Gaussian 09 GINC-KIMIK2072 CBGUSER 000206768 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 316.2288999999998 0 1 AuxInfo=1/0/N:15,24,25,21,22,23,17,18,19,20,13,14,11,16,12,10,8,9,7,6,5,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1,25.1/rA:43O1O1NN2NNC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3s6;s7;s4s5s8;s3;s1s8;s5;s10;s10;s11;s2s6;s13;s14;s12;s12;s17s18;s19;s20;s16;s22s23;s5;s6;s13;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12313.inp" -scrdir="/scratch/" chk=000206768.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000206768 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 16 16 14 14 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 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 3 4 5 5 5 6 6 6 7 8 8 10 10 11 12 12 13 13 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 24 25 11 16 4 7 10 9 9 12 26 7 16 27 8 9 11 13 14 15 19 20 17 28 18 29 30 31 32 24 21 33 21 34 22 35 23 36 37 25 38 25 39 40 41 42 43 1.2116 1.2106 1.3812 1.4105 1.4418 1.3734 1.3968 1.4254 1.0221 1.4126 1.4244 1.0226 1.3995 1.4464 1.4793 1.4055 1.4053 1.496 1.4141 1.4057 1.3961 1.0929 1.3967 1.0893 1.1104 1.0954 1.0968 1.4979 1.3992 1.0905 1.3988 1.09 1.394 1.0864 1.3958 1.0917 1.0891 1.3989 1.0898 1.3982 1.0902 1.1018 1.1047 1.0974 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 3 9 9 12 7 7 16 3 3 6 7 7 9 4 4 5 3 3 13 1 1 8 5 5 19 10 10 17 10 10 18 11 11 11 30 30 31 2 2 6 13 13 21 14 14 21 12 12 22 12 12 23 17 17 18 19 19 25 20 20 25 16 16 16 40 40 41 22 22 23 3 3 3 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 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 24 24 24 24 24 24 25 25 25 7 10 10 9 12 26 26 16 27 27 6 8 8 9 11 11 5 8 8 13 14 14 8 15 15 19 20 20 17 28 28 18 29 29 30 31 32 31 32 32 6 24 24 21 33 33 21 34 34 22 35 35 23 36 36 18 37 37 25 38 38 25 39 39 40 41 42 41 42 42 23 43 43 111.0178 119.734 128.9563 106.1186 126.6891 115.3471 116.6849 122.8585 116.1668 120.6734 122.6522 106.8273 130.52 105.7761 126.3901 127.8299 126.1126 110.1632 123.7196 119.6309 119.223 121.1435 121.8018 122.9256 115.2578 116.3836 123.3559 120.2067 118.9614 120.1936 120.8393 118.8858 120.8197 120.272 108.1929 113.8485 112.2143 105.9958 106.9953 109.1778 121.2014 125.362 113.4273 120.437 119.5679 119.9951 120.4986 119.5665 119.9317 119.4131 120.8531 119.7336 119.2548 121.176 119.569 120.061 119.9533 119.9837 120.6306 119.5068 119.8625 120.9185 119.2584 119.8231 111.681 109.8484 113.6257 106.394 107.9467 106.9876 119.576 120.1892 120.2348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 4 4 10 10 4 4 7 7 3 3 12 12 26 26 9 9 26 26 16 16 27 27 7 7 27 27 3 3 6 6 7 7 11 11 7 7 9 9 3 3 14 14 3 3 13 13 1 1 1 8 8 8 5 5 20 20 5 5 19 19 10 10 28 28 10 10 29 29 2 2 2 6 6 6 13 13 33 33 14 14 34 34 12 12 35 35 12 12 36 36 19 19 38 38 20 20 39 39 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 4 4 7 7 7 7 10 10 10 10 9 9 9 9 9 9 12 12 12 12 7 7 7 7 16 16 16 16 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 24 24 24 24 24 24 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 9 9 6 8 6 8 13 14 13 14 5 8 4 8 4 8 19 20 19 20 3 8 3 8 2 24 2 24 9 11 9 11 4 5 4 5 1 15 1 15 17 28 17 28 18 29 18 29 30 31 32 30 31 32 22 35 22 35 23 36 23 36 21 33 21 33 21 34 21 34 40 41 42 40 41 42 18 37 18 37 17 37 17 37 25 38 25 38 25 39 25 39 23 43 23 43 22 43 22 43 3.2409 177.5797 177.3561 -2.8607 3.6803 -176.5365 -37.4165 142.0117 135.7828 -44.789 178.3895 -2.3722 -1.7809 179.0788 164.7847 -14.3557 164.2555 -18.4124 -2.1531 175.1789 136.5546 -43.1724 -49.7198 130.5532 -8.0048 173.0484 178.5438 -0.4031 1.284 -179.3968 -178.9561 0.3631 0.6709 179.9311 -178.6352 0.625 -65.8269 112.8077 113.3436 -68.0218 -179.6383 1.2286 0.9448 -178.1884 179.3141 -2.4096 -1.2666 177.0097 98.6212 -143.835 -19.1897 -79.9963 37.5476 162.1928 177.3921 -2.7756 -0.0294 179.8029 -177.33 2.5124 -0.0956 179.7468 0.0585 -179.8782 179.1859 -0.7509 0.5902 179.9442 -177.6958 1.6582 111.8658 -5.9365 -125.7339 -69.2388 172.9588 53.1614 -0.7206 179.7947 179.2159 -0.2688 0.39 179.8745 -178.9617 0.5229 0.1405 -179.9993 -179.6938 0.1665 0.1123 -179.9813 -179.7326 0.1737 -0.125 179.8637 -179.9847 0.0039 -0.0032 -179.9919 -179.9091 0.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 89832 LenC2= 14629 LenP2D= 45380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 8.18D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00176 0.00259 0.00807 0.01132 0.01224 0.01367 0.01465 0.01593 0.01726 0.01739 0.01783 0.01829 0.01924 0.01984 0.02045 0.02058 0.02080 0.02095 0.02104 0.02106 0.02110 0.02112 0.02120 0.02124 0.02129 0.02140 0.02141 0.02155 0.02410 0.02528 0.03092 0.03402 0.03809 0.04168 0.05520 0.06925 0.07243 0.07373 0.07483 0.14430 0.15185 0.15489 0.15809 0.15952 0.15985 0.15997 0.15997 0.16000 0.16001 0.16003 0.16003 0.16006 0.16029 0.16099 0.16163 0.16448 0.16706 0.20049 0.21926 0.21953 0.22008 0.22035 0.22430 0.23230 0.23547 0.23981 0.24306 0.24478 0.24745 0.25151 0.25592 0.25910 0.27075 0.29223 0.32264 0.32463 0.32792 0.33122 0.33473 0.33628 0.33997 0.34361 0.34377 0.34494 0.34759 0.34766 0.34798 0.34826 0.34865 0.34925 0.35207 0.35222 0.35387 0.36235 0.36792 0.39392 0.40468 0.40829 0.41261 0.41550 0.41742 0.41796 0.42867 0.43420 0.44400 0.44456 0.45110 0.45183 0.45474 0.45712 0.45919 0.45997 0.46202 0.46337 0.46660 0.49241 0.50723 0.55035 0.63167 0.82372 0.91126 0.96319 RFO step: Lambda=-4.91853503D-08. 1 2 0.00129256 0.00000080 0.00000039 0.00000007 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 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 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 2.43830 2.38303 2.69129 2.60092 2.73726 2.57694 2.62129 2.68277 1.92578 2.64899 2.67053 1.97438 2.70670 2.74796 2.75222 2.67949 2.66605 2.88031 2.69131 2.68637 2.66357 2.06622 2.67104 2.06590 2.08004 2.09178 2.09455 2.87791 2.67448 2.07004 2.66973 2.07001 2.66075 2.07597 2.66829 2.06168 2.07017 2.67466 2.07062 2.67033 2.07124 2.08741 2.07808 2.08937 2.06920 1.94384 2.01219 2.30484 1.83452 2.26203 2.01644 2.00462 2.23965 1.89010 1.99829 2.26190 1.87789 2.13937 1.82297 2.14063 2.31656 2.13675 1.94505 2.20135 2.04049 2.13362 2.10869 2.10768 2.06810 2.10717 2.03987 2.15928 2.08403 2.08570 2.08384 2.11361 2.07720 2.09291 2.11298 1.89643 1.94959 1.93497 1.89653 1.88150 1.90319 2.16520 2.14827 1.96970 2.09919 2.08590 2.09810 2.10837 2.07774 2.09696 2.10259 2.09129 2.08930 2.08278 2.08587 2.11450 2.08690 2.09727 2.09898 2.10027 2.08490 2.09802 2.11899 2.07317 2.09102 1.95601 1.90183 1.91511 1.91345 1.88175 1.89475 2.07770 2.10106 2.10442 -0.00949 2.93440 3.07092 0.02541 0.17087 -2.87464 -0.73699 2.37486 2.15568 -1.01565 3.13948 -0.01033 0.02456 -3.10756 -3.10138 0.04968 3.11679 -0.02944 -0.04037 3.09660 1.08617 -2.16415 -2.66846 0.36441 -0.15208 2.99395 -2.64981 0.49623 -0.02970 3.03810 -3.08346 -0.01566 0.02510 -3.12507 -3.03188 0.10113 -0.13701 3.02845 2.90723 -0.21049 3.13516 0.00273 0.02285 -3.10958 -3.13902 -0.01218 -0.02831 3.09853 0.15653 2.24852 -1.90813 -3.00840 -0.91641 1.21012 3.13850 -0.00315 0.00133 -3.14032 -3.13854 -0.00570 -0.00169 3.13115 -0.00324 3.13747 3.12903 -0.01344 0.01445 3.13983 -3.11221 0.01316 2.44154 0.32069 -1.75170 -0.70445 -2.82529 1.38550 -0.01035 3.14109 3.13214 0.00039 0.00470 3.13644 -3.12049 0.01124 0.00031 3.14146 -3.14122 -0.00008 0.00043 3.13886 -3.13226 0.00617 -0.00157 -3.14130 3.14047 0.00074 0.00121 3.14093 -3.13720 0.00253 -0.00004 0.00000 -0.00007 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00000 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00006 0.00000 0.00006 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 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-0.00016 -0.00026 0.00005 -0.00005 0.00054 0.00067 0.00061 0.00041 0.00054 0.00048 -0.00002 -0.00003 0.00004 0.00002 0.00002 -0.00002 -0.00003 -0.00008 0.00003 0.00003 0.00005 0.00006 0.00000 0.00002 0.00010 0.00013 0.00037 0.00034 0.00045 0.00024 0.00021 0.00032 0.00002 -0.00005 0.00001 -0.00005 -0.00003 0.00004 -0.00006 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00006 0.00003 0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00004 0.00001 0.00004 -0.00001 -0.00017 0.00003 -0.00003 -0.00001 -0.00002 0.00004 -0.00002 -0.00003 0.00001 0.00004 0.00007 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00004 0.00001 0.00000 0.00003 -0.00002 0.00013 0.00006 0.00009 -0.00001 -0.00008 0.00056 -0.00008 -0.00015 0.00016 -0.00005 -0.00014 -0.00001 0.00005 -0.00006 -0.00002 -0.00003 0.00005 0.00003 -0.00003 0.00000 -0.00005 -0.00005 0.00009 -0.00005 0.00006 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00009 -0.00009 0.00003 0.00003 0.00000 0.00004 -0.00001 -0.00009 0.00016 -0.00014 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00001 -0.00010 0.00002 0.00006 -0.00014 0.00000 0.00000 0.00000 -0.00006 0.00058 -0.00024 0.00007 -0.00101 -0.00070 0.00110 0.00115 0.00189 0.00194 0.00016 0.00003 0.00042 0.00057 0.00045 0.00060 -0.00043 -0.00048 -0.00045 -0.00051 -0.00018 -0.00052 0.00031 -0.00003 0.00016 0.00027 -0.00039 -0.00028 -0.00004 -0.00035 0.00022 -0.00008 0.00001 -0.00013 0.00035 0.00021 0.00001 0.00005 -0.00039 -0.00034 -0.00002 -0.00002 -0.00007 -0.00007 -0.00001 0.00011 0.00004 0.00016 0.00008 0.00016 0.00007 0.00003 0.00012 0.00002 -0.00003 -0.00007 0.00002 -0.00002 0.00002 -0.00001 -0.00004 -0.00006 0.00004 0.00001 0.00004 0.00001 0.00002 0.00005 -0.00011 -0.00007 0.00133 0.00120 0.00144 0.00122 0.00109 0.00133 0.00001 -0.00004 0.00004 -0.00001 -0.00004 0.00001 -0.00008 -0.00003 0.00000 -0.00001 0.00005 0.00003 0.00003 -0.00001 0.00005 0.00002 -0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00003 0.00003 0.00000 2.43834 2.38302 2.69111 2.60095 2.73723 2.57693 2.62127 2.68281 1.92577 2.64896 2.67054 1.97442 2.70678 2.74798 2.75223 2.67948 2.66605 2.88029 2.69132 2.68637 2.66359 2.06620 2.67103 2.06590 2.08003 2.09178 2.09456 2.87792 2.67447 2.07004 2.66976 2.07001 2.66075 2.07598 2.66831 2.06167 2.07018 2.67467 2.07062 2.67033 2.07124 2.08736 2.07813 2.08938 2.06921 1.94387 2.01217 2.30497 1.83458 2.26212 2.01643 2.00454 2.24021 1.89002 1.99814 2.26206 1.87784 2.13923 1.82296 2.14067 2.31650 2.13673 1.94502 2.20140 2.04051 2.13359 2.10870 2.10763 2.06805 2.10726 2.03982 2.15934 2.08402 2.08569 2.08384 2.11362 2.07721 2.09299 2.11289 1.89646 1.94962 1.93497 1.89657 1.88149 1.90310 2.16536 2.14813 1.96969 2.09920 2.08589 2.09809 2.10837 2.07776 2.09695 2.10261 2.09128 2.08930 2.08279 2.08586 2.11450 2.08689 2.09728 2.09898 2.10026 2.08490 2.09802 2.11900 2.07317 2.09101 1.95618 1.90183 1.91501 1.91347 1.88180 1.89461 2.07770 2.10106 2.10442 -0.00955 2.93498 3.07068 0.02548 0.16986 -2.87534 -0.73589 2.37601 2.15757 -1.01371 3.13964 -0.01030 0.02498 -3.10699 -3.10094 0.05027 3.11636 -0.02992 -0.04082 3.09609 1.08600 -2.16467 -2.66814 0.36437 -0.15192 2.99422 -2.65020 0.49595 -0.02974 3.03775 -3.08323 -0.01574 0.02511 -3.12520 -3.03153 0.10135 -0.13700 3.02850 2.90684 -0.21084 3.13514 0.00270 0.02278 -3.10965 -3.13903 -0.01207 -0.02827 3.09869 0.15661 2.24868 -1.90806 -3.00837 -0.91629 1.21015 3.13847 -0.00322 0.00135 -3.14034 -3.13852 -0.00571 -0.00172 3.13109 -0.00319 3.13748 3.12908 -0.01343 0.01447 3.13988 -3.11232 0.01309 2.44286 0.32189 -1.75026 -0.70323 -2.82420 1.38683 -0.01034 3.14105 3.13218 0.00038 0.00466 3.13645 -3.12057 0.01122 0.00031 3.14145 -3.14118 -0.00005 0.00046 3.13886 -3.13221 0.00619 -0.00158 -3.14128 3.14048 0.00077 0.00120 3.14090 -3.13717 0.00253 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000012 0.005034 0.001293 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.797753e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 3 4 5 5 5 6 6 6 7 8 8 10 10 11 12 12 13 13 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 24 25 11 16 4 7 10 9 9 12 26 7 16 27 8 9 11 13 14 15 19 20 17 28 18 29 30 31 32 24 21 33 21 34 22 35 23 36 37 25 38 25 39 40 41 42 43 1.2903 1.261 1.4242 1.3763 1.4485 1.3637 1.3871 1.4197 1.0191 1.4018 1.4132 1.0448 1.4323 1.4542 1.4564 1.4179 1.4108 1.5242 1.4242 1.4216 1.4095 1.0934 1.4135 1.0932 1.1007 1.1069 1.1084 1.5229 1.4153 1.0954 1.4128 1.0954 1.408 1.0986 1.412 1.091 1.0955 1.4154 1.0957 1.4131 1.0961 1.1046 1.0997 1.1056 1.095 -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 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 4 4 7 3 9 9 12 7 7 16 3 3 6 7 7 9 4 4 5 3 3 13 1 1 8 5 5 19 10 10 17 10 10 18 11 11 11 30 30 31 2 2 6 13 13 21 14 14 21 12 12 22 12 12 23 17 17 18 19 19 25 20 20 25 16 16 16 40 40 41 22 22 23 3 3 3 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 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 24 24 24 24 24 24 25 25 25 7 10 10 9 12 26 26 16 27 27 6 8 8 9 11 11 5 8 8 13 14 14 8 15 15 19 20 20 17 28 28 18 29 29 30 31 32 31 32 32 6 24 24 21 33 33 21 34 34 22 35 35 23 36 36 18 37 37 25 38 38 25 39 39 40 41 42 41 42 42 23 43 43 111.3738 115.2899 132.0575 105.1103 129.6048 115.5337 114.8561 128.3225 108.2947 114.4936 129.5971 107.5953 122.577 104.4484 122.6489 132.7294 122.4269 111.4432 126.128 116.9112 122.2473 120.8192 120.7611 118.4932 120.732 116.8759 123.7175 119.4061 119.5017 119.3953 121.1009 119.0147 119.9147 121.065 108.6572 111.7034 110.8655 108.6633 107.8018 109.045 124.057 123.0868 112.8558 120.2745 119.5131 120.2125 120.8007 119.0458 120.147 120.4697 119.8221 119.7082 119.3348 119.5113 121.152 119.5705 120.1646 120.2625 120.3364 119.4557 120.2079 121.4093 118.784 119.8064 112.0713 108.9671 109.7275 109.6326 107.8163 108.5613 119.0436 120.3818 120.5745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-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 7 10 4 4 10 10 4 4 7 7 3 3 12 12 26 26 9 9 26 26 16 16 27 27 7 7 27 27 3 3 6 6 7 7 11 11 7 7 9 9 3 3 14 14 3 3 13 13 1 1 1 8 8 8 5 5 20 20 5 5 19 19 10 10 28 28 10 10 29 29 2 2 2 6 6 6 13 13 33 33 14 14 34 34 12 12 35 35 12 12 36 36 19 19 38 38 20 20 39 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 4 4 7 7 7 7 10 10 10 10 9 9 9 9 9 9 12 12 12 12 7 7 7 7 16 16 16 16 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 24 24 24 24 24 24 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 9 9 6 8 6 8 13 14 13 14 5 8 4 8 4 8 19 20 19 20 3 8 3 8 2 24 2 24 9 11 9 11 4 5 4 5 1 15 1 15 17 28 17 28 18 29 18 29 30 31 32 30 31 32 22 35 22 35 23 36 23 36 21 33 21 33 21 34 21 34 40 41 42 40 41 42 18 37 18 37 17 37 17 37 25 38 25 38 25 39 25 39 23 43 23 43 22 43 22 -0.5436 168.1286 175.951 1.4559 9.7902 -164.705 -42.2265 136.0697 123.5114 -58.1923 179.8788 -0.5919 1.4074 -178.0502 -177.6963 2.8462 178.5786 -1.6868 -2.3128 177.4218 62.2331 -123.9967 -152.8914 20.8789 -8.7138 171.5409 -151.8228 28.4319 -1.7014 174.0704 -176.669 -0.8972 1.4384 -179.0535 -173.7137 5.7944 -7.8501 173.5174 166.5722 -12.0603 179.6314 0.1563 1.3093 -178.1658 -179.8528 -0.6981 -1.6219 177.5328 8.9685 128.8308 -109.3279 -172.3686 -52.5063 69.335 179.823 -0.1803 0.0764 -179.9269 -179.825 -0.3266 -0.0967 179.4016 -0.1855 179.7637 179.2805 -0.7703 0.8281 179.8987 -178.3166 0.754 139.8897 18.3744 -100.3649 -40.3621 -161.8775 79.3833 -0.5928 179.9713 179.4583 0.0224 0.2692 179.7045 -178.7912 0.6441 0.0178 179.9924 -179.9789 -0.0043 0.0244 179.8436 -179.4655 0.3537 -0.09 -179.9831 179.9356 0.0425 0.0691 179.962 -179.7482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.2288999999998 AuxInfo=1/0/N:15,24,25,21,22,23,17,18,19,20,13,14,11,16,12,10,8,9,7,6,5,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1,25.1/rA:43O1O1NN2NNC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3s6;s7;s4s5s8;s3;s1s8;s5;s10;s10;s11;s2s6;s13;s14;s12;s12;s17s18;s19;s20;s16;s22s23;s5;s6;s13;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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0.20181 0.18258 1.17453 0.81410 0.79696 0.21782 0.91323 0.79150 0.79010 0.04306 0.11198 0.09994 1.17439 0.81412 0.75694 0.51491 0.87263 0.91245 0.83490 0.03654 0.11339 0.17197 1.17438 0.81412 0.75584 0.51687 0.88846 0.89468 0.83893 0.17686 -0.01726 0.16987 1.17430 0.81411 0.74668 0.53953 0.91166 0.92173 0.81403 0.08574 0.22160 0.25448 1.17430 0.81407 0.75117 0.53103 0.96120 0.89461 0.79297 0.11635 0.08104 0.23330 1.17438 0.81415 0.75589 0.52326 0.87930 0.91429 0.82817 0.10147 0.13524 0.12157 1.17439 0.81413 0.75715 0.49877 0.93132 0.91226 0.77679 0.10246 0.00910 0.22342 1.17439 0.81409 0.75538 0.52260 0.91833 0.92835 0.77239 -0.04483 0.16350 0.23114 1.17414 0.81430 0.72476 0.71778 0.87559 0.93904 0.94548 0.14880 0.22224 0.24775 1.17436 0.81417 0.75243 0.51410 0.93042 0.90745 0.79313 0.11518 0.04266 0.22274 0.49645 0.18720 0.49125 0.18037 0.51032 0.21041 0.51519 0.21324 0.49364 0.20304 0.51056 0.25000 0.50878 0.24637 0.51732 0.24555 0.51807 0.24743 0.52066 0.25078 0.50907 0.19559 0.51818 0.24487 0.51938 0.25462 0.51910 0.25425 0.50399 0.23691 0.50308 0.23284 0.50800 0.25275 0.52009 0.24969 -3.3977 2.1562 0.3446 4.0389 -115.0308 -142.4256 -152.7993 -10.1143 1.1999 3.0323 21.7210 -5.6737 -16.0474 -10.1143 1.1999 3.0323 -51.4120 92.0635 29.5506 16.4097 -13.1970 15.5237 -0.0321 15.3164 5.7495 -1.1914 -7403.4065 -4604.0437 -537.0239 97.5531 -56.2918 -212.9908 9.5833 -243.9123 -147.6183 -1903.1935 -1563.8886 -927.5863 -164.2343 -98.7304 -37.0115 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2288999999998 AuxInfo=1/0/N:15,24,25,21,22,23,17,18,19,20,13,14,11,16,12,10,8,9,7,6,5,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1,25.1/rA:43O1O1NN2NNC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3s6;s7;s4s5s8;s3;s1s8;s5;s10;s10;s11;s2s6;s13;s14;s12;s12;s17s18;s19;s20;s16;s22s23;s5;s6;s13;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.622175 0.000000 4.219484 3.409788 0.000000 4.673208 4.655458 1.424168 0.000000 4.524855 6.279801 3.553161 2.410867 0.000000 2.689313 2.362908 2.513725 3.682550 4.934877 0.000000 2.895035 2.993562 1.376349 2.313299 3.633216 1.401786 0.000000 2.389195 4.168681 2.266662 2.328949 2.533222 2.485700 1.432325 0.000000 3.781951 4.980894 2.213670 1.363658 1.387124 3.633385 2.281556 1.454158 0.000000 5.426442 3.592516 1.448497 2.426713 4.795702 3.245360 2.581368 3.685081 3.546206 0.000000 1.290293 4.821478 3.655675 3.755528 3.262490 2.973211 2.534461 1.456410 2.666417 5.023971 0.000000 5.938905 7.345937 4.398366 3.024035 1.419662 6.171939 4.806267 3.881126 2.539744 5.403078 4.679464 0.000000 6.311926 4.976785 2.442916 2.851025 5.102324 4.367482 3.625364 4.488290 4.058762 1.417924 5.830720 5.440747 0.000000 6.048749 2.970998 2.503859 3.631685 5.969591 3.523326 3.307170 4.604152 4.681137 1.410811 5.836776 6.613676 2.459807 0.000000 2.421657 6.201075 4.845628 4.560467 3.175730 4.490962 3.919066 2.590962 3.240626 6.268418 1.524193 4.463900 6.956214 7.173779 0.000000 3.659629 1.261047 3.348820 4.633025 6.054995 1.413185 2.533547 3.671598 4.744784 3.737575 4.092341 7.250664 5.019984 3.455803 5.554596 0.000000 7.570125 5.695641 3.741921 4.211961 6.470513 5.420660 4.884579 5.860801 5.458740 2.442452 7.182363 6.692310 1.409498 2.835009 8.350289 5.853026 0.000000 7.352212 4.071626 3.780188 4.772138 7.171702 4.768016 4.653113 5.949197 5.933982 2.433652 7.186940 7.672856 2.823103 1.413452 8.531894 4.588229 2.443834 0.000000 6.712218 8.603074 5.772342 4.428171 2.423163 7.356649 6.040106 4.941193 3.762933 6.819806 5.438655 1.424179 6.825089 8.029823 4.829639 8.461550 8.057151 9.096751 0.000000 6.820503 7.440984 4.334903 2.923054 2.505360 6.518668 5.119163 4.549060 3.095313 5.001662 5.624479 1.421567 4.814646 6.183862 5.680415 7.502893 5.899389 7.057033 2.457082 0.000000 8.030301 5.328091 4.268585 5.014021 7.394532 5.590771 5.307811 6.484878 6.265624 2.821280 7.778198 7.716549 2.449701 2.457386 9.057595 5.676360 1.415273 1.412761 9.118451 6.944541 0.000000 8.106996 9.753021 6.821916 5.416294 3.725288 8.614460 7.259970 6.257631 4.983948 7.710927 6.834132 2.458541 7.549686 8.915690 6.228937 9.693662 8.656402 9.866381 1.408006 2.836249 9.760278 0.000000 8.195479 8.753068 5.665158 4.280072 3.772891 7.915878 6.518325 5.953072 4.501054 6.172799 6.980279 2.445679 5.808809 7.309828 6.902584 8.875707 6.709375 8.039276 2.812607 1.411998 7.783648 2.437620 0.000000 4.006908 2.450785 4.756136 6.035633 7.280587 2.447090 3.806763 4.780179 6.018306 5.074589 4.826261 8.551884 6.249106 4.713662 6.241988 1.522924 6.970719 5.640576 9.698634 8.900218 6.707881 10.982271 10.289972 0.000000 8.775593 9.830586 6.787454 5.367151 4.262729 8.870814 7.475773 6.696291 5.293474 7.442330 7.515141 2.845059 7.119193 8.609059 7.152028 9.888802 8.066928 9.403270 2.449253 2.463774 9.170135 1.415371 1.413077 11.260142 0.000000 4.217320 6.650103 4.249112 3.290439 1.019080 5.181749 4.023934 2.696329 2.044816 5.586825 2.940147 2.066451 5.978115 6.713960 2.419175 6.317034 7.368570 7.975177 2.516078 3.375233 8.267374 3.921380 4.511825 7.415770 4.745200 0.000000 1.854205 3.203472 3.283024 4.247210 5.054230 1.044797 1.994011 2.541313 3.894191 4.148475 2.500924 6.384514 5.137394 4.540530 3.990479 2.076770 6.233084 5.751263 7.444600 6.919826 6.499137 8.765517 8.327453 2.543602 9.166503 5.113409 0.000000 6.202325 5.664553 2.632125 2.571219 4.503764 4.674073 3.743792 4.285840 3.652150 2.174383 5.591913 4.727029 1.093394 3.442542 6.557392 5.566143 2.185025 3.916271 6.051093 4.120375 3.447185 6.738180 5.086817 6.786123 6.334494 5.385983 5.290881 0.000000 5.737968 2.012742 2.743001 3.949056 6.109129 3.197228 3.198374 4.511384 4.798680 2.173453 5.618237 6.881566 3.447008 1.093228 6.972306 2.777074 3.927900 2.188081 8.262532 6.600744 3.452032 9.226942 7.785394 4.063058 9.026482 6.753628 4.238033 4.338234 0.000000 2.499314 6.671039 5.742613 5.596394 4.268154 4.976897 4.672165 3.479968 4.305830 7.142791 2.146658 5.525020 7.885931 7.960601 1.100712 5.931991 9.260565 9.324286 5.773015 6.770190 9.912011 7.150185 7.969646 6.380670 8.150867 3.462830 4.305992 7.526564 7.678535 0.000000 3.209986 6.317866 4.983729 4.531000 2.924573 4.937731 4.213498 2.868477 3.213798 6.431972 2.190038 4.097186 7.171818 7.295679 1.106921 5.873141 8.572588 8.677417 4.369309 5.344597 9.249200 5.739478 6.504771 6.701666 6.688124 2.113953 4.613867 6.797519 7.038629 1.793498 0.000000 3.091900 6.930158 5.093723 4.618860 2.956173 5.039726 4.337579 2.969438 3.294318 6.468387 2.180627 4.092913 6.941608 7.529176 1.108388 6.247687 8.334544 8.827345 4.313219 5.362293 9.189250 5.676711 6.501103 6.962811 6.650503 2.144635 4.543955 6.384248 7.479816 1.784957 1.804022 0.000000 8.342275 6.772913 4.611561 4.873699 6.964035 6.343748 5.756183 6.610000 6.090097 3.434115 7.913095 7.028266 2.169755 3.930402 9.001321 6.869811 1.095419 3.439093 8.322939 6.138640 2.182477 8.794234 6.778876 7.944516 8.108690 7.878785 7.085236 2.514005 5.023209 9.932308 9.248918 8.867690 0.000000 7.991375 4.203068 4.666759 5.717395 8.092787 5.334153 5.405946 6.749995 6.834599 3.422982 7.922410 8.626204 3.918418 2.168220 9.300559 4.872033 3.438977 1.095404 10.047128 8.019282 2.179500 10.822974 8.987131 5.773804 10.353606 8.866705 6.323242 5.011481 2.509517 10.039613 9.421165 9.680312 4.348525 0.000000 6.384827 8.795518 6.175886 4.944022 2.630987 7.425794 6.203554 4.944424 4.013112 7.358080 5.141990 2.188889 7.479369 8.552705 4.260882 8.553337 8.777251 9.705173 1.098558 3.453037 9.814073 2.173114 3.911160 9.686261 3.442141 2.273298 7.371687 6.719216 8.695969 5.086126 3.787409 3.699484 9.095328 10.639259 0.000000 6.582322 6.652893 3.516408 2.191724 2.756772 5.874139 4.498684 4.220744 2.820308 4.004065 5.481156 2.176940 3.804048 5.159633 5.826998 6.781805 4.866446 5.981696 3.444251 1.090992 5.868086 3.927194 2.185821 8.213858 3.455061 3.754097 6.399655 3.217571 5.639446 6.927040 5.574042 5.625060 5.174082 6.945727 4.352578 0.000000 9.075732 6.218655 5.363982 6.075786 8.443090 6.601531 6.388269 7.576244 7.342835 3.916765 8.858726 8.697403 3.442009 3.448977 10.145373 6.601360 2.182021 2.180807 10.084229 7.845804 1.095488 10.653379 8.581451 7.531864 9.978417 9.331309 7.498786 4.354651 4.357706 10.994184 10.343825 10.260591 2.516963 2.515003 10.817090 6.774450 0.000000 8.793367 10.709568 7.843158 6.452916 4.590567 9.522162 8.196090 7.107576 5.915014 8.777072 7.531825 3.447156 8.622940 9.984700 6.746884 10.617152 9.733743 10.954359 2.168045 3.931940 10.850781 1.095722 3.435001 11.865053 2.182768 4.600032 9.602751 7.789771 10.268818 7.572626 6.231966 6.145952 9.847999 11.909144 2.491256 5.022863 11.742100 0.000000 8.943493 9.043788 5.985490 4.695238 4.663153 8.377071 7.002287 6.629713 5.183644 6.247479 7.771877 3.433530 5.740832 7.301579 7.832960 9.259678 6.439966 7.857906 3.908639 2.164591 7.482402 3.432986 1.096051 10.707035 2.176660 5.484103 8.886031 5.091588 7.861340 8.916639 7.456161 7.465392 6.410216 8.778883 5.007195 2.504290 8.179192 4.344958 0.000000 3.348812 3.273620 5.122220 6.273151 7.178926 2.626184 3.963269 4.652417 6.020541 5.670797 4.371141 8.524911 6.795538 5.531382 5.687118 2.191733 7.642850 6.548309 9.566317 9.038119 7.536109 10.903469 10.447194 1.104610 11.312990 7.168652 2.269167 7.186333 4.933185 5.667899 6.242534 6.421878 8.572718 6.777461 9.434173 8.458722 8.403494 11.722555 10.962220 0.000000 4.822811 2.590530 5.495309 6.770849 8.032943 3.354512 4.621398 5.582932 6.786046 5.749167 5.619295 9.287606 6.996952 5.175965 6.967450 2.148774 7.639561 6.024184 10.430423 9.612662 7.214770 11.703944 10.987817 1.099674 11.968188 8.161132 3.527330 7.618012 4.367953 7.054943 7.320067 7.777585 8.654517 5.974303 10.416930 8.911291 7.980398 12.584644 11.380703 1.801583 0.000000 4.619281 3.045498 5.040384 6.387603 7.803160 2.873630 4.236386 5.324851 6.498608 5.117510 5.456866 9.031739 6.137698 4.713637 6.918799 2.162981 6.700818 5.429656 10.223150 9.291458 6.388153 11.477706 10.663321 1.105648 11.687861 8.003193 2.989720 6.715543 4.240829 7.086936 7.471211 7.522849 7.616799 5.537446 10.261774 8.547507 7.123527 12.387877 11.019912 1.786051 1.790475 0.000000 9.868751 10.833039 7.787841 6.377580 5.357550 9.930561 8.532706 7.785256 6.374255 8.352063 8.608322 3.940029 7.942407 9.491403 8.215527 10.930914 8.784119 10.201270 3.442226 3.454722 9.889834 2.184009 2.183995 12.318133 1.094974 5.818954 10.245997 7.159598 9.944411 9.197172 7.733789 7.689759 8.736188 11.139220 4.346531 4.359862 10.632040 2.520468 2.514876 12.392434 13.017638 12.731000 0.000000 0.2848633 0.1503264 0.1033731 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= 274 274 275 275 275 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 89832 LenC2= 14605 LenP2D= 45269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.91D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 274 274 275 275 275 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1102.33776618732 -1102.11288973791 0.224876449410 -1102.60257804095 -0.489688303041 -1102.78186678685 -0.179288745902 -1102.81535308461 -0.033486297763 -1102.82625622680 -0.010903142186 -1102.82840357540 -0.002147348599 -1102.82862172164 -0.000218146239 -1102.82865238798 -0.000030666344 -1102.82872659470 -0.000074206722 -1102.82873530120 -0.000008706497 -1102.82872951584 0.000005785360 -1102.82873751964 -0.000008003804 -1102.82873773464 -0.000000215001 -1102.82873773840 -0.000000003752 -1102.82873773865 -0.000000000255 -1102.82873773870 -0.000000000051 -1102.82873773871 -0.000000000008 -1102.82873774 18 1.098357914832e+03 -6.696107277589e+03 2.431558582450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267456 IEndB= 267456 NGot= 402653184 MDV= 402484451 LenX= 402484451 LenY= 402402214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.33675662e+00 8.48333433e-01 1.35578271e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 7 7 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 1 1 1 1 -0.029101738 -0.041141233 0.060961333 0.038581919 -0.036888643 -0.048203964 -0.012056591 -0.009195039 0.001815049 0.023563736 0.004602752 0.001540126 -0.002671329 0.012661234 0.002896474 0.005687364 -0.001384303 0.000973420 -0.001009976 0.007273681 -0.000448916 -0.000711151 0.014477973 -0.002009538 -0.015140307 -0.001545261 -0.003915110 0.009381311 -0.016547396 -0.000541520 0.022942370 0.029987792 -0.048861671 -0.010570176 -0.019513156 0.000849471 0.009935954 -0.002698621 0.004197507 -0.001449179 -0.005760880 -0.003422033 0.003793197 -0.011534790 -0.016503890 -0.026410416 0.045361439 0.047024018 0.003283135 0.007950380 0.005461347 -0.009410508 0.000690277 -0.005344379 -0.001668851 0.001198640 -0.000669178 -0.011670468 0.007105396 -0.004162866 -0.007027399 0.009959365 0.000160920 0.009605621 -0.005428180 0.003141713 0.001487149 0.007743524 -0.002100075 -0.016977514 -0.012679780 -0.001475978 0.008969012 0.006974698 -0.000509355 0.000779392 0.002101332 -0.000745549 -0.003832586 -0.002423527 -0.001088942 0.000406378 -0.002106730 -0.000492650 0.000517631 -0.002710080 -0.001320024 0.000066077 0.002386878 0.003058540 0.004281145 0.005134121 -0.001293060 0.000689599 -0.004029648 0.003377052 0.000933271 0.002405704 0.001964112 -0.002853005 0.000360859 -0.002420951 -0.001210443 -0.007073184 0.001953028 -0.001239425 -0.002591828 0.001848742 -0.002366904 0.003565444 -0.000043491 0.003646552 -0.001840690 0.001215314 -0.000356890 0.003623852 -0.001308544 0.001354498 0.000742102 0.003334039 0.003070005 0.001543386 0.000071229 -0.000483253 0.006128484 0.001088171 0.005242792 0.003113654 -0.000049919 0.060961333 0.013900354 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1102.85614963986 -1102.85616900860 -0.000019368738 -1102.85616879389 0.000000214710 -1102.85616907766 -0.000000283766 -1102.85616909414 -0.000000016480 -1102.85616910046 -0.000000006321 -1102.85616910065 -0.000000000192 -1102.85616910066 -0.000000000010 -1102.85616910068 -0.000000000020 -1102.85616910 9 1.097488379693e+03 -6.672652939555e+03 2.420188968474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267456 IEndB= 267456 NGot= 402653184 MDV= 402484451 LenX= 402484451 LenY= 402402214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 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 -18.762592 -18.753231 -14.096841 -14.049880 -14.045778 -14.027163 -10.021756 -10.005627 -10.005269 -9.989774 -9.958947 -9.957593 -9.930399 -9.918984 -9.914203 -9.913519 -9.912512 -9.911268 -9.910670 -9.909200 -9.908048 -9.906231 -9.904896 -9.901312 -9.897007 -0.983626 -0.964264 -0.952040 -0.893175 -0.869393 -0.803924 -0.774289 -0.757484 -0.742615 -0.702519 -0.684516 -0.682095 -0.678053 -0.675735 -0.664976 -0.604992 -0.593515 -0.579785 -0.561418 -0.554325 -0.538739 -0.527480 -0.510357 -0.492130 -0.479991 -0.466034 -0.453150 -0.445828 -0.439374 -0.435655 -0.430789 -0.417842 -0.413319 -0.408864 -0.395803 -0.394018 -0.391503 -0.386571 -0.379256 -0.375727 -0.372104 -0.366538 -0.361019 -0.359391 -0.354503 -0.336863 -0.332797 -0.325094 -0.321849 -0.321005 -0.309795 -0.305787 -0.303915 -0.272296 -0.254004 -0.251665 -0.232109 -0.228321 -0.226265 -0.224419 -0.215424 -0.214155 -0.180298 -0.095199 -0.057968 -0.044248 -0.040914 -0.037935 -0.030486 -0.006526 0.033095 0.048098 0.067001 0.083430 0.084847 0.089456 0.098599 0.104326 0.109496 0.113951 0.114990 0.126820 0.129887 0.132439 0.133348 0.137929 0.141021 0.142798 0.152797 0.158787 0.161843 0.165296 0.168179 0.172153 0.178269 0.181648 0.188327 0.193830 0.202483 0.210251 0.213063 0.220376 0.225269 0.231085 0.234698 0.235668 0.243876 0.246524 0.258209 0.263327 0.269076 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24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13251 0.85922 0.96739 0.88681 1.10216 1.25673 1.01223 0.27984 0.42250 0.38999 1.13251 0.85919 0.97177 0.86795 1.26868 1.06990 1.04387 0.43670 0.33082 0.27626 1.15927 0.83087 0.83154 0.76866 0.92442 0.98820 1.13356 0.11342 0.12987 0.41633 1.16000 0.82993 0.89895 0.85325 0.78423 1.07271 0.98029 0.01472 0.19311 0.33365 1.15903 0.83121 0.81215 0.76231 0.95693 0.99106 1.19596 0.08689 0.18310 0.47968 1.15919 0.83102 0.82839 0.74877 0.97024 1.07193 1.07110 0.10965 0.30919 0.29788 1.17430 0.81408 0.76295 0.24235 0.88416 0.84240 0.84168 -0.09665 0.01906 0.15942 1.17417 0.81396 0.73494 0.50264 0.86783 0.90104 0.89884 -0.02013 -0.01310 0.29744 1.17430 0.81395 0.76648 0.32347 0.86321 0.88795 0.83036 -0.01857 0.05008 0.19077 1.17437 0.81407 0.76400 0.32241 0.88252 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0.000002713 0.000000935 0.000001041 0.000002485 0.000000282 0.000003032 0.000005832 -0.000001032 -0.000005241 -0.000000534 0.000003107 -0.000005268 -0.000002426 -0.000000723 0.000002271 0.000003381 0.000001311 -0.000002547 -0.000001341 0.000001008 0.000000293 -0.000000208 -0.000005838 0.000010147 -0.000008104 -0.000012605 0.000003012 -0.000006500 -0.000002918 0.000012113 -0.000002509 0.000002551 -0.000000486 -0.000002006 316.2288999999998 AuxInfo=1/0/N:15,24,25,21,22,23,17,18,19,20,13,14,11,16,12,10,8,9,7,6,5,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1,25.1/rA:43O1O1NN2NNC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3s6;s7;s4s5s8;s3;s1s8;s5;s10;s10;s11;s2s6;s13;s14;s12;s12;s17s18;s19;s20;s16;s22s23;s5;s6;s13;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000206768 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H18N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.2288999999998 0 1 AuxInfo=1/0/N:15,24,25,21,22,23,17,18,19,20,13,14,11,16,12,10,8,9,7,6,5,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1,25.1/rA:43O1O1NN2NNC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3s6;s7;s4s5s8;s3;s1s8;s5;s10;s10;s11;s2s6;s13;s14;s12;s12;s17s18;s19;s20;s16;s22s23;s5;s6;s13;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14142.inp" -scrdir="/scratch/" chk=000206768-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000206768 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 16 16 14 14 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 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000025 0.020337 0.004194 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.200702e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2052.1193853267 286 672 286 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2288999999998 AuxInfo=1/0/N:15,24,25,21,22,23,17,18,19,20,13,14,11,16,12,10,8,9,7,6,5,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1,25.1/rA:43O1O1NN2NNC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3s6;s7;s4s5s8;s3;s1s8;s5;s10;s10;s11;s2s6;s13;s14;s12;s12;s17s18;s19;s20;s16;s22s23;s5;s6;s13;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.622174 0.000000 4.219484 3.409788 0.000000 4.673208 4.655458 1.424168 0.000000 4.524854 6.279800 3.553162 2.410867 0.000000 2.689313 2.362908 2.513725 3.682550 4.934876 0.000000 2.895035 2.993562 1.376349 2.313299 3.633216 1.401786 0.000000 2.389195 4.168681 2.266663 2.328949 2.533221 2.485700 1.432326 0.000000 3.781951 4.980894 2.213670 1.363659 1.387124 3.633385 2.281556 1.454157 0.000000 5.426441 3.592516 1.448496 2.426713 4.795702 3.245359 2.581367 3.685081 3.546207 0.000000 1.290292 4.821478 3.655675 3.755529 3.262490 2.973211 2.534462 1.456410 2.666417 5.023971 0.000000 5.938905 7.345938 4.398366 3.024036 1.419663 6.171939 4.806267 3.881126 2.539744 5.403078 4.679464 0.000000 6.311926 4.976785 2.442916 2.851024 5.102323 4.367482 3.625363 4.488290 4.058762 1.417924 5.830720 5.440747 0.000000 6.048750 2.970999 2.503860 3.631685 5.969592 3.523326 3.307170 4.604153 4.681138 1.410812 5.836776 6.613677 2.459808 0.000000 2.421657 6.201075 4.845628 4.560467 3.175729 4.490963 3.919067 2.590962 3.240625 6.268417 1.524193 4.463900 6.956213 7.173780 0.000000 3.659628 1.261047 3.348820 4.633025 6.054995 1.413185 2.533547 3.671599 4.744784 3.737574 4.092341 7.250664 5.019984 3.455803 5.554595 0.000000 7.570125 5.695642 3.741921 4.211960 6.470512 5.420660 4.884578 5.860801 5.458740 2.442452 7.182363 6.692310 1.409499 2.835009 8.350289 5.853026 0.000000 7.352211 4.071626 3.780187 4.772137 7.171702 4.768015 4.653112 5.949198 5.933982 2.433652 7.186939 7.672856 2.823103 1.413451 8.531893 4.588229 2.443833 0.000000 6.712218 8.603074 5.772342 4.428171 2.423163 7.356649 6.040106 4.941192 3.762933 6.819806 5.438655 1.424178 6.825089 8.029823 4.829639 8.461550 8.057150 9.096750 0.000000 6.820504 7.440984 4.334903 2.923054 2.505361 6.518668 5.119163 4.549060 3.095314 5.001663 5.624479 1.421568 4.814646 6.183863 5.680415 7.502893 5.899388 7.057032 2.457082 0.000000 8.030301 5.328092 4.268585 5.014020 7.394532 5.590771 5.307810 6.484878 6.265624 2.821280 7.778198 7.716550 2.449702 2.457386 9.057595 5.676360 1.415274 1.412761 9.118451 6.944541 0.000000 8.106996 9.753021 6.821916 5.416295 3.725288 8.614461 7.259971 6.257631 4.983948 7.710928 6.834133 2.458541 7.549686 8.915691 6.228937 9.693662 8.656402 9.866381 1.408007 2.836249 9.760279 0.000000 8.195480 8.753069 5.665158 4.280072 3.772892 7.915879 6.518326 5.953072 4.501054 6.172800 6.980280 2.445679 5.808809 7.309829 6.902584 8.875707 6.709375 8.039276 2.812608 1.411999 7.783649 2.437620 0.000000 4.006908 2.450785 4.756136 6.035633 7.280587 2.447090 3.806763 4.780179 6.018306 5.074588 4.826261 8.551884 6.249105 4.713662 6.241988 1.522924 6.970719 5.640576 9.698634 8.900218 6.707880 10.982272 10.289972 0.000000 8.775593 9.830586 6.787455 5.367151 4.262730 8.870815 7.475773 6.696291 5.293474 7.442331 7.515142 2.845059 7.119193 8.609060 7.152029 9.888802 8.066927 9.403270 2.449254 2.463775 9.170135 1.415372 1.413077 11.260143 0.000000 4.217319 6.650102 4.249112 3.290440 1.019080 5.181749 4.023935 2.696328 2.044816 5.586825 2.940148 2.066452 5.978114 6.713961 2.419175 6.317034 7.368570 7.975177 2.516078 3.375233 8.267374 3.921380 4.511826 7.415770 4.745201 0.000000 1.854204 3.203473 3.283025 4.247209 5.054230 1.044797 1.994011 2.541313 3.894190 4.148475 2.500923 6.384514 5.137394 4.540530 3.990478 2.076770 6.233084 5.751263 7.444600 6.919826 6.499137 8.765517 8.327453 2.543603 9.166503 5.113409 0.000000 6.202325 5.664553 2.632125 2.571218 4.503763 4.674073 3.743793 4.285840 3.652150 2.174383 5.591913 4.727029 1.093394 3.442543 6.557392 5.566143 2.185025 3.916271 6.051092 4.120375 3.447186 6.738180 5.086817 6.786123 6.334494 5.385983 5.290881 0.000000 5.737968 2.012743 2.743000 3.949055 6.109128 3.197228 3.198373 4.511384 4.798680 2.173452 5.618237 6.881566 3.447007 1.093227 6.972305 2.777074 3.927899 2.188081 8.262532 6.600744 3.452032 9.226942 7.785393 4.063058 9.026482 6.753628 4.238033 4.338233 0.000000 2.499314 6.671038 5.742613 5.596394 4.268154 4.976896 4.672165 3.479967 4.305829 7.142791 2.146658 5.525020 7.885930 7.960601 1.100712 5.931990 9.260564 9.324285 5.773015 6.770190 9.912010 7.150185 7.969646 6.380670 8.150868 3.462829 4.305991 7.526563 7.678535 0.000000 3.209986 6.317866 4.983729 4.531001 2.924573 4.937731 4.213498 2.868477 3.213798 6.431972 2.190038 4.097186 7.171818 7.295679 1.106921 5.873140 8.572587 8.677417 4.369309 5.344598 9.249200 5.739478 6.504771 6.701667 6.688124 2.113953 4.613867 6.797519 7.038629 1.793498 0.000000 3.091900 6.930157 5.093723 4.618861 2.956173 5.039726 4.337579 2.969438 3.294318 6.468386 2.180627 4.092913 6.941607 7.529177 1.108388 6.247687 8.334543 8.827345 4.313219 5.362293 9.189249 5.676711 6.501104 6.962811 6.650503 2.144634 4.543955 6.384248 7.479815 1.784957 1.804022 0.000000 8.342275 6.772913 4.611561 4.873699 6.964035 6.343748 5.756183 6.610000 6.090098 3.434115 7.913095 7.028266 2.169756 3.930403 9.001321 6.869811 1.095419 3.439093 8.322939 6.138640 2.182477 8.794235 6.778876 7.944516 8.108690 7.878786 7.085236 2.514005 5.023208 9.932308 9.248918 8.867690 0.000000 7.991375 4.203069 4.666758 5.717394 8.092787 5.334153 5.405946 6.749995 6.834599 3.422982 7.922410 8.626203 3.918417 2.168219 9.300559 4.872033 3.438977 1.095404 10.047128 8.019282 2.179500 10.822974 8.987130 5.773803 10.353606 8.866705 6.323243 5.011481 2.509517 10.039613 9.421164 9.680312 4.348525 0.000000 6.384828 8.795518 6.175887 4.944023 2.630988 7.425795 6.203555 4.944424 4.013112 7.358080 5.141991 2.188888 7.479369 8.552705 4.260883 8.553337 8.777250 9.705173 1.098558 3.453037 9.814073 2.173114 3.911160 9.686261 3.442141 2.273299 7.371687 6.719216 8.695969 5.086126 3.787409 3.699485 9.095328 10.639258 0.000000 6.582323 6.652893 3.516408 2.191724 2.756773 5.874140 4.498685 4.220745 2.820308 4.004065 5.481157 2.176941 3.804048 5.159634 5.826998 6.781805 4.866446 5.981695 3.444252 1.090993 5.868086 3.927195 2.185821 8.213858 3.455061 3.754098 6.399656 3.217571 5.639446 6.927040 5.574043 5.625061 5.174082 6.945727 4.352578 0.000000 9.075733 6.218656 5.363982 6.075786 8.443090 6.601531 6.388269 7.576245 7.342835 3.916766 8.858726 8.697403 3.442010 3.448977 10.145373 6.601361 2.182021 2.180807 10.084229 7.845804 1.095489 10.653379 8.581451 7.531864 9.978417 9.331309 7.498787 4.354652 4.357706 10.994184 10.343825 10.260591 2.516964 2.515003 10.817090 6.774450 0.000000 8.793367 10.709568 7.843158 6.452916 4.590567 9.522161 8.196090 7.107576 5.915014 8.777072 7.531825 3.447155 8.622940 9.984700 6.746884 10.617151 9.733743 10.954358 2.168045 3.931940 10.850782 1.095722 3.435001 11.865053 2.182768 4.600032 9.602751 7.789771 10.268817 7.572626 6.231966 6.145952 9.847999 11.909144 2.491256 5.022863 11.742100 0.000000 8.943493 9.043788 5.985490 4.695238 4.663154 8.377071 7.002288 6.629713 5.183644 6.247480 7.771878 3.433530 5.740832 7.301580 7.832960 9.259678 6.439966 7.857906 3.908640 2.164591 7.482402 3.432986 1.096051 10.707035 2.176660 5.484104 8.886031 5.091588 7.861340 8.916639 7.456161 7.465392 6.410216 8.778882 5.007195 2.504290 8.179193 4.344958 0.000000 3.348811 3.273620 5.122220 6.273151 7.178926 2.626184 3.963269 4.652417 6.020540 5.670797 4.371140 8.524911 6.795538 5.531382 5.687117 2.191733 7.642850 6.548309 9.566316 9.038119 7.536109 10.903469 10.447194 1.104610 11.312990 7.168652 2.269167 7.186333 4.933186 5.667898 6.242533 6.421877 8.572719 6.777461 9.434173 8.458722 8.403495 11.722554 10.962220 0.000000 4.822811 2.590530 5.495309 6.770849 8.032943 3.354513 4.621398 5.582933 6.786046 5.749166 5.619295 9.287606 6.996952 5.175965 6.967451 2.148774 7.639561 6.024185 10.430424 9.612663 7.214770 11.703945 10.987818 1.099675 11.968189 8.161133 3.527330 7.618013 4.367953 7.054943 7.320067 7.777585 8.654517 5.974304 10.416930 8.911291 7.980399 12.584644 11.380703 1.801584 0.000000 4.619281 3.045499 5.040384 6.387603 7.803160 2.873630 4.236386 5.324851 6.498608 5.117509 5.456865 9.031739 6.137698 4.713637 6.918799 2.162981 6.700819 5.429656 10.223150 9.291458 6.388152 11.477706 10.663322 1.105647 11.687861 8.003193 2.989720 6.715543 4.240829 7.086935 7.471211 7.522849 7.616799 5.537446 10.261774 8.547508 7.123528 12.387877 11.019913 1.786051 1.790475 0.000000 9.868751 10.833039 7.787841 6.377580 5.357550 9.930561 8.532706 7.785255 6.374255 8.352064 8.608323 3.940029 7.942407 9.491403 8.215527 10.930913 8.784118 10.201269 3.442226 3.454722 9.889834 2.184009 2.183994 12.318133 1.094973 5.818954 10.245996 7.159598 9.944411 9.197172 7.733789 7.689759 8.736188 11.139220 4.346531 4.359862 10.632039 2.520468 2.514875 12.392434 13.017638 12.731000 0.000000 C19H18N4O2 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 0 316.2288999999998 AuxInfo=1/0/N:15,24,25,21,22,23,17,18,19,20,13,14,11,16,12,10,8,9,7,6,5,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1,25.1/rA:43O1O1NN2NNC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3s6;s7;s4s5s8;s3;s1s8;s5;s10;s10;s11;s2s6;s13;s14;s12;s12;s17s18;s19;s20;s16;s22s23;s5;s6;s13;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2848633 0.1503264 0.1033731 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 89832 LenC2= 14605 LenP2D= 45269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.91D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 274 274 275 275 275 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1102.37888782880 -1101.85620243128 0.522685397512 -1102.53462374535 -0.678421314067 -1102.74487575539 -0.210252010043 -1102.83228097652 -0.087405221126 -1102.85355590801 -0.021274931486 -1102.85553783488 -0.001981926870 -1102.85606551732 -0.000527682443 -1102.85614806720 -0.000082549884 -1102.85615709732 -0.000009030113 -1102.85617210749 -0.000015010176 -1102.85617968676 -0.000007579264 -1102.85617352314 0.000006163616 -1102.85618109819 -0.000007575052 -1102.85618135797 -0.000000259776 -1102.85618136465 -0.000000006683 -1102.85618136478 -0.000000000131 -1102.85618136485 -0.000000000063 -1102.85618136486 -0.000000000019 -1102.85618136 19 1.097488352951e+03 -6.672652852203e+03 2.420188932560e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267928 IEndB= 267928 NGot= 402653184 MDV= 402483979 LenX= 402483979 LenY= 402401742 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652464 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 7.72D+02 1.26D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 2.22D+02 2.32D+00. 129 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 8.08D-01 6.41D-02. 129 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 4.53D-04 1.35D-03. 100 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 8.92D-08 2.62D-05. 12 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 6.95D-12 2.45D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 2.48D-15 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 631 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.532 -2.457 302.639 11.519 4.418 131.016 611.637 -15.491 602.098 40.614 27.414 253.518 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7202.600S 2017-11-14T13:42:50.000+01:00 -18.76260 -18.75324 -14.09684 -14.04988 -14.04577 -14.02716 -10.02176 -10.00563 -10.00526 -9.98977 -9.95895 -9.95760 -9.93040 -9.91898 -9.91420 -9.91352 -9.91251 -9.91127 -9.91067 -9.90920 -9.90805 -9.90623 -9.90490 -9.90131 -9.89701 -0.98362 -0.96427 -0.95204 -0.89317 -0.86939 -0.80392 -0.77429 -0.75748 -0.74261 -0.70252 -0.68452 -0.68209 -0.67805 -0.67573 -0.66498 -0.60499 -0.59351 -0.57978 -0.56142 -0.55432 -0.53874 -0.52748 -0.51036 -0.49213 -0.47999 -0.46603 -0.45315 -0.44583 -0.43937 -0.43565 -0.43079 -0.41784 -0.41332 -0.40886 -0.39580 -0.39402 -0.39150 -0.38657 -0.37926 -0.37573 -0.37210 -0.36654 -0.36102 -0.35939 -0.35451 -0.33686 -0.33280 -0.32509 -0.32185 -0.32100 -0.30979 -0.30579 -0.30391 -0.27229 -0.25400 -0.25166 -0.23211 -0.22832 -0.22627 -0.22442 -0.21543 -0.21416 -0.18030 -0.09520 -0.05797 -0.04425 -0.04091 -0.03793 -0.03049 -0.00652 0.03309 0.04810 0.06700 0.08343 0.08485 0.08946 0.09859 0.10433 0.10950 0.11395 0.11499 0.12682 0.12989 0.13244 0.13335 0.13793 0.14102 0.14280 0.15279 0.15880 0.16184 0.16530 0.16818 0.17215 0.17827 0.18165 0.18833 0.19383 0.20253 0.21027 0.21306 0.22038 0.22527 0.23108 0.23468 0.23566 0.24388 0.24651 0.25822 0.26334 0.26908 0.27166 0.27294 0.27838 0.28485 0.29001 0.29050 0.30193 0.30692 0.31023 0.31835 0.31960 0.32503 0.33060 0.33507 0.33861 0.34684 0.34984 0.35476 0.35978 0.36460 0.36641 0.37091 0.37366 0.37791 0.38234 0.38370 0.39315 0.39627 0.39907 0.40281 0.40573 0.41118 0.41406 0.41905 0.42226 0.42955 0.43008 0.43575 0.44314 0.45489 0.45862 0.46983 0.47659 0.47884 0.48737 0.49278 0.50537 0.51181 0.51844 0.52784 0.54824 0.55905 0.56544 0.58332 0.59844 0.59915 0.60865 0.61425 0.61898 0.62517 0.62688 0.63929 0.64552 0.65539 0.66004 0.66353 0.68407 0.70223 0.70630 0.71242 0.73813 0.74516 0.76237 0.78258 0.79898 0.81094 0.83942 0.85296 0.86126 0.86969 0.89273 0.90285 0.90371 0.91021 0.92290 0.92781 0.93455 0.94680 0.95931 0.96438 0.97721 0.98645 0.99969 1.00888 1.03677 1.04645 1.05452 1.05991 1.07737 1.07887 1.08250 1.10019 1.10980 1.11705 1.12672 1.13184 1.15943 1.17899 1.19062 1.19503 1.20621 1.24405 1.28029 1.28711 1.35820 1.37388 1.38960 1.42163 1.48365 1.48712 1.50423 1.55502 1.59745 1.66080 1.72282 22.27859 22.30851 22.36424 22.40575 22.53372 22.55039 22.55615 22.55838 22.56096 22.58684 22.60524 22.62178 22.62948 22.63702 22.67401 22.68110 22.72108 22.77086 22.77684 31.47472 31.51383 31.52586 31.56945 41.53257 41.54693 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 O O N N 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 H H H H -0.309376 -0.257590 -0.296022 -0.120876 -0.458288 -0.397427 0.356455 -0.157798 0.118077 0.458162 0.217641 0.452812 -0.360537 -0.400369 -0.800151 0.226426 -0.214835 -0.225907 -0.463141 -0.330836 -0.239367 -0.199281 -0.229482 -0.774323 -0.259315 0.330712 0.351083 0.264176 0.326006 0.272054 0.233690 0.235721 0.230653 0.233607 0.214021 0.313655 0.231075 0.224555 0.224632 0.242085 0.257314 0.252067 0.228241 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 O O N N N N C C C C C C C C C C C C C C C C C C C -0.309376 -0.257590 -0.296022 -0.120876 -0.127577 -0.046344 0.356455 -0.157798 0.118077 0.458162 0.217641 0.452812 -0.096360 -0.074363 -0.058686 0.226426 0.015818 0.007700 -0.249121 -0.017181 -0.008291 0.025274 -0.004850 -0.022856 -0.031074 0.00000 -4.57039090e-01 -3.91666119e-01 -8.52141619e-01 3.63532331e+02 -2.45655816e+00 3.02639404e+02 1.15192392e+01 4.41841294e+00 1.31015962e+02 -0.4041 -0.0007 -0.0005 0.0004 3.8157 6.0182 26.6822 29.2682 41.4468 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6709 29.0966 41.4409 47.4685 52.5037 57.7636 68.1105 77.1238 104.6665 119.2004 144.5332 157.4456 182.7951 202.7564 215.6377 231.0656 251.1662 262.4564 282.7237 300.8928 308.5767 328.9435 391.5544 410.1928 410.8661 444.5065 485.3251 492.3405 500.1039 537.9441 555.0226 561.3042 571.0855 574.2526 605.7823 613.8110 620.3870 637.1182 656.5378 696.3836 697.9440 702.4391 720.8101 759.9209 762.1851 771.3419 801.5272 836.5398 838.0645 853.3290 856.1808 910.7489 937.8146 943.0741 953.7255 968.4076 982.8280 986.2744 990.4591 991.9525 998.0408 1009.6205 1021.5139 1025.5274 1026.6922 1041.1466 1042.2326 1071.7773 1086.7300 1092.7965 1109.2161 1171.8179 1172.7004 1189.9322 1192.1805 1215.7638 1245.6591 1255.3785 1288.0294 1324.8632 1332.8653 1354.0469 1366.9421 1383.3602 1383.8260 1387.2152 1417.9813 1439.9805 1443.6245 1449.2872 1458.6389 1464.2142 1473.9817 1474.3816 1483.7488 1496.1067 1519.2022 1540.9812 1561.9329 1580.6258 1596.3787 1603.6369 1609.7308 1617.0669 1656.3368 2966.4283 2994.5111 3053.2802 3081.2499 3102.4692 3117.7002 3130.4605 3131.1683 3134.3167 3142.0583 3143.3305 3156.0476 3164.3995 3164.7302 3177.0935 3179.4243 3186.9213 3569.4098 5.1516 4.0449 3.7686 4.5402 3.7837 1.4413 2.7192 3.5499 4.5640 4.9401 6.9726 7.0597 4.7200 1.6757 2.2600 3.8480 4.7182 5.2781 5.5827 5.0019 4.5521 3.8460 4.8794 2.9607 2.9590 6.9053 6.2551 1.7388 3.8667 1.6925 5.0989 3.8857 4.0806 3.1149 5.3240 6.4607 5.4664 6.0495 6.1452 1.9908 2.4884 3.1163 4.6635 2.8126 1.7094 2.1191 3.2829 3.1950 1.4325 5.7180 1.2671 1.4168 1.6204 2.3603 2.4062 1.3480 5.6574 1.3717 4.1988 2.1167 1.3138 1.3598 2.8073 1.7944 2.1036 2.2462 2.0529 2.4385 1.9213 1.8471 3.3179 1.0511 1.0521 1.1285 1.1163 3.7377 4.7448 2.2820 3.9388 1.3295 1.5397 3.7940 1.2897 4.5293 1.3250 8.8294 2.8180 1.8771 2.1453 1.1283 2.1416 1.1372 1.1536 1.8841 2.3351 3.1152 2.3770 5.3882 5.6466 2.4375 6.5315 3.8452 5.9537 6.0627 3.2962 1.0391 1.0378 1.0982 1.0981 1.0887 1.0964 1.0865 1.0854 1.0993 1.0932 1.0899 1.0942 1.0994 1.0982 1.0974 1.0780 1.0954 1.0754 0.0022 0.0020 0.0038 0.0060 0.0061 0.0028 0.0074 0.0124 0.0295 0.0414 0.0858 0.1031 0.0929 0.0406 0.0619 0.1210 0.1754 0.2142 0.2629 0.2668 0.2554 0.2452 0.4408 0.2935 0.2943 0.8039 0.8681 0.2483 0.5698 0.2886 0.9254 0.7213 0.7841 0.6052 1.1511 1.4342 1.2396 1.4468 1.5607 0.5688 0.7142 0.9060 1.4276 0.9570 0.5851 0.7428 1.2426 1.3173 0.5928 2.4532 0.5473 0.6924 0.8397 1.2368 1.2895 0.7449 3.2198 0.7861 2.4269 1.2272 0.7710 0.8167 1.7260 1.1119 1.3065 1.4346 1.3139 1.6503 1.3369 1.2996 2.4051 0.8504 0.8524 0.9415 0.9348 3.2550 4.3377 2.1189 3.8500 1.3750 1.6117 4.0984 1.4198 5.1068 1.4949 10.0108 3.3383 2.2933 2.6342 1.3963 2.6846 1.4365 1.4767 2.4131 3.0289 4.1082 3.2323 7.5385 8.1164 3.5879 9.8069 5.8261 9.0896 9.3406 5.3279 5.3873 5.4828 6.0321 6.1424 6.1742 6.2787 6.2732 6.2696 6.3630 6.3586 6.3450 6.4214 6.4862 6.4804 6.5266 6.4202 6.5547 8.0723 0.3801 0.5247 0.2191 0.7705 1.0662 0.9296 2.6358 1.6995 2.0470 1.7025 9.2886 5.5157 3.4588 4.8616 0.7334 3.1038 0.9202 6.9917 0.4431 7.4382 0.9751 4.9264 0.4636 0.9814 0.3270 3.6297 12.8584 51.9953 11.1456 10.7239 2.7787 7.2875 4.4761 1.4627 10.4857 1.0707 4.3215 20.1603 7.0204 61.3938 15.7317 25.8294 24.8860 25.5221 75.7181 70.4320 29.1354 13.4294 1.6287 5.9992 2.5136 9.6821 5.3545 17.2772 33.4366 0.0793 8.4842 1.1777 5.4252 31.9329 2.1598 2.6609 18.8994 6.7292 8.7804 10.0430 23.6401 10.1748 30.9515 9.2085 12.7272 0.4361 0.2208 4.8345 1.1242 30.6310 118.2141 18.6672 176.3412 0.9681 3.1259 226.3619 36.3462 26.9456 59.2407 8.0432 34.8211 162.1994 33.0140 38.2701 212.1454 9.6230 62.7367 55.1051 78.0486 23.6566 123.4945 316.2870 807.8801 487.6107 5.9623 58.5847 12.4990 79.1007 61.3768 4.5524 4.4495 10.8898 9.1153 17.1122 8.4370 0.1628 1.1246 10.5357 29.7392 26.7505 5.3577 29.4808 64.4991 22.1446 174.6623 14.9093 35.2190 8 8 7 7 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 1 1 1 1 -0.03 -0.01 0.03 0.15 -0.01 -0.13 0.00 -0.01 0.05 0.00 -0.01 0.09 0.00 -0.01 0.13 -0.01 -0.02 -0.04 0.00 -0.01 0.03 0.00 -0.01 0.08 0.00 -0.01 0.11 -0.01 0.00 0.05 -0.02 -0.01 0.08 0.00 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