Gaussian 09 GINC-KIMIK2069 CBGUSER 000212267 EM64L-G09RevD.01 18-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 282.1927999999998 0 1 AuxInfo=1/0/N:22,20,21,14,15,17,18,11,12,16,13,8,9,19,10,3,4,5,6,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.2,21.1/rA:35OO1NN2N2NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s5s6;;s1s8;s2s3s8;s8;s9;s3;s11;s12s14;s1;s13;s13;s4s5s16;s17;s18;s20s21;s11;s12;s3;s14;s15;s16;s16;s17;s18;s20;s21;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15575.inp" -scrdir="/scratch/" chk=000212267.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 000212267 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 16 16 14 14 14 14 14 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 15.9949146 15.9949146 14.0030740 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 5 5 6 6 8 8 8 9 11 11 12 12 13 13 14 14 15 16 16 16 17 17 18 18 20 20 21 21 22 9 16 10 10 13 25 6 19 7 19 7 35 9 10 11 12 14 23 15 24 17 18 15 26 27 19 28 29 20 30 21 31 22 32 22 33 34 1.401 1.4508 1.2212 1.4024 1.4337 1.0339 1.3566 1.3664 1.2931 1.4255 1.372 1.0205 1.4023 1.4983 1.4086 1.4017 1.3947 1.0965 1.3949 1.0876 1.4047 1.4115 1.4011 1.0896 1.0909 1.4882 1.1133 1.1065 1.3964 1.0942 1.394 1.0882 1.3976 1.0898 1.3998 1.0898 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 10 13 6 7 4 4 7 5 9 9 10 1 1 8 2 2 3 8 8 14 9 9 15 3 3 17 11 11 15 12 12 14 1 1 1 19 19 28 13 13 20 13 13 21 4 4 5 17 17 22 18 18 22 20 20 21 1 3 3 3 4 5 6 6 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 13 25 25 19 19 7 35 35 6 10 11 11 8 12 12 3 8 8 14 23 23 15 24 24 17 18 18 15 26 26 14 27 27 19 28 29 28 29 29 20 30 30 21 31 31 5 16 16 22 32 32 22 33 33 21 34 34 116.0016 125.4493 118.5516 115.8255 103.8749 107.3755 111.6926 122.7977 125.4606 108.0192 126.1911 117.5182 116.2485 119.4337 117.9787 122.3702 122.4217 121.2627 116.3063 120.9313 118.5756 120.4883 118.7683 120.0373 121.1802 122.5124 117.0991 120.3842 120.2333 119.8419 119.9241 120.1726 119.8629 119.9645 109.0689 101.7451 110.926 111.6309 112.1288 110.8684 119.267 120.453 120.2797 119.3353 120.8068 119.8517 109.0339 127.1721 123.7478 120.74 119.3334 119.9266 120.5736 119.5353 119.8905 119.6988 120.2243 120.0768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 9 9 9 13 13 25 25 10 10 25 25 19 19 6 6 19 7 7 4 35 10 10 11 11 9 9 11 11 9 9 10 10 1 1 8 8 8 8 23 23 9 9 24 24 3 3 18 18 3 3 17 17 11 11 26 26 1 1 28 28 29 29 13 13 30 30 13 13 31 31 17 17 32 32 18 18 33 33 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 9 9 16 16 16 10 10 10 10 13 13 13 13 6 6 19 19 7 19 19 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 15 15 15 15 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 8 12 19 28 29 2 8 2 8 17 18 17 18 7 35 5 16 6 4 16 5 5 1 12 1 12 2 3 2 3 14 23 14 23 15 24 15 24 15 26 15 26 14 27 14 27 20 30 20 30 21 31 21 31 12 27 12 27 4 5 4 5 4 5 22 32 22 32 22 33 22 33 21 34 21 34 20 34 20 34 109.5648 -75.6641 -86.6364 155.3138 37.3422 1.3339 -179.7589 176.3308 -4.762 -14.6269 166.1292 170.2551 -8.9888 -0.6121 176.9645 0.5999 -176.9833 0.0099 -0.3958 177.2882 0.3885 -177.1105 -8.6508 176.8173 173.8118 -0.7201 -154.0043 27.0749 23.5607 -155.3601 0.0614 179.2679 -177.7228 1.4836 -173.6823 4.9664 0.9253 179.574 0.3734 -179.9288 -178.8178 0.8799 -0.4623 179.462 -179.095 0.8292 -178.8608 1.3184 0.359 -179.4618 178.9398 -1.9727 -0.3211 178.7664 -0.1686 179.9072 -179.8661 0.2097 76.1052 -101.1468 -172.255 10.493 -47.1599 135.5881 -0.1199 179.8406 179.7013 -0.3383 0.0426 179.7495 -179.0538 0.6531 -0.1555 -179.9914 179.8843 0.0483 0.1942 -179.9696 -179.5116 0.3246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 210 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 35 35 35 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= 12561 NPrTT= 65481 LenC2= 11225 LenP2D= 36356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.15D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00411 0.00672 0.01158 0.01365 0.01451 0.01580 0.01731 0.01795 0.01915 0.02013 0.02034 0.02048 0.02063 0.02076 0.02096 0.02103 0.02108 0.02116 0.02125 0.02128 0.02130 0.02147 0.02178 0.02410 0.02691 0.04724 0.05614 0.05816 0.06640 0.06848 0.07834 0.11214 0.14251 0.14975 0.15339 0.15710 0.15901 0.15987 0.15999 0.16003 0.16006 0.16015 0.16052 0.16122 0.20631 0.21712 0.21930 0.22013 0.22185 0.23063 0.23135 0.23741 0.24022 0.24378 0.24937 0.25337 0.27794 0.29153 0.31485 0.32026 0.32497 0.33087 0.33158 0.34045 0.34377 0.34711 0.34827 0.34848 0.34863 0.34954 0.35170 0.35249 0.35952 0.37252 0.38218 0.40103 0.40847 0.41209 0.41550 0.41818 0.42595 0.43766 0.44270 0.44393 0.44689 0.45069 0.45397 0.45916 0.46076 0.46314 0.47438 0.49539 0.51378 0.52017 0.56777 0.59691 0.84990 1.26253 RFO step: Lambda=-4.00904028D-07. 1 2 0.00105897 0.00000090 0.00000034 0.00000019 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 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 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 2.67997 2.77290 2.40805 2.62170 2.68910 1.94549 2.58305 2.58526 2.56382 2.63623 2.62348 1.92780 2.69823 2.87257 2.68049 2.67282 2.66162 2.06914 2.66753 2.06672 2.68755 2.69084 2.66792 2.06810 2.06994 2.82634 2.09468 2.08947 2.66836 2.06154 2.66176 2.07274 2.67131 2.07145 2.67471 2.07094 2.07021 2.06482 2.23447 2.01969 2.02899 1.76492 1.87030 2.00342 2.14300 2.13667 1.82109 2.22474 2.04667 2.01172 2.03919 2.12793 2.11591 2.15749 2.08712 2.03809 2.13145 2.02803 2.12370 2.09168 2.11270 2.07880 2.15882 2.03556 2.08880 2.08503 2.09647 2.10167 2.09540 2.08401 2.10377 1.87101 1.90898 1.93973 1.94107 1.89739 1.90577 2.08180 2.08226 2.11911 2.09752 2.08743 2.09817 1.96498 2.14068 2.17744 2.11646 2.07496 2.09177 2.10200 2.08293 2.09824 2.07977 2.10235 2.10106 -3.05593 0.10422 -3.10672 1.06998 -1.03554 -0.02114 3.08645 3.11109 -0.06451 0.07438 -3.06676 -3.05780 0.08425 0.01132 3.13811 -0.00676 3.12159 0.00638 0.00024 -3.12778 -0.01160 -3.13845 0.05224 -3.10777 -3.10073 0.02245 -3.01612 0.15804 0.13666 -2.97237 -0.01487 3.12765 3.11673 -0.02393 3.10880 -0.02836 -0.01343 3.13259 -0.00181 -3.13807 3.13879 0.00253 -0.00403 3.14148 3.13322 -0.00446 3.13735 -0.00918 -0.00472 3.13194 -3.13622 0.01759 0.00581 -3.12356 0.01154 -3.13401 -3.13540 0.00223 2.34041 -0.81607 -1.85676 1.26995 0.24204 -2.91444 0.00016 -3.14126 -3.13639 0.00537 -0.00230 -3.13925 3.12699 -0.00996 0.00334 -3.14143 -3.13843 -0.00001 -0.00225 -3.14067 3.13466 -0.00376 -0.00005 -0.00009 0.00005 -0.00002 0.00000 -0.00002 0.00011 0.00003 0.00007 -0.00001 -0.00015 0.00000 -0.00002 -0.00007 -0.00001 0.00001 0.00003 0.00000 0.00005 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00007 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00015 0.00005 -0.00003 -0.00002 -0.00007 -0.00010 0.00000 -0.00002 0.00001 0.00008 -0.00014 0.00001 0.00013 -0.00013 0.00012 0.00001 0.00006 0.00007 -0.00013 0.00000 -0.00001 0.00002 -0.00002 0.00005 -0.00003 0.00003 -0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00008 -0.00001 -0.00006 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00004 -0.00003 0.00000 -0.00001 -0.00002 0.00002 -0.00006 -0.00002 -0.00003 -0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00002 -0.00003 -0.00002 -0.00001 -0.00004 -0.00002 -0.00005 0.00001 0.00000 0.00002 0.00001 0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00011 0.00001 -0.00005 0.00002 0.00000 0.00001 0.00003 -0.00002 -0.00003 -0.00003 -0.00001 0.00003 -0.00001 0.00002 0.00003 0.00002 -0.00002 0.00003 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00001 -0.00005 0.00002 0.00000 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0.00006 0.00005 0.00016 -0.00003 0.00008 0.00052 0.00033 0.00026 0.00007 0.00042 0.00023 0.00000 -0.00007 -0.00027 -0.00034 -0.00001 0.00008 -0.00013 -0.00004 -0.00007 -0.00007 0.00000 0.00000 0.00008 0.00007 -0.00002 -0.00002 -0.00011 -0.00029 -0.00002 0.00001 0.00003 -0.00006 0.00030 0.00005 0.00020 0.00000 -0.00053 0.00000 0.00003 -0.00012 -0.00004 0.00004 0.00002 0.00001 0.00006 -0.00008 -0.00001 0.00001 -0.00009 0.00001 0.00001 -0.00016 0.00009 0.00000 0.00000 0.00001 -0.00007 -0.00001 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00018 0.00001 0.00000 -0.00002 -0.00026 -0.00034 0.00007 -0.00018 0.00011 0.00025 -0.00005 -0.00005 0.00010 -0.00017 0.00016 0.00001 0.00004 0.00003 -0.00007 0.00008 -0.00006 -0.00002 -0.00001 0.00015 -0.00014 0.00004 -0.00006 0.00002 -0.00003 0.00009 -0.00006 0.00001 0.00012 -0.00013 0.00030 0.00008 0.00007 -0.00022 -0.00005 -0.00017 -0.00003 0.00001 0.00002 0.00005 -0.00003 -0.00002 0.00027 -0.00011 -0.00014 -0.00003 0.00001 0.00002 -0.00008 0.00005 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0.00000 -0.00002 0.00000 0.00001 0.00024 0.00000 -0.00004 0.00003 -0.00029 -0.00032 0.00009 -0.00018 0.00009 0.00024 -0.00010 -0.00010 0.00020 -0.00017 0.00015 0.00002 -0.00001 0.00011 -0.00010 0.00011 -0.00014 0.00003 -0.00002 0.00021 -0.00019 0.00005 -0.00006 0.00001 -0.00003 0.00013 -0.00009 0.00001 0.00015 -0.00017 0.00037 -0.00024 0.00012 -0.00008 -0.00003 -0.00012 -0.00004 -0.00002 0.00005 0.00008 -0.00009 0.00000 0.00027 -0.00009 -0.00017 -0.00002 0.00001 0.00001 -0.00010 0.00008 0.00002 0.00007 -0.00001 -0.00006 -0.00137 -0.00138 0.00058 0.00060 0.00084 -0.00009 0.00012 -0.00144 -0.00124 -0.00112 -0.00141 0.00024 -0.00005 0.00037 -0.00003 -0.00027 0.00057 0.00014 0.00009 -0.00077 -0.00033 0.00006 -0.00018 -0.00017 -0.00018 -0.00016 -0.00006 -0.00025 -0.00006 -0.00026 0.00006 0.00003 0.00006 0.00003 0.00017 0.00036 0.00015 0.00035 0.00004 -0.00006 0.00008 -0.00003 -0.00004 -0.00012 -0.00023 -0.00031 -0.00010 0.00052 0.00020 0.00082 0.00018 0.00031 -0.00011 0.00003 -0.00005 0.00003 0.00005 0.00013 0.00000 0.00094 -0.00011 0.00083 -0.00033 0.00061 0.00000 -0.00033 -0.00063 -0.00097 -0.00020 0.00001 -0.00033 -0.00013 -0.00030 -0.00024 0.00004 0.00009 0.00040 0.00034 0.00019 0.00013 2.67987 2.77273 2.40804 2.62166 2.68915 1.94543 2.58336 2.58534 2.56400 2.63619 2.62293 1.92779 2.69829 2.87244 2.68047 2.67289 2.66167 2.06914 2.66761 2.06661 2.68754 2.69084 2.66781 2.06812 2.06995 2.82615 2.09476 2.08942 2.66838 2.06155 2.66172 2.07271 2.67139 2.07144 2.67469 2.07095 2.07022 2.06507 2.23447 2.01966 2.02902 1.76464 1.86997 2.00351 2.14282 2.13676 1.82133 2.22464 2.04658 2.01192 2.03902 2.12808 2.11594 2.15748 2.08723 2.03799 2.13156 2.02789 2.12374 2.09166 2.11291 2.07860 2.15888 2.03550 2.08881 2.08500 2.09660 2.10157 2.09542 2.08417 2.10360 1.87138 1.90874 1.93985 1.94099 1.89736 1.90564 2.08177 2.08224 2.11917 2.09760 2.08734 2.09817 1.96526 2.14059 2.17727 2.11643 2.07497 2.09178 2.10190 2.08301 2.09826 2.07984 2.10234 2.10100 -3.05729 0.10284 -3.10613 1.07058 -1.03470 -0.02123 3.08657 3.10964 -0.06575 0.07326 -3.06817 -3.05756 0.08420 0.01169 3.13808 -0.00703 3.12216 0.00652 0.00033 -3.12855 -0.01193 -3.13839 0.05206 -3.10793 -3.10091 0.02229 -3.01617 0.15778 0.13660 -2.97263 -0.01481 3.12768 3.11680 -0.02389 3.10897 -0.02800 -0.01328 3.13294 -0.00177 -3.13813 3.13887 0.00251 -0.00407 3.14135 3.13299 -0.00477 3.13725 -0.00866 -0.00451 3.13276 -3.13605 0.01791 0.00570 -3.12353 0.01149 -3.13398 -3.13535 0.00237 2.34041 -0.81513 -1.85687 1.27078 0.24171 -2.91383 0.00016 3.14159 -3.13702 0.00441 -0.00250 -3.13924 3.12666 -0.01009 0.00304 3.14151 -3.13839 0.00009 -0.00185 -3.14033 3.13485 -0.00363 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000038 0.004995 0.001059 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.704250e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 5 5 6 6 8 8 8 9 11 11 12 12 13 13 14 14 15 16 16 16 17 17 18 18 20 20 21 21 22 9 16 10 10 13 25 6 19 7 19 7 35 9 10 11 12 14 23 15 24 17 18 15 26 27 19 28 29 20 30 21 31 22 32 22 33 34 1.4182 1.4674 1.2743 1.3873 1.423 1.0295 1.3669 1.3681 1.3567 1.395 1.3883 1.0201 1.4278 1.5201 1.4185 1.4144 1.4085 1.0949 1.4116 1.0937 1.4222 1.4239 1.4118 1.0944 1.0954 1.4956 1.1085 1.1057 1.412 1.0909 1.4085 1.0968 1.4136 1.0962 1.4154 1.0959 1.0955 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 9 10 10 13 6 7 4 4 7 5 9 9 10 1 1 8 2 2 3 8 8 14 9 9 15 3 3 17 11 11 15 12 12 14 1 1 1 19 19 28 13 13 20 13 13 21 4 4 5 17 17 22 18 18 22 20 20 21 1 3 3 3 4 5 6 6 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 13 25 25 19 19 7 35 35 6 10 11 11 8 12 12 3 8 8 14 23 23 15 24 24 17 18 18 15 26 26 14 27 27 19 28 29 28 29 29 20 30 30 21 31 31 5 16 16 22 32 32 22 33 33 21 34 34 118.3056 128.0256 115.7199 116.2526 101.1227 107.1601 114.7873 122.7848 122.4222 104.3406 127.4683 117.2656 115.2632 116.8368 121.9216 121.2328 123.6149 119.583 116.7738 122.1233 116.1974 121.6793 119.8445 121.0487 119.1063 123.6915 116.629 119.6795 119.4636 120.1189 120.4168 120.0576 119.405 120.537 107.2008 109.3766 111.1386 111.2153 108.7126 109.1924 119.2785 119.3046 121.4162 120.179 119.6007 120.2165 112.5851 122.6521 124.758 121.2641 118.8865 119.8494 120.436 119.3432 120.2203 119.162 120.4557 120.3821 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 16 16 9 9 9 13 13 25 25 10 10 25 25 19 19 6 6 19 7 7 4 35 10 10 11 11 9 9 11 11 9 9 10 10 1 1 8 8 8 8 23 23 9 9 24 24 3 3 18 18 3 3 17 17 11 11 26 26 1 1 28 28 29 29 13 13 30 30 13 13 31 31 17 17 32 32 18 18 33 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 9 9 16 16 16 10 10 10 10 13 13 13 13 6 6 19 19 7 19 19 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 15 15 15 15 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 8 12 19 28 29 2 8 2 8 17 18 17 18 7 35 5 16 6 4 16 5 5 1 12 1 12 2 3 2 3 14 23 14 23 15 24 15 24 15 26 15 26 14 27 14 27 20 30 20 30 21 31 21 31 12 27 12 27 4 5 4 5 4 5 22 32 22 32 22 33 22 33 21 34 21 34 20 34 20 -175.0918 5.9713 -178.0019 61.3053 -59.332 -1.2112 176.8406 178.2521 -3.6962 4.2615 -175.7122 -175.1993 4.8271 0.6485 179.8003 -0.3874 178.8538 0.3657 0.0137 -179.2087 -0.6646 -179.8198 2.9934 -178.0619 -177.6586 1.2862 -172.8107 9.055 7.8301 -170.3043 -0.8522 179.2013 178.5756 -1.3708 178.1211 -1.6251 -0.7695 179.4843 -0.1039 -179.7983 179.8396 0.1452 -0.231 179.9933 179.5202 -0.2555 179.7568 -0.5259 -0.2703 179.447 -179.6924 1.008 0.3328 -178.9668 0.6614 -179.5655 -179.6451 0.128 134.0955 -46.7572 -106.3845 72.7628 13.8679 -166.9849 0.009 180.0188 -179.702 0.3078 -0.132 -179.8659 179.1633 -0.5707 0.1912 180.0095 -179.8187 -0.0004 -0.1288 -179.9473 179.6028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 0 282.1927999999998 AuxInfo=1/0/N:22,20,21,14,15,17,18,11,12,16,13,8,9,19,10,3,4,5,6,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.2,21.1/rA:35OO1NN2N2NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s5s6;;s1s8;s2s3s8;s8;s9;s3;s11;s12s14;s1;s13;s13;s4s5s16;s17;s18;s20s21;s11;s12;s3;s14;s15;s16;s16;s17;s18;s20;s21;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.156858 0.000000 2.731024 2.300929 0.000000 3.181247 3.694474 3.402388 0.000000 3.390903 4.918959 3.554447 2.273672 0.000000 4.231057 4.000338 3.754769 1.356606 2.156904 0.000000 4.334270 4.748837 3.858008 2.258026 1.293148 1.371992 0.000000 2.420780 2.373860 2.464498 3.448950 4.706028 4.441828 5.099927 0.000000 1.400975 3.640928 3.002855 3.390760 4.363519 4.585529 5.062528 1.402333 0.000000 2.981153 1.221190 1.402360 3.248747 4.240243 3.817574 4.381812 1.498276 2.587019 0.000000 3.687302 2.803204 3.685903 4.465178 6.018128 5.456478 6.299590 1.408555 2.403295 2.468922 0.000000 2.402122 4.801056 4.392261 4.350056 5.437040 5.655738 6.197606 2.456871 1.401734 3.866389 2.804401 0.000000 3.975672 2.891978 1.433693 4.067842 3.740691 3.933953 3.758719 3.834439 4.418852 2.520765 4.950452 5.814398 0.000000 4.170499 4.181846 4.873503 5.233098 6.840892 6.383864 7.246308 2.438998 2.773761 3.771342 1.394686 2.423472 6.217814 0.000000 3.672551 5.007974 5.158336 5.183957 6.593320 6.469495 7.202042 2.824173 2.406785 4.318546 2.424029 1.394895 6.581456 1.401059 0.000000 1.450795 4.860510 3.554561 2.557180 2.569748 3.601779 3.614717 3.419107 2.418604 3.832109 4.637014 3.113562 4.563726 5.039966 4.416205 0.000000 5.182811 2.794569 2.488713 4.774196 4.767601 4.423003 4.445880 4.498146 5.379341 3.016925 5.344192 6.752479 1.404736 6.711320 7.318475 5.761338 0.000000 4.319753 4.267920 2.427201 4.603418 3.513387 4.336797 3.695704 4.867213 5.128113 3.744748 6.112291 6.487736 1.411456 7.284391 7.445522 4.709640 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2.214414 4.800925 3.719317 5.102687 6.090487 4.333505 5.024913 6.495944 5.741445 1.495632 6.422818 4.632178 0.000000 6.357106 4.255567 3.775933 8.232007 6.408464 7.973370 6.910602 5.972068 6.782090 4.475251 6.858609 8.181184 2.445547 8.242077 8.824061 7.528818 1.412038 2.817820 7.286536 0.000000 5.635033 5.363942 3.724304 6.603501 4.644297 6.062802 4.863231 6.197458 6.511995 4.968579 7.411932 7.889241 2.455216 8.649491 8.855219 6.430696 2.836268 1.408544 5.787065 2.439571 0.000000 6.566489 5.328717 4.262341 7.874030 5.971195 7.394985 6.243269 6.675472 7.247663 5.270565 7.733159 8.654900 2.841384 9.065100 9.470797 7.536843 2.462509 2.450960 7.031856 1.413599 1.415394 0.000000 4.561952 2.322967 3.952491 8.068481 7.190896 8.856279 8.436861 2.140609 3.406263 2.580708 1.094943 3.906052 5.023844 2.191458 3.441102 5.859244 5.190971 6.306300 6.941089 6.561207 7.468437 7.588580 0.000000 2.741516 5.882125 5.122030 4.762664 5.043041 5.988675 6.186707 3.471074 2.189123 4.825569 3.905224 1.093663 6.490479 3.430412 2.165783 2.529209 7.603618 6.940708 4.006887 8.896879 8.342497 9.236115 4.999702 0.000000 1.843416 3.225443 1.029509 4.493567 2.994470 4.841444 4.140599 2.556277 2.567877 2.055305 3.950717 3.945159 2.093052 4.963364 4.956965 3.065032 3.397758 2.542416 3.282195 4.537738 3.947690 4.770838 4.427672 4.465445 0.000000 5.333946 4.785328 5.876842 8.577938 8.195497 9.632520 9.482298 3.459464 3.916967 4.656502 2.174495 3.440045 7.163395 1.094393 2.180681 6.198533 7.580964 8.278851 7.582593 8.978654 9.570189 9.892242 2.532698 4.335539 5.990591 0.000000 4.642352 6.119876 6.293683 7.203556 7.316501 8.421558 8.536450 3.952600 3.434659 5.466036 3.433565 2.170425 7.711310 2.182768 1.095364 4.912514 8.524365 8.504578 6.403266 9.917692 9.900454 10.549356 4.358341 2.481394 5.981204 2.522426 0.000000 2.112127 6.132618 4.526503 3.163638 2.987764 4.132265 4.123777 4.075772 2.772477 4.882838 5.085615 2.872477 5.619014 5.156714 4.207645 1.108456 6.957183 5.600922 2.159965 8.040052 6.911717 8.036585 6.068888 2.396740 3.585967 6.184318 4.729283 0.000000 2.132114 6.227959 4.770829 2.604136 3.427661 3.887071 4.320116 4.142681 2.784476 5.015439 5.120024 2.786626 5.908291 5.134315 4.132748 1.105702 7.188230 5.990744 2.126168 8.306886 7.305229 8.372981 6.124605 2.218000 3.876966 6.155428 4.616605 1.804737 0.000000 5.381187 2.179213 2.755375 8.025437 6.426683 8.135937 7.261118 4.285787 5.384593 2.784192 4.916455 6.699685 2.175200 6.324282 7.096287 6.767470 1.090921 3.445451 6.955121 2.188573 3.927110 3.456033 4.475764 7.573382 3.766008 6.961016 8.183444 7.261732 7.424480 0.000000 3.679746 4.871876 2.622997 4.624840 2.557016 4.291935 3.122872 4.823530 4.755683 4.005610 6.185584 6.046805 2.184856 7.231621 7.168330 4.301627 3.452697 1.096847 3.667902 3.914590 2.177643 3.445288 6.536419 6.353871 2.290168 8.249274 8.149817 4.762010 5.225439 4.347960 0.000000 7.307026 4.687592 4.667468 9.287191 7.498471 9.040767 7.994365 6.675871 7.614322 5.156273 7.410003 8.991898 3.434461 8.814988 9.522470 8.534246 2.165838 3.913971 8.347231 1.096162 3.434868 2.177684 6.967539 9.769173 5.509323 9.461146 10.615630 9.046461 9.281233 2.510382 5.010724 0.000000 6.157234 6.397571 4.589344 6.570409 4.631825 5.825223 4.576253 7.028039 7.177380 5.902859 8.300824 8.509589 3.444208 9.480292 9.568956 6.742644 3.932130 2.167454 5.891227 3.436811 1.095897 2.183065 8.435343 8.850030 4.625467 10.438580 10.581889 7.191003 7.630051 5.022930 2.497616 4.346554 0.000000 7.624776 6.343633 5.357687 8.712780 6.821720 8.114852 6.945182 7.767519 8.338143 6.351037 8.806074 9.744335 3.936887 10.147118 10.565622 8.541959 3.453615 3.444114 7.944391 2.183640 2.184473 1.095506 8.622968 10.309156 5.845215 10.959041 11.644041 9.036004 9.381354 4.361728 4.351115 2.514472 2.521057 0.000000 5.360924 8.875230 6.678555 2.102196 3.145127 1.020150 2.118186 7.697711 6.722329 7.724222 9.028554 7.311743 6.911854 9.486545 8.710636 4.509162 8.199564 6.039585 3.099424 8.658396 6.671098 7.990739 9.807767 6.857306 5.794909 10.567160 9.297503 5.069684 4.702425 8.951784 5.086299 9.708171 6.321063 8.625586 0.000000 0.2811432 0.2430062 0.1324158 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= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 12561 NPrTT= 65481 LenC2= 10811 LenP2D= 34454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.56D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 35 MxSgA2= 35. 1 Closed 1 0 1 -1001.93659849311 -1001.37458743383 0.562011059273 -1001.91674859363 -0.542161159793 -1002.21403019828 -0.297281604653 -1002.23256425933 -0.018534061050 -1002.25175070029 -0.019186440967 -1002.25402934022 -0.002278639924 -1002.25442171016 -0.000392369941 -1002.25443913207 -0.000017421910 -1002.25444451559 -0.000005383517 -1002.25438986657 0.000054649020 -1002.25438108359 0.000008782977 -1002.25439525504 -0.000014171445 -1002.25439590669 -0.000000651652 -1002.25439651257 -0.000000605883 -1002.25439658095 -0.000000068383 -1002.25439658346 -0.000000002507 -1002.25439658359 -0.000000000132 -1002.25439658367 -0.000000000073 -1002.25439658365 0.000000000018 -1002.25439658 20 9.984971401888e+02 -5.855132213972e+03 2.095589949123e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203120 IEndB= 203120 NGot= 402653184 MDV= 402527467 LenX= 402527467 LenY= 402466510 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. -1.09552697e+00 8.63270358e-01 -7.43280083e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 7 7 7 7 7 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 0.000911761 -0.008680676 0.014014914 0.009689404 -0.038785389 -0.057211573 0.005552316 -0.000296023 0.003160637 -0.027644416 -0.002147173 -0.000338519 -0.032828419 0.007397028 0.035070696 -0.014355348 0.000690934 0.007732198 0.056122318 -0.003254624 -0.030141863 -0.000146808 -0.005258876 -0.002487667 -0.003411714 -0.002022455 0.005355302 -0.002528994 0.035588647 0.056674849 0.001862712 -0.008668175 -0.006909744 0.000449390 0.001688543 0.000235215 -0.019385560 0.006919772 0.003043521 -0.006691263 -0.006513658 -0.005125993 -0.012416358 0.004403264 -0.000051539 0.005299284 0.013229217 0.008150304 -0.005728854 -0.010523080 -0.010761083 -0.002721349 0.000730049 0.001448420 0.022238585 0.006944218 -0.015800272 0.004223166 -0.005301364 -0.004747052 0.006364754 0.005093700 0.007385775 0.010696668 -0.002149085 0.000090070 0.001349247 0.001747056 0.000673280 -0.000557216 0.003649706 0.003488956 -0.003273852 -0.002905297 -0.007423164 -0.002655754 -0.002182301 -0.001210608 -0.003064514 0.000833292 0.000519568 0.001387513 0.004714063 -0.012560574 0.001347318 -0.000037157 0.000347722 0.001484153 0.002598100 0.002758193 -0.003097178 0.003725638 0.002693961 0.001345406 -0.002973307 -0.002498561 0.002301691 0.002135179 0.002489312 0.005894068 -0.001055815 0.000177794 0.001987842 0.000666049 0.001757525 0.057211573 0.013849673 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1002.27592473643 -1002.27623479713 -0.000310060704 -1002.27623998587 -0.000005188743 -1002.27624152091 -0.000001535038 -1002.27624374724 -0.000002226329 -1002.27633971116 -0.000095963915 -1002.27634349364 -0.000003782483 -1002.27634268433 0.000000809304 -1002.27634355371 -0.000000869378 -1002.27634358285 -0.000000029142 -1002.27634358314 -0.000000000282 -1002.27634358329 -0.000000000156 -1002.27634358333 -0.000000000039 -1002.27634358 13 9.976174467007e+02 -5.643502092221e+03 1.990175086988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203120 IEndB= 203120 NGot= 402653184 MDV= 402527467 LenX= 402527467 LenY= 402466510 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.828786 -18.725579 -14.149057 -14.117116 -14.098278 -14.076445 -14.024679 -10.010718 -10.006274 -10.000212 -9.991027 -9.939705 -9.930305 -9.926090 -9.925179 -9.913888 -9.913526 -9.894757 -9.892433 -9.891681 -9.890775 -9.884993 -1.093645 -1.003433 -0.939156 -0.915233 -0.853674 -0.847884 -0.793365 -0.756372 -0.728139 -0.701907 -0.677748 -0.664816 -0.663205 -0.660598 -0.605159 -0.588771 -0.566967 -0.556442 -0.542038 -0.539359 -0.515541 -0.501518 -0.477995 -0.475004 -0.462792 -0.451350 -0.449535 -0.428691 -0.425187 -0.413417 -0.392259 -0.382770 -0.380881 -0.372365 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0.565266 0.566835 0.594965 0.604103 0.611990 0.614677 0.621849 0.632435 0.633995 0.647281 0.660763 0.671913 0.678630 0.702704 0.708858 0.731539 0.743569 0.767238 0.786430 0.802558 0.834321 0.839754 0.865945 0.882889 0.886553 0.911799 0.930320 0.943827 0.949254 0.966490 0.977902 0.986030 1.000048 1.011683 1.022312 1.028668 1.038019 1.054285 1.092787 1.108478 1.131515 1.147345 1.155366 1.180490 1.218748 1.239648 1.247737 1.263201 1.264481 1.308872 1.319788 1.332860 1.367148 1.387366 1.422639 1.466669 1.476584 1.523868 1.740933 1.775950 22.261564 22.337182 22.403996 22.501964 22.563039 22.567112 22.574301 22.579434 22.604631 22.648541 22.656671 22.686023 22.700180 22.769577 22.792431 31.252653 31.372855 31.422692 31.468675 31.538982 41.527874 41.579479 29.116140 29.117424 22.044140 22.048160 22.047170 22.045674 22.043669 15.951868 15.957986 15.957027 15.955995 15.957079 15.953289 15.954301 15.955659 15.954862 15.954735 15.955989 15.955793 15.954172 15.956249 15.954538 1.924794 2.513361 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1.747331 1.833486 1.689000 1.696649 1.822899 1.969525 2.146266 1.900320 1.819568 1.776518 2.078477 2.248080 2.090486 2.091859 2.185001 2.293542 2.539828 1.884001 2.262917 2.131198 1.707792 1.846094 1.793260 2.014856 2.150420 1.969105 2.152063 2.123860 1.757897 2.061338 1.935723 2.732819 2.188286 2.329385 2.620228 2.292969 2.269965 2.505085 2.077105 2.354391 2.302733 1.960255 2.245663 2.688190 2.878848 2.421879 2.675009 2.561001 2.654176 2.665586 2.803224 2.675172 2.590962 2.814041 2.855360 2.890270 2.741562 2.901676 2.671611 2.978823 2.975397 2.898698 2.783747 3.073197 2.842184 2.930113 2.824882 2.687996 2.933758 2.773278 2.894247 2.673850 2.794447 2.894462 2.939151 2.746114 3.548205 3.671706 2.911300 3.715839 3.202613 2.952410 3.452789 3.302032 3.987561 2.980418 3.099961 5.077834 5.369838 57.410601 57.409210 57.412294 57.406846 57.406263 57.403698 57.404382 57.391151 57.401579 57.391928 57.395479 57.395738 57.396954 57.382703 57.381539 80.112066 80.065999 80.057493 80.053538 80.071114 105.842052 105.843943 9.976174467007D+02 PT24076.500S 2017-11-18T20:54:22.000+01:00 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 O O N N N N N 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 -0.326520 -0.239394 -0.508689 -0.042901 -0.131100 -0.329244 0.011364 0.117500 0.285961 0.114712 -0.343281 -0.370632 0.476540 -0.242770 -0.201339 -0.374002 -0.354178 -0.434495 0.138418 -0.232382 -0.205200 -0.258921 0.276466 0.250374 0.356928 0.238273 0.236103 0.253065 0.236967 0.302339 0.238442 0.228011 0.228603 0.230212 0.374770 0.00000 -14.07645 -14.02468 -10.01072 -10.00627 -10.00021 -9.99103 -9.93971 -9.93031 -9.92609 -9.92518 -9.91389 -9.91353 -9.89476 -9.89243 -9.89168 -9.89078 -9.88499 -1.09365 -1.00343 -0.93916 -0.91523 -0.85367 -0.84788 -0.79337 -0.75637 -0.72814 -0.70191 -0.67775 -0.66482 -0.66320 -0.66060 -0.60516 -0.58877 -0.56697 -0.55644 -0.54204 -0.53936 -0.51554 -0.50152 -0.47800 -0.47500 -0.46279 -0.45135 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82879 -18.72558 -14.14906 -14.11712 -14.09828 -14.07645 -14.02468 -10.01072 -10.00627 -10.00021 -9.99103 -9.93971 -9.93031 -9.92609 -9.92518 -9.91389 -9.91353 -9.89476 -9.89243 -9.89168 -9.89078 -9.88499 -1.09365 -1.00343 -0.93916 -0.91523 -0.85367 -0.84788 -0.79337 -0.75637 -0.72814 -0.70191 -0.67775 -0.66482 -0.66320 -0.66060 -0.60516 -0.58877 -0.56697 -0.55644 -0.54204 -0.53936 -0.51554 -0.50152 -0.47800 -0.47500 -0.46279 -0.45135 -0.44954 -0.42869 -0.42519 -0.41342 -0.39226 -0.38277 -0.38088 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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 N 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 N 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13230 0.85941 0.93727 0.91616 1.14058 0.97593 1.32189 0.38618 0.19394 0.47925 1.13250 0.85921 0.96980 0.86588 1.31704 1.02591 1.03832 0.45901 0.22434 0.39535 1.15914 0.83106 0.82306 0.76776 0.96720 1.02278 1.13310 0.11114 0.20168 0.46408 1.16012 0.82990 0.92035 0.81372 0.86477 0.97354 0.97340 0.05355 0.18535 0.25184 1.16009 0.82987 0.91706 0.82620 0.85965 0.99401 0.97089 0.01100 0.27040 0.28929 1.15944 0.83084 0.86897 0.68983 0.93190 1.04582 1.04991 0.16590 0.29303 0.31783 1.16044 0.82959 0.95126 0.84453 1.06843 0.81056 0.83637 0.20988 0.10559 0.17386 1.17432 0.81384 0.74697 0.51757 0.91224 0.89286 0.80854 -0.02174 -0.13675 0.24288 1.17446 0.81381 0.77164 0.33929 0.82656 0.87592 0.82308 -0.00627 -0.12643 0.19737 1.17450 0.81397 0.78459 0.26133 0.88124 0.85709 0.75684 0.10475 0.06402 0.17073 1.17441 0.81398 0.75676 0.56854 0.91227 0.96631 0.72390 -0.00968 0.18153 0.21634 1.17430 0.81412 0.74703 0.52185 0.89881 0.93943 0.80601 0.00435 0.14735 0.28513 1.17440 0.81410 0.76628 0.31279 0.81636 0.94469 0.80672 -0.10335 -0.18178 0.19043 1.17438 0.81415 0.75230 0.53499 0.93296 0.91808 0.76598 0.08666 0.02088 0.24692 1.17443 0.81410 0.75612 0.54059 0.93435 0.92014 0.74404 0.12695 -0.01021 0.23621 1.17433 0.81419 0.74529 0.63615 0.91991 0.70214 0.99603 0.11712 0.01386 0.17233 1.17436 0.81408 0.75278 0.54795 0.94051 0.91537 0.76654 0.06323 0.13715 0.23805 1.17434 0.81403 0.74834 0.57242 0.91428 0.93013 0.78203 0.09042 0.18692 0.24991 1.17441 0.81390 0.78705 0.36530 0.90382 0.84266 0.81541 -0.05958 0.10427 0.17119 1.17442 0.81412 0.75525 0.53248 0.91405 0.93230 0.75572 -0.02641 0.12319 0.24357 1.17442 0.81415 0.75586 0.51675 0.92099 0.92245 0.76078 0.04852 0.05039 0.24411 1.17441 0.81419 0.75353 0.52820 0.93192 0.90480 0.77012 0.14334 -0.00851 0.24560 0.50677 0.20661 0.51710 0.24295 0.47815 0.13161 0.51493 0.24905 0.51536 0.25288 0.50784 0.24581 0.50867 0.24820 0.50603 0.18550 0.51245 0.21637 0.51626 0.26168 0.51632 0.25962 0.51626 0.25983 0.48060 0.14896 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 O O N N N N N 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 -0.342896 -0.287364 -0.480997 -0.026540 -0.128475 -0.353470 0.009495 0.049277 0.310570 0.130950 -0.304366 -0.338375 0.459363 -0.247298 -0.236719 -0.291349 -0.350022 -0.462826 0.081563 -0.218695 -0.208413 -0.257599 0.286620 0.239950 0.390239 0.236015 0.231752 0.246353 0.243132 0.308476 0.271179 0.222055 0.224053 0.223914 0.370446 0.00000 -7.94798104e-01 2.99576793e+00 -3.61278065e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0202 7.6145 -0.9183 7.9312 -108.4186 -110.3022 -132.5803 2.3898 -5.6315 -5.7639 8.6818 6.7981 -15.4799 2.3898 -5.6315 -5.7639 -52.4476 151.3049 -8.1236 51.4627 6.9284 -2.8150 3.4831 20.5160 -30.2185 -22.9736 -4933.7640 -3923.1415 -255.3867 89.4785 -86.6703 354.7829 17.2628 -117.8325 176.7235 -1427.4568 -1068.6589 -794.4922 4.0609 -174.7344 82.6267 0 -1002.2763436 6.038E-9 5.607E-5 6.4547059,5.0542348,-11.5089407,1.7767432,-4.1868959,-4.2853254 C01 [X(C15H13N5O2)] -0.7947981 2.9957679 -0.3612781 @ -0.000073554 0.000022537 0.000108778 0.000005521 -0.000044177 -0.000028239 -0.000037493 0.000037820 0.000060052 -0.000149888 0.000014429 -0.000092828 -0.000049563 -0.000171418 0.000069292 0.000218212 -0.000082267 0.000135233 -0.000083526 0.000153372 -0.000154398 0.000054943 -0.000080018 -0.000003284 0.000042967 0.000049693 -0.000027841 -0.000019269 0.000075454 0.000006747 -0.000006548 0.000037987 0.000017322 0.000061588 0.000058127 0.000016528 -0.000004329 -0.000004656 0.000019906 -0.000029884 0.000024266 -0.000001065 -0.000017337 -0.000028558 -0.000004475 0.000135700 -0.000096389 -0.000136133 0.000000229 -0.000017015 0.000028922 0.000013126 -0.000022410 -0.000013678 0.000021300 0.000082659 0.000084547 -0.000007094 -0.000023443 -0.000037731 0.000005653 0.000029107 -0.000002537 -0.000013563 0.000017635 0.000010461 0.000010916 0.000003858 -0.000001719 -0.000033557 -0.000032513 -0.000021022 0.000000236 -0.000016178 -0.000057790 -0.000013812 0.000012613 0.000002644 -0.000011833 -0.000009343 0.000006226 -0.000001081 0.000014363 0.000017135 0.000005907 0.000003609 0.000013721 -0.000007563 0.000003969 -0.000017145 -0.000006034 0.000002921 -0.000001332 -0.000006431 -0.000006619 0.000018650 0.000003983 -0.000003378 -0.000009057 0.000002873 -0.000003460 0.000008622 -0.000010797 -0.000002577 -0.000014513 282.1927999999998 AuxInfo=1/0/N:22,20,21,14,15,17,18,11,12,16,13,8,9,19,10,3,4,5,6,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.2,21.1/rA:35OO1NN2N2NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s5s6;;s1s8;s2s3s8;s8;s9;s3;s11;s12s14;s1;s13;s13;s4s5s16;s17;s18;s20s21;s11;s12;s3;s14;s15;s16;s16;s17;s18;s20;s21;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000212267 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H13N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.1927999999998 0 1 AuxInfo=1/0/N:22,20,21,14,15,17,18,11,12,16,13,8,9,19,10,3,4,5,6,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.2,21.1/rA:35OO1NN2N2NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s5s6;;s1s8;s2s3s8;s8;s9;s3;s11;s12s14;s1;s13;s13;s4s5s16;s17;s18;s20s21;s11;s12;s3;s14;s15;s16;s16;s17;s18;s20;s21;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17857.inp" -scrdir="/scratch/" chk=000212267-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 000212267 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 16 16 14 14 14 14 14 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 15.9949146 15.9949146 14.0030740 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000206 0.000063 0.069380 0.022227 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.044433e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1653.4332457777 246 580 246 77 77 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 35 35 35 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 0 282.1927999999998 AuxInfo=1/0/N:22,20,21,14,15,17,18,11,12,16,13,8,9,19,10,3,4,5,6,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.2,21.1/rA:35OO1NN2N2NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s5s6;;s1s8;s2s3s8;s8;s9;s3;s11;s12s14;s1;s13;s13;s4s5s16;s17;s18;s20s21;s11;s12;s3;s14;s15;s16;s16;s17;s18;s20;s21;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.254778 0.000000 2.690286 2.346473 0.000000 3.557414 7.495676 5.466826 0.000000 2.915848 6.218993 3.938050 2.298619 0.000000 4.384849 7.964286 5.759292 1.366892 2.168191 0.000000 4.156228 7.314245 4.998557 2.320971 1.356716 1.388287 0.000000 2.424516 2.418073 2.476976 5.948950 5.099870 6.735054 6.355679 0.000000 1.418178 3.756499 3.021278 4.818711 4.301542 5.760286 5.568513 1.427841 0.000000 2.994066 1.274285 1.387343 6.272827 5.030138 6.787308 6.180261 1.520098 2.643881 0.000000 3.710311 2.764883 3.725162 7.196448 6.477679 8.072368 7.748932 1.418451 2.430309 2.482564 0.000000 2.476485 4.890999 4.428482 5.259238 5.183207 6.392358 6.414944 2.476603 1.414395 3.918912 2.811652 0.000000 3.921716 2.970079 1.423009 6.097465 4.322418 6.082624 5.121683 3.851114 4.432211 2.526251 4.993780 5.841179 0.000000 4.239800 4.171524 4.937803 7.510451 7.104900 8.546078 8.388529 2.473957 2.822604 3.810765 1.408468 2.445843 6.278821 0.000000 3.756636 5.054228 5.217342 6.653109 6.545890 7.797222 7.799268 2.857281 2.445460 4.371128 2.435798 1.411595 6.632141 1.411801 0.000000 1.467356 5.720104 4.031581 2.513251 2.561651 3.564981 3.658913 3.765868 2.477469 4.456820 4.907375 2.866231 5.111061 5.128110 4.277645 0.000000 5.171077 2.892670 2.508555 7.459556 5.728605 7.417271 6.452500 4.574730 5.452889 3.069048 5.451474 6.837307 1.422189 6.833495 7.429701 6.449197 0.000000 4.241096 4.369522 2.422587 5.590783 3.621722 5.285723 4.157496 4.865932 5.108687 3.753823 6.137686 6.481660 1.423930 7.323599 7.467044 5.110247 2.460821 0.000000 2.384964 6.353541 4.295736 1.368064 1.395032 2.112220 2.214413 4.800926 3.719317 5.102687 6.090487 4.333506 5.024913 6.495944 5.741445 1.495633 6.422819 4.632178 0.000000 6.357106 4.255566 3.775933 8.232006 6.408464 7.973369 6.910602 5.972068 6.782090 4.475252 6.858608 8.181184 2.445547 8.242076 8.824061 7.528818 1.412038 2.817820 7.286535 0.000000 5.635033 5.363941 3.724304 6.603501 4.644297 6.062801 4.863231 6.197459 6.511996 4.968580 7.411932 7.889241 2.455216 8.649491 8.855219 6.430696 2.836269 1.408544 5.787065 2.439571 0.000000 6.566489 5.328716 4.262341 7.874030 5.971195 7.394984 6.243268 6.675472 7.247663 5.270565 7.733158 8.654899 2.841384 9.065099 9.470797 7.536842 2.462509 2.450959 7.031856 1.413599 1.415394 0.000000 4.561951 2.322967 3.952490 8.068480 7.190896 8.856278 8.436860 2.140608 3.406262 2.580708 1.094942 3.906051 5.023843 2.191457 3.441101 5.859243 5.190970 6.306300 6.941089 6.561207 7.468436 7.588580 0.000000 2.741516 5.882126 5.122031 4.762664 5.043042 5.988675 6.186707 3.471075 2.189123 4.825569 3.905224 1.093663 6.490479 3.430412 2.165784 2.529209 7.603618 6.940709 4.006887 8.896879 8.342497 9.236115 4.999702 0.000000 1.843416 3.225443 1.029510 4.493567 2.994470 4.841443 4.140598 2.556278 2.567878 2.055305 3.950717 3.945160 2.093052 4.963364 4.956965 3.065031 3.397759 2.542416 3.282194 4.537738 3.947690 4.770838 4.427672 4.465445 0.000000 5.333945 4.785328 5.876841 8.577938 8.195497 9.632519 9.482297 3.459463 3.916967 4.656502 2.174495 3.440044 7.163395 1.094393 2.180680 6.198532 7.580964 8.278850 7.582593 8.978654 9.570188 9.892241 2.532698 4.335539 5.990591 0.000000 4.642351 6.119876 6.293683 7.203555 7.316501 8.421558 8.536449 3.952600 3.434658 5.466035 3.433565 2.170424 7.711309 2.182768 1.095364 4.912513 8.524365 8.504577 6.403266 9.917691 9.900454 10.549355 4.358341 2.481394 5.981204 2.522426 0.000000 2.112127 6.132618 4.526504 3.163638 2.987764 4.132264 4.123776 4.075773 2.772477 4.882838 5.085615 2.872478 5.619014 5.156714 4.207645 1.108456 6.957183 5.600922 2.159965 8.040052 6.911717 8.036585 6.068888 2.396740 3.585967 6.184318 4.729283 0.000000 2.132114 6.227960 4.770829 2.604136 3.427661 3.887071 4.320115 4.142681 2.784476 5.015439 5.120024 2.786626 5.908292 5.134316 4.132749 1.105702 7.188231 5.990744 2.126169 8.306886 7.305229 8.372981 6.124605 2.218000 3.876966 6.155428 4.616605 1.804738 0.000000 5.381188 2.179213 2.755374 8.025437 6.426683 8.135936 7.261117 4.285787 5.384593 2.784192 4.916455 6.699685 2.175200 6.324283 7.096287 6.767469 1.090920 3.445450 6.955121 2.188573 3.927110 3.456032 4.475764 7.573382 3.766008 6.961016 8.183444 7.261732 7.424481 0.000000 3.679746 4.871876 2.622997 4.624840 2.557016 4.291935 3.122872 4.823531 4.755683 4.005610 6.185584 6.046805 2.184856 7.231621 7.168330 4.301628 3.452698 1.096847 3.667902 3.914589 2.177643 3.445287 6.536418 6.353871 2.290168 8.249273 8.149816 4.762011 5.225440 4.347960 0.000000 7.307026 4.687591 4.667467 9.287191 7.498471 9.040766 7.994365 6.675870 7.614322 5.156273 7.410003 8.991898 3.434461 8.814988 9.522469 8.534245 2.165837 3.913971 8.347231 1.096162 3.434868 2.177684 6.967538 9.769173 5.509323 9.461145 10.615630 9.046460 9.281233 2.510381 5.010723 0.000000 6.157234 6.397571 4.589344 6.570409 4.631825 5.825222 4.576252 7.028039 7.177380 5.902859 8.300823 8.509589 3.444208 9.480292 9.568956 6.742644 3.932130 2.167454 5.891226 3.436811 1.095896 2.183065 8.435343 8.850030 4.625467 10.438580 10.581888 7.191003 7.630051 5.022930 2.497616 4.346554 0.000000 7.624776 6.343632 5.357687 8.712780 6.821720 8.114852 6.945181 7.767519 8.338143 6.351038 8.806073 9.744335 3.936887 10.147118 10.565622 8.541959 3.453615 3.444113 7.944391 2.183640 2.184473 1.095506 8.622968 10.309156 5.845215 10.959041 11.644041 9.036004 9.381354 4.361728 4.351115 2.514472 2.521058 0.000000 5.360924 8.875230 6.678555 2.102196 3.145126 1.020149 2.118186 7.697711 6.722329 7.724221 9.028553 7.311743 6.911854 9.486545 8.710635 4.509162 8.199563 6.039584 3.099423 8.658396 6.671098 7.990738 9.807766 6.857305 5.794908 10.567159 9.297502 5.069683 4.702425 8.951783 5.086299 9.708170 6.321063 8.625585 0.000000 C15H13N5O2 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 0 282.1927999999998 AuxInfo=1/0/N:22,20,21,14,15,17,18,11,12,16,13,8,9,19,10,3,4,5,6,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.2,21.1/rA:35OO1NN2N2NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s5s6;;s1s8;s2s3s8;s8;s9;s3;s11;s12s14;s1;s13;s13;s4s5s16;s17;s18;s20s21;s11;s12;s3;s14;s15;s16;s16;s17;s18;s20;s21;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2811432 0.2430062 0.1324158 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= 12561 NPrTT= 65481 LenC2= 10811 LenP2D= 34454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.56D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 35 MxSgA2= 35. 1 Closed 1 0 1 -1001.95763709354 -1001.27685494635 0.680782147190 -1001.90740596559 -0.630551019245 -1002.22162985051 -0.314223884914 -1002.24760060011 -0.025970749604 -1002.27245678041 -0.024856180296 -1002.27560852156 -0.003151741148 -1002.27627587325 -0.000667351699 -1002.27630376962 -0.000027896364 -1002.27631228015 -0.000008510528 -1002.27636112341 -0.000048843262 -1002.27634715038 0.000013973031 -1002.27636679310 -0.000019642723 -1002.27636686160 -0.000000068498 -1002.27636730381 -0.000000442214 -1002.27636732999 -0.000000026182 -1002.27636733207 -0.000000002078 -1002.27636733213 -0.000000000055 -1002.27636733220 -0.000000000072 -1002.27636733 19 9.976172191579e+02 -5.643501597342e+03 1.990174765074e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203524 IEndB= 203524 NGot= 402653184 MDV= 402527063 LenX= 402527063 LenY= 402466106 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 7.34D+02 1.58D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 2.21D+02 3.68D+00. 105 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.27D+00 1.23D-01. 105 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 7.56D-04 2.97D-03. 90 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 2.19D-07 3.78D-05. 23 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.56D-11 4.23D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 2.53D-15 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 536 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.885 -16.264 231.963 1.131 -3.609 91.237 570.074 -36.080 475.136 12.556 -13.589 159.520 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4016S 2017-11-18T21:11:13.000+01:00 -18.82879 -18.72558 -14.14907 -14.11712 -14.09829 -14.07646 -14.02468 -10.01073 -10.00627 -10.00022 -9.99103 -9.93971 -9.93030 -9.92609 -9.92518 -9.91389 -9.91353 -9.89476 -9.89243 -9.89168 -9.89078 -9.88499 -1.09365 -1.00344 -0.93916 -0.91524 -0.85368 -0.84788 -0.79337 -0.75637 -0.72814 -0.70191 -0.67775 -0.66482 -0.66321 -0.66060 -0.60516 -0.58877 -0.56697 -0.55644 -0.54204 -0.53936 -0.51554 -0.50152 -0.47800 -0.47500 -0.46279 -0.45135 -0.44954 -0.42869 -0.42519 -0.41342 -0.39226 -0.38277 -0.38088 -0.37237 -0.36252 -0.35867 -0.35284 -0.34913 -0.34522 -0.32952 -0.32540 -0.31520 -0.31246 -0.30662 -0.30226 -0.29895 -0.29611 -0.28946 -0.27789 -0.25889 -0.23622 -0.21838 -0.21240 -0.19799 -0.18257 -0.11523 -0.07801 -0.06913 -0.04378 -0.02361 -0.01995 0.01190 0.02215 0.02943 0.06074 0.07630 0.08918 0.10379 0.10488 0.11275 0.11731 0.12078 0.12526 0.12712 0.13449 0.14370 0.14740 0.15212 0.15526 0.16259 0.17241 0.18066 0.18280 0.18427 0.19623 0.20362 0.21315 0.23353 0.23772 0.24123 0.24871 0.25317 0.26815 0.27325 0.27603 0.27794 0.28362 0.28834 0.29562 0.30067 0.30250 0.30287 0.31529 0.32569 0.33930 0.34224 0.34457 0.34748 0.35174 0.35745 0.35883 0.36338 0.37236 0.38086 0.38307 0.38579 0.39267 0.39819 0.40146 0.40511 0.40723 0.41195 0.41868 0.42697 0.42926 0.43027 0.43771 0.44662 0.44968 0.45266 0.46246 0.46284 0.46955 0.47067 0.48015 0.49353 0.51773 0.52012 0.53091 0.53727 0.54754 0.56011 0.56525 0.56680 0.59494 0.60408 0.61198 0.61467 0.62183 0.63240 0.63398 0.64726 0.66075 0.67189 0.67871 0.70270 0.70884 0.73154 0.74356 0.76723 0.78642 0.80257 0.83430 0.83973 0.86592 0.88288 0.88654 0.91179 0.93031 0.94382 0.94925 0.96648 0.97791 0.98598 1.00002 1.01169 1.02229 1.02866 1.03799 1.05424 1.09278 1.10846 1.13152 1.14742 1.15536 1.18049 1.21873 1.23962 1.24773 1.26313 1.26445 1.30885 1.31978 1.33283 1.36715 1.38734 1.42263 1.46667 1.47656 1.52385 1.74093 1.77594 22.26156 22.33718 22.40399 22.50196 22.56304 22.56711 22.57430 22.57943 22.60463 22.64854 22.65667 22.68602 22.70018 22.76957 22.79243 31.25265 31.37285 31.42268 31.46866 31.53898 41.52787 41.57948 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 O O N N N N N 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 -0.342801 -0.287409 -0.481029 -0.026502 -0.128424 -0.353451 0.009516 0.049196 0.310269 0.130882 -0.304267 -0.338162 0.459447 -0.247295 -0.236723 -0.291297 -0.349930 -0.462952 0.081402 -0.218763 -0.208363 -0.257614 0.286590 0.239917 0.390330 0.236012 0.231757 0.246350 0.243119 0.308448 0.271263 0.222086 0.224025 0.223926 0.370450 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 O N N N N N C C C C C C C C C C C C C C C -0.342801 -0.287409 -0.090699 -0.026502 -0.128424 0.016999 0.009516 0.049196 0.310269 0.130882 -0.017677 -0.098245 0.459447 -0.011283 -0.004966 0.198172 -0.041482 -0.191690 0.081402 0.003323 0.015661 -0.033689 0.00000 1.37238129e+00 2.80080795e+00 9.46291455e-02 3.12884624e+02 -1.62640533e+01 2.31963270e+02 1.13106090e+00 -3.60946567e+00 9.12367444e+01 -4.2162 -0.0004 0.0003 0.0005 2.6055 4.7528 20.1398 30.2100 43.5485 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.9689 30.1149 43.5358 51.6420 60.7279 84.2064 92.6184 108.0763 138.5171 171.6222 219.7294 230.1442 246.0919 281.2636 313.5973 331.2916 361.1527 411.6368 412.5755 439.2299 509.3145 514.4198 532.2753 574.7487 584.6811 614.7605 647.2272 654.6577 672.3442 701.6643 703.0964 734.1794 751.6574 759.7406 766.9804 767.9800 808.3681 815.9086 826.1338 860.6406 862.8794 867.5158 917.7165 932.4132 958.1197 961.8070 979.7238 983.5220 985.6177 995.3057 1000.0705 1002.5584 1015.5615 1026.0846 1044.2983 1073.5153 1093.6186 1102.0556 1125.2504 1146.7289 1170.6538 1172.7307 1175.0696 1192.8684 1200.0692 1227.4552 1267.2284 1273.6164 1279.4787 1326.7761 1352.8215 1380.6593 1388.0225 1405.8005 1428.4955 1436.5432 1460.7602 1477.4349 1485.3832 1488.8255 1536.6650 1571.3834 1594.9732 1601.2827 1616.1023 1621.9143 2978.4237 3049.4892 3121.3872 3129.4979 3137.0959 3141.9618 3151.7833 3161.2211 3163.4856 3174.3110 3197.3129 3405.2497 3602.4387 6.8112 6.6591 5.8341 7.6526 4.6937 5.1391 5.9003 4.7539 5.0277 6.4898 6.2527 6.3761 5.6624 4.4982 3.4634 5.2916 9.1500 2.9962 7.3964 3.5767 4.8898 3.9013 3.5387 6.5663 8.2031 6.4527 10.2941 6.5297 4.2474 3.3517 2.7770 1.1476 2.9922 4.6395 1.5530 1.6190 2.4605 1.7629 5.6565 1.4396 1.4865 3.5148 5.8040 1.4343 5.8342 1.4904 8.4009 2.6049 1.9010 1.8645 1.3024 1.3402 8.8428 2.3300 2.4384 2.7401 1.8138 6.8172 1.8821 6.5692 1.0896 1.3491 1.3256 1.1251 2.6897 2.6902 1.8553 2.3360 1.6421 1.4177 1.4121 6.8462 7.0639 1.5802 2.3389 2.4165 1.6288 1.4555 5.0236 2.6254 2.5587 5.3012 7.7520 5.0728 5.4188 3.1606 1.0587 1.1033 1.0858 1.0889 1.0859 1.0944 1.0896 1.1002 1.0936 1.1001 1.0947 1.0790 1.0850 0.0016 0.0036 0.0065 0.0120 0.0102 0.0215 0.0298 0.0327 0.0568 0.1126 0.1779 0.1990 0.2020 0.2097 0.2007 0.3422 0.7032 0.2991 0.7418 0.4066 0.7473 0.6083 0.5907 1.2780 1.6522 1.4368 2.5407 1.6488 1.1312 0.9723 0.8088 0.3645 0.9960 1.5778 0.5382 0.5626 0.9473 0.6915 2.2746 0.6283 0.6521 1.5585 2.8800 0.7347 3.1555 0.8123 4.7510 1.4846 1.0880 1.0882 0.7674 0.7937 5.3734 1.4453 1.5667 1.8605 1.2781 4.8783 1.4041 5.0896 0.8798 1.0932 1.0785 0.9432 2.2823 2.3881 1.7554 2.2325 1.5839 1.4703 1.5227 7.6891 8.0184 1.8400 2.8120 2.9382 2.0477 1.8718 6.5305 3.4287 3.5598 7.7124 11.6191 7.6636 8.3385 4.8987 5.5337 6.0449 6.2330 6.2832 6.2962 6.3653 6.3774 6.4777 6.4482 6.5309 6.5938 7.3719 8.2961 2.2562 2.8131 2.3833 0.9155 0.4017 0.3592 1.2983 4.5071 0.0842 2.8106 2.7758 3.8777 1.6112 0.1639 11.4953 0.9246 9.0614 0.0822 1.5228 0.2068 16.2480 19.8960 1.4946 7.3666 2.2827 0.6042 4.5658 1.6054 5.6155 13.4479 27.7977 123.8874 23.5839 11.4696 4.9070 96.3777 55.0738 65.2187 17.4293 3.7368 1.1498 13.3480 6.7769 21.4896 7.6221 1.1453 65.2065 1.9228 4.2713 3.8533 3.5782 2.0301 6.6838 3.4730 27.4505 53.1402 6.9598 16.1853 19.2808 5.4703 2.1610 36.5413 7.6305 0.7814 114.6386 29.2888 8.6397 66.9336 27.8064 37.7655 4.2482 7.3049 32.0351 16.5531 1.7134 91.5923 42.8416 5.0715 6.9678 108.3283 345.6206 28.8504 86.1578 70.0454 7.1697 97.2551 29.0460 10.9934 3.0068 9.8429 2.3638 17.7939 9.4181 40.1414 14.3260 25.9963 7.9330 189.9328 137.1175 8 8 7 7 7 7 7 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 0.00 -0.01 -0.08 0.01 0.03 0.16 0.02 0.00 -0.02 -0.12 -0.21 0.28 0.06 0.14 -0.26 -0.09 -0.17 0.23 0.01 0.04 -0.09 0.01 0.00 0.02 0.01 0.00 -0.05 0.01 0.01 0.06 0.01 0.00 0.05 0.00 -0.01 -0.09 0.02 0.02 -0.01 0.01 0.00 0.01 0.00 0.00 -0.06 -0.01 0.00 -0.09 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