Gaussian 09 GINC-KIMIK2029 CBGUSER 000276670 EM64L-G09RevD.01 21-Mar-2018 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 329.65319999999974 0 1 AuxInfo=1/0/N:23,18,20,14,16,24,22,8,13,15,9,10,17,19,11,12,21,1,5,7,6,3,4,2/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,22.1,23.1/rA:40ClOO1O1NNN2CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;;s8;s8;s9;s10s11;s9;s11;s10;s12;s5s13;s14s17;s2s15;s16s19;s3s5s6;s6;s2;s1s22;s8;s8;s13;s14;s15;s16;s18;s20;s5;s22;s22;s23;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1740.inp" -scrdir="/scratch/" chk=000276670.chk nprocshared=4 mem=7GB #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 000276670 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 35 16 16 16 14 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 5 5 5 6 6 6 8 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 19 20 22 22 22 23 23 23 24 24 24 19 23 21 7 17 21 33 7 21 22 9 10 25 26 11 13 12 15 12 14 16 17 27 18 28 19 29 20 30 18 31 20 32 24 34 35 36 37 38 39 40 1.7879 1.3758 1.448 1.2148 1.1897 1.4398 1.3946 1.0279 1.3549 1.4719 1.5 1.511 1.512 1.1075 1.1075 1.4311 1.3821 1.4271 1.3861 1.4645 1.3876 1.393 1.4118 1.0936 1.403 1.0885 1.4085 1.0826 1.3962 1.0889 1.4061 1.0879 1.4093 1.0876 1.5273 1.1165 1.1167 1.0936 1.0982 1.0936 1.106 1.1106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 17 17 21 7 7 21 4 9 9 9 10 10 25 8 8 11 8 8 12 9 9 12 10 10 11 9 9 17 11 11 18 10 10 19 12 12 20 5 5 13 14 14 17 2 2 15 16 16 19 3 3 5 6 6 6 24 24 34 2 2 2 36 36 37 1 1 1 22 22 39 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 21 33 33 21 22 22 6 10 25 26 25 26 26 11 13 13 12 15 15 12 14 14 11 16 16 17 27 27 18 28 28 19 29 29 20 30 30 13 18 18 17 31 31 15 20 20 19 32 32 5 6 6 24 34 35 34 35 35 36 37 38 37 38 38 22 39 40 39 40 40 118.1329 124.5412 115.8243 119.6214 120.7267 123.4693 115.7863 118.7657 102.9484 111.8568 111.8607 111.9655 111.9696 106.3795 110.0879 128.4688 121.4433 110.2398 128.2626 121.4976 108.3577 120.1683 131.474 108.3662 120.467 131.1668 117.6198 121.1243 121.2559 119.0686 120.9433 119.9881 116.7748 121.1859 122.0393 119.0706 120.7063 120.2231 122.1334 116.3153 121.5509 120.1491 118.9428 120.9082 124.9116 112.3751 122.7133 119.4767 121.299 119.2242 126.2221 117.8277 115.949 110.3598 109.1532 108.6883 110.3639 111.0352 107.1579 110.3453 101.7101 110.3456 110.9705 112.0441 110.9706 107.7602 107.9874 108.0395 112.6141 111.5207 108.756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 19 19 19 21 21 33 33 17 17 33 33 21 22 7 7 22 22 7 7 7 21 21 21 10 10 25 25 26 26 9 9 25 25 26 26 8 8 13 13 8 8 11 11 8 8 15 15 8 8 12 12 9 9 14 14 9 9 12 12 10 10 11 11 9 9 27 27 11 11 28 28 10 10 29 29 12 12 30 30 5 5 13 13 2 2 15 15 6 6 6 34 34 34 35 35 35 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 22 22 22 22 22 22 22 22 22 19 19 23 23 23 17 17 17 17 21 21 21 21 7 7 21 21 21 21 22 22 22 22 22 22 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 24 24 24 24 24 24 24 24 24 15 20 36 37 38 13 18 13 18 3 6 3 6 4 4 3 5 3 5 24 34 35 24 34 35 11 13 11 13 11 13 12 15 12 15 12 15 12 14 12 14 17 27 17 27 11 16 11 16 19 29 19 29 10 16 10 16 18 28 18 28 20 30 20 30 5 18 5 18 17 31 17 31 2 20 2 20 19 32 19 32 14 31 14 31 16 32 16 32 1 39 40 1 39 40 1 39 40 -0.0038 179.9969 -62.181 -179.9996 62.1817 -2.2811 177.9484 179.0436 -0.7269 0.9366 -179.4621 179.5648 -0.8339 178.5645 0.1617 -172.1621 8.2016 6.3582 -173.2781 100.261 -138.2853 -21.7239 -78.2141 43.2396 159.801 -0.006 -179.9923 120.3758 -59.6106 -120.3946 59.619 0.0037 -179.997 -120.3034 59.696 120.3175 -59.6831 0.0061 -179.9914 179.9936 -0.0039 179.9963 0.0143 0.0113 -179.9706 -0.0003 179.9992 -179.9996 -0.0002 -179.9993 -0.0006 -0.0001 179.9987 -0.0036 179.997 179.9935 -0.0059 -0.0201 179.9964 179.9831 -0.0004 0.0007 -179.999 180.0 0.0003 -179.7534 0.0052 0.2285 179.9871 0.0362 -179.9615 -179.9801 0.0222 -179.9993 -0.0001 0.0019 -179.9989 -0.0009 -179.9999 179.9988 -0.0002 179.7426 -0.2597 -0.0293 179.9684 179.9999 -0.001 0.0007 179.9997 -175.4084 -56.4163 66.1775 63.8591 -177.1488 -54.555 -54.8187 64.1734 -173.2328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 240 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 40 40 40 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= 16290 NPrTT= 83172 LenC2= 12331 LenP2D= 38599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.57D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00304 0.00634 0.00809 0.00887 0.01003 0.01018 0.01278 0.01340 0.01508 0.01605 0.01706 0.01758 0.01817 0.01910 0.01955 0.01983 0.02025 0.02028 0.02056 0.02064 0.02133 0.02153 0.02159 0.02162 0.02164 0.02327 0.03187 0.04072 0.04254 0.04440 0.04629 0.04819 0.05933 0.07078 0.08518 0.09078 0.09305 0.09883 0.10590 0.11950 0.13601 0.14852 0.15205 0.15452 0.15945 0.15983 0.15998 0.16000 0.16010 0.16012 0.16075 0.16274 0.16592 0.18534 0.19130 0.21338 0.22412 0.22469 0.22921 0.23480 0.23664 0.24133 0.24440 0.24637 0.24699 0.24770 0.24976 0.25405 0.26983 0.28988 0.29314 0.30184 0.30608 0.30994 0.31530 0.32060 0.32360 0.32799 0.32886 0.32912 0.32981 0.33893 0.34396 0.34448 0.34638 0.34934 0.35028 0.35058 0.35121 0.35405 0.35925 0.36186 0.36842 0.38988 0.39431 0.40835 0.42154 0.42904 0.43023 0.43464 0.43528 0.44224 0.45109 0.45517 0.46041 0.46911 0.47346 0.48695 0.49783 0.52142 0.67749 0.82829 0.94194 RFO step: Lambda=-1.80737095D-08. 1 2 0.00082924 0.00000062 0.00000048 0.00000001 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 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 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 3.55878 2.65302 2.76719 2.38385 2.41307 2.69334 2.59498 1.94367 2.64629 2.76703 2.79698 2.88152 2.88234 2.09316 2.09321 2.70082 2.64870 2.69512 2.65749 2.78017 2.67055 2.67565 2.68965 2.06355 2.66210 2.06949 2.68457 2.06796 2.65803 2.07029 2.68942 2.07347 2.68713 2.06752 2.90626 2.07931 2.08453 2.09307 2.07824 2.09302 2.07720 2.07689 2.05387 2.23092 2.05080 2.00145 2.04665 2.14421 2.09233 2.00862 1.79674 1.94978 1.95060 1.95484 1.95500 1.85930 1.91543 2.24293 2.12482 1.91868 2.24679 2.11772 1.89784 2.08903 2.29632 1.89610 2.09282 2.29427 2.06181 2.12970 2.09168 2.07930 2.11405 2.08984 2.06223 2.10316 2.11779 2.08179 2.11276 2.08863 2.14579 2.03387 2.10353 2.10789 2.08994 2.08535 2.17029 2.00246 2.11043 2.10137 2.12130 2.06051 2.23886 2.07603 1.96829 1.93357 1.87892 1.87707 1.92172 1.92279 1.92893 1.94343 1.83525 1.94304 1.91400 1.91256 1.91412 1.89119 1.84911 1.85049 1.96258 1.95365 1.94915 0.00351 -3.13841 -1.06987 -3.14151 1.07009 -0.01391 3.12983 3.13154 -0.00790 -0.00076 -3.13849 3.13706 -0.00066 3.11490 -0.02859 -3.11589 0.02223 0.02753 -3.11754 1.56397 -2.61710 -0.53830 -1.57956 0.52255 2.60136 -0.00003 -3.14039 2.10056 -1.03981 -2.10121 1.04161 -0.00002 3.14048 -2.09713 1.04337 2.09813 -1.04455 0.00007 -3.14088 3.14053 -0.00042 3.14032 -0.00060 0.00009 -3.14084 0.00007 3.14065 -3.14053 0.00006 -3.14032 0.00100 0.00007 3.14139 -0.00008 -3.14051 3.14077 0.00034 0.00046 -3.14129 -3.14032 0.00111 -0.00022 -3.14131 3.14009 -0.00099 -3.13917 0.00019 0.00177 3.14113 -0.00019 3.14107 3.14156 -0.00036 3.14122 -0.00003 -0.00010 -3.14134 0.00027 -3.14136 3.14136 -0.00026 3.13936 -0.00190 -0.00014 -3.14141 -3.14142 0.00021 -0.00014 3.14148 -3.13315 -1.09526 1.11561 1.07358 3.11147 -0.96085 -1.05831 0.97958 -3.09274 -0.00003 0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00002 -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 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00005 -0.00001 -0.00002 -0.00002 -0.00002 -0.00026 -0.00022 -0.00032 -0.00021 -0.00017 -0.00027 -0.00028 -0.00024 -0.00034 -0.00022 0.00003 0.00004 -0.00004 0.00009 -0.00005 -0.00006 0.00000 -0.00022 0.00006 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00005 0.00002 -0.00001 0.00002 0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00004 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00003 0.00020 -0.00008 -0.00001 0.00010 0.00006 -0.00005 -0.00001 -0.00004 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00006 0.00004 0.00002 -0.00001 -0.00001 -0.00004 -0.00002 0.00006 -0.00002 0.00001 0.00001 0.00008 -0.00006 -0.00002 0.00000 0.00002 -0.00001 -0.00004 0.00004 0.00000 -0.00010 -0.00003 0.00013 -0.00009 -0.00004 0.00012 0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00002 0.00004 0.00000 0.00009 -0.00004 -0.00009 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00004 0.00023 0.00011 0.00028 0.00017 0.00020 0.00011 0.00015 0.00006 0.00000 0.00049 0.00024 0.00032 -0.00024 -0.00016 -0.00232 -0.00250 -0.00231 -0.00182 -0.00199 -0.00180 -0.00003 -0.00010 -0.00004 -0.00011 -0.00002 -0.00009 0.00002 0.00003 0.00002 0.00002 0.00002 0.00003 0.00003 -0.00001 0.00009 0.00005 0.00005 0.00007 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00005 0.00004 0.00000 -0.00004 -0.00004 -0.00009 -0.00010 -0.00001 -0.00001 0.00003 0.00003 -0.00014 -0.00002 -0.00016 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00014 0.00013 0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00056 -0.00056 -0.00064 -0.00041 -0.00041 -0.00050 -0.00048 -0.00047 -0.00056 3.55856 2.65305 2.76723 2.38381 2.41316 2.69329 2.59492 1.94368 2.64607 2.76709 2.79698 2.88154 2.88233 2.09317 2.09321 2.70087 2.64867 2.69512 2.65749 2.78017 2.67054 2.67564 2.68960 2.06357 2.66209 2.06951 2.68461 2.06794 2.65803 2.07031 2.68941 2.07348 2.68712 2.06753 2.90627 2.07926 2.08451 2.09308 2.07825 2.09303 2.07720 2.07692 2.05406 2.23084 2.05079 2.00155 2.04671 2.14416 2.09232 2.00857 1.79671 1.94980 1.95062 1.95483 1.95499 1.85930 1.91544 2.24293 2.12481 1.91871 2.24677 2.11771 1.89783 2.08905 2.29631 1.89609 2.09282 2.29428 2.06177 2.12972 2.09169 2.07927 2.11405 2.08986 2.06225 2.10311 2.11783 2.08182 2.11275 2.08862 2.14575 2.03384 2.10359 2.10787 2.08995 2.08536 2.17037 2.00240 2.11041 2.10137 2.12132 2.06050 2.23882 2.07607 1.96829 1.93347 1.87889 1.87720 1.92164 1.92276 1.92904 1.94344 1.83526 1.94305 1.91397 1.91259 1.91410 1.89123 1.84912 1.85058 1.96254 1.95357 1.94916 0.00351 -3.13840 -1.06988 -3.14150 1.07012 -0.01368 3.12994 3.13183 -0.00773 -0.00056 -3.13837 3.13721 -0.00060 3.11489 -0.02810 -3.11565 0.02255 0.02729 -3.11769 1.56165 -2.61960 -0.54060 -1.58138 0.52056 2.59956 -0.00006 -3.14049 2.10051 -1.03992 -2.10123 1.04153 0.00000 3.14051 -2.09711 1.04340 2.09816 -1.04452 0.00010 -3.14090 3.14062 -0.00037 3.14038 -0.00053 0.00007 -3.14084 0.00006 3.14068 -3.14054 0.00007 -3.14034 0.00098 0.00005 3.14138 -0.00010 -3.14056 3.14080 0.00034 0.00043 -3.14134 -3.14040 0.00101 -0.00024 -3.14132 3.14012 -0.00096 -3.13931 0.00017 0.00161 3.14109 -0.00020 3.14108 3.14157 -0.00034 3.14123 -0.00002 -0.00009 -3.14135 0.00027 -3.14135 3.14136 -0.00026 3.13950 -0.00177 -0.00011 -3.14138 -3.14142 0.00020 -0.00014 3.14148 -3.13371 -1.09582 1.11496 1.07317 3.11106 -0.96134 -1.05879 0.97910 -3.09330 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000007 0.004126 0.000829 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.691298e-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 1 2 2 3 4 5 5 5 6 6 6 8 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 19 20 22 22 22 23 23 23 24 24 24 19 23 21 7 17 21 33 7 21 22 9 10 25 26 11 13 12 15 12 14 16 17 27 18 28 19 29 20 30 18 31 20 32 24 34 35 36 37 38 39 40 1.8832 1.4039 1.4643 1.2615 1.2769 1.4253 1.3732 1.0285 1.4004 1.4642 1.4801 1.5248 1.5253 1.1077 1.1077 1.4292 1.4016 1.4262 1.4063 1.4712 1.4132 1.4159 1.4233 1.092 1.4087 1.0951 1.4206 1.0943 1.4066 1.0956 1.4232 1.0972 1.422 1.0941 1.5379 1.1003 1.1031 1.1076 1.0998 1.1076 1.0992 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 17 17 21 7 7 21 4 9 9 9 10 10 25 8 8 11 8 8 12 9 9 12 10 10 11 9 9 17 11 11 18 10 10 19 12 12 20 5 5 13 14 14 17 2 2 15 16 16 19 3 3 5 6 6 6 24 24 34 2 2 2 36 36 37 1 1 1 22 22 39 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 21 33 33 21 22 22 6 10 25 26 25 26 26 11 13 13 12 15 15 12 14 14 11 16 16 17 27 27 18 28 28 19 29 29 20 30 30 13 18 18 17 31 31 15 20 20 19 32 32 5 6 6 24 34 35 34 35 35 36 37 38 37 38 38 22 39 40 39 40 40 117.6779 127.8226 117.5022 114.6749 117.2643 122.8542 119.8814 115.0852 102.9454 111.7143 111.7613 112.0043 112.0131 106.5302 109.7463 128.5107 121.743 109.9321 128.7315 121.3364 108.738 119.6926 131.5694 108.6383 119.9098 131.4519 118.1328 122.0228 119.8444 119.1349 121.126 119.7391 118.1571 120.5024 121.3405 119.2779 121.0523 119.6697 122.9444 116.5321 120.5233 120.7735 119.7449 119.4817 124.3485 114.7325 120.919 120.3997 121.5416 118.0587 128.2771 118.9479 112.7747 110.7852 107.654 107.5479 110.1066 110.1679 110.5194 111.3504 105.1524 111.328 109.6641 109.5815 109.6711 108.3571 105.9464 106.0251 112.4477 111.9362 111.678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 19 19 19 21 21 33 33 17 17 33 33 21 22 7 7 22 22 7 7 7 21 21 21 10 10 25 25 26 26 9 9 25 25 26 26 8 8 13 13 8 8 11 11 8 8 15 15 8 8 12 12 9 9 14 14 9 9 12 12 10 10 11 11 9 9 27 27 11 11 28 28 10 10 29 29 12 12 30 30 5 5 13 13 2 2 15 15 6 6 6 34 34 34 35 35 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 22 22 22 22 22 22 22 22 19 19 23 23 23 17 17 17 17 21 21 21 21 7 7 21 21 21 21 22 22 22 22 22 22 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 24 24 24 24 24 24 24 24 15 20 36 37 38 13 18 13 18 3 6 3 6 4 4 3 5 3 5 24 34 35 24 34 35 11 13 11 13 11 13 12 15 12 15 12 15 12 14 12 14 17 27 17 27 11 16 11 16 19 29 19 29 10 16 10 16 18 28 18 28 20 30 20 30 5 18 5 18 17 31 17 31 2 20 2 20 19 32 19 32 14 31 14 31 16 32 16 32 1 39 40 1 39 40 1 39 0.201 -179.8177 -61.2989 -179.9953 61.3115 -0.797 179.326 179.4242 -0.4528 -0.0437 -179.822 179.7403 -0.0379 178.4705 -1.6378 -178.5276 1.2735 1.5773 -178.6216 89.6087 -149.9489 -30.8421 -90.5023 29.9401 149.0469 -0.0017 -179.9313 120.353 -59.5767 -120.3903 59.68 -0.0013 179.936 -120.1565 59.7808 120.2142 -59.8485 0.004 -179.9594 179.9393 -0.0241 179.9272 -0.0347 0.005 -179.9568 0.0037 179.946 -179.939 0.0033 -179.927 0.0572 0.004 179.9882 -0.0048 -179.9381 179.9526 0.0194 0.0266 -179.9829 -179.927 0.0635 -0.0129 -179.9839 179.9142 -0.0569 -179.8613 0.011 0.1014 179.9737 -0.011 179.9701 179.9984 -0.0204 179.9785 -0.0017 -0.0056 -179.9858 0.0152 -179.9866 179.9867 -0.0152 179.8721 -0.1091 -0.008 -179.9893 -179.99 0.0118 -0.008 179.9938 -179.5163 -62.7539 63.9197 61.5116 178.274 -55.0524 -60.6367 56.1257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 329.65319999999974 AuxInfo=1/0/N:23,18,20,14,16,24,22,8,13,15,9,10,17,19,11,12,21,1,5,7,6,3,4,2/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,22.1,23.1/rA:40ClOO1O1NNN2CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;;s8;s8;s9;s10s11;s9;s11;s10;s12;s5s13;s14s17;s2s15;s16s19;s3s5s6;s6;s2;s1s22;s8;s8;s13;s14;s15;s16;s18;s20;s5;s22;s22;s23;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.229817 0.000000 4.488635 10.024337 0.000000 4.809441 13.646452 4.491153 0.000000 6.145102 9.680208 2.328671 3.970234 0.000000 4.047481 11.840817 2.304711 2.191509 2.430626 0.000000 4.914944 12.456941 3.528416 1.189730 2.781271 1.354913 0.000000 9.196544 5.061478 4.991030 8.941217 5.094485 6.960862 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.65319999999974 AuxInfo=1/0/N:23,18,20,14,16,24,22,8,13,15,9,10,17,19,11,12,21,1,5,7,6,3,4,2/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,22.1,23.1/rA:40ClOO1O1NNN2CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;;s8;s8;s9;s10s11;s9;s11;s10;s12;s5s13;s14s17;s2s15;s16s19;s3s5s6;s6;s2;s1s22;s8;s8;s13;s14;s15;s16;s18;s20;s5;s22;s22;s23;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.956493 0.000000 4.825011 10.287515 0.000000 4.760545 13.692809 4.607114 0.000000 6.259980 9.795069 2.371324 3.914039 0.000000 4.136645 11.975862 2.350195 2.260052 2.363565 0.000000 4.995227 12.418319 3.590774 1.276943 2.637560 1.400358 0.000000 9.857171 5.130614 5.182782 9.002703 5.131192 7.055644 7.738718 0.000000 9.059013 6.112532 4.314822 7.665577 3.753754 5.863944 6.390224 1.524836 0.000000 11.267576 3.745452 6.558430 10.037424 6.123734 8.244838 8.760809 1.525267 2.386130 0.000000 10.069114 5.672215 5.399438 8.075528 4.247884 6.561693 6.811820 2.416684 1.429213 2.353644 0.000000 11.360538 4.218189 6.647971 9.545171 5.699497 7.985667 8.279673 2.417363 2.357545 1.426198 1.471205 0.000000 7.703074 7.504934 2.956636 6.367896 2.502701 4.482275 5.102341 2.636528 1.401634 3.765220 2.472867 3.694433 0.000000 9.879113 6.803832 5.443410 7.275772 3.729556 6.088967 6.060495 3.752792 2.457789 3.742763 1.413195 2.630711 2.866870 0.000000 12.481551 2.497945 7.820882 11.433772 7.520140 9.604769 10.157629 2.643511 3.770541 1.406283 3.693242 2.469370 5.123706 5.033403 0.000000 12.672380 3.687303 7.992140 10.575775 6.838542 9.176744 9.334069 3.757143 3.748873 2.460208 2.631945 1.415892 5.037306 3.346207 2.863687 0.000000 7.455514 8.385523 3.031669 5.307960 1.425255 3.748179 4.032843 3.889468 2.423152 4.748479 2.824947 4.274250 1.423301 2.462012 6.152672 5.429087 0.000000 8.640932 8.076763 4.426543 5.867283 2.422595 4.748579 4.653555 4.316308 2.807032 4.734268 2.433130 3.858943 2.471601 1.408721 6.109597 4.731867 1.423182 0.000000 13.679460 1.403917 8.982040 12.295021 8.402769 10.604661 11.021439 3.892530 4.749720 2.425127 4.268606 2.818578 6.149089 5.420957 1.420612 2.454516 6.989349 6.677386 0.000000 13.764770 2.379797 9.055654 11.906265 8.107717 10.413568 10.652520 4.324641 4.741903 2.814939 3.859938 2.435387 6.113459 4.730206 2.473065 1.406570 6.684734 6.096827 1.421968 0.000000 5.002518 10.548012 1.261479 3.586953 1.373203 1.464249 2.446151 5.593813 4.438091 6.808165 5.244503 6.628898 3.043375 4.961904 8.156499 7.875896 2.513439 3.740026 9.187457 9.064113 0.000000 2.781375 13.010618 2.818128 2.746284 3.737563 1.480099 2.529931 7.955391 6.930340 9.265558 7.792492 9.167481 5.528872 7.455897 10.574515 10.424067 5.040967 6.157006 11.671401 11.602653 2.548368 0.000000 15.147979 1.464335 10.580744 14.319601 10.406625 12.459905 13.043893 5.420825 6.654257 4.292584 6.503904 5.134564 7.988945 7.765187 2.888309 4.906488 9.040687 8.936822 2.454610 3.725119 11.003340 13.371671 0.000000 1.883226 13.506686 3.460985 3.387217 4.510955 2.484242 3.344763 8.466012 7.513000 9.793276 8.406426 9.746739 6.145411 8.114281 11.070114 11.009846 5.738494 6.851728 12.188307 12.159785 3.362024 1.537925 13.823290 0.000000 9.856370 5.443553 5.192312 9.209169 5.431885 7.183935 7.966896 1.107655 2.191302 2.195301 3.179908 3.181751 3.000038 4.443881 3.012857 4.450230 4.311469 4.887046 4.320501 4.899324 5.736136 7.968963 5.558456 8.592677 0.000000 9.618582 5.444789 5.184967 9.202452 5.434764 7.184499 7.964832 1.107677 2.191906 2.195427 3.180630 3.182232 3.001371 4.445036 3.013387 4.451135 4.313225 4.888676 4.321515 4.900495 5.735153 7.973806 5.558129 8.296498 1.775392 0.000000 6.991613 8.045138 2.243783 6.317909 2.753089 4.217280 5.107909 2.942292 2.186364 4.323758 3.471599 4.542331 1.091983 3.958734 5.577493 5.934359 2.182915 3.457761 6.748874 6.898014 2.762342 5.018386 8.353467 5.586889 3.055446 3.056921 0.000000 10.788779 6.854647 6.472566 7.863366 4.593460 6.912716 6.709215 4.606384 3.459683 4.286968 2.190076 2.959979 3.961935 1.095128 5.427486 3.195017 3.450794 2.171255 5.536867 4.594604 5.894826 8.328108 7.968880 8.987184 5.316971 5.317993 5.053733 0.000000 12.575352 2.790956 8.023125 11.922883 8.033838 9.977271 10.655203 2.926487 4.309207 2.176556 4.528293 3.461018 5.555295 5.918720 1.094317 3.957992 6.732357 6.878358 2.198370 3.470278 8.513856 10.827540 2.587024 11.280909 3.045543 3.045857 5.814139 6.412056 0.000000 12.925058 4.548486 8.332551 10.450206 6.893539 9.256996 9.248781 4.608979 4.290849 3.460846 2.959479 2.192088 5.430591 3.193955 3.959193 1.095553 5.543916 4.595924 3.444688 2.168925 8.051830 10.584700 5.862427 11.193873 5.320939 5.321970 6.423123 2.691098 5.053507 0.000000 8.705419 8.976078 4.911939 5.388343 2.619460 4.696365 4.278859 5.412539 3.904180 5.769667 3.429115 4.785179 3.460149 2.173056 7.122295 5.482008 2.183208 1.097233 7.590081 6.880512 3.990110 6.167648 9.909718 6.877750 5.968141 5.969994 4.355969 2.496341 7.930895 5.157507 0.000000 14.783131 2.542897 10.087221 12.756176 9.024230 11.356954 11.518558 5.418561 5.783437 3.908303 4.798621 3.440057 7.134488 5.499845 3.446930 2.187584 7.611362 6.899622 2.163931 1.094086 10.038636 12.584672 4.004908 13.147052 5.975875 5.977224 7.954874 5.180504 4.353155 2.521279 7.589667 0.000000 6.465852 10.424271 3.222193 3.322859 1.028547 2.405560 2.092530 5.982096 4.530919 6.840985 4.772115 6.243282 3.404390 3.968180 8.247083 7.253418 2.107879 2.561533 9.021569 8.586454 2.030484 3.884346 11.132648 4.672481 6.328268 6.333637 3.768742 4.645540 8.840056 7.157266 2.304661 9.434789 0.000000 2.965987 12.669863 2.440383 3.732200 3.941244 2.095041 3.352810 7.565142 6.690794 8.947402 7.690819 8.994752 5.314866 7.530712 10.201468 10.306967 5.080143 6.324728 11.367076 11.412920 2.621545 1.100322 12.934352 2.177012 7.445978 7.576532 4.645508 8.474322 10.366005 10.565896 6.497868 12.428769 4.315378 0.000000 2.959518 13.885115 3.803184 2.398992 4.417386 2.095713 2.642464 8.871261 7.792003 10.145004 8.572903 9.975910 6.396798 8.126844 11.471023 11.192170 5.782666 6.782595 12.533583 12.406324 3.386888 1.103088 14.285059 2.179865 8.849767 8.962217 5.954667 8.934548 11.755758 11.289315 6.657624 13.364695 4.364709 1.810638 0.000000 14.847585 2.133550 10.264154 14.114385 10.218276 12.201776 12.843446 5.191793 6.492237 4.220827 6.478703 5.193448 7.776285 7.781625 2.873357 5.143959 8.887103 8.882945 2.779737 4.099202 10.744563 13.058068 1.107603 13.588861 5.111003 5.414978 8.065221 8.070525 2.378166 6.140962 9.883305 4.508621 10.981099 12.549526 13.947212 0.000000 16.240477 2.048323 11.680488 15.393684 11.479858 13.551332 14.117301 6.518364 7.731423 5.357442 7.515325 6.109419 9.076289 8.734113 3.960892 5.721877 10.103997 9.946481 3.330301 4.427599 12.096414 14.470685 1.099759 14.917921 6.644917 6.645205 9.452652 8.862053 3.680680 6.596496 10.894595 4.464319 12.187909 14.032736 15.381980 1.804451 0.000000 14.691930 2.133255 10.263941 14.111653 10.221570 12.204660 12.843859 5.195076 6.494393 4.222456 6.479208 5.193210 7.779196 7.781662 2.875849 5.142143 8.889385 8.883960 2.779474 4.097064 10.746703 13.064339 1.107579 13.403414 5.420335 5.114011 8.069201 8.069486 2.383957 6.138492 9.884084 4.505411 10.985413 12.632693 14.023266 1.809918 1.804510 0.000000 2.427393 13.992563 4.221322 2.991022 4.778766 2.797218 3.205015 9.052207 7.995415 10.298381 8.751702 10.127654 6.648571 8.312626 11.606261 11.323138 6.056500 7.009329 12.653453 12.524022 3.852892 2.205554 14.391709 1.099206 9.279104 8.895205 6.231614 9.099013 11.890572 11.416324 6.886271 13.471193 4.730885 3.107189 2.529362 14.219639 15.480061 13.970331 0.000000 2.428409 12.789200 3.047251 4.143972 4.347037 2.798771 3.818295 7.776464 6.928441 9.122341 7.893632 9.166213 5.616801 7.736814 10.354126 10.453487 5.394055 6.573668 11.501162 11.544428 3.202065 2.199083 13.052230 1.099041 7.948403 7.497778 4.994294 8.654583 10.518073 10.707201 6.739844 12.547481 4.692127 2.512752 3.105409 12.850041 14.140465 12.574671 1.818969 0.000000 0.6420642 0.0619536 0.0570146 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= 254 254 254 254 254 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 16290 NPrTT= 83172 LenC2= 12189 LenP2D= 38147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.73D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 251 252 252 252 252 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1505.49581871909 -1504.94944987487 0.546368844228 -1503.67433997353 1.275109901334 -1505.74078441792 -2.066444444389 -1505.90341530348 -0.162630885555 -1505.90811016720 -0.004694863724 -1505.91872581720 -0.010615649998 -1505.91920749412 -0.000481676923 -1505.91934366551 -0.000136171387 -1505.91939361247 -0.000049946962 -1505.91940354712 -0.000009934653 -1505.91941970370 -0.000016156580 -1505.91941525356 0.000004450137 -1505.91942072161 -0.000005468048 -1505.91942068099 0.000000040620 -1505.91942083829 -0.000000157296 -1505.91942085386 -0.000000015575 -1505.91942085484 -0.000000000980 -1505.91942085483 0.000000000012 -1505.91942085491 -0.000000000077 -1505.91942085 20 1.500877363052e+03 -7.466502117584e+03 2.492986119168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188540. IVT= 257190 IEndB= 257190 NGot= 939524096 MDV= 165429437 LenX= 165429437 LenY= 165350596 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.47400767e+00 -2.82084332e-01 -8.58279867e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 8 8 8 7 7 7 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 0.024328124 -0.027492628 -0.004446126 -0.013334746 0.000410267 0.000528552 -0.016040023 -0.063044783 -0.005118270 0.124357746 0.017070747 -0.001147657 0.004268288 -0.005888935 -0.000149396 -0.005987310 -0.040142480 -0.011071447 -0.125300962 0.020167020 0.007412754 0.001112686 -0.005302414 -0.000602122 -0.009745672 0.005389375 0.000990779 0.009650311 0.005953353 0.000235878 -0.007919026 -0.017152962 -0.001381324 0.012383752 -0.010809061 -0.001527627 0.005496354 -0.010040749 -0.001334832 0.003549408 0.012529515 0.001077985 -0.005505530 0.000148568 0.000185584 -0.005128233 0.010391208 0.001260401 0.022494441 0.000310459 -0.000662850 -0.004155199 0.004687326 0.000503626 -0.004158640 0.005919041 0.000711787 0.004942381 0.005661036 0.000389286 0.013240789 0.072456599 0.005272267 0.000282898 0.004562196 -0.011256904 -0.011576645 0.007912168 0.001242696 -0.023131433 0.015988367 0.013972903 0.000224770 -0.000262120 -0.000179675 0.000223734 -0.000302484 0.000113308 -0.000371330 0.003536103 0.000350445 -0.001655776 0.004342280 0.000516796 -0.001299618 -0.007566053 -0.000697161 -0.000228851 0.004729345 0.000459610 0.004877244 0.004117731 0.000263519 -0.004268503 0.000309495 0.000191898 0.005962949 -0.005669535 -0.000151518 0.000727914 0.005082104 0.008301795 -0.007305291 0.000955550 0.005802080 0.002198820 -0.006767740 -0.006105654 -0.001228971 -0.008203137 -0.000770732 0.002584821 -0.007789313 0.004473010 0.000022841 0.000149170 -0.003958974 0.005411486 0.003655374 -0.003694691 0.125300962 0.020230902 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1505.94707956173 -1505.94708952538 -0.000009963655 -1505.94708942151 0.000000103874 -1505.94708955046 -0.000000128950 -1505.94708955550 -0.000000005039 -1505.94708955976 -0.000000004266 -1505.94708956053 -0.000000000764 -1505.94708956054 -0.000000000014 -1505.94708956054 -0.000000000003 -1505.94708956 9 1.499772246840e+03 -7.412216190377e+03 2.466442005856e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188540. IVT= 257190 IEndB= 257190 NGot= 939524096 MDV= 165429437 LenX= 165429437 LenY= 165350596 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.696681 -18.818286 -18.797996 -18.772982 -14.147330 -14.103704 -14.065072 -10.064013 -9.970331 -9.970277 -9.967866 -9.966741 -9.956202 -9.921310 -9.921208 -9.920759 -9.917726 -9.917004 -9.916149 -9.913101 -9.912422 -9.912340 -9.911250 -9.907683 -9.175283 -7.001243 -6.987409 -6.987036 -1.081487 -0.999599 -0.973301 -0.909834 -0.884873 -0.814717 -0.786420 -0.774916 -0.738190 -0.717511 -0.703800 -0.685419 -0.679423 -0.655592 -0.638566 -0.629250 -0.602792 -0.581409 -0.559565 -0.549607 -0.529696 -0.521428 -0.508694 -0.486270 -0.477184 -0.471139 -0.458480 -0.450601 -0.445366 -0.439615 -0.418505 -0.410982 -0.408201 -0.403117 -0.401751 -0.400375 -0.390805 -0.389415 -0.385398 -0.375913 -0.374298 -0.366087 -0.360928 -0.354545 -0.349438 -0.341813 -0.338515 -0.331291 -0.310318 -0.307133 -0.302480 -0.283845 -0.277177 -0.273416 -0.260473 -0.259821 -0.253166 -0.235918 -0.227794 -0.223467 -0.222096 -0.180716 -0.138342 -0.066933 -0.053048 -0.038190 -0.036340 -0.023467 0.011291 0.038230 0.053141 0.069161 0.074308 0.075539 0.083528 0.083672 0.087708 0.090072 0.094987 0.106674 0.118508 0.127594 0.129126 0.130131 0.132147 0.142640 0.146614 0.159999 0.161649 0.166798 0.173147 0.181656 0.183804 0.188857 0.193613 0.203849 0.208499 0.212643 0.213284 0.219902 0.225056 0.226534 0.229318 0.236979 0.244340 0.248096 0.258718 0.268050 0.271355 0.278904 0.282286 0.285472 0.289938 0.293064 0.298502 0.306812 0.315906 0.317445 0.319853 0.329787 0.333961 0.338021 0.342589 0.349700 0.356666 0.361004 0.366338 0.372164 0.380462 0.382029 0.384851 0.392790 0.397697 0.401871 0.403803 0.405656 0.414003 0.424899 0.432958 0.436284 0.439495 0.447561 0.453116 0.458251 0.465666 0.476884 0.486226 0.496499 0.507587 0.513418 0.525431 0.532689 0.538695 0.549561 0.558437 0.569947 0.592095 0.605347 0.606193 0.610351 0.615828 0.633855 0.635038 0.645131 0.655525 0.677318 0.678974 0.698497 0.709887 0.719338 0.729785 0.734240 0.735412 0.749963 0.770793 0.778603 0.786049 0.794403 0.812225 0.827275 0.845761 0.866237 0.872507 0.893739 0.904495 0.921339 0.925548 0.937049 0.947501 0.955133 0.957797 0.972039 0.986216 1.000796 1.021417 1.027220 1.041537 1.045063 1.065282 1.076888 1.084196 1.096462 1.102239 1.130551 1.140683 1.143515 1.161383 1.168345 1.202704 1.211736 1.224500 1.227327 1.249928 1.272596 1.320745 1.374833 1.407226 1.425538 1.455710 1.465306 1.489722 1.677505 1.692185 1.784805 5.897868 5.899114 5.913418 8.653537 22.264334 22.366693 22.443394 22.464673 22.506779 22.526602 22.575454 22.578722 22.587893 22.619506 22.643091 22.673309 22.722017 22.732497 22.756031 22.792295 22.820040 31.286471 31.431672 31.492596 41.479217 41.523532 41.554276 217.527879 137.017140 29.116559 29.116447 29.117296 22.048825 22.043900 22.043957 15.958794 15.957056 15.957981 15.956904 15.957379 15.958302 15.952971 15.952789 15.954728 15.951895 15.954914 15.955511 15.954209 15.953155 15.952741 15.952819 15.954670 21.398407 20.479578 20.497533 20.498069 2.463153 2.412790 2.539877 2.372496 2.058851 1.478974 2.179351 1.643249 1.613282 2.166436 1.701994 1.630091 1.811284 1.850340 1.756210 1.764357 1.842332 1.543006 1.525329 1.515671 1.652554 1.497380 1.659914 1.814311 1.271884 1.681660 1.484080 1.726151 1.419588 1.275830 1.141349 1.308867 1.054194 1.401051 1.443152 1.485932 1.815641 1.721901 1.363988 1.903522 1.477336 1.416088 1.959739 1.403514 1.590956 1.212554 1.105278 1.532683 1.624310 1.491612 1.384593 2.023452 2.180392 1.665910 2.289746 2.309099 2.424795 1.159052 1.248945 1.588671 2.552847 1.638001 2.503075 1.732253 1.338299 2.388879 1.515431 2.177133 1.869081 1.884530 1.946116 1.661448 1.576461 1.688137 2.086386 1.367904 1.662904 1.630413 1.265574 1.453634 1.234862 1.194865 1.619040 1.405661 1.877299 1.472092 1.431003 1.578144 1.183455 1.389179 1.417732 1.370166 1.724370 1.678810 1.700530 1.756259 1.266978 1.865223 1.690365 1.570037 1.150648 1.364283 1.488322 1.452629 1.817929 1.556473 1.255394 1.295313 1.462013 1.804534 1.474004 1.986365 1.764123 1.236356 1.870526 1.891729 1.976026 2.021550 1.403427 1.539821 1.433781 1.565127 1.821507 1.639097 1.986142 2.099168 2.202004 2.157573 2.159272 1.565756 1.926852 1.369608 2.108289 2.152753 1.777709 1.943578 2.235268 2.346654 1.798490 2.174399 2.250623 2.225010 1.681076 2.166059 2.592064 1.586614 1.695300 2.762342 2.029352 1.556256 2.074601 2.275620 1.648438 2.368796 2.455414 2.438478 2.570826 2.425290 2.304051 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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 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74383 1.22403 0.97403 1.01225 1.08422 0.92649 1.79184 1.79345 1.80201 0.22852 0.22840 0.22774 0.78072 0.80117 0.90975 0.75615 0.78859 0.96734 1.13233 0.85936 0.94561 0.90186 1.06957 1.05315 1.30578 0.28960 0.23001 0.47622 1.13252 0.85917 0.97423 0.86012 1.28898 1.03370 1.05742 0.43019 0.22709 0.39456 1.13274 0.85885 0.99229 0.93072 0.96571 1.33421 0.99250 0.20999 0.45067 0.36639 1.15908 0.83115 0.82051 0.75007 0.97759 1.00201 1.15817 0.15620 0.16657 0.45985 1.15945 0.83069 0.84682 0.73604 0.97193 0.92245 1.11004 0.16244 0.03495 0.41576 1.16041 0.82970 0.95243 0.84824 1.00904 0.90843 0.79014 0.06657 0.15643 0.24323 1.17420 0.81413 0.72006 0.69396 0.85892 0.91160 0.93172 0.18767 0.16435 0.24509 1.17438 0.81370 0.75177 0.45033 0.92785 0.89321 0.76284 -0.14450 -0.15242 0.20838 1.17439 0.81370 0.75201 0.44698 0.91070 0.90635 0.76294 -0.08556 -0.18119 0.19603 1.17434 0.81372 0.75272 0.46347 0.90979 0.92052 0.78257 -0.06615 -0.16394 0.21062 1.17431 0.81375 0.74964 0.46047 0.90969 0.91121 0.80134 -0.06729 -0.15686 0.21570 1.17429 0.81393 0.74156 0.62107 0.92826 0.93354 0.78342 0.11264 0.22551 0.23657 1.17435 0.81403 0.74799 0.55245 0.91514 0.93547 0.77117 0.09785 0.14158 0.24014 1.17426 0.81399 0.73811 0.58801 0.90801 0.93013 0.81600 0.10461 0.22129 0.28500 1.17436 0.81403 0.74940 0.54749 0.91378 0.93845 0.76536 0.04865 0.17990 0.24389 1.17437 0.81409 0.76350 0.30354 0.79389 0.95498 0.82462 -0.09155 -0.24916 0.19571 1.17434 0.81409 0.74575 0.56786 0.92563 0.90628 0.79464 0.17322 0.12391 0.26020 1.17448 0.81399 0.77649 0.31577 0.77512 0.93784 0.80999 -0.00658 -0.12290 0.19585 1.17435 0.81410 0.74892 0.54973 0.93843 0.89910 0.78818 0.11304 0.09104 0.24688 1.17444 0.81440 0.79308 0.12522 0.83015 0.87208 0.80215 0.06919 0.06465 0.15617 1.17429 0.81425 0.73729 0.61963 0.86701 0.87219 0.90939 0.10613 0.12774 0.10589 1.17435 0.81432 0.74834 0.68734 0.96321 0.71203 0.96023 0.22463 0.06666 0.18470 1.17445 0.81414 0.73600 0.76292 0.83229 0.84769 0.90857 0.17571 0.18036 0.13723 0.50496 0.24637 0.50497 0.24655 0.50700 0.18478 0.51572 0.24181 0.51534 0.22906 0.51603 0.24353 0.51494 0.25523 0.51137 0.23735 0.47984 0.16934 0.50374 0.21986 0.50381 0.22461 0.51179 0.26653 0.51283 0.24002 0.51177 0.26644 0.50893 0.20982 0.50869 0.20130 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 Cl O O O N N N 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 -0.040543 -0.263489 -0.257988 -0.234052 -0.481215 -0.190577 0.035357 -0.701709 0.314457 0.303642 0.202328 0.188020 -0.570766 -0.390165 -0.579411 -0.375320 0.516009 -0.485926 0.329946 -0.363766 0.298467 -0.333808 -0.535817 -0.569363 0.248672 0.248483 0.308219 0.242476 0.255591 0.240443 0.229830 0.251283 0.350823 0.276406 0.271574 0.221678 0.247154 0.221794 0.281248 0.290014 0.00000 -1.57464641e+00 -2.31087245e-01 2.36441541e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0024 -0.5874 0.0060 4.0452 -164.1927 -139.6802 -147.8651 17.5766 1.2767 2.4065 -13.6134 10.8991 2.7142 17.5766 1.2767 2.4065 -497.4903 87.9625 -13.8633 -186.7527 -55.6152 -26.0453 -26.4182 17.6997 -1.8608 -5.6397 -21786.9554 -2015.1353 -270.1031 1279.8402 -156.1755 470.3924 35.7535 -91.7895 9.5998 -3753.7748 -3382.1243 -396.7778 107.1085 -59.1205 134.8653 0 -1505.9470896 3.705E-9 6.91E-6 -10.1212019,8.103248,2.0179538,13.0677471,0.9491854,1.7891591 C01 [X(C17H16Cl1N3O3)] -1.5746464 -0.2310872 0.0023644 @ -0.000018585 0.000018469 0.000003525 -0.000001991 -0.000000278 0.000000497 -0.000004072 -0.000000213 -0.000000214 0.000018589 -0.000003750 -0.000005163 -0.000006542 -0.000015182 0.000008009 0.000008447 0.000005956 -0.000000616 -0.000028016 -0.000013127 0.000010625 0.000000317 -0.000005935 0.000001067 0.000013375 -0.000001643 -0.000002678 0.000008194 0.000002253 0.000001527 0.000000500 0.000008610 0.000000845 -0.000000138 0.000000674 -0.000000697 0.000001358 0.000009520 0.000003294 0.000005657 -0.000003185 -0.000000192 0.000013185 -0.000002941 -0.000000778 -0.000003242 -0.000009114 -0.000000993 -0.000003113 -0.000009704 -0.000006376 -0.000000826 -0.000002056 -0.000000018 0.000001295 0.000018546 0.000002269 0.000002329 -0.000001403 -0.000000360 0.000002049 0.000009312 -0.000003135 -0.000005737 0.000003357 -0.000012481 -0.000014322 -0.000001404 0.000001766 0.000013132 -0.000018275 -0.000009772 -0.000001913 -0.000001688 -0.000001338 -0.000001036 -0.000001178 0.000001034 0.000004848 -0.000005893 -0.000000340 -0.000001213 0.000005276 -0.000000721 0.000006769 0.000005748 0.000000864 0.000000225 0.000003970 0.000000188 0.000001458 0.000003532 -0.000000977 -0.000002099 0.000001242 -0.000000025 -0.000004146 0.000007881 -0.000005017 0.000005115 -0.000005149 0.000011559 -0.000002977 -0.000001955 0.000005168 -0.000001859 0.000000174 -0.000003469 -0.000001049 -0.000000776 0.000000503 -0.000001811 -0.000000661 0.000004652 0.000005469 0.000002281 -0.000002232 -0.000007626 -0.000001291 0.000000200 329.65319999999974 AuxInfo=1/0/N:23,18,20,14,16,24,22,8,13,15,9,10,17,19,11,12,21,1,5,7,6,3,4,2/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,22.1,23.1/rA:40ClOO1O1NNN2CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;;s8;s8;s9;s10s11;s9;s11;s10;s12;s5s13;s14s17;s2s15;s16s19;s3s5s6;s6;s2;s1s22;s8;s8;s13;s14;s15;s16;s18;s20;s5;s22;s22;s23;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000276670 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H16ClN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 329.65319999999974 0 1 AuxInfo=1/0/N:23,18,20,14,16,24,22,8,13,15,9,10,17,19,11,12,21,1,5,7,6,3,4,2/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,22.1,23.1/rA:40ClOO1O1NNN2CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;;s8;s8;s9;s10s11;s9;s11;s10;s12;s5s13;s14s17;s2s15;s16s19;s3s5s6;s6;s2;s1s22;s8;s8;s13;s14;s15;s16;s18;s20;s5;s22;s22;s23;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3517.inp" -scrdir="/scratch/" chk=000276670-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000276670 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 35 16 16 16 14 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000079 0.000021 0.047082 0.012181 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.277578e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1940.0548561743 280 652 280 90 90 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 40 40 40 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 0 329.65319999999974 AuxInfo=1/0/N:23,18,20,14,16,24,22,8,13,15,9,10,17,19,11,12,21,1,5,7,6,3,4,2/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,22.1,23.1/rA:40ClOO1O1NNN2CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;;s8;s8;s9;s10s11;s9;s11;s10;s12;s5s13;s14s17;s2s15;s16s19;s3s5s6;s6;s2;s1s22;s8;s8;s13;s14;s15;s16;s18;s20;s5;s22;s22;s23;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.956493 0.000000 4.825012 10.287515 0.000000 4.760545 13.692809 4.607114 0.000000 6.259980 9.795069 2.371324 3.914039 0.000000 4.136644 11.975862 2.350195 2.260052 2.363565 0.000000 4.995227 12.418319 3.590774 1.276943 2.637560 1.400358 0.000000 9.857171 5.130614 5.182782 9.002703 5.131192 7.055643 7.738718 0.000000 9.059013 6.112532 4.314822 7.665578 3.753754 5.863945 6.390224 1.524836 0.000000 11.267577 3.745452 6.558430 10.037425 6.123735 8.244839 8.760810 1.525268 2.386130 0.000000 10.069115 5.672214 5.399438 8.075529 4.247884 6.561693 6.811820 2.416684 1.429213 2.353644 0.000000 11.360538 4.218189 6.647972 9.545172 5.699497 7.985668 8.279673 2.417364 2.357545 1.426198 1.471204 0.000000 7.703074 7.504934 2.956636 6.367896 2.502700 4.482275 5.102341 2.636528 1.401635 3.765221 2.472867 3.694434 0.000000 9.879114 6.803832 5.443410 7.275773 3.729556 6.088968 6.060495 3.752791 2.457789 3.742763 1.413195 2.630710 2.866870 0.000000 12.481551 2.497945 7.820881 11.433772 7.520139 9.604769 10.157628 2.643511 3.770540 1.406283 3.693242 2.469370 5.123706 5.033403 0.000000 12.672380 3.687303 7.992140 10.575775 6.838542 9.176744 9.334069 3.757144 3.748872 2.460208 2.631944 1.415891 5.037306 3.346206 2.863687 0.000000 7.455514 8.385523 3.031669 5.307960 1.425254 3.748179 4.032842 3.889467 2.423152 4.748479 2.824947 4.274250 1.423301 2.462013 6.152672 5.429088 0.000000 8.640933 8.076763 4.426543 5.867283 2.422595 4.748580 4.653555 4.316307 2.807031 4.734269 2.433130 3.858943 2.471601 1.408721 6.109597 4.731867 1.423183 0.000000 13.679460 1.403918 8.982040 12.295021 8.402769 10.604661 11.021438 3.892530 4.749719 2.425126 4.268605 2.818577 6.149088 5.420956 1.420612 2.454516 6.989349 6.677385 0.000000 13.764770 2.379797 9.055654 11.906265 8.107718 10.413568 10.652520 4.324641 4.741903 2.814939 3.859938 2.435387 6.113459 4.730206 2.473066 1.406570 6.684734 6.096827 1.421968 0.000000 5.002518 10.548012 1.261479 3.586954 1.373204 1.464249 2.446151 5.593813 4.438091 6.808166 5.244503 6.628898 3.043375 4.961904 8.156499 7.875896 2.513439 3.740026 9.187457 9.064113 0.000000 2.781375 13.010617 2.818127 2.746284 3.737563 1.480099 2.529932 7.955390 6.930339 9.265558 7.792492 9.167481 5.528871 7.455897 10.574514 10.424067 5.040966 6.157006 11.671401 11.602653 2.548367 0.000000 15.147979 1.464335 10.580743 14.319601 10.406625 12.459905 13.043893 5.420825 6.654257 4.292583 6.503903 5.134564 7.988945 7.765187 2.888309 4.906489 9.040687 8.936822 2.454610 3.725119 11.003339 13.371670 0.000000 1.883226 13.506686 3.460985 3.387218 4.510955 2.484242 3.344763 8.466012 7.513001 9.793277 8.406427 9.746740 6.145411 8.114282 11.070114 11.009847 5.738494 6.851728 12.188307 12.159786 3.362024 1.537926 13.823290 0.000000 9.856370 5.443553 5.192312 9.209169 5.431885 7.183935 7.966896 1.107655 2.191303 2.195301 3.179908 3.181752 3.000038 4.443881 3.012856 4.450230 4.311469 4.887046 4.320500 4.899325 5.736136 7.968963 5.558455 8.592678 0.000000 9.618582 5.444789 5.184967 9.202452 5.434764 7.184499 7.964832 1.107677 2.191906 2.195428 3.180630 3.182232 3.001371 4.445036 3.013387 4.451135 4.313225 4.888675 4.321515 4.900495 5.735153 7.973806 5.558129 8.296498 1.775392 0.000000 6.991613 8.045138 2.243783 6.317909 2.753089 4.217280 5.107909 2.942292 2.186364 4.323759 3.471599 4.542332 1.091984 3.958734 5.577493 5.934359 2.182915 3.457761 6.748873 6.898015 2.762342 5.018385 8.353467 5.586889 3.055446 3.056922 0.000000 10.788779 6.854647 6.472565 7.863366 4.593459 6.912716 6.709215 4.606383 3.459682 4.286968 2.190077 2.959979 3.961935 1.095128 5.427486 3.195017 3.450795 2.171255 5.536867 4.594604 5.894826 8.328108 7.968880 8.987184 5.316971 5.317993 5.053733 0.000000 12.575352 2.790956 8.023125 11.922883 8.033839 9.977271 10.655203 2.926487 4.309208 2.176556 4.528293 3.461018 5.555296 5.918720 1.094317 3.957992 6.732357 6.878358 2.198370 3.470278 8.513856 10.827540 2.587023 11.280909 3.045543 3.045857 5.814140 6.412056 0.000000 12.925058 4.548486 8.332551 10.450206 6.893538 9.256996 9.248781 4.608979 4.290848 3.460845 2.959479 2.192087 5.430591 3.193955 3.959193 1.095552 5.543916 4.595923 3.444688 2.168925 8.051830 10.584700 5.862427 11.193873 5.320939 5.321970 6.423122 2.691098 5.053507 0.000000 8.705419 8.976078 4.911939 5.388343 2.619460 4.696366 4.278859 5.412539 3.904180 5.769668 3.429116 4.785180 3.460149 2.173056 7.122295 5.482007 2.183208 1.097233 7.590080 6.880512 3.990111 6.167648 9.909718 6.877751 5.968142 5.969994 4.355969 2.496341 7.930895 5.157507 0.000000 14.783131 2.542897 10.087221 12.756176 9.024230 11.356955 11.518557 5.418562 5.783437 3.908302 4.798620 3.440056 7.134488 5.499844 3.446931 2.187584 7.611362 6.899621 2.163931 1.094086 10.038636 12.584671 4.004908 13.147052 5.975875 5.977224 7.954874 5.180504 4.353155 2.521279 7.589667 0.000000 6.465852 10.424270 3.222192 3.322860 1.028546 2.405560 2.092530 5.982095 4.530918 6.840985 4.772115 6.243282 3.404389 3.968180 8.247082 7.253417 2.107878 2.561532 9.021568 8.586453 2.030483 3.884346 11.132647 4.672481 6.328267 6.333636 3.768741 4.645539 8.840056 7.157266 2.304661 9.434788 0.000000 2.965987 12.669863 2.440383 3.732200 3.941245 2.095041 3.352810 7.565142 6.690794 8.947403 7.690820 8.994753 5.314866 7.530712 10.201467 10.306967 5.080143 6.324728 11.367076 11.412920 2.621545 1.100321 12.934352 2.177011 7.445978 7.576532 4.645508 8.474322 10.366005 10.565896 6.497869 12.428770 4.315378 0.000000 2.959518 13.885114 3.803184 2.398993 4.417386 2.095713 2.642465 8.871260 7.792003 10.145004 8.572904 9.975910 6.396798 8.126844 11.471022 11.192170 5.782666 6.782595 12.533583 12.406324 3.386888 1.103088 14.285058 2.179865 8.849767 8.962216 5.954667 8.934548 11.755758 11.289315 6.657625 13.364695 4.364709 1.810637 0.000000 14.847585 2.133550 10.264155 14.114386 10.218277 12.201777 12.843446 5.191794 6.492238 4.220827 6.478703 5.193449 7.776286 7.781625 2.873358 5.143959 8.887103 8.882945 2.779737 4.099202 10.744564 13.058068 1.107602 13.588861 5.111003 5.414979 8.065222 8.070526 2.378166 6.140962 9.883306 4.508621 10.981099 12.549527 13.947212 0.000000 16.240477 2.048324 11.680488 15.393684 11.479859 13.551332 14.117301 6.518364 7.731423 5.357441 7.515325 6.109419 9.076290 8.734113 3.960892 5.721877 10.103997 9.946481 3.330302 4.427599 12.096414 14.470685 1.099759 14.917922 6.644917 6.645205 9.452653 8.862053 3.680680 6.596496 10.894595 4.464320 12.187909 14.032736 15.381980 1.804451 0.000000 14.691930 2.133255 10.263941 14.111653 10.221570 12.204660 12.843859 5.195076 6.494392 4.222456 6.479207 5.193210 7.779196 7.781661 2.875849 5.142143 8.889385 8.883959 2.779474 4.097064 10.746703 13.064338 1.107579 13.403414 5.420334 5.114011 8.069201 8.069486 2.383957 6.138492 9.884083 4.505412 10.985412 12.632693 14.023265 1.809917 1.804510 0.000000 2.427392 13.992563 4.221322 2.991023 4.778766 2.797218 3.205015 9.052207 7.995415 10.298381 8.751702 10.127655 6.648571 8.312626 11.606261 11.323138 6.056499 7.009330 12.653453 12.524022 3.852892 2.205553 14.391709 1.099206 9.279104 8.895205 6.231614 9.099013 11.890572 11.416324 6.886271 13.471193 4.730885 3.107188 2.529362 14.219640 15.480061 13.970331 0.000000 2.428409 12.789200 3.047251 4.143973 4.347038 2.798771 3.818295 7.776464 6.928441 9.122342 7.893632 9.166214 5.616802 7.736815 10.354125 10.453487 5.394055 6.573669 11.501162 11.544429 3.202065 2.199083 13.052230 1.099041 7.948403 7.497779 4.994294 8.654583 10.518073 10.707201 6.739844 12.547481 4.692127 2.512752 3.105409 12.850042 14.140465 12.574671 1.818968 0.000000 C17H16ClN3O3 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 0 329.65319999999974 AuxInfo=1/0/N:23,18,20,14,16,24,22,8,13,15,9,10,17,19,11,12,21,1,5,7,6,3,4,2/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,22.1,23.1/rA:40ClOO1O1NNN2CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;;s8;s8;s9;s10s11;s9;s11;s10;s12;s5s13;s14s17;s2s15;s16s19;s3s5s6;s6;s2;s1s22;s8;s8;s13;s14;s15;s16;s18;s20;s5;s22;s22;s23;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6420642 0.0619536 0.0570146 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= 16290 NPrTT= 83172 LenC2= 12189 LenP2D= 38147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.73D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 252 252 252 252 252 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1505.50307659427 -1504.81620892358 0.686867670691 -1505.23056625848 -0.414357334899 -1504.41559837740 0.814967881083 -1505.86933943250 -1.453741055106 -1505.85006619984 0.019273232658 -1505.94007278951 -0.090006589667 -1505.94600481910 -0.005932029587 -1505.94686286171 -0.000858042609 -1505.94696665888 -0.000103797177 -1505.94697652525 -0.000009866364 -1505.94708739340 -0.000110868159 -1505.94708601084 0.000001382568 -1505.94708800951 -0.000001998672 -1505.94708795072 0.000000058793 -1505.94708816787 -0.000000217154 -1505.94708819698 -0.000000029108 -1505.94708819876 -0.000000001779 -1505.94708819891 -0.000000000156 -1505.94708819896 -0.000000000052 -1505.94708819898 -0.000000000015 -1505.94708820 21 1.499772265995e+03 -7.412216210855e+03 2.466442000487e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189000. IVT= 257650 IEndB= 257650 NGot= 939524096 MDV= 165428977 LenX= 165428977 LenY= 165350136 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784943475. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 2.24D+03 3.55D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 5.22D+02 5.35D+00. 120 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 1.86D+00 1.28D-01. 120 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 1.46D-03 5.24D-03. 105 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 3.91D-07 7.29D-05. 23 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 2.39D-11 6.36D-07. 2 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 3.64D-15 7.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 610 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 519.887 24.450 235.219 -11.473 14.186 107.388 902.227 61.027 538.143 -28.563 49.721 171.398 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3823.900S 2018-03-21T10:46:02.000+01:00 -100.69668 -18.81828 -18.79800 -18.77298 -14.14733 -14.10371 -14.06507 -10.06401 -9.97034 -9.97027 -9.96787 -9.96674 -9.95620 -9.92131 -9.92121 -9.92076 -9.91772 -9.91700 -9.91615 -9.91310 -9.91243 -9.91234 -9.91125 -9.90769 -9.17528 -7.00124 -6.98740 -6.98703 -1.08149 -0.99960 -0.97330 -0.90983 -0.88487 -0.81472 -0.78642 -0.77492 -0.73819 -0.71751 -0.70380 -0.68542 -0.67942 -0.65559 -0.63857 -0.62925 -0.60279 -0.58141 -0.55956 -0.54961 -0.52970 -0.52143 -0.50869 -0.48627 -0.47719 -0.47114 -0.45848 -0.45060 -0.44537 -0.43961 -0.41850 -0.41098 -0.40820 -0.40312 -0.40175 -0.40038 -0.39081 -0.38941 -0.38540 -0.37591 -0.37430 -0.36609 -0.36093 -0.35455 -0.34944 -0.34181 -0.33852 -0.33129 -0.31032 -0.30713 -0.30248 -0.28384 -0.27718 -0.27342 -0.26047 -0.25982 -0.25317 -0.23592 -0.22780 -0.22347 -0.22210 -0.18072 -0.13834 -0.06693 -0.05305 -0.03819 -0.03634 -0.02347 0.01129 0.03823 0.05314 0.06916 0.07431 0.07554 0.08353 0.08367 0.08771 0.09007 0.09498 0.10667 0.11851 0.12759 0.12913 0.13013 0.13215 0.14264 0.14661 0.16000 0.16165 0.16680 0.17315 0.18166 0.18380 0.18886 0.19362 0.20385 0.20850 0.21265 0.21328 0.21990 0.22506 0.22654 0.22932 0.23699 0.24434 0.24810 0.25871 0.26806 0.27135 0.27890 0.28229 0.28547 0.28994 0.29305 0.29850 0.30681 0.31591 0.31744 0.31986 0.32978 0.33397 0.33802 0.34259 0.34970 0.35667 0.36100 0.36633 0.37216 0.38046 0.38202 0.38486 0.39278 0.39769 0.40186 0.40380 0.40565 0.41400 0.42490 0.43296 0.43628 0.43949 0.44755 0.45311 0.45825 0.46567 0.47687 0.48622 0.49650 0.50759 0.51342 0.52543 0.53269 0.53870 0.54956 0.55844 0.56995 0.59210 0.60535 0.60619 0.61035 0.61583 0.63386 0.63504 0.64513 0.65553 0.67732 0.67898 0.69850 0.70989 0.71934 0.72979 0.73424 0.73541 0.74996 0.77079 0.77860 0.78605 0.79440 0.81223 0.82727 0.84576 0.86624 0.87250 0.89373 0.90450 0.92135 0.92555 0.93705 0.94750 0.95513 0.95779 0.97204 0.98621 1.00080 1.02142 1.02721 1.04154 1.04507 1.06529 1.07689 1.08420 1.09646 1.10224 1.13055 1.14070 1.14351 1.16140 1.16835 1.20270 1.21173 1.22450 1.22732 1.24993 1.27259 1.32074 1.37484 1.40723 1.42553 1.45571 1.46530 1.48971 1.67750 1.69218 1.78481 5.89789 5.89911 5.91344 8.65354 22.26433 22.36669 22.44339 22.46468 22.50678 22.52660 22.57545 22.57872 22.58789 22.61950 22.64309 22.67331 22.72202 22.73249 22.75603 22.79229 22.82004 31.28647 31.43167 31.49260 41.47922 41.52353 41.55428 217.52788 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 Cl O O O N N N 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 -0.040540 -0.263490 -0.258004 -0.234053 -0.481174 -0.190567 0.035354 -0.701715 0.314490 0.303605 0.202375 0.188035 -0.570878 -0.390190 -0.579455 -0.375338 0.516057 -0.485920 0.329957 -0.363744 0.298463 -0.333729 -0.535788 -0.569400 0.248670 0.248486 0.308224 0.242470 0.255595 0.240459 0.229831 0.251281 0.350807 0.276392 0.271561 0.221667 0.247154 0.221783 0.281248 0.290021 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 Cl O O O N N N C C C C C C C C C C C C C C C C C -0.040540 -0.263490 -0.258004 -0.234053 -0.130367 -0.190567 0.035354 -0.204559 0.314490 0.303605 0.202375 0.188035 -0.262654 -0.147719 -0.323861 -0.134879 0.516057 -0.256089 0.329957 -0.112463 0.298463 0.214224 0.154816 0.001869 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426.1106 440.9241 443.0278 465.6960 474.0834 523.1412 541.8758 545.2838 580.3312 604.7366 632.2601 680.3169 700.1314 709.2862 713.3475 723.6681 746.4363 761.4159 774.8242 786.5224 798.1599 828.3796 839.6866 848.4468 849.4526 899.2785 910.6985 919.8573 941.8636 949.7430 956.0346 969.7591 983.7429 1003.4998 1043.4898 1051.4379 1086.9260 1098.8968 1111.7504 1133.9359 1134.4940 1147.1954 1156.7154 1164.1899 1203.5951 1208.6423 1215.1497 1233.9338 1249.0652 1267.7470 1280.7878 1293.9767 1312.7261 1326.7048 1359.4249 1369.6466 1377.8019 1379.4013 1424.7492 1429.2517 1436.0180 1451.2959 1455.0100 1455.3667 1466.0223 1466.5984 1475.6123 1494.8474 1524.0299 1589.8259 1594.7743 1621.8094 1628.1903 1655.9510 2958.6134 2985.2060 3029.7614 3046.2252 3046.9343 3070.8453 3119.6255 3123.1224 3125.6388 3134.8667 3148.9596 3151.0177 3160.1986 3169.1392 3180.4135 3438.7877 7.4870 5.3040 9.1622 5.8231 3.1494 4.6513 5.1162 5.2454 6.9468 6.0401 4.0393 7.7064 2.9963 6.7275 3.8685 2.0420 2.0935 3.6078 4.0713 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