Gaussian 09 GINC-KIMIK2029 CBGUSER 000148949 EM64L-G09RevD.01 22-Jul-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 272.2160999999998 0 1 AuxInfo=1/0/N:14,15,16,17,9,10,12,13,18,19,20,21,11,22,5,6,7,8,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:36ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;s3s5;s3s6;s5;s6;s2;s7;s8;s9;s10;s12s14;s13s15;s11;s11;s18;s19;s1s20s21;s2;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16338.inp" -scrdir="/scratch/" chk=000148949.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 000148949 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 36 4 11 23 7 8 5 6 7 9 8 10 12 13 14 24 15 25 18 19 16 26 17 27 16 28 17 29 30 31 20 32 21 33 22 34 22 35 1.3609 0.9727 1.421 1.4013 1.0158 1.347 1.3471 1.3986 1.3985 1.4051 1.4058 1.4051 1.4058 1.3923 1.3923 1.3917 1.0868 1.3917 1.0869 1.3995 1.3994 1.3971 1.0885 1.3971 1.0885 1.3889 1.0856 1.389 1.0856 1.0861 1.086 1.3949 1.0873 1.3948 1.0869 1.3949 1.0866 1.395 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 4 4 11 7 2 2 5 4 4 7 4 4 8 3 3 5 3 3 6 5 5 14 6 6 15 2 2 18 7 7 16 8 8 17 9 9 16 10 10 17 12 12 14 13 13 15 11 11 20 11 11 21 18 18 22 19 19 22 1 1 20 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 36 11 23 23 8 5 6 6 7 9 9 8 10 10 5 12 12 6 13 13 14 24 24 15 25 25 18 19 19 16 26 26 17 27 27 16 28 28 17 29 29 14 30 30 15 31 31 20 32 32 21 33 33 22 34 34 22 35 35 20 21 21 108.907 132.3106 112.7043 114.9849 120.0975 119.7051 119.723 120.5719 117.7754 121.7763 120.4483 117.7782 121.7768 120.445 121.8899 120.0628 118.0474 121.8872 120.0625 118.0502 120.3738 122.0281 117.5974 120.3782 122.0273 117.5939 120.3138 120.3369 119.3492 121.6555 119.7757 118.5688 121.655 119.7754 118.5697 119.5096 120.2382 120.2522 119.5056 120.2447 120.2497 119.9654 119.9264 120.1082 119.966 119.9357 120.0984 120.3313 120.504 119.1647 120.3286 121.2903 118.3811 119.9971 119.2917 120.7112 119.9988 119.6756 120.3256 120.0049 120.0001 119.995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 11 11 23 23 4 4 23 23 8 8 7 7 2 2 6 6 2 2 5 5 4 4 9 9 4 4 7 7 4 4 10 10 4 4 8 8 3 3 5 5 3 3 6 6 5 5 24 24 6 6 25 25 2 2 19 19 2 2 18 18 7 7 26 26 8 8 27 27 9 9 28 28 10 10 29 29 11 11 32 32 11 11 33 33 18 18 34 34 19 19 35 35 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 4 4 4 4 11 11 11 11 7 7 8 8 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 20 21 5 6 5 6 18 19 18 19 5 12 6 13 7 9 7 9 8 10 8 10 3 12 3 12 14 24 14 24 3 13 3 13 15 25 15 25 16 26 16 26 17 27 17 27 16 28 16 28 17 29 17 29 20 32 20 32 21 33 21 33 14 30 14 30 15 31 15 31 12 30 12 30 13 31 13 31 22 34 22 34 22 35 22 35 1 21 1 21 1 20 1 20 -0.0398 -179.9779 90.0464 -89.9941 -89.7576 90.202 179.9567 0.0187 -0.2428 179.8191 -0.0003 -179.9994 0.0012 -179.9911 179.9606 -0.0342 0.0014 -179.9934 -179.9597 0.0337 -0.0005 179.9929 -0.001 179.9981 179.9939 -0.007 179.9975 0.2979 0.0028 -179.6967 -0.0008 179.9917 -179.9943 -0.0019 -179.9936 -0.2943 -0.0003 179.699 -179.9899 -0.0048 0.011 179.9961 -179.9985 0.0031 0.009 -179.9894 -0.0023 -179.9255 179.7103 -0.213 -0.0044 179.9324 -179.7167 0.2201 -179.9145 0.0519 0.0242 179.9906 179.9288 -0.0622 -0.0099 179.9991 -0.0107 179.9774 -179.996 -0.0079 -0.0138 -179.9813 179.9846 0.0171 0.006 -179.982 179.9293 -0.0587 0.0113 179.9787 -179.9255 0.0419 -0.0193 179.9994 -179.9862 0.0325 -0.0092 179.9847 179.982 -0.024 -179.9381 0.0 0.0429 179.981 179.9523 0.0142 -0.0416 -179.9797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66934 LenC2= 11337 LenP2D= 36725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.58D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00289 0.00987 0.01692 0.01946 0.01991 0.02051 0.02078 0.02085 0.02098 0.02104 0.02106 0.02121 0.02127 0.02135 0.02143 0.02144 0.02154 0.02155 0.02156 0.02157 0.02159 0.02163 0.02166 0.02181 0.02187 0.02197 0.02202 0.02211 0.02214 0.02232 0.02308 0.02447 0.03785 0.11531 0.14711 0.15617 0.15906 0.15935 0.15996 0.15997 0.15998 0.16000 0.16005 0.16020 0.16047 0.16083 0.16842 0.18467 0.21471 0.21957 0.21997 0.22423 0.22590 0.22725 0.23111 0.24321 0.24455 0.24817 0.24872 0.25128 0.25412 0.25441 0.28110 0.32684 0.34143 0.34983 0.34996 0.35142 0.35167 0.35214 0.35230 0.35255 0.35277 0.35306 0.35326 0.35440 0.37531 0.39417 0.40821 0.41979 0.42031 0.42149 0.42523 0.42748 0.44758 0.44985 0.45172 0.45487 0.45607 0.45835 0.46130 0.46266 0.46760 0.46928 0.46985 0.47333 0.47914 0.50106 0.52062 0.52946 0.55003 0.55813 RFO step: Lambda=-2.25303053D-06. 1 2 3 0.00132533 0.00000147 0.00000000 0.00000065 0.00000041 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 2.66165 1.86914 2.66160 2.69419 1.93134 2.59035 2.59232 2.71794 2.71497 2.75540 2.71905 2.76079 2.71969 2.72031 2.72173 2.63487 2.07229 2.63252 2.06502 2.68142 2.68825 2.62973 2.06801 2.62819 2.06800 2.71351 2.07041 2.71477 2.07035 2.07041 2.07059 2.66714 2.07209 2.65758 2.06737 2.67413 2.07453 2.67311 2.06722 1.93624 2.24267 2.01234 2.00414 2.05125 2.06863 2.14144 2.07135 2.06606 2.15121 2.06577 2.05664 2.16095 2.06431 2.15544 2.05163 2.07597 2.16294 2.04380 2.07583 2.11355 2.09731 2.07163 2.11207 2.08728 2.08380 2.07430 2.13322 2.07471 2.11230 2.03930 2.13157 2.11219 2.03836 2.13245 2.10110 2.09371 2.08823 2.10474 2.09043 2.08799 2.09608 2.09926 2.08766 2.09448 2.09954 2.08900 2.10702 2.08967 2.08646 2.10328 2.09324 2.08665 2.09086 2.08805 2.10421 2.09745 2.11028 2.07537 2.15060 2.03973 2.09285 -0.00058 -3.13886 2.36791 -0.83852 -0.52544 2.55132 2.84130 -0.34771 -0.54757 2.54661 -0.04423 3.11556 -0.01959 -3.12300 3.07203 -0.08826 -0.00738 3.11551 -3.12628 -0.04023 -0.04962 3.03643 0.05811 -3.10191 -3.06571 0.05745 3.10806 -0.07429 -0.05222 3.04860 0.06686 -3.11357 -3.02234 0.08041 3.13848 -0.01194 -0.05888 3.07388 3.10213 -0.03403 -0.02213 3.12490 3.05988 -0.06144 -0.04551 3.11636 0.01053 3.13346 -3.09088 0.03205 0.00062 3.13427 -3.13216 0.00150 3.09181 -0.05982 -0.00398 3.12757 -3.10700 0.02847 -0.01283 3.12264 -0.02027 -3.14094 3.11559 -0.00507 -0.01328 -3.13503 3.10693 -0.01483 0.02670 -3.13568 -3.09629 0.02451 0.03675 -3.12456 -3.09691 0.02496 0.01716 -3.13710 -3.11440 0.01452 0.01636 -3.13954 -3.11912 0.00816 3.13136 -0.01365 0.00255 3.14074 3.13537 -0.00302 0.00781 -3.13058 -0.00027 -0.00005 -0.00010 -0.00023 -0.00023 -0.00016 0.00003 -0.00026 -0.00015 0.00008 -0.00004 0.00002 -0.00019 -0.00005 -0.00009 -0.00022 -0.00003 -0.00013 -0.00001 -0.00005 0.00000 -0.00010 -0.00004 -0.00005 -0.00004 -0.00020 -0.00009 -0.00029 -0.00008 -0.00005 -0.00007 -0.00028 -0.00005 -0.00032 -0.00008 -0.00018 -0.00009 -0.00012 -0.00005 -0.00019 0.00015 -0.00015 0.00000 -0.00009 -0.00022 0.00014 0.00007 0.00001 0.00001 -0.00002 -0.00007 0.00012 -0.00005 0.00002 0.00010 -0.00012 0.00006 0.00001 -0.00007 0.00005 -0.00015 0.00011 0.00007 -0.00007 0.00000 -0.00007 0.00013 -0.00006 0.00006 -0.00006 0.00000 0.00005 -0.00008 0.00003 0.00001 0.00003 -0.00004 0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00005 -0.00003 0.00005 -0.00003 0.00004 0.00001 -0.00005 0.00000 0.00001 -0.00001 -0.00004 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00007 -0.00013 0.00006 -0.00002 -0.00001 0.00002 0.00003 -0.00003 -0.00003 -0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00041 -0.00008 0.00023 0.00018 -0.00039 -0.00009 -0.00016 -0.00019 -0.00050 0.00036 -0.00031 0.00031 -0.00032 -0.00017 -0.00016 -0.00017 -0.00008 -0.00023 -0.00002 -0.00005 -0.00004 -0.00014 -0.00004 -0.00012 -0.00005 -0.00049 -0.00016 -0.00043 -0.00017 -0.00013 -0.00012 -0.00050 -0.00013 -0.00040 -0.00021 -0.00022 -0.00014 -0.00026 -0.00011 -0.00055 -0.00029 0.00031 -0.00009 -0.00017 0.00045 -0.00043 -0.00006 -0.00002 0.00024 -0.00022 0.00016 -0.00010 -0.00006 0.00006 0.00012 -0.00019 -0.00001 0.00033 -0.00031 0.00030 -0.00027 -0.00005 0.00021 -0.00047 0.00026 -0.00042 0.00061 -0.00020 0.00021 -0.00043 0.00021 0.00019 -0.00041 0.00022 -0.00006 0.00012 -0.00007 -0.00010 0.00015 -0.00004 -0.00003 0.00018 -0.00014 0.00003 0.00013 -0.00016 0.00016 -0.00012 -0.00004 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0.00019 -0.00001 0.00025 0.00005 -0.00102 -0.00099 -0.00045 -0.00042 0.00090 0.00103 0.00026 0.00038 -0.00020 0.00019 -0.00002 0.00037 0.00031 0.00012 0.00027 0.00008 0.00003 -0.00019 0.00028 0.00005 0.00007 0.00073 -0.00006 0.00060 0.00020 0.00036 0.00006 0.00021 -0.00032 -0.00010 -0.00017 0.00005 0.00032 0.00023 -0.00009 -0.00018 0.00005 0.00019 0.00025 0.00039 -0.00033 -0.00024 -0.00011 -0.00002 -0.00022 -0.00036 -0.00089 -0.00103 0.00008 -0.00004 -0.00008 -0.00020 0.00014 0.00018 -0.00008 -0.00004 0.00001 -0.00011 0.00013 0.00001 -0.00011 0.00000 -0.00014 -0.00003 -0.00067 -0.00011 0.00010 -0.00034 -0.00065 -0.00037 -0.00002 -0.00078 -0.00041 0.00040 -0.00019 0.00028 -0.00049 -0.00020 -0.00028 -0.00047 -0.00010 -0.00031 -0.00007 -0.00012 0.00002 -0.00022 -0.00010 -0.00012 -0.00010 -0.00060 -0.00027 -0.00077 -0.00025 -0.00017 -0.00020 -0.00067 -0.00016 -0.00075 -0.00023 -0.00043 -0.00025 -0.00023 -0.00018 -0.00098 0.00031 -0.00026 0.00052 -0.00019 -0.00087 0.00054 0.00037 -0.00003 0.00009 -0.00005 -0.00033 0.00053 -0.00024 -0.00001 0.00046 -0.00047 0.00023 0.00008 -0.00029 0.00027 -0.00113 0.00085 0.00036 -0.00055 0.00019 -0.00035 0.00062 -0.00026 0.00033 -0.00043 0.00010 0.00032 -0.00055 0.00023 -0.00009 0.00028 -0.00020 -0.00002 0.00013 -0.00010 0.00005 0.00019 -0.00023 -0.00014 0.00029 -0.00016 0.00026 0.00001 -0.00027 0.00001 0.00005 -0.00006 -0.00018 0.00017 0.00001 0.00004 -0.00011 0.00007 0.00026 -0.00039 0.00013 -0.00086 -0.00068 0.00066 0.00142 -0.00233 -0.00157 -0.00123 -0.00124 0.00165 0.00165 -0.00036 0.00025 0.00075 0.00032 0.00016 0.00038 -0.00059 -0.00037 0.00021 -0.00056 0.00094 0.00017 0.00031 -0.00030 0.00010 -0.00051 0.00022 -0.00035 0.00044 -0.00013 -0.00106 -0.00061 -0.00036 0.00009 0.00063 0.00110 -0.00015 0.00032 -0.00056 -0.00009 0.00002 0.00050 0.00051 0.00019 0.00010 -0.00022 0.00009 -0.00068 0.00070 -0.00007 -0.00001 0.00105 -0.00048 0.00058 0.00019 0.00039 0.00017 0.00037 -0.00020 -0.00026 -0.00021 -0.00026 0.00053 0.00006 0.00003 -0.00044 -0.00025 0.00029 0.00008 0.00062 -0.00058 -0.00012 0.00018 0.00064 0.00022 -0.00032 -0.00084 -0.00138 -0.00001 -0.00002 -0.00021 -0.00023 0.00010 0.00005 0.00015 0.00010 0.00009 -0.00011 0.00010 -0.00010 -0.00012 0.00007 -0.00006 0.00012 2.66097 1.86903 2.66170 2.69385 1.93069 2.58998 2.59230 2.71716 2.71456 2.75580 2.71887 2.76107 2.71920 2.72011 2.72145 2.63440 2.07219 2.63221 2.06495 2.68129 2.68826 2.62951 2.06791 2.62807 2.06790 2.71291 2.07014 2.71400 2.07010 2.07023 2.07039 2.66648 2.07192 2.65683 2.06714 2.67369 2.07427 2.67287 2.06704 1.93526 2.24298 2.01208 2.00466 2.05105 2.06776 2.14198 2.07172 2.06603 2.15130 2.06571 2.05631 2.16148 2.06407 2.15543 2.05210 2.07551 2.16317 2.04388 2.07553 2.11382 2.09617 2.07248 2.11242 2.08674 2.08400 2.07395 2.13384 2.07445 2.11263 2.03887 2.13167 2.11251 2.03781 2.13268 2.10101 2.09399 2.08802 2.10472 2.09056 2.08788 2.09613 2.09945 2.08742 2.09434 2.09983 2.08884 2.10728 2.08967 2.08619 2.10330 2.09328 2.08659 2.09068 2.08822 2.10421 2.09748 2.11017 2.07545 2.15086 2.03935 2.09297 -0.00145 -3.13954 2.36857 -0.83709 -0.52777 2.54975 2.84006 -0.34895 -0.54592 2.54826 -0.04459 3.11581 -0.01884 -3.12267 3.07218 -0.08789 -0.00797 3.11515 -3.12607 -0.04079 -0.04868 3.03660 0.05842 -3.10221 -3.06561 0.05693 3.10829 -0.07464 -0.05178 3.04848 0.06580 -3.11419 -3.02269 0.08050 3.13911 -0.01084 -0.05903 3.07420 3.10157 -0.03412 -0.02211 3.12539 3.06039 -0.06124 -0.04541 3.11613 0.01062 3.13278 -3.09019 0.03198 0.00061 3.13533 -3.13263 0.00208 3.09200 -0.05943 -0.00381 3.12794 -3.10720 0.02821 -0.01304 3.12237 -0.01975 -3.14088 3.11562 -0.00551 -0.01354 -3.13474 3.10700 -0.01420 0.02611 -3.13580 -3.09612 0.02516 0.03697 -3.12488 -3.09775 0.02358 0.01716 -3.13712 -3.11462 0.01429 0.01646 -3.13950 -3.11897 0.00825 3.13144 -0.01376 0.00265 3.14064 3.13526 -0.00296 0.00775 -3.13047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000321 0.000079 0.005048 0.001325 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.382255e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 36 4 11 23 7 8 5 6 7 9 8 10 12 13 14 24 15 25 18 19 16 26 17 27 16 28 17 29 30 31 20 32 21 33 22 34 22 35 1.4085 0.9891 1.4085 1.4257 1.022 1.3708 1.3718 1.4383 1.4367 1.4581 1.4389 1.4609 1.4392 1.4395 1.4403 1.3943 1.0966 1.3931 1.0928 1.4189 1.4226 1.3916 1.0943 1.3908 1.0943 1.4359 1.0956 1.4366 1.0956 1.0956 1.0957 1.4114 1.0965 1.4063 1.094 1.4151 1.0978 1.4145 1.0939 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 22 4 4 11 7 2 2 5 4 4 7 4 4 8 3 3 5 3 3 6 5 5 14 6 6 15 2 2 18 7 7 16 8 8 17 9 9 16 10 10 17 12 12 14 13 13 15 11 11 20 11 11 21 18 18 22 19 19 22 1 1 20 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 36 11 23 23 8 5 6 6 7 9 9 8 10 10 5 12 12 6 13 13 14 24 24 15 25 25 18 19 19 16 26 26 17 27 27 16 28 28 17 29 29 14 30 30 15 31 31 20 32 32 21 33 33 22 34 34 22 35 35 20 21 21 110.9383 128.4957 115.2983 114.8289 117.5278 118.5235 122.6956 118.6794 118.3767 123.2552 118.3597 117.8366 123.8136 118.2761 123.4976 117.5499 118.9445 123.9273 117.1013 118.9361 121.0975 120.1667 118.6956 121.0125 119.5925 119.3931 118.8486 122.2246 118.8723 121.0261 116.8433 122.1299 121.0195 116.7895 122.1803 120.3843 119.9606 119.6465 120.5927 119.773 119.6327 120.0966 120.2786 119.614 120.0048 120.2947 119.6908 120.7231 119.7291 119.5453 120.5093 119.9336 119.5562 119.7975 119.6363 120.5622 120.1748 120.9101 118.9101 123.2204 116.868 119.9114 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 36 36 11 11 23 23 4 4 23 23 8 8 7 7 2 2 6 6 2 2 5 5 4 4 9 9 4 4 7 7 4 4 10 10 4 4 8 8 3 3 5 5 3 3 6 6 5 5 24 24 6 6 25 25 2 2 19 19 2 2 18 18 7 7 26 26 8 8 27 27 9 9 28 28 10 10 29 29 11 11 32 32 11 11 33 33 18 18 34 34 19 19 35 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 22 22 4 4 4 4 11 11 11 11 7 7 8 8 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 20 21 5 6 5 6 18 19 18 19 5 12 6 13 7 9 7 9 8 10 8 10 3 12 3 12 14 24 14 24 3 13 3 13 15 25 15 25 16 26 16 26 17 27 17 27 16 28 16 28 17 29 17 29 20 32 20 32 21 33 21 33 14 30 14 30 15 31 15 31 12 30 12 30 13 31 13 31 22 34 22 34 22 35 22 35 1 21 1 21 1 20 1 -0.0335 -179.8436 135.6712 -48.0434 -30.1055 146.1799 162.7943 -19.9223 -31.3736 145.9099 -2.534 178.5084 -1.1222 -178.9344 176.0141 -5.0571 -0.4229 178.5059 -179.1227 -2.305 -2.8428 173.9749 3.3297 -177.7264 -175.6523 3.2915 178.0789 -4.2567 -2.9921 174.6722 3.8307 -178.3947 -173.1673 4.6074 179.8218 -0.6842 -3.3735 176.1204 177.7387 -1.9499 -1.2679 179.0435 175.3182 -3.5201 -2.6076 178.554 0.6034 179.5341 -177.0945 1.8362 0.0356 179.5807 -179.4594 0.0857 177.1479 -3.4276 -0.2279 179.1967 -178.0178 1.631 -0.7349 178.9139 -1.1616 -179.9626 178.5104 -0.2906 -0.7611 -179.6242 178.0137 -0.8494 1.5295 -179.6615 -177.4045 1.4044 2.1058 -179.0241 -177.4399 1.4301 0.9834 -179.7425 -178.4422 0.8319 0.9376 -179.8826 -178.7125 0.4673 179.4135 -0.7819 0.1463 179.9509 179.6437 -0.1731 0.4475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.2160999999998 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5.179813 6.252842 5.182240 7.148473 6.240815 6.788748 4.723090 3.452858 8.362848 6.714032 8.024947 5.362016 8.751435 6.333055 3.915677 2.180593 3.433358 1.093924 2.166508 5.440227 6.411413 4.251239 9.107521 7.631942 8.588059 5.433581 9.762263 7.018821 5.012023 2.507964 4.343195 0.000000 0.989104 6.125409 9.813821 7.227241 8.376407 7.520758 9.592663 8.873456 8.580712 6.845606 4.723290 10.793286 9.456107 9.880429 7.609805 10.926577 8.905133 3.949973 4.429202 2.550511 3.246988 1.989437 6.487374 7.841261 5.914068 11.697362 10.496944 10.206772 7.389787 11.936332 9.591397 4.672875 5.379949 2.400299 3.569170 0.000000 0.4374596 0.1900658 0.1412807 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= 242 242 243 243 244 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66934 LenC2= 11246 LenP2D= 36394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.69D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 241 241 241 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -915.609047209400 -915.718197105642 -0.109149896242 -915.803253895783 -0.085056790142 -915.129584385909 0.673669509874 -915.836289811987 -0.706705426078 -915.912200739378 -0.075910927391 -915.913720386246 -0.001519646868 -915.913857338388 -0.000136952142 -915.913915057914 -0.000057719526 -915.913917572151 -0.000002514236 -915.914206926817 -0.000289354667 -915.914207513021 -0.000000586204 -915.914206870915 0.000000642107 -915.914207713867 -0.000000842952 -915.914207752231 -0.000000038364 -915.914207753316 -0.000000001085 -915.914207753662 -0.000000000346 -915.914207753742 -0.000000000080 -915.914207754 18 9.129472325620e+02 -5.372505116817e+03 1.923272118404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.17804895e-01 2.19280012e-03 1.24037031e+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 8 7 7 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 -0.024764658 -0.000047864 -0.028317172 -0.000068477 0.000062345 0.026989387 0.031218061 -0.000038133 -0.014252320 -0.024970736 0.000058665 -0.004779376 -0.026184538 -0.003109017 0.011270224 -0.026217921 0.003104204 0.011209391 0.011279069 -0.012740020 -0.004250121 0.011273931 0.012794807 -0.004235651 -0.009776435 0.027400606 0.004754350 -0.009910759 -0.027368984 0.004802583 0.021581451 -0.000118691 -0.003973078 0.022786899 0.036920845 -0.009945149 0.022759340 -0.037027291 -0.009974933 -0.027770354 -0.002371953 0.012458618 -0.027673567 0.002460159 0.012380944 0.030225187 -0.007201252 -0.013462309 0.030185243 0.007166143 -0.013402589 -0.003550804 -0.000019061 0.011319003 0.000307718 -0.000018836 -0.013294750 0.003980582 0.000040356 0.009172500 0.002167519 -0.000018595 -0.010512923 0.013837463 0.000071930 0.008695952 -0.002556739 0.000029987 0.007022841 -0.005010834 -0.006044258 0.001286331 -0.004950381 0.006075855 0.001281155 0.003697945 -0.004398336 -0.001541669 0.003675740 0.004389432 -0.001532931 -0.003599403 0.005327235 0.001514958 -0.003630474 -0.005357485 0.001534514 0.004013571 0.004721917 -0.001797202 0.004036104 -0.004751261 -0.001814003 0.001777607 0.000002669 0.006497054 0.005763898 0.000004291 -0.001044227 -0.006866348 0.000001479 0.004467748 -0.002986265 -0.000004816 -0.004910351 -0.014078637 0.000002928 0.006383200 0.037027291 0.012984576 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -915.945905486049 -915.946581318913 -0.000675832864 -915.946560324158 0.000020994755 -915.946587218562 -0.000026894404 -915.946587164366 0.000000054196 -915.946624080240 -0.000036915874 -915.946622691600 0.000001388641 -915.946624628033 -0.000001936433 -915.946624766945 -0.000000138913 -915.946624855022 -0.000000088076 -915.946624857166 -0.000000002145 -915.946624857330 -0.000000000164 -915.946624857348 -0.000000000018 -915.946624857353 -0.000000000005 -915.946624857 14 9.113149967928e+02 -5.323637746216e+03 1.899766112572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.797180 -14.038835 -13.984113 -9.972462 -9.966472 -9.957805 -9.940114 -9.939212 -9.924442 -9.922614 -9.920804 -9.920002 -9.916035 -9.914561 -9.913319 -9.912536 -9.911554 -9.908815 -9.908348 -9.907223 -9.904407 -9.901624 -0.973929 -0.884939 -0.856683 -0.783900 -0.777220 -0.759534 -0.723999 -0.691368 -0.687135 -0.678970 -0.672478 -0.652437 -0.602289 -0.579954 -0.575832 -0.561312 -0.539818 -0.535206 -0.505444 -0.501223 -0.495000 -0.476386 -0.468034 -0.429307 -0.426039 -0.418352 -0.411746 -0.406842 -0.400874 -0.389871 -0.386520 -0.381622 -0.374748 -0.371798 -0.364094 -0.363210 -0.339520 -0.335864 -0.327362 -0.325948 -0.315331 -0.308316 -0.304624 -0.303812 -0.291204 -0.280803 -0.244168 -0.239044 -0.231366 -0.225720 -0.199231 -0.195026 -0.170400 -0.099508 -0.052283 -0.047649 -0.033722 -0.027467 -0.002586 0.013980 0.025993 0.050111 0.079457 0.091930 0.096758 0.102649 0.108557 0.126986 0.132898 0.135899 0.136420 0.137891 0.140174 0.143364 0.150059 0.155870 0.162377 0.167238 0.168644 0.180969 0.192991 0.200642 0.208375 0.220175 0.225929 0.228040 0.234773 0.243073 0.247230 0.252933 0.256499 0.268543 0.273702 0.277293 0.282744 0.284116 0.290871 0.301131 0.307444 0.312485 0.315436 0.323106 0.331169 0.336075 0.340015 0.341386 0.343891 0.356012 0.357290 0.362236 0.365587 0.367438 0.371123 0.375280 0.378398 0.382058 0.382232 0.387180 0.388645 0.392021 0.400467 0.409359 0.410224 0.414419 0.422659 0.431594 0.433895 0.438103 0.444771 0.447669 0.456307 0.466210 0.475643 0.482556 0.497862 0.506108 0.510817 0.519407 0.535438 0.547072 0.559102 0.561433 0.577663 0.598564 0.604284 0.612632 0.616782 0.623471 0.627012 0.632509 0.644005 0.653464 0.656223 0.663677 0.685782 0.693719 0.701535 0.707112 0.714950 0.724074 0.742813 0.757800 0.799717 0.802364 0.835567 0.847073 0.880733 0.899757 0.902541 0.931105 0.931957 0.935755 0.945104 0.954677 0.959310 0.972599 0.979814 0.992217 1.008194 1.014772 1.024258 1.038556 1.046985 1.061462 1.100269 1.128168 1.143532 1.149418 1.162048 1.166378 1.205025 1.209684 1.234369 1.248456 1.253688 1.306697 1.334701 1.380957 1.460896 1.472854 1.504736 1.516054 1.556894 1.725259 22.254797 22.313437 22.450045 22.507971 22.519404 22.562875 22.566935 22.575209 22.602458 22.617404 22.636762 22.677875 22.681023 22.691107 22.708715 22.757267 22.762724 22.776533 22.795891 31.550825 31.589554 41.515635 29.117007 22.045337 22.045273 15.957435 15.954994 15.956889 15.953423 15.953576 15.952563 15.952939 15.955040 15.955054 15.954466 15.954548 15.955768 15.954780 15.955765 15.955648 15.955314 15.954140 15.954042 15.953986 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 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0.90605 0.90955 0.80793 -0.14461 -0.13484 0.20865 1.17430 0.81380 0.74869 0.44626 0.89265 0.90694 0.82213 -0.09640 -0.10840 0.16968 1.17438 0.81378 0.76607 0.40239 0.90075 0.89220 0.78594 0.09288 0.05744 0.20697 1.17439 0.81378 0.76543 0.41231 0.87989 0.90657 0.78942 0.16026 0.00657 0.20136 1.17436 0.81403 0.74870 0.55089 0.92870 0.90943 0.78031 0.17372 0.03541 0.26210 1.17436 0.81396 0.75279 0.54464 0.92147 0.90970 0.78696 0.18138 0.00700 0.23520 1.17436 0.81411 0.75948 0.33703 0.83023 0.83331 0.91343 -0.08167 0.17738 -0.18473 1.17440 0.81399 0.75662 0.54456 0.92933 0.91318 0.76393 0.18990 0.00195 0.22221 1.17440 0.81399 0.75588 0.54759 0.92299 0.90845 0.77647 0.16651 0.02210 0.22413 1.17441 0.81412 0.75334 0.54386 0.90052 0.93660 0.76682 0.00668 0.14279 0.22907 1.17441 0.81411 0.75298 0.54758 0.88996 0.93707 0.77805 0.05330 0.11525 0.20632 1.17442 0.81413 0.75521 0.54661 0.90533 0.93440 0.76351 0.03995 0.07712 0.22479 1.17442 0.81412 0.75518 0.55017 0.88755 0.94057 0.77455 0.01969 0.11227 0.21052 1.17434 0.81411 0.74655 0.54997 0.90170 0.81092 0.91220 0.08551 0.25345 0.17908 1.17435 0.81405 0.75154 0.52175 0.93197 0.80149 0.88989 0.11820 0.21534 0.08943 1.17433 0.81417 0.74480 0.53279 0.92015 0.81942 0.89251 0.15453 0.23879 0.06764 1.17435 0.81412 0.75026 0.54528 0.89698 0.80442 0.92460 0.03442 0.23678 0.16476 1.17445 0.81408 0.77326 0.32022 0.79506 0.81673 0.91837 -0.01813 0.16643 -0.03455 0.49690 0.20128 0.51745 0.26980 0.51587 0.21827 0.51225 0.22222 0.51241 0.22299 0.51593 0.25656 0.51590 0.25451 0.51540 0.25297 0.51553 0.25350 0.51475 0.24918 0.51371 0.21542 0.51322 0.26579 0.51071 0.23471 0.48523 0.16185 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 O N N 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 -0.433251 -0.510501 -0.043579 0.244778 0.228473 0.230358 -0.092811 -0.109985 -0.377634 -0.327456 0.427069 -0.310085 -0.312512 -0.268189 -0.269008 -0.235481 -0.239034 -0.427840 -0.308002 -0.359130 -0.345960 0.274072 0.301819 0.212748 0.265868 0.265538 0.264601 0.227510 0.229592 0.231628 0.230971 0.236066 0.270874 0.220994 0.254580 0.352920 0.00000 -1.41718761e+00 4.38654784e-01 1.02157444e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6021 1.1149 2.5966 4.5783 -117.1878 -113.5842 -127.6511 1.0641 -12.8130 3.9898 2.2866 5.8902 -8.1767 1.0641 -12.8130 3.9898 -120.1659 15.7595 -0.0368 46.7879 5.5713 58.2080 -10.1251 3.2525 3.8603 9.6048 -5209.6956 -2843.6369 -514.2746 -384.6624 -385.7908 -522.4878 -149.0015 19.5977 -200.8460 -1504.5578 -1194.3236 -675.0106 -116.8958 -39.7009 -222.7546 0 -915.9466249 2.754E-9 1.193E-4 1.7000177,4.3791864,-6.0792041,0.7911348,-9.5261427,2.9662894 C01 [X(C19H14N2O1)] -1.4171876 0.4386548 1.0215744 @ 0.000183905 0.000055293 -0.000064359 -0.000240993 0.000195744 -0.000083621 -0.000001832 0.000147521 -0.000034662 0.000289111 -0.000063148 0.000085098 -0.000416167 -0.000069851 0.000046610 -0.000349672 -0.000015176 0.000005491 0.000254428 -0.000248506 -0.000054237 0.000081228 0.000002202 0.000016018 0.000227310 0.000287525 0.000018241 0.000260134 -0.000047692 -0.000063093 0.000239637 0.000075373 0.000105072 -0.000122325 0.000145510 0.000084850 -0.000111023 -0.000029931 0.000074817 0.000015604 -0.000140821 0.000020981 0.000176212 0.000043103 0.000008979 -0.000096171 -0.000030051 -0.000039845 -0.000177727 -0.000012068 0.000012595 -0.000153862 -0.000090240 -0.000137396 -0.000280090 -0.000123671 -0.000123687 0.000115944 0.000047994 0.000025795 0.000126668 0.000045640 0.000079184 -0.000111380 0.000014472 0.000183087 0.000099818 -0.000192848 -0.000111783 -0.000005317 -0.000124260 -0.000039800 0.000008116 0.000033863 -0.000023140 -0.000046750 -0.000020708 -0.000002039 -0.000039423 0.000058245 0.000007303 0.000054887 -0.000064851 -0.000041385 0.000034772 0.000059781 -0.000054876 -0.000058749 -0.000019845 0.000020749 -0.000045653 0.000041161 0.000050815 -0.000036252 -0.000005912 -0.000043468 -0.000072209 0.000014228 0.000035392 0.000069935 -0.000005091 -0.000051358 0.000017549 0.000022342 0.000048696 0.000110339 0.000014671 0.000038977 272.2160999999998 AuxInfo=1/0/N:14,15,16,17,9,10,12,13,18,19,20,21,11,22,5,6,7,8,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:36ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;s3s5;s3s6;s5;s6;s2;s7;s8;s9;s10;s12s14;s13s15;s11;s11;s18;s19;s1s20s21;s2;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000148949 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C19H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2160999999998 0 1 AuxInfo=1/0/N:14,15,16,17,9,10,12,13,18,19,20,21,11,22,5,6,7,8,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:36ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;s3s5;s3s6;s5;s6;s2;s7;s8;s9;s10;s12s14;s13s15;s11;s11;s18;s19;s1s20s21;s2;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10468.inp" -scrdir="/scratch/" chk=000148949-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 000148949 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000458 0.000126 0.035455 0.013406 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.636017e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1596.6099853270 248 584 248 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:14,15,16,17,9,10,12,13,18,19,20,21,11,22,5,6,7,8,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:36ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;s3s5;s3s6;s5;s6;s2;s7;s8;s9;s10;s12s14;s13s15;s11;s11;s18;s19;s1s20s21;s2;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.671551 0.000000 9.116965 4.308637 0.000000 6.655091 1.408457 2.901603 0.000000 7.805878 2.446843 2.492222 1.438271 0.000000 6.875762 2.496795 2.500672 1.436702 2.473068 0.000000 8.954169 3.769100 1.370753 2.487582 1.458096 2.820845 0.000000 8.172098 3.798526 1.371794 2.481673 2.810007 1.460949 2.344981 0.000000 8.095315 2.902065 3.767636 2.531525 1.438862 3.817890 2.487868 4.244057 0.000000 6.225397 2.998819 3.771688 2.537070 3.820382 1.439199 4.251366 2.489530 5.062977 0.000000 4.246575 1.425706 5.347285 2.552690 3.708891 3.215579 4.969256 4.619042 4.104324 3.192705 0.000000 10.167706 4.940751 2.403442 3.798696 2.495982 4.259899 1.439528 3.653070 2.839174 5.688133 6.182538 0.000000 8.720489 4.993360 2.399249 3.795487 4.250251 2.498982 3.649849 1.440277 5.683368 2.841409 5.605396 4.801697 0.000000 9.393315 4.293958 4.222089 3.798878 2.467153 4.938723 2.853747 5.046422 1.394312 6.277043 5.486661 2.449994 6.441154 0.000000 6.956265 4.390402 4.218532 3.800179 4.934661 2.465335 5.045657 2.851464 6.274029 1.393068 4.495374 6.438617 2.448744 7.395906 0.000000 10.367166 5.150819 3.685633 4.301037 2.863803 5.119454 2.464512 4.808515 2.455878 6.542814 6.398879 1.391592 6.068909 1.435928 7.467758 0.000000 8.191766 5.231050 3.681343 4.301211 5.113306 2.865707 4.806443 2.464385 6.540661 2.457939 5.561257 6.067444 1.390780 7.470822 1.436594 7.267156 0.000000 3.757103 2.449126 6.646062 3.781495 4.866523 4.460321 6.204273 5.903729 5.030678 4.218277 1.418944 7.358787 6.841799 6.380881 5.449230 7.437519 6.660876 0.000000 3.703799 2.493851 5.443185 3.088454 4.222897 3.370421 5.270537 4.619556 4.780352 3.212593 1.422559 6.516964 5.415693 6.096961 4.286544 6.867778 5.283392 2.446713 0.000000 2.483989 3.749012 7.780806 4.996580 6.121095 5.509707 7.423529 6.943578 6.286839 5.048044 2.460026 8.600940 7.744239 7.620116 6.109888 8.690611 7.398007 1.411390 2.827094 0.000000 2.405329 3.772910 6.773058 4.487285 5.618934 4.658399 6.657212 5.878177 6.089019 4.225832 2.456166 7.889331 6.503405 7.385908 5.080192 8.208117 6.168600 2.821885 1.406331 2.449439 0.000000 1.408482 4.264288 7.834836 5.280878 6.437060 5.589113 7.618233 6.930805 6.742262 5.046957 2.839613 8.834941 7.593619 8.065468 5.943107 9.034118 7.176391 2.445301 2.445103 1.415087 1.414546 0.000000 6.152740 1.022021 4.804458 2.063623 2.615616 3.323091 4.031464 4.505436 2.600127 3.908670 2.073852 5.000694 5.777216 3.928637 5.292911 4.964999 6.100884 2.624036 3.314733 4.002436 4.483454 4.759613 0.000000 7.434357 2.597942 4.678700 2.791403 2.204246 4.212987 3.487648 4.933406 1.096611 5.262510 3.613463 3.934229 6.360832 2.148254 6.578425 3.441962 7.054687 4.325829 4.430346 5.543145 5.628081 6.104376 2.057062 0.000000 5.376737 2.697629 4.676664 2.789025 4.208476 2.195157 4.933426 3.483055 5.251406 1.092762 2.542202 6.356741 3.933800 6.568460 2.151523 7.045345 3.445112 3.323998 2.735507 4.080843 3.598882 4.191074 3.569189 5.225711 0.000000 11.035078 5.889286 2.579039 4.650935 3.469731 4.851949 2.166223 3.946363 3.932988 6.234319 7.105927 1.094345 4.840455 3.458318 6.789560 2.180362 6.193310 8.324749 7.347453 9.550558 8.707385 9.721142 6.018483 5.027950 7.019132 0.000000 9.736700 5.930203 2.570966 4.645432 4.838419 3.472433 3.938207 2.166280 6.226906 3.935159 6.615731 4.837051 1.094340 6.790189 3.457701 6.192875 2.180143 7.883221 6.396053 8.802753 7.485808 8.624351 6.660427 7.019688 5.027547 4.627772 0.000000 9.781757 4.948852 5.316453 4.688933 3.459076 5.923393 3.948947 6.121947 2.161086 7.212047 6.049053 3.435997 7.526071 1.095615 8.387138 2.195140 8.529119 6.785572 6.716259 7.978693 7.924170 8.492427 4.425128 2.468235 7.404303 4.361280 7.884206 0.000000 6.784611 5.054777 5.312220 4.690952 5.919793 3.456389 6.120405 3.946576 7.208719 2.157931 4.925551 7.521566 3.434838 8.385435 1.095581 8.523643 2.195564 5.674342 4.668536 6.140819 5.203973 5.921837 5.947436 7.415253 2.473423 7.881181 4.361024 9.347627 0.000000 11.383078 6.219595 4.564005 5.396510 3.959280 6.186933 3.459149 5.776930 3.441143 7.614933 7.459258 2.162028 6.963017 2.194786 8.498025 1.095612 8.215074 8.465424 7.920058 9.712309 9.241541 10.063549 5.976728 4.333954 8.136491 2.526102 6.969398 2.519381 9.564079 0.000000 8.871515 6.303922 4.558585 5.396812 6.180325 3.961217 5.773465 3.459360 7.613251 3.442890 6.559400 6.960227 2.161550 8.501581 2.196302 8.214713 1.095711 7.610381 6.199365 8.256734 6.958625 7.958298 7.179518 8.146828 4.338601 6.967861 2.526454 9.570651 2.521132 9.121110 0.000000 4.650478 2.667937 6.915767 4.043685 4.998081 4.844354 6.371042 6.264940 5.014477 4.689984 2.181474 7.443917 7.266377 6.307964 5.948902 7.421546 7.142219 1.096500 3.442517 2.172695 3.918256 3.436636 2.467817 4.253327 3.812086 8.436176 8.292054 6.634943 6.191554 8.414464 8.109549 0.000000 4.570535 2.741047 4.695342 2.812891 3.815307 2.897115 4.641706 3.916826 4.547478 2.977789 2.184875 5.882356 4.681017 5.774847 3.935998 6.362010 4.690742 3.440947 1.094004 3.920949 2.166208 3.433292 3.654745 4.426442 2.887778 6.627146 5.586100 6.492905 4.484599 7.400473 5.605316 4.351233 0.000000 2.754809 4.622229 8.763489 5.934657 7.024091 6.481550 8.364361 7.932205 7.087335 5.971956 3.450224 9.509599 8.726810 8.390064 6.999837 9.526193 8.333383 2.174745 3.924862 1.097792 3.448223 2.188016 4.714476 6.266723 4.950920 10.482780 9.796584 8.664121 6.943223 10.525923 9.167018 2.494975 5.018705 0.000000 2.597197 4.669710 7.147046 5.179814 6.252842 5.182241 7.148473 6.240815 6.788748 4.723090 3.452858 8.362849 6.714032 8.024947 5.362016 8.751435 6.333055 3.915677 2.180593 3.433358 1.093924 2.166508 5.440227 6.411414 4.251239 9.107521 7.631942 8.588060 5.433580 9.762264 7.018821 5.012023 2.507964 4.343195 0.000000 0.989105 6.125409 9.813821 7.227242 8.376407 7.520758 9.592663 8.873456 8.580712 6.845606 4.723290 10.793287 9.456107 9.880429 7.609805 10.926578 8.905133 3.949973 4.429202 2.550512 3.246988 1.989437 6.487374 7.841262 5.914068 11.697362 10.496944 10.206772 7.389787 11.936332 9.591398 4.672875 5.379949 2.400299 3.569170 0.000000 C19H14N2O 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 0 272.2160999999998 AuxInfo=1/0/N:14,15,16,17,9,10,12,13,18,19,20,21,11,22,5,6,7,8,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:36ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;s3s5;s3s6;s5;s6;s2;s7;s8;s9;s10;s12s14;s13s15;s11;s11;s18;s19;s1s20s21;s2;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4374596 0.1900658 0.1412807 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= 12880 NPrTT= 66934 LenC2= 11246 LenP2D= 36394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.69D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 242 242 242 242 242 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -915.659854391445 -915.758735804743 -0.098881413298 -915.784137489677 -0.025401684934 -915.341829599182 0.442307890496 -915.906731601608 -0.564902002426 -915.941487824130 -0.034756222522 -915.946218626367 -0.004730802237 -915.946478632780 -0.000260006414 -915.946549125832 -0.000070493052 -915.946555891481 -0.000006765649 -915.946647881435 -0.000091989953 -915.946647959493 -0.000000078059 -915.946647953699 0.000000005794 -915.946648202243 -0.000000248544 -915.946648263915 -0.000000061672 -915.946648264878 -0.000000000963 -915.946648264913 -0.000000000035 -915.946648264942 -0.000000000029 -915.946648265 18 9.113147623780e+02 -5.323637039061e+03 1.899765643092e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408897. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 1.47D+03 2.94D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 3.75D+02 4.73D+00. 108 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.33D+00 9.01D-02. 108 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 1.11D-03 2.98D-03. 88 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.41D-07 3.04D-05. 14 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 3.78D-11 7.45D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 8.36D-15 5.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 537 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.547 -21.518 284.966 21.572 13.324 125.039 762.194 -38.439 630.049 76.522 57.418 249.224 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3449.300S 2017-07-22T15:01:52.000+02:00 -18.79718 -14.03884 -13.98412 -9.97247 -9.96648 -9.95782 -9.94012 -9.93923 -9.92445 -9.92263 -9.92080 -9.92000 -9.91603 -9.91457 -9.91332 -9.91254 -9.91155 -9.90882 -9.90836 -9.90723 -9.90441 -9.90163 -0.97393 -0.88494 -0.85668 -0.78390 -0.77722 -0.75953 -0.72400 -0.69137 -0.68714 -0.67897 -0.67248 -0.65244 -0.60229 -0.57996 -0.57583 -0.56132 -0.53982 -0.53521 -0.50545 -0.50123 -0.49500 -0.47639 -0.46804 -0.42931 -0.42604 -0.41835 -0.41175 -0.40684 -0.40088 -0.38988 -0.38652 -0.38162 -0.37475 -0.37181 -0.36410 -0.36321 -0.33952 -0.33587 -0.32737 -0.32595 -0.31533 -0.30832 -0.30463 -0.30381 -0.29121 -0.28081 -0.24417 -0.23904 -0.23137 -0.22572 -0.19924 -0.19503 -0.17040 -0.09951 -0.05229 -0.04765 -0.03372 -0.02747 -0.00260 0.01398 0.02599 0.05010 0.07946 0.09193 0.09675 0.10263 0.10854 0.12697 0.13289 0.13588 0.13642 0.13788 0.14018 0.14336 0.15006 0.15585 0.16237 0.16724 0.16862 0.18092 0.19298 0.20061 0.20836 0.22013 0.22589 0.22806 0.23475 0.24301 0.24720 0.25286 0.25648 0.26853 0.27369 0.27723 0.28267 0.28408 0.29087 0.30111 0.30741 0.31245 0.31544 0.32307 0.33111 0.33605 0.34003 0.34137 0.34387 0.35600 0.35727 0.36224 0.36561 0.36745 0.37110 0.37526 0.37838 0.38200 0.38224 0.38717 0.38863 0.39202 0.40049 0.40935 0.41023 0.41438 0.42267 0.43159 0.43392 0.43810 0.44476 0.44769 0.45629 0.46620 0.47564 0.48257 0.49786 0.50609 0.51082 0.51941 0.53542 0.54707 0.55913 0.56145 0.57767 0.59856 0.60428 0.61262 0.61680 0.62348 0.62701 0.63250 0.64399 0.65349 0.65621 0.66367 0.68577 0.69371 0.70151 0.70710 0.71492 0.72408 0.74279 0.75780 0.79971 0.80236 0.83560 0.84710 0.88073 0.89975 0.90254 0.93109 0.93197 0.93574 0.94513 0.95468 0.95929 0.97255 0.97976 0.99216 1.00807 1.01475 1.02416 1.03853 1.04697 1.06142 1.10025 1.12812 1.14351 1.14939 1.16205 1.16635 1.20498 1.20966 1.23434 1.24846 1.25368 1.30667 1.33470 1.38093 1.46088 1.47285 1.50475 1.51604 1.55688 1.72527 22.25479 22.31343 22.45004 22.50796 22.51940 22.56287 22.56693 22.57520 22.60245 22.61740 22.63675 22.67787 22.68102 22.69110 22.70871 22.75726 22.76272 22.77653 22.79588 31.55082 31.58955 41.51563 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 O N N 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 -0.433249 -0.510371 -0.043383 0.244517 0.228828 0.230331 -0.092947 -0.110308 -0.377682 -0.327309 0.426939 -0.310099 -0.312357 -0.268204 -0.268949 -0.235476 -0.239084 -0.427742 -0.307992 -0.359155 -0.345968 0.274030 0.301801 0.212749 0.265776 0.265532 0.264555 0.227516 0.229572 0.231635 0.231004 0.236052 0.270905 0.221025 0.254588 0.352923 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 O N N C C C C C C C C C C C C C C C C C C C -0.080325 -0.208571 -0.043383 0.244517 0.228828 0.230331 -0.092947 -0.110308 -0.164933 -0.061533 0.426939 -0.044567 -0.047801 -0.040689 -0.039377 -0.003842 -0.008081 -0.191690 -0.037087 -0.138130 -0.091380 0.274030 0.00000 -1.20001604e+00 -1.01972516e+00 -8.74643751e-01 3.63546564e+02 -2.15183808e+01 2.84965716e+02 2.15719766e+01 1.33244502e+01 1.25039326e+02 -3.7058 -0.0004 0.0006 0.0008 4.3784 6.1512 32.6155 39.8971 50.5042 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.6039 39.8722 50.5014 84.9598 112.3398 131.9632 162.0830 198.7578 242.5393 264.0211 287.4842 315.6498 331.8496 347.5565 391.3053 395.1228 406.0152 410.5499 434.7870 473.6013 482.8531 494.4403 507.1321 513.8475 539.9778 582.8075 592.0895 616.8093 634.1947 637.3744 652.2221 693.8930 709.8003 745.8861 750.6631 768.6615 772.7528 795.1553 798.4211 820.1116 827.8840 856.0786 866.0658 871.1885 878.4414 910.9172 930.6145 954.8374 957.6137 967.7281 992.6163 993.6685 997.0584 1020.0772 1023.0728 1085.4131 1105.7716 1109.3025 1141.6361 1150.2613 1160.7028 1177.6259 1183.4708 1222.9409 1238.7807 1250.5339 1269.8813 1278.9754 1285.1511 1311.2092 1351.3814 1371.5562 1384.7279 1398.5511 1422.1236 1433.2924 1441.5220 1452.0700 1472.6384 1489.8696 1505.0139 1524.5553 1551.0300 1552.8191 1599.6227 1610.2876 1629.1203 1630.4971 3113.5496 3114.5320 3130.7828 3134.8776 3138.2082 3146.9701 3152.9141 3154.1873 3166.3650 3169.8791 3175.0033 3175.7308 3524.7478 3585.7455 5.8061 4.6561 4.3693 5.0213 4.0245 5.4378 5.2082 5.3151 4.8127 4.9146 5.5180 6.2773 1.1132 3.9980 3.9724 6.1862 3.5928 3.0211 4.4575 2.5981 2.4599 2.3904 3.1807 2.9005 5.8166 3.7782 6.6429 5.5931 5.8359 5.9552 5.8059 4.4885 4.2709 3.3603 2.8663 1.5060 1.6576 1.6308 2.4016 4.0665 1.6906 5.8223 2.0780 1.9633 2.7387 1.3951 5.4961 1.3338 1.3631 1.3538 1.3267 1.3254 2.7645 2.2976 2.0286 3.8872 1.4725 2.0064 1.3533 1.3323 1.1834 1.0995 1.2010 1.4316 2.0283 2.9038 3.1210 3.2598 1.7457 1.5700 2.3241 2.5021 4.8157 3.4070 3.4187 4.8946 2.6124 3.0551 2.3494 2.9062 3.0004 6.4073 7.3127 4.0959 5.5443 5.6492 6.4085 6.4871 1.0876 1.0865 1.0859 1.0886 1.0965 1.0900 1.0945 1.0884 1.0957 1.0993 1.0978 1.0972 1.0746 1.0661 0.0036 0.0044 0.0066 0.0214 0.0299 0.0558 0.0806 0.1237 0.1668 0.2018 0.2687 0.3685 0.0722 0.2845 0.3584 0.5690 0.3490 0.3000 0.4965 0.3433 0.3379 0.3443 0.4820 0.4512 0.9992 0.7561 1.3721 1.2537 1.3830 1.4254 1.4552 1.2733 1.2678 1.1015 0.9516 0.5243 0.5832 0.6075 0.9020 1.6115 0.6827 2.5140 0.9183 0.8779 1.2451 0.6820 2.8044 0.7165 0.7365 0.7470 0.7702 0.7711 1.6192 1.4086 1.2510 2.6982 1.0608 1.4547 1.0392 1.0386 0.9394 0.8984 0.9911 1.2615 1.8339 2.6755 2.9653 3.1417 1.6988 1.5903 2.5007 2.7732 5.4405 3.9262 4.0736 5.9243 3.1984 3.7954 3.0019 3.8007 4.0042 8.7743 10.3650 5.8188 8.3585 8.6306 10.0210 10.1610 6.2117 6.2096 6.2713 6.3033 6.3625 6.3598 6.4107 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