0.237030 -0.015296 -0.116864 0.071659 0.538561 -0.174809 0.453252 0.216256 -0.249099 -0.219675 0.203577 0.194708 -0.233996 -0.094198 -0.203718 0.214451 0.182280 -0.094549 0.148178 0.145806 0.170421 0.145904 0.00000 -5.64810371e-01 -7.52351248e-01 -1.06865896e+00 2.25970327e+02 9.02139916e+00 2.84043204e+02 1.43943649e+01 3.64754777e+00 2.15037823e+02 -4.5849 -0.0006 -0.0005 -0.0003 1.4741 6.4935 8.0741 25.3484 30.0223 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.5158 25.1714 30.0058 40.0828 44.7303 49.9754 71.0130 90.2939 94.8967 96.5925 103.1248 120.7390 151.0344 157.7626 178.8738 180.2569 191.6881 205.7320 215.0248 225.2671 235.5103 246.2572 254.5618 268.0563 281.6768 312.3992 335.7042 343.3163 352.0688 361.3629 371.8825 376.7816 423.9127 457.3991 458.9769 477.0490 479.6266 531.4767 552.0593 559.2834 575.8684 584.2966 592.3633 606.0149 633.7556 665.4137 693.5686 721.3539 728.7935 731.7491 734.8098 748.2793 794.2340 804.3766 822.7176 853.9767 869.8009 877.5595 902.1613 909.2322 917.0947 918.7276 936.9081 957.9908 983.6571 984.2704 996.4653 1002.9452 1043.4130 1088.8043 1102.5416 1111.9628 1112.7264 1112.8616 1127.6129 1130.6322 1141.8941 1142.4086 1153.8827 1156.8615 1174.8636 1176.3193 1179.3134 1194.0208 1218.9442 1220.9449 1228.9633 1256.9483 1260.7468 1266.3722 1276.2263 1283.4261 1294.9664 1318.3216 1355.5416 1393.1768 1393.9805 1408.3683 1409.9862 1436.3545 1436.8420 1442.5428 1442.8147 1446.0676 1448.1929 1464.9782 1466.2647 1467.1639 1467.8162 1468.8809 1471.2164 1471.8162 1473.6964 1476.3517 1498.7237 1507.1028 1508.7687 1586.5651 1591.7479 1603.9898 1609.8842 1613.0912 2955.0762 2955.7138 2957.1166 2975.4915 2994.1085 3001.1115 3004.9197 3041.6667 3043.9261 3044.2940 3053.6336 3059.1441 3076.7136 3077.8789 3123.0915 3124.7441 3124.9635 3125.3153 3130.8801 3132.9556 3147.9980 3150.5388 3160.5850 3165.8562 3530.1225 4.6458 5.5029 4.7323 4.2676 5.9545 5.1821 4.0423 3.6211 3.3775 3.6917 3.1999 4.0497 4.0233 3.5471 3.1511 3.5266 2.0298 2.1400 2.1674 2.3618 1.5049 1.2821 1.3574 1.8235 2.1795 4.3035 3.1633 3.2917 3.6577 3.2505 4.5081 4.6362 4.0227 3.5173 3.3785 5.8811 4.2130 5.0428 4.4215 2.9585 3.7722 2.8578 3.0474 1.9054 3.4176 4.0654 3.5563 4.6092 5.0922 4.2966 3.4201 3.6521 1.5500 1.5237 2.2812 1.6398 3.2800 1.8506 2.1472 2.5059 1.4121 1.4819 3.0067 3.6337 8.2732 8.1692 4.0895 3.5177 1.9502 5.4086 1.2717 1.2629 1.2606 1.2603 2.2438 1.9902 1.5876 1.5589 1.4220 1.4032 1.4442 1.5491 1.2336 1.2437 2.0265 2.0216 1.7795 1.9028 3.4242 2.0222 1.4198 1.5027 1.9242 1.2446 1.3429 4.3653 4.6729 2.9341 2.7230 1.1801 1.1788 1.3455 1.2005 1.2359 1.1222 1.0548 1.0518 1.0643 1.0511 1.0767 1.0862 1.0703 1.0574 1.1489 1.8470 2.6377 2.5785 7.0989 7.1242 6.8124 6.8913 6.6464 1.0332 1.0340 1.0333 1.0348 1.0613 1.0607 1.0607 1.1037 1.1032 1.1027 1.0998 1.1024 1.0999 1.1024 1.0919 1.0973 1.0988 1.0985 1.0896 1.1011 1.0903 1.0905 1.0940 1.0937 1.0780 0.0000 0.0021 0.0025 0.0040 0.0070 0.0076 0.0120 0.0174 0.0179 0.0203 0.0201 0.0348 0.0541 0.0520 0.0594 0.0675 0.0439 0.0534 0.0590 0.0706 0.0492 0.0458 0.0518 0.0772 0.1019 0.2475 0.2100 0.2286 0.2671 0.2501 0.3673 0.3878 0.4259 0.4336 0.4193 0.7886 0.5710 0.8392 0.7939 0.5452 0.7370 0.5748 0.6300 0.4123 0.8088 1.0606 1.0079 1.4131 1.5935 1.3555 1.0880 1.2048 0.5761 0.5809 0.9097 0.7046 1.4621 0.8397 1.0297 1.2206 0.6997 0.7369 1.5550 1.9648 4.7164 4.6629 2.3925 2.0848 1.2510 3.7778 0.9108 0.9200 0.9196 0.9196 1.6809 1.4989 1.2197 1.1987 1.1155 1.1065 1.1745 1.2629 1.0109 1.0447 1.7740 1.7756 1.5835 1.7712 3.2068 1.9108 1.3625 1.4584 1.9012 1.2745 1.4538 4.9921 5.3499 3.4289 3.1896 1.4344 1.4338 1.6496 1.4724 1.5227 1.3866 1.3338 1.3323 1.3499 1.3343 1.3687 1.3852 1.3661 1.3530 1.4754 2.4443 3.5299 3.4583 10.5283 10.6349 10.3265 10.5231 10.1896 5.3159 5.3220 5.3236 5.3978 5.6056 5.6286 5.6428 6.0163 6.0225 6.0214 6.0421 6.0786 6.1343 6.1531 6.2750 6.3123 6.3220 6.3219 6.2927 6.3677 6.3659 6.3775 6.4386 6.4582 7.9146 0.2881 1.4407 0.3201 0.1675 8.1308 0.6767 4.7729 9.5665 4.4042 17.4688 0.2393 0.5663 0.1261 0.2716 5.2286 3.8688 2.8795 0.6944 0.7620 0.4768 1.4917 0.4002 0.5028 0.5868 0.8899 6.3003 2.4613 2.6922 0.7131 3.6520 12.2116 4.4815 3.5092 1.5063 5.4043 1.0759 1.1614 9.0654 8.3418 37.9567 4.7493 25.0209 9.3821 24.9151 17.7092 18.1454 10.8016 5.6845 15.7870 8.4975 2.0925 5.2267 43.0310 29.2107 2.6346 19.0668 2.5738 12.4715 13.7016 12.2937 0.0448 0.6565 3.0415 2.7225 34.0258 39.3432 39.9645 35.5631 6.9331 4.4824 2.4689 0.5847 0.1951 0.3644 123.2044 130.1268 11.1127 5.2621 10.9281 9.6985 12.4284 18.6123 6.7206 2.3507 105.8013 68.7701 48.0019 70.1104 140.7265 66.4911 10.1209 15.0598 35.0804 23.5338 12.2228 10.0150 6.9904 19.9446 15.8936 9.2469 17.4185 5.1303 24.4668 40.2643 5.2459 38.7032 6.3056 35.2123 16.2910 9.6065 28.4719 58.4630 43.3451 33.7175 121.1796 113.4394 162.4890 39.4519 42.2993 80.3691 163.9522 19.2320 77.6085 98.4962 24.5330 39.5160 14.9529 19.3395 73.5318 49.2955 1.5035 110.9286 8.0292 10.3056 24.0743 17.7465 33.7743 2.9208 24.4693 18.7438 11.9375 17.8866 8.8614 6.9181 11.0630 12.5249 47.3085 8 8 8 8 8 7 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 1 1 1 1 1 1 0.02 -0.03 0.02 0.13 -0.03 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