Gaussian 09 GINC-KIMIK2064 CBGUSER 000258629 EM64L-G09RevD.01 21-Feb-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 370.6416609999997 0 1 AuxInfo=1/0/N:17,18,21,22,19,20,15,16,12,13,24,23,25,10,11,26,8,9,14,1,7,6,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(17,18)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1,26.4/rA:44ClP4OOO1NN2C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s3;s4;s8;s9;s8;s9;s6s7;s10;s11;s10;s11;s12;s13;s15s19;s16s20;s14;s23;s7;s1s24s25;s6;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9393.inp" -scrdir="/scratch/" chk=000258629.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 000258629 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 35 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 2 3 4 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 3 4 5 6 8 9 14 27 14 25 10 12 11 13 15 17 16 18 19 28 20 29 23 21 30 22 31 32 33 34 35 36 37 21 38 22 39 40 41 24 42 26 43 26 44 1.712 1.6562 1.6562 1.4672 1.7428 1.4067 1.4067 1.4041 1.0438 1.3807 1.3528 1.4093 1.3991 1.4093 1.3991 1.4031 1.4888 1.403 1.4888 1.3969 1.089 1.3969 1.089 1.4198 1.3978 1.0897 1.3979 1.0897 1.0982 1.1024 1.101 1.0982 1.1024 1.101 1.3988 1.0892 1.3988 1.0892 1.0894 1.0894 1.3899 1.0944 1.4008 1.0926 1.4045 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 3 3 3 4 4 5 2 2 2 2 14 14 3 3 10 4 4 11 8 8 15 9 9 16 8 8 19 9 9 20 6 6 7 10 10 21 11 11 22 10 10 10 32 32 33 11 11 11 35 35 36 12 12 21 13 13 22 15 15 19 16 16 20 14 14 24 23 23 26 7 7 26 1 1 24 2 2 2 2 2 2 3 4 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 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 4 5 6 5 6 6 8 9 14 27 27 25 10 12 12 11 13 13 15 17 17 16 18 18 19 28 28 20 29 29 7 23 23 21 30 30 22 31 31 32 33 34 33 34 34 35 36 37 36 37 37 21 38 38 22 39 39 19 40 40 20 41 41 24 42 42 26 43 43 26 44 44 24 25 25 93.4616 120.036 104.5277 120.042 104.5201 111.6241 114.4436 114.4426 125.1391 119.6335 115.2274 118.4132 118.084 118.7789 122.8621 118.0906 118.7708 122.8633 117.1814 121.4681 121.3505 117.1801 121.4679 121.3519 118.4022 120.7852 120.8125 118.402 120.7831 120.8148 114.1031 123.7825 122.1143 120.872 119.4222 119.7058 120.8723 119.4228 119.7048 112.4435 111.543 111.3328 106.9071 107.0703 107.2458 112.4445 111.5433 111.3331 106.908 107.0695 107.244 120.1272 119.7152 120.1575 120.1265 119.7154 120.158 120.5471 119.6627 119.7902 120.5476 119.6619 119.7904 118.571 121.5949 119.8341 119.0752 120.5697 120.3552 121.7919 116.5125 121.6956 120.229 119.7365 120.0345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 4 5 6 3 5 6 3 3 4 4 5 5 2 2 2 2 2 2 27 27 25 25 14 14 3 3 12 12 3 3 10 10 4 4 13 13 4 4 11 11 8 8 17 17 8 8 8 15 15 15 9 9 18 18 9 9 9 16 16 16 8 8 28 28 9 9 29 29 6 6 7 7 10 10 30 30 11 11 31 31 12 12 38 38 13 13 39 39 14 14 42 42 23 23 43 43 7 7 44 44 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 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 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 3 3 3 4 4 4 6 6 6 6 6 6 8 8 9 9 14 14 14 14 14 14 25 25 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 26 8 8 8 9 9 9 14 27 14 27 14 27 10 12 11 13 7 23 7 23 6 23 26 44 15 17 15 17 19 28 19 28 16 18 16 18 20 29 20 29 21 30 21 30 32 33 34 32 33 34 22 31 22 31 35 36 37 35 36 37 21 38 21 38 22 39 22 39 24 42 24 42 19 40 19 40 20 41 20 41 15 40 15 40 16 41 16 41 26 43 26 43 1 25 1 25 1 24 1 24 154.7009 26.7981 -99.3282 -154.5994 -26.7011 99.4229 -48.7833 131.1729 48.7755 -131.2682 179.9971 -0.0466 103.9657 -81.8828 -103.9124 81.9392 179.9424 -0.064 -0.0156 179.9781 179.9912 -0.0026 0.0026 -179.9994 174.8792 -5.0073 0.9827 -178.9037 -174.8687 5.2605 -1.0126 179.1166 -174.8736 5.0127 -0.981 178.9052 174.8643 -5.2617 1.0113 -179.1147 -0.3002 179.7122 179.5864 -0.4012 154.9224 34.8328 -84.9267 -24.9594 -145.0489 95.1916 0.2992 -179.7132 -179.5872 0.4004 -154.9652 -34.8736 84.884 24.9163 145.0079 -95.2345 0.3476 -179.5639 -179.7817 0.3069 -0.3472 179.5644 179.7788 -0.3096 -179.992 0.0061 0.0012 179.9993 -0.32 179.7472 179.6676 -0.2652 0.3199 -179.7475 -179.6676 0.2649 0.2984 -179.7689 -179.7906 0.1421 -0.298 179.7695 179.7908 -0.1417 0.0004 179.9995 -179.9978 0.0013 179.9995 -0.0004 0.0003 -179.9995 179.999 -0.0011 0.0011 -179.999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 264 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 44 44 44 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= 20100 NPrTT= 101174 LenC2= 16886 LenP2D= 51248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.42D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00621 0.00916 0.01047 0.01550 0.01557 0.01585 0.01598 0.01634 0.01821 0.01902 0.01956 0.01995 0.02015 0.02016 0.02054 0.02076 0.02081 0.02095 0.02097 0.02099 0.02103 0.02105 0.02110 0.02111 0.02115 0.02118 0.02120 0.02136 0.02159 0.02167 0.02184 0.02520 0.02615 0.03416 0.07193 0.07284 0.07364 0.07373 0.09328 0.11971 0.13123 0.15653 0.15756 0.15818 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16009 0.16011 0.16025 0.16026 0.16030 0.16112 0.16154 0.17969 0.20686 0.21148 0.21955 0.22001 0.22199 0.22386 0.22555 0.22826 0.24090 0.24432 0.24575 0.24774 0.24987 0.25002 0.25313 0.25598 0.25945 0.28407 0.31944 0.33366 0.33425 0.33478 0.33537 0.33579 0.33752 0.33866 0.33887 0.33941 0.34289 0.34522 0.34847 0.34847 0.34875 0.34880 0.34890 0.34900 0.34932 0.35031 0.35935 0.37064 0.39754 0.40761 0.40998 0.41544 0.41932 0.41944 0.42185 0.42525 0.43729 0.43986 0.44826 0.44839 0.45415 0.45509 0.45600 0.45778 0.45999 0.46286 0.46518 0.46905 0.48040 0.48770 0.53213 0.57285 0.66558 RFO step: Lambda=-5.43461154D-08. 1 2 0.00086441 0.00000049 0.00000042 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.43467 3.26641 3.26635 3.00048 3.28021 2.71614 2.71613 2.66492 1.93925 2.58096 2.57112 2.68205 2.66662 2.68205 2.66663 2.67689 2.86216 2.67687 2.86216 2.67014 2.06873 2.67015 2.06872 2.68711 2.67142 2.07179 2.67142 2.07179 2.08436 2.08756 2.09005 2.08436 2.08756 2.09004 2.66831 2.06946 2.66830 2.06946 2.06937 2.06937 2.66145 2.06484 2.66562 2.06706 2.66231 2.06796 1.60700 2.08501 1.86471 2.08515 1.86460 1.92365 2.14086 2.14113 2.26795 2.02297 1.99227 2.07053 2.00277 2.13612 2.14288 2.00264 2.13626 2.14287 2.03939 2.11532 2.12847 2.03940 2.11527 2.12851 2.07220 2.10342 2.10751 2.07219 2.10343 2.10750 1.98011 2.15678 2.14630 2.12395 2.06759 2.09164 2.12394 2.06760 2.09164 1.93437 1.94129 1.93824 1.89569 1.88651 1.86533 1.93438 1.94127 1.93825 1.89569 1.88652 1.86532 2.09734 2.08317 2.10263 2.09735 2.08317 2.10262 2.09044 2.09378 2.09895 2.09044 2.09378 2.09895 2.05924 2.11424 2.10970 2.07343 2.10348 2.10627 2.12398 2.03990 2.11931 2.09844 2.09185 2.09289 3.01132 0.81455 -1.38195 -3.01007 -0.81341 1.38310 -0.85133 2.29013 0.85094 -2.29079 3.14145 -0.00028 2.66333 -0.53400 -2.66473 0.53255 3.14140 0.00003 -0.00006 -3.14143 -3.14145 -0.00008 0.00004 -3.14155 3.09677 -0.04129 0.01115 -3.12691 -3.10225 0.02776 -0.02087 3.10915 -3.09686 0.04118 -0.01119 3.12686 3.10230 -0.02767 0.02086 -3.10911 0.00460 -3.13935 -3.14055 -0.00132 3.05941 0.94855 -1.12656 -0.07847 -2.18933 2.01874 -0.00457 3.13939 3.14060 0.00138 -3.06002 -0.94917 1.12593 0.07784 2.18869 -2.01939 0.01474 -3.13753 -3.11524 0.01567 -0.01470 3.13757 3.11524 -0.01568 3.14143 -0.00016 0.00008 -3.14152 -0.01018 3.13755 3.13381 -0.00164 0.01018 -3.13758 -3.13381 0.00162 0.00021 3.13565 -3.13058 0.00486 -0.00026 -3.13566 3.13054 -0.00487 -0.00003 3.14158 3.14156 -0.00002 -3.14159 0.00000 -0.00002 3.14157 3.14159 0.00000 0.00000 -3.14159 -0.00001 0.00006 0.00005 -0.00006 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 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 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00005 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 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0.00017 0.00014 -0.00002 0.00002 -0.00001 0.00003 0.00005 0.00001 -0.00002 0.00000 -0.00001 -0.00017 -0.00004 -0.00021 -0.00003 -0.00017 0.00000 -0.00014 0.00000 0.00015 0.00003 0.00018 0.00003 0.00017 -0.00001 0.00013 0.00006 0.00002 0.00023 0.00019 -0.00084 -0.00093 -0.00095 -0.00102 -0.00110 -0.00112 -0.00006 0.00000 -0.00020 -0.00015 0.00085 0.00091 0.00095 0.00100 0.00106 0.00110 0.00002 0.00003 0.00016 0.00018 0.00000 -0.00002 -0.00013 -0.00016 -0.00004 -0.00005 0.00001 0.00000 -0.00004 -0.00002 0.00000 0.00002 0.00006 0.00003 0.00000 -0.00003 0.00000 -0.00002 -0.00002 -0.00004 -0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00008 0.00007 -0.00001 0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 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0.00000 -0.00005 -0.00018 -0.00015 0.00003 0.00005 0.00018 0.00017 -0.00004 -0.00005 -0.00005 0.00006 -0.00003 0.00008 -0.00105 -0.00110 -0.00107 -0.00107 -0.00112 -0.00109 0.00003 -0.00010 0.00001 -0.00012 0.00103 0.00110 0.00105 0.00105 0.00112 0.00108 -0.00002 -0.00003 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00033 0.00031 -0.00016 -0.00017 0.00003 0.00005 -0.00008 -0.00006 -0.00008 -0.00004 0.00005 0.00010 0.00001 -0.00001 0.00002 0.00000 0.00007 0.00002 0.00006 0.00001 0.00009 0.00003 0.00011 0.00005 -0.00002 0.00001 0.00004 0.00007 -0.00003 -0.00005 0.00002 -0.00001 -0.00022 0.00035 0.00035 -0.00021 0.00007 0.00010 0.00009 -0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00005 -0.00001 0.00003 -0.00001 0.00003 0.00004 0.00000 0.00003 0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00004 0.00005 0.00000 -0.00004 0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00005 0.00001 0.00002 0.00001 -0.00021 0.00010 -0.00005 0.00002 -0.00003 0.00012 -0.00016 -0.00032 0.00002 -0.00012 0.00010 0.00000 -0.00009 0.00010 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00005 0.00005 -0.00002 -0.00002 0.00005 0.00002 0.00006 -0.00008 0.00001 0.00005 -0.00005 0.00003 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00009 0.00010 -0.00005 0.00003 0.00000 0.00001 -0.00009 0.00010 -0.00005 0.00003 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00005 0.00000 -0.00003 0.00003 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00002 0.00006 0.00001 -0.00006 0.00004 0.00004 -0.00009 0.00027 0.00036 0.00016 -0.00049 -0.00052 -0.00036 0.00012 0.00019 -0.00014 -0.00007 -0.00006 0.00002 -0.00024 -0.00006 0.00035 0.00011 0.00026 -0.00014 0.00018 -0.00021 -0.00027 0.00012 -0.00002 -0.00005 0.00018 -0.00001 -0.00001 -0.00019 -0.00019 -0.00038 0.00000 -0.00019 -0.00018 -0.00001 0.00006 0.00023 0.00021 0.00033 -0.00005 0.00008 0.00001 0.00008 0.00020 0.00027 -0.00189 -0.00203 -0.00202 -0.00209 -0.00222 -0.00221 -0.00002 -0.00010 -0.00019 -0.00027 0.00188 0.00201 0.00200 0.00205 0.00218 0.00218 0.00000 0.00000 0.00019 0.00020 -0.00001 -0.00002 -0.00013 -0.00014 0.00028 0.00026 -0.00015 -0.00018 -0.00001 0.00003 -0.00008 -0.00004 -0.00003 -0.00001 0.00005 0.00007 0.00001 -0.00003 0.00000 -0.00004 0.00004 0.00003 0.00005 0.00004 0.00007 0.00003 0.00010 0.00006 0.00000 0.00002 0.00004 0.00006 -0.00003 -0.00005 0.00000 -0.00002 3.43445 3.26676 3.26670 3.00028 3.28028 2.71624 2.71621 2.66488 1.93924 2.58095 2.57111 2.68204 2.66659 2.68205 2.66658 2.67687 2.86220 2.67686 2.86220 2.67018 2.06873 2.67019 2.06873 2.68713 2.67144 2.07179 2.67145 2.07179 2.08435 2.08752 2.09009 2.08436 2.08752 2.09009 2.66830 2.06946 2.66829 2.06946 2.06937 2.06937 2.66142 2.06484 2.66566 2.06706 2.66233 2.06797 1.60680 2.08511 1.86465 2.08517 1.86457 1.92377 2.14070 2.14082 2.26798 2.02284 1.99237 2.07053 2.00268 2.13622 2.14288 2.00262 2.13626 2.14290 2.03938 2.11528 2.12852 2.03938 2.11525 2.12855 2.07222 2.10348 2.10743 2.07220 2.10348 2.10745 1.98014 2.15677 2.14627 2.12396 2.06760 2.09163 2.12395 2.06760 2.09163 1.93438 1.94130 1.93815 1.89579 1.88646 1.86536 1.93438 1.94128 1.93816 1.89578 1.88647 1.86535 2.09732 2.08315 2.10267 2.09732 2.08314 2.10267 2.09044 2.09376 2.09898 2.09045 2.09375 2.09897 2.05925 2.11424 2.10970 2.07348 2.10345 2.10625 2.12403 2.03990 2.11925 2.09849 2.09190 2.09280 3.01159 0.81491 -1.38179 -3.01056 -0.81393 1.38274 -0.85121 2.29032 0.85079 -2.29086 3.14139 -0.00026 2.66308 -0.53406 -2.66438 0.53266 -3.14152 -0.00011 0.00013 3.14154 3.14146 0.00004 0.00002 3.14158 3.09695 -0.04130 0.01114 -3.12710 -3.10244 0.02738 -0.02086 3.10896 -3.09703 0.04118 -0.01112 3.12709 3.10251 -0.02734 0.02081 -3.10903 0.00461 -3.13927 -3.14035 -0.00105 3.05752 0.94652 -1.12858 -0.08056 -2.19155 2.01653 -0.00459 3.13929 3.14041 0.00111 -3.05814 -0.94716 1.12793 0.07990 2.19087 -2.01722 0.01474 -3.13753 -3.11505 0.01587 -0.01471 3.13755 3.11511 -0.01582 -3.14147 0.00009 -0.00007 3.14149 -0.01019 3.13758 3.13372 -0.00169 0.01015 -3.13759 -3.13376 0.00168 0.00022 3.13562 -3.13057 0.00482 -0.00021 -3.13564 3.13059 -0.00483 0.00004 -3.14158 -3.14152 0.00004 3.14159 0.00002 0.00002 -3.14155 3.14156 -0.00005 0.00000 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000011 0.003485 0.000864 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.393531e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 2 3 4 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 3 4 5 6 8 9 14 27 14 25 10 12 11 13 15 17 16 18 19 28 20 29 23 21 30 22 31 32 33 34 35 36 37 21 38 22 39 40 41 24 42 26 43 26 44 1.8175 1.7285 1.7285 1.5878 1.7358 1.4373 1.4373 1.4102 1.0262 1.3658 1.3606 1.4193 1.4111 1.4193 1.4111 1.4165 1.5146 1.4165 1.5146 1.413 1.0947 1.413 1.0947 1.422 1.4137 1.0963 1.4137 1.0963 1.103 1.1047 1.106 1.103 1.1047 1.106 1.412 1.0951 1.412 1.0951 1.0951 1.0951 1.4084 1.0927 1.4106 1.0938 1.4088 1.0943 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 3 3 3 4 4 5 2 2 2 2 14 14 3 3 10 4 4 11 8 8 15 9 9 16 8 8 19 9 9 20 6 6 7 10 10 21 11 11 22 10 10 10 32 32 33 11 11 11 35 35 36 12 12 21 13 13 22 15 15 19 16 16 20 14 14 24 23 23 26 7 7 26 1 1 24 2 2 2 2 2 2 3 4 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 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 4 5 6 5 6 6 8 9 14 27 27 25 10 12 12 11 13 13 15 17 17 16 18 18 19 28 28 20 29 29 7 23 23 21 30 30 22 31 31 32 33 34 33 34 34 35 36 37 36 37 37 21 38 38 22 39 39 19 40 40 20 41 41 24 42 42 26 43 43 26 44 44 24 25 25 92.0745 119.4625 106.8398 119.4705 106.8335 110.217 122.6622 122.678 129.9441 115.9075 114.1484 118.6325 114.7502 122.3907 122.7779 114.7426 122.3988 122.7776 116.8482 121.1991 121.9524 116.849 121.1962 121.9546 118.7284 120.5168 120.7513 118.7278 120.5178 120.751 113.4521 123.5742 122.9738 121.6933 118.4643 119.8422 121.6929 118.4647 119.8423 110.8315 111.2274 111.0532 108.6152 108.0891 106.8753 110.8321 111.2265 111.0536 108.6149 108.0898 106.8749 120.1685 119.3569 120.4717 120.1691 119.3567 120.4713 119.7733 119.9648 120.261 119.7734 119.9647 120.261 117.986 121.1371 120.8769 118.799 120.5205 120.6805 121.6949 116.8775 121.4276 120.2319 119.8543 119.9139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 4 5 6 3 5 6 3 3 4 4 5 5 2 2 2 2 2 2 27 27 25 25 14 14 3 3 12 12 3 3 10 10 4 4 13 13 4 4 11 11 8 8 17 17 8 8 8 15 15 15 9 9 18 18 9 9 9 16 16 16 8 8 28 28 9 9 29 29 6 6 7 7 10 10 30 30 11 11 31 31 12 12 38 38 13 13 39 39 14 14 42 42 23 23 43 43 7 7 44 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 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 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 3 3 3 4 4 4 6 6 6 6 6 6 8 8 9 9 14 14 14 14 14 14 25 25 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 8 8 8 9 9 9 14 27 14 27 14 27 10 12 11 13 7 23 7 23 6 23 26 44 15 17 15 17 19 28 19 28 16 18 16 18 20 29 20 29 21 30 21 30 32 33 34 32 33 34 22 31 22 31 35 36 37 35 36 37 21 38 21 38 22 39 22 39 24 42 24 42 19 40 19 40 20 41 20 41 15 40 15 40 16 41 16 41 26 43 26 43 1 25 1 25 1 24 1 172.5358 46.6704 -79.1801 -172.4641 -46.605 79.246 -48.7775 131.2149 48.7551 -131.2525 179.9916 -0.0161 152.5974 -30.596 -152.6776 30.5129 -180.0108 0.0019 -0.0033 180.0094 180.0079 -0.0047 0.0025 180.0023 177.4318 -2.3659 0.639 -179.1587 -177.7459 1.5906 -1.1955 178.141 -177.437 2.3597 -0.6409 179.1557 177.7486 -1.5854 1.1952 -178.1388 0.2637 -179.8716 -179.9402 -0.0755 175.2913 54.348 -64.5474 -4.496 -125.4393 115.6653 -0.2617 179.8739 179.9434 0.0789 -175.326 -54.3833 64.5111 4.4602 125.4028 -115.7028 0.8448 -179.7672 -178.4901 0.8979 -0.8423 179.7694 178.4901 -0.8982 -180.0095 -0.0094 0.0044 180.0044 -0.5833 179.7686 179.5539 -0.0943 0.5833 -179.77 -179.5541 0.0926 0.0123 179.6594 -179.3688 0.2783 -0.0147 -179.6603 179.3668 -0.2788 -0.0019 -180.0009 -180.0019 -0.001 180.0 -0.0002 -0.0009 -180.0011 179.9997 -0.0001 -0.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370.6416609999997 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AuxInfo=1/0/N:17,18,21,22,19,20,15,16,12,13,24,23,25,10,11,26,8,9,14,1,7,6,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(17,18)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1,26.4/rA:44ClP4OOO1NN2C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s3;s4;s8;s9;s8;s9;s6s7;s10;s11;s10;s11;s12;s13;s15s19;s16s20;s14;s23;s7;s1s24s25;s6;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.298476 0.000000 7.272150 1.728510 0.000000 7.271929 1.728480 2.488311 0.000000 8.660189 1.587787 2.865067 2.865157 0.000000 5.976702 1.735811 2.781938 2.781801 2.727452 0.000000 4.079982 4.011213 4.639146 4.639023 5.001297 2.321018 0.000000 7.797363 2.781231 1.437321 3.896298 3.445569 3.537239 5.179518 0.000000 7.798256 2.781404 3.896264 1.437312 3.445601 3.537946 5.180611 5.270694 0.000000 7.598231 3.987050 2.405899 4.833995 4.842979 4.483511 5.672700 1.419277 6.265038 0.000000 7.600261 3.987375 4.833992 2.405792 4.843076 4.484804 5.674852 6.265041 1.419281 7.064794 0.000000 8.793934 3.213215 2.496025 4.638690 3.205085 3.985046 5.746727 1.411116 5.862702 2.484779 7.041024 0.000000 8.794615 3.213312 4.638608 2.496117 3.205079 3.985555 5.747587 5.862697 1.411120 7.041021 2.484781 6.143402 0.000000 4.572225 2.853944 3.379420 3.379094 4.097117 1.410213 1.365783 4.121641 4.122252 4.682786 4.684193 4.860437 4.860806 0.000000 8.466566 5.160941 3.698236 6.175955 5.765709 5.571074 6.616476 2.415973 7.593385 1.416547 8.453942 2.824079 8.269138 5.797454 0.000000 8.469245 5.161315 6.175927 3.698162 5.765835 5.572612 6.619187 7.593382 2.415979 8.453935 1.416539 8.269136 2.824091 5.799147 9.832202 0.000000 6.838904 4.424010 2.806141 4.787979 5.618944 4.797051 5.670765 2.556445 6.198083 1.514592 6.710202 3.868819 7.219929 4.624998 2.563483 8.126708 0.000000 6.841312 4.424278 4.787952 2.805898 5.618989 4.798313 5.673021 6.198013 2.556410 6.710128 1.514591 7.219856 3.868797 4.626553 8.126643 2.563502 6.048630 0.000000 9.533987 4.606029 3.767571 6.032509 4.510708 5.186985 6.676793 2.429919 7.274575 2.859129 8.437596 1.412979 7.536313 5.939717 2.444298 9.678762 4.373649 8.548820 0.000000 9.535420 4.606252 6.032431 3.767624 4.510776 5.187951 6.678445 7.274577 2.429919 8.437596 2.859117 7.536323 1.412984 5.940605 9.678769 2.444296 8.548892 4.373635 8.920069 0.000000 9.386960 5.421906 4.235915 6.688707 5.643815 5.874499 7.070073 2.800952 8.037605 2.471669 9.065692 2.448588 8.494182 6.348583 1.413654 10.386385 3.867320 8.949334 1.412011 9.902022 0.000000 9.389294 5.422238 6.688650 4.235902 5.643927 5.875895 7.072536 8.037603 2.800954 9.065687 2.471659 8.494184 2.448594 6.350032 10.386387 1.413657 8.949402 3.867329 9.902017 1.412005 10.768552 0.000000 4.109815 3.314258 3.298877 3.298388 4.821429 2.495706 2.449755 4.174855 4.175083 4.420129 4.421002 5.243326 5.243367 1.421956 5.655687 5.656724 3.915747 3.916903 6.310880 6.311262 6.489231 6.490030 0.000000 2.806238 4.721227 4.587284 4.586891 6.212470 3.747659 2.827877 5.321382 5.321803 5.286634 5.287857 6.437531 6.437750 2.425904 6.410855 6.412363 4.529822 4.531430 7.373371 7.374030 7.364430 7.365642 1.408380 0.000000 2.799575 5.185640 5.585219 5.585081 6.303393 3.583427 1.360578 6.099814 6.100937 6.336754 6.339067 6.810145 6.811034 2.344664 7.241100 7.244071 6.082828 6.085358 7.648914 7.650654 7.846482 7.849148 2.791666 2.440627 0.000000 1.817547 5.500359 5.589729 5.589482 6.843313 4.161643 2.418713 6.184231 6.185074 6.189846 6.191770 7.134478 7.135089 2.755243 7.167621 7.170070 5.606654 5.608930 7.982330 7.983627 7.999571 8.001678 2.426388 1.410583 1.408834 0.000000 6.394896 2.371225 3.579145 3.579230 2.791059 1.026206 2.394609 4.113671 4.114777 5.135330 5.137113 4.248443 4.249430 2.055695 6.066844 6.069049 5.629075 5.630719 5.350452 5.352073 6.166813 6.168949 3.368199 4.481210 3.754416 4.625411 0.000000 9.161757 2.872329 2.750472 4.386959 2.372529 3.786047 5.768057 2.181403 5.431172 3.470623 6.723484 1.094722 5.480304 4.908746 3.918538 7.842470 4.737330 7.129659 2.185577 6.829713 3.444761 7.900047 5.480865 6.773900 6.961670 7.423017 3.892469 0.000000 9.161724 2.872230 4.386860 2.750644 2.372400 3.785929 5.768059 5.431174 2.181413 6.723496 3.470629 5.480307 1.094718 4.908496 7.842486 3.918546 7.129749 4.737305 6.829707 2.185574 7.900055 3.444758 5.480523 6.773655 6.961696 7.422933 3.892644 4.693708 0.000000 8.595465 6.105643 4.568304 6.992917 6.816623 6.423212 7.233296 3.410287 8.426546 2.165399 9.180243 3.920405 9.196611 6.468094 1.096343 10.581390 2.759392 8.703686 3.437301 10.597329 2.177806 11.227426 6.170321 6.732072 7.691922 7.478891 6.959382 5.014806 8.833181 0.000000 8.598846 6.106057 6.992902 4.568203 6.816766 6.424931 7.236459 8.426540 3.410295 9.180233 2.165396 9.196603 3.920418 6.470082 10.581387 1.096344 8.703747 2.759435 10.597319 3.437299 11.227421 2.177810 6.171619 6.733975 7.695484 7.481911 6.961805 8.833157 5.014814 11.265413 0.000000 7.161026 5.520920 3.893160 5.862338 6.681980 5.817497 6.472482 3.465766 7.259767 2.167666 7.696931 4.650535 8.310118 5.534167 2.663429 9.110628 1.102994 6.922049 4.882931 9.628644 4.074420 9.986981 4.756709 5.133088 6.731451 6.147165 6.620084 5.610726 8.229140 2.398447 9.629499 0.000000 7.262918 4.321785 2.697253 4.338975 5.540828 4.988478 6.094646 2.845732 5.706621 2.173919 6.125358 4.193203 6.789859 4.904704 3.322403 7.528480 1.104687 5.412587 4.877647 8.074597 4.533034 8.398530 4.066239 4.767488 6.553405 6.003553 5.901746 4.927585 6.787644 3.576152 8.067241 1.792993 0.000000 5.739128 4.214804 2.866014 4.532162 5.572634 4.228389 4.761460 2.910216 5.880780 2.172734 6.302859 4.245048 6.961172 3.788267 3.266278 7.706252 1.106004 5.585178 4.880180 8.246949 4.490941 8.574667 2.974614 3.457127 5.051190 4.510481 5.083586 5.012156 6.955233 3.483011 8.243272 1.788127 1.775648 0.000000 7.163778 5.521185 5.862309 3.892971 6.682037 5.818752 6.474865 7.259692 3.465769 7.696856 2.167672 8.310038 4.650556 5.535714 9.110563 2.663455 6.922046 1.102994 9.628567 4.882952 9.986911 4.074453 4.757814 5.134755 6.734204 6.149647 6.621788 8.229039 5.610750 9.629440 2.398482 7.720449 6.249076 6.438307 0.000000 7.265260 4.322133 4.338982 2.697468 5.540860 4.989692 6.096685 5.706656 2.845890 6.125580 2.173909 6.789771 4.193287 4.906255 7.528717 3.322216 5.413064 1.104691 8.074579 4.877584 8.398652 4.532869 4.067639 4.769273 6.555709 6.005760 5.903187 6.787405 4.927735 8.067573 3.575881 6.249550 4.642099 5.114495 1.792992 0.000000 5.741490 4.214902 4.532061 2.865213 5.572619 4.229562 4.763766 5.880529 2.909930 6.302409 2.172738 6.961041 4.244855 3.789813 7.705803 3.266521 5.584619 1.106004 8.246748 4.880182 8.574327 4.491124 2.975669 3.458695 5.053790 4.512800 5.085159 6.955225 5.011876 8.242733 3.483416 6.437757 5.113336 4.954485 1.788134 1.775646 0.000000 10.390886 5.248487 4.660181 6.756936 4.841578 5.815914 7.326035 3.422196 7.900389 3.954220 9.143303 2.170938 7.988316 6.687389 3.440641 10.316247 5.468706 9.385870 1.095112 9.327993 2.182052 10.409423 7.205767 8.295985 8.360004 8.820487 5.814585 2.509683 7.173038 4.347239 11.281535 5.959516 5.950418 5.955303 10.477922 8.947843 9.117411 0.000000 10.392156 5.248669 6.756843 4.660265 4.841632 5.816737 7.327498 7.900394 3.422196 9.143309 3.954207 7.988330 2.170940 6.688118 10.316258 3.440637 9.385947 5.468692 9.327997 1.095112 10.409434 2.182042 7.206039 8.296512 8.361554 8.821611 5.816062 7.173052 2.509677 11.281550 4.347234 10.478004 8.947926 9.117552 5.959540 5.950345 5.955311 9.620130 0.000000 10.147848 6.492219 5.330588 7.782500 6.631242 6.883558 7.955533 3.895991 9.125897 3.457699 10.160742 3.442051 9.551298 7.326120 2.178066 11.479849 4.740514 10.031296 2.179761 10.954844 1.095062 11.846553 7.482782 8.281276 8.678780 8.847064 7.111045 4.352869 8.921628 2.506159 12.322436 4.754514 5.444442 5.381618 11.061718 9.466951 9.642471 2.519205 11.430191 0.000000 10.150590 6.492577 7.782439 5.330575 6.631369 6.885077 7.958306 9.125895 3.895994 10.160737 3.457690 9.551300 3.442057 7.327738 11.479850 2.178067 10.031364 4.740534 10.954838 2.179756 11.846553 1.095062 7.483700 8.282675 8.681831 8.849490 7.113377 8.921619 4.352864 12.322440 2.506162 11.061787 9.466808 9.642833 4.754554 5.444219 5.381894 11.430179 2.519194 12.921110 0.000000 4.986740 2.966254 2.652503 2.651804 4.552390 2.777196 3.432960 3.710426 3.710108 3.952528 3.952494 4.907907 4.907526 2.196067 5.302582 5.302594 3.332357 3.332498 6.040296 6.040038 6.207780 6.207681 1.092669 2.181047 3.883943 3.426567 3.779863 5.172898 5.172410 5.831583 5.831719 4.248221 3.233246 2.569155 4.248293 3.233910 2.568919 6.984877 6.984587 7.242553 7.242501 0.000000 2.951782 5.390896 5.023557 5.023113 6.945553 4.661760 3.921680 5.768303 5.768483 5.539215 5.540011 7.006348 7.006373 3.428405 6.666075 6.667080 4.514063 4.515237 7.908586 7.908924 7.762919 7.763678 2.178243 1.093840 3.436500 2.181929 5.473991 7.427250 7.426952 6.854205 6.855545 4.968999 4.639698 3.484909 4.970224 4.641230 3.485883 8.893068 8.893307 8.660927 8.661831 2.524640 0.000000 2.954912 6.096841 6.577451 6.577386 7.080453 4.417413 2.096406 7.003077 7.004385 7.238266 7.240875 7.600856 7.601953 3.320992 8.036441 8.039879 7.053140 7.055924 8.354761 8.356865 8.558064 8.561227 3.885602 3.442109 1.094316 2.188630 4.382201 7.721643 7.721772 8.463187 8.467321 7.648843 7.586602 6.026988 7.651946 7.589076 6.029816 8.990926 8.992847 9.323658 9.327322 4.977576 4.356202 0.000000 0.1652252 0.1460942 0.0911035 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= 289 289 289 289 290 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 20100 NPrTT= 101174 LenC2= 16701 LenP2D= 50204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 7.23D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 291 291 294 294 294 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1869.08370706063 -1868.97652735220 0.107179708437 -1869.38659150022 -0.410064148017 -1868.47471859909 0.911872901124 -1869.65810102221 -1.183382423123 -1869.70833698917 -0.050235966954 -1869.71321238990 -0.004875400729 -1869.71336728751 -0.000154897616 -1869.71345798091 -0.000090693396 -1869.71346483341 -0.000006852505 -1869.71388553812 -0.000420704707 -1869.71389864016 -0.000013102037 -1869.71389163579 0.000007004367 -1869.71389983610 -0.000008200310 -1869.71390009482 -0.000000258719 -1869.71390009663 -0.000000001814 -1869.71390009821 -0.000000001573 -1869.71390009816 0.000000000049 -1869.71390009820 -0.000000000042 -1869.71390010 19 1.863722466647e+03 -9.693552147714e+03 3.310457988425e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 402653184 MDV= 402453067 LenX= 402453067 LenY= 402355282 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. 7.89050844e-04 1.59274392e-01 1.94564826e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 15 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000018096 -0.041621361 0.029983589 0.000030416 -0.088491402 0.059000641 -0.014695329 0.003067309 0.020477419 0.014727389 0.003037497 0.020435518 -0.000051009 0.074812586 -0.106613740 -0.000030093 -0.006301329 -0.010430220 0.000007381 0.014843539 -0.002632788 -0.019180979 0.002704509 0.006878741 0.019191587 0.002729953 0.006864263 -0.000299192 0.003071229 0.000908290 0.000290187 0.003073751 0.000916365 0.003186442 0.001583951 0.000287993 -0.003175202 0.001569471 0.000292740 -0.000000655 -0.014199312 -0.007871684 -0.004838774 -0.002139455 -0.001880401 0.004840645 -0.002129002 -0.001894547 0.002819827 -0.013483534 0.006301544 -0.002796442 -0.013505946 0.006271880 -0.001089611 0.010932635 -0.002577218 0.001071725 0.010939820 -0.002554459 -0.010366953 0.003820984 -0.003881644 0.010359974 0.003833335 -0.003888071 0.000001874 0.014518416 -0.002774707 0.000007800 -0.001636108 0.006407137 -0.000008256 -0.000800861 -0.003628162 -0.000017612 0.022044871 -0.021935521 0.000017844 0.005775962 0.014684423 0.003456210 0.000949949 0.001160589 -0.003459742 0.000948094 0.001170874 -0.002843361 -0.003247332 -0.000026075 0.002843976 -0.003246210 -0.000037050 -0.004519431 0.000207635 -0.000713488 0.000749833 -0.000101798 -0.000910199 0.001987071 -0.002478967 -0.002116625 0.004517808 0.000214817 -0.000720636 -0.000757800 -0.000098129 -0.000903552 -0.001992193 -0.002470445 -0.002117728 -0.000570387 0.003942216 -0.000624228 0.000567855 0.003945552 -0.000616608 -0.003803170 0.001688667 -0.000966903 0.003799609 0.001693720 -0.000969223 -0.000002444 -0.001654912 -0.001648245 0.000000815 0.000261148 0.000927247 0.000004271 0.001394486 0.001964471 0.106613740 0.016626444 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1869.75629219796 -1869.75630596663 -0.000013768666 -1869.75630412779 0.000001838835 -1869.75630615856 -0.000002030768 -1869.75630621263 -0.000000054072 -1869.75630621685 -0.000000004213 -1869.75630621746 -0.000000000608 -1869.75630621755 -0.000000000095 -1869.75630621755 -0.000000000004 -1869.75630622 9 1.862096774851e+03 -9.532643517033e+03 3.230848408986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 402653184 MDV= 402453067 LenX= 402453067 LenY= 402355282 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.718085 -76.544619 -18.822123 -18.822113 -18.770242 -14.055541 -14.025272 -10.009568 -9.982349 -9.978696 -9.978688 -9.964783 -9.951035 -9.939962 -9.927265 -9.927257 -9.913627 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0.795143 0.808893 0.823091 0.823795 0.856391 0.869560 0.882570 0.902694 0.904726 0.913697 0.927133 0.937695 0.938255 0.939754 0.960603 0.972984 0.978995 0.982655 0.994084 1.005774 1.019123 1.027862 1.042483 1.071743 1.081136 1.088689 1.127446 1.141412 1.144101 1.149586 1.164876 1.191605 1.194052 1.215551 1.225253 1.225893 1.250032 1.275442 1.285815 1.308807 1.312285 1.346929 1.384513 1.441550 1.449235 1.465254 1.528603 1.613868 1.666155 1.769294 4.647688 4.763035 4.787984 5.861484 5.890798 5.894064 6.300571 8.799580 22.264107 22.276613 22.280181 22.464630 22.527176 22.528523 22.543208 22.569586 22.569839 22.602287 22.631172 22.634365 22.645134 22.648419 22.679250 22.679764 22.715426 22.773489 22.774757 31.470886 31.548976 41.500985 41.504376 41.543715 166.671167 217.702873 137.016898 106.133624 29.116031 29.116098 29.118092 22.044095 22.045869 15.957398 15.955860 15.956617 15.956619 15.955089 15.955025 15.954221 15.955384 15.955385 15.955904 15.955904 15.955022 15.955020 15.954336 15.954339 15.956027 15.956027 15.955880 15.955882 21.398256 20.479038 20.497866 20.497793 15.610890 14.673790 14.677686 14.677304 2.495012 2.655432 2.144752 2.491627 2.035524 2.470527 1.571009 1.565732 1.909652 1.629227 1.531829 1.982138 1.880999 1.755065 1.739525 1.516142 1.697179 1.683637 1.828206 1.578269 1.487757 1.599582 1.641298 1.449974 1.520906 1.616974 1.637926 1.586044 1.332845 1.525812 1.427604 1.377629 1.347379 1.240028 2.044972 1.390143 1.305721 1.268015 1.248771 1.529316 1.303801 1.299475 1.691241 1.447762 1.536941 1.188415 1.207151 1.463532 1.663359 1.855824 1.430230 1.424714 1.585969 1.398842 1.727046 1.549686 1.799377 2.387522 1.537637 2.232064 2.260173 1.910451 1.200956 1.191201 1.749899 1.428942 1.576725 1.601178 3.422370 1.762358 1.438790 1.459753 1.683759 1.572848 2.747409 2.603795 2.532052 2.285239 1.376382 2.024441 1.657033 1.501780 1.692577 1.727772 1.787221 1.213330 1.153119 1.290228 1.311370 1.275231 1.249652 1.182578 1.363502 1.541871 1.379863 1.453694 1.756862 1.204553 1.326897 1.813680 1.106333 1.025808 1.520861 1.484927 1.292915 1.383415 1.182798 1.244905 1.618219 1.228702 0.983459 1.409572 1.378537 1.732927 1.388565 1.509761 1.711007 1.356462 1.475597 1.402508 1.386791 1.434105 1.180661 1.446700 1.407065 1.404546 1.526960 1.493770 1.948889 1.621578 1.896446 2.192805 2.129789 2.153625 1.755134 1.560773 1.669934 1.983572 1.864723 1.935024 2.059512 1.675980 1.949930 2.006589 1.910528 2.115801 1.848988 1.879034 1.731282 2.131372 1.847072 1.948920 1.555263 2.418544 2.075112 1.954010 2.097318 1.883932 2.232775 2.048960 1.925664 1.683909 2.424016 1.953191 2.192397 2.978004 2.199750 2.050065 2.744962 2.396092 2.248972 2.621566 1.995427 1.963622 2.325833 2.813266 3.453939 2.945682 2.019965 2.433983 1.986208 2.235950 2.096629 3.204161 2.370955 2.226134 2.661316 2.758841 2.731101 2.623146 2.547496 2.507196 2.701011 2.675107 2.625086 2.684877 2.802025 2.776258 2.701829 2.965915 2.754192 3.000155 2.976785 2.894509 2.951784 2.731744 3.004518 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74384 1.22401 0.97470 1.01020 1.08990 0.92973 1.80267 1.78363 1.80110 0.22781 0.22872 0.22733 0.91699 0.68085 0.90349 0.97813 0.59615 0.92661 0.74223 1.22734 0.95418 1.02607 1.03366 0.24585 1.82870 1.83106 1.82858 0.16566 0.16499 0.16540 0.54433 0.57827 0.54849 0.37788 0.22454 0.18849 1.13236 0.85936 0.93457 0.96501 0.98390 1.29887 1.13762 0.26962 0.51281 0.43969 1.13236 0.85936 0.93455 0.96502 0.98383 1.29876 1.13783 0.26966 0.51275 0.43978 1.13271 0.85901 0.96482 1.01991 1.18213 1.07908 1.05431 0.47793 0.41278 0.41392 1.15915 0.83107 0.80339 0.85961 1.19393 0.93547 0.98711 0.52322 0.20240 0.26236 1.15972 0.83036 0.88528 0.74216 0.86561 0.92677 1.14243 0.29707 -0.08121 0.29667 1.17447 0.81388 0.77135 0.35741 0.71391 0.88075 0.92667 -0.03573 0.11555 0.04909 1.17447 0.81388 0.77136 0.35738 0.71402 0.88063 0.92666 -0.03591 0.11582 0.04896 1.17439 0.81398 0.75712 0.38805 0.91287 0.80975 0.86121 -0.12015 0.09860 -0.01543 1.17439 0.81398 0.75711 0.38803 0.91283 0.80974 0.86127 -0.12023 0.09883 -0.01556 1.17434 0.81409 0.75070 0.54286 0.93982 0.81805 0.87588 0.06368 0.19558 0.15877 1.17434 0.81409 0.75070 0.54285 0.93991 0.81795 0.87589 0.06395 0.19551 0.15860 1.17439 0.81421 0.77480 0.25607 0.80249 0.82788 0.91864 0.18490 -0.11523 0.13532 1.17441 0.81407 0.75447 0.54058 0.91337 0.81367 0.88056 0.09337 0.21831 0.17807 1.17441 0.81407 0.75447 0.54058 0.91340 0.81358 0.88061 0.09361 0.21822 0.17794 1.17418 0.81430 0.72223 0.73752 0.93592 0.91136 0.88623 0.22853 0.20599 0.17800 1.17418 0.81430 0.72223 0.73750 0.93597 0.91135 0.88619 0.22861 0.20597 0.17793 1.17441 0.81414 0.75483 0.53785 0.90743 0.81313 0.88328 -0.01587 0.20369 0.15520 1.17441 0.81414 0.75483 0.53786 0.90740 0.81307 0.88337 -0.01604 0.20383 0.15521 1.17440 0.81417 0.75487 0.52106 0.93870 0.80641 0.86310 0.13834 0.16433 0.06147 1.17440 0.81417 0.75487 0.52105 0.93868 0.80636 0.86317 0.13823 0.16451 0.06140 1.17432 0.81414 0.75617 0.49546 0.78856 0.94205 0.90598 0.24491 0.06832 0.05494 1.17441 0.81409 0.75877 0.50807 0.74514 0.90912 0.95233 0.22346 -0.09250 0.14245 1.17441 0.81412 0.76665 0.50261 0.76211 0.89663 0.92861 0.20352 0.18257 0.12164 1.17445 0.81403 0.74815 0.63709 0.84538 0.77911 0.92847 0.25956 -0.08478 -0.04810 0.47457 0.15242 0.50661 0.19857 0.50661 0.19858 0.51585 0.24875 0.51585 0.24875 0.51114 0.26724 0.50631 0.24756 0.50849 0.24940 0.51114 0.26724 0.50631 0.24757 0.50849 0.24943 0.51505 0.25194 0.51505 0.25194 0.51544 0.25454 0.51544 0.25454 0.50911 0.19631 0.51012 0.22025 0.51187 0.22002 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl P O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.045855 1.324299 -0.533799 -0.533908 -0.596601 -0.757715 -0.064859 0.232637 0.232733 0.319613 0.319611 -0.333757 -0.333780 0.226519 -0.380887 -0.380904 -0.794263 -0.794228 -0.228088 -0.228090 -0.236853 -0.236856 -0.244869 -0.135341 -0.352869 -0.053363 0.373003 0.294820 0.294814 0.235400 0.235400 0.221620 0.246128 0.242108 0.221619 0.246125 0.242071 0.233010 0.233006 0.230015 0.230011 0.294584 0.269624 0.268117 0.00000 3.24296173e-04 -4.00364994e-01 6.19290432e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0008 -1.0176 1.5741 1.8744 -145.5153 -180.5963 -160.2094 0.0196 0.0005 -4.9517 16.5917 -18.4893 1.8976 0.0196 0.0005 -4.9517 0.0621 156.9420 11.9120 0.0656 81.2327 3.6987 0.0666 35.6715 -22.6529 -0.0014 -7123.4608 -6759.0773 -1517.5286 -0.6861 1.3282 -1.1652 364.9128 1.1955 252.8795 -2469.3541 -1526.5272 -1289.8693 -76.7788 0.2893 -0.2069 0 -1869.7563062 3.693E-9 1.944E-5 12.3355215,-13.7463192,1.4107977,0.014602,0.0003932,-3.6814456 C01 [X(C19H18Cl1N2O3P1)] 0.0003243 -0.400365 0.6192904 @ -0.000000358 0.000011427 -0.000018414 0.000004121 0.000063450 -0.000145353 -0.000025029 -0.000036054 0.000044607 0.000026665 -0.000026124 0.000043759 0.000003805 -0.000021690 0.000058057 0.000006572 -0.000024835 0.000005351 0.000006877 -0.000001696 0.000006241 -0.000019190 0.000040001 0.000006983 0.000022216 0.000042104 0.000005983 -0.000000348 0.000004249 0.000006948 -0.000003006 0.000001457 0.000007607 -0.000000145 -0.000014608 -0.000001910 -0.000006763 -0.000016645 0.000001233 -0.000026120 0.000012316 -0.000009464 -0.000000372 -0.000012936 -0.000013636 0.000002383 -0.000014692 -0.000014952 0.000008053 0.000002710 0.000027405 -0.000006536 0.000001447 0.000027531 -0.000006269 0.000006297 0.000006348 0.000003423 0.000005711 0.000004915 0.000003512 0.000003449 -0.000002683 -0.000002061 0.000004512 0.000000371 0.000006790 -0.000004581 0.000011956 0.000000172 0.000005376 -0.000013239 0.000002177 0.000014437 -0.000019412 0.000001109 -0.000023335 -0.000006722 0.000002223 0.000006462 0.000002310 -0.000001112 0.000012816 0.000009409 -0.000001620 0.000011531 0.000007864 -0.000001607 0.000000355 0.000002721 0.000001165 0.000000332 0.000003603 0.000001952 -0.000001616 -0.000003307 0.000005461 -0.000008404 -0.000014690 -0.000002088 -0.000015793 -0.000008308 -0.000001168 -0.000001547 -0.000003443 -0.000005547 -0.000009070 -0.000014662 0.000000919 -0.000015498 -0.000008706 0.000001261 0.000002519 0.000005372 -0.000001844 0.000001985 0.000004711 -0.000003053 -0.000001043 0.000007967 0.000002644 -0.000001469 0.000007587 0.000001413 -0.000003113 -0.000002672 0.000000021 -0.000001471 -0.000008105 -0.000000699 0.000001276 -0.000007164 370.6416609999997 AuxInfo=1/0/N:17,18,21,22,19,20,15,16,12,13,24,23,25,10,11,26,8,9,14,1,7,6,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(17,18)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1,26.4/rA:44ClP4OOO1NN2C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s3;s4;s8;s9;s8;s9;s6s7;s10;s11;s10;s11;s12;s13;s15s19;s16s20;s14;s23;s7;s1s24s25;s6;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000258629 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H18ClN2O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 370.6416609999997 0 1 AuxInfo=1/0/N:17,18,21,22,19,20,15,16,12,13,24,23,25,10,11,26,8,9,14,1,7,6,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(17,18)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1,26.4/rA:44ClP4OOO1NN2C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s3;s4;s8;s9;s8;s9;s6s7;s10;s11;s10;s11;s12;s13;s15s19;s16s20;s14;s23;s7;s1s24s25;s6;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10359.inp" -scrdir="/scratch/" chk=000258629-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 000258629 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 35 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000180 0.000050 0.078559 0.025614 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.922678e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2569.9420844956 312 720 312 101 101 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370.6416609999997 AuxInfo=1/0/N:17,18,21,22,19,20,15,16,12,13,24,23,25,10,11,26,8,9,14,1,7,6,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(17,18)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1,26.4/rA:44ClP4OOO1NN2C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s3;s4;s8;s9;s8;s9;s6s7;s10;s11;s10;s11;s12;s13;s15s19;s16s20;s14;s23;s7;s1s24s25;s6;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.298476 0.000000 7.272150 1.728509 0.000000 7.271929 1.728480 2.488311 0.000000 8.660189 1.587787 2.865066 2.865157 0.000000 5.976701 1.735811 2.781938 2.781801 2.727453 0.000000 4.079982 4.011214 4.639146 4.639024 5.001298 2.321018 0.000000 7.797363 2.781232 1.437322 3.896298 3.445569 3.537239 5.179519 0.000000 7.798256 2.781404 3.896263 1.437312 3.445600 3.537946 5.180611 5.270694 0.000000 7.598231 3.987049 2.405899 4.833994 4.842979 4.483511 5.672700 1.419277 6.265037 0.000000 7.600261 3.987375 4.833992 2.405792 4.843075 4.484804 5.674853 6.265041 1.419280 7.064793 0.000000 8.793934 3.213214 2.496026 4.638690 3.205085 3.985046 5.746727 1.411116 5.862702 2.484779 7.041023 0.000000 8.794614 3.213312 4.638608 2.496117 3.205078 3.985555 5.747588 5.862697 1.411120 7.041021 2.484781 6.143402 0.000000 4.572224 2.853944 3.379420 3.379094 4.097117 1.410213 1.365783 4.121642 4.122252 4.682786 4.684192 4.860437 4.860806 0.000000 8.466566 5.160941 3.698236 6.175955 5.765709 5.571074 6.616476 2.415973 7.593385 1.416547 8.453942 2.824079 8.269138 5.797454 0.000000 8.469244 5.161315 6.175927 3.698162 5.765834 5.572612 6.619187 7.593382 2.415979 8.453934 1.416540 8.269136 2.824091 5.799147 9.832202 0.000000 6.838904 4.424010 2.806141 4.787979 5.618944 4.797050 5.670765 2.556444 6.198083 1.514592 6.710201 3.868819 7.219928 4.624998 2.563483 8.126708 0.000000 6.841311 4.424278 4.787952 2.805897 5.618988 4.798312 5.673021 6.198013 2.556410 6.710128 1.514592 7.219856 3.868797 4.626553 8.126642 2.563503 6.048630 0.000000 9.533986 4.606028 3.767570 6.032508 4.510708 5.186985 6.676793 2.429919 7.274575 2.859129 8.437595 1.412979 7.536312 5.939717 2.444298 9.678762 4.373648 8.548819 0.000000 9.535419 4.606252 6.032431 3.767624 4.510776 5.187951 6.678445 7.274578 2.429919 8.437596 2.859116 7.536323 1.412985 5.940605 9.678769 2.444295 8.548892 4.373634 8.920068 0.000000 9.386960 5.421906 4.235915 6.688707 5.643815 5.874499 7.070073 2.800951 8.037605 2.471669 9.065691 2.448588 8.494182 6.348583 1.413654 10.386385 3.867320 8.949334 1.412011 9.902022 0.000000 9.389293 5.422238 6.688650 4.235902 5.643927 5.875895 7.072536 8.037604 2.800954 9.065687 2.471659 8.494184 2.448594 6.350032 10.386386 1.413657 8.949402 3.867330 9.902016 1.412004 10.768552 0.000000 4.109815 3.314259 3.298877 3.298388 4.821429 2.495705 2.449756 4.174855 4.175083 4.420129 4.421002 5.243326 5.243366 1.421956 5.655687 5.656723 3.915747 3.916903 6.310879 6.311262 6.489231 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2.181403 5.431172 3.470622 6.723484 1.094722 5.480304 4.908746 3.918538 7.842469 4.737330 7.129659 2.185576 6.829713 3.444761 7.900047 5.480865 6.773900 6.961670 7.423017 3.892470 0.000000 9.161723 2.872230 4.386859 2.750644 2.372400 3.785930 5.768059 5.431174 2.181413 6.723496 3.470628 5.480307 1.094718 4.908496 7.842486 3.918546 7.129749 4.737305 6.829706 2.185574 7.900055 3.444758 5.480523 6.773655 6.961696 7.422933 3.892644 4.693708 0.000000 8.595466 6.105643 4.568305 6.992918 6.816623 6.423212 7.233296 3.410287 8.426546 2.165400 9.180243 3.920405 9.196611 6.468095 1.096344 10.581390 2.759392 8.703686 3.437300 10.597330 2.177806 11.227426 6.170321 6.732073 7.691922 7.478891 6.959382 5.014806 8.833182 0.000000 8.598845 6.106057 6.992901 4.568202 6.816766 6.424930 7.236459 8.426540 3.410295 9.180232 2.165396 9.196603 3.920418 6.470082 10.581387 1.096344 8.703747 2.759435 10.597319 3.437299 11.227420 2.177810 6.171619 6.733974 7.695483 7.481911 6.961805 8.833157 5.014814 11.265413 0.000000 7.161027 5.520920 3.893160 5.862338 6.681980 5.817496 6.472482 3.465766 7.259767 2.167666 7.696931 4.650535 8.310118 5.534167 2.663428 9.110627 1.102994 6.922048 4.882930 9.628644 4.074420 9.986981 4.756709 5.133088 6.731451 6.147165 6.620084 5.610726 8.229140 2.398447 9.629498 0.000000 7.262918 4.321785 2.697254 4.338975 5.540828 4.988478 6.094646 2.845732 5.706621 2.173919 6.125358 4.193204 6.789858 4.904704 3.322403 7.528480 1.104688 5.412587 4.877647 8.074597 4.533034 8.398530 4.066239 4.767488 6.553405 6.003553 5.901747 4.927585 6.787644 3.576153 8.067241 1.792993 0.000000 5.739128 4.214804 2.866014 4.532162 5.572634 4.228389 4.761460 2.910216 5.880780 2.172734 6.302859 4.245048 6.961172 3.788267 3.266277 7.706252 1.106004 5.585178 4.880180 8.246949 4.490941 8.574667 2.974615 3.457127 5.051190 4.510480 5.083586 5.012156 6.955233 3.483011 8.243272 1.788127 1.775648 0.000000 7.163777 5.521185 5.862309 3.892971 6.682037 5.818751 6.474865 7.259692 3.465769 7.696856 2.167672 8.310038 4.650556 5.535714 9.110562 2.663455 6.922046 1.102994 9.628567 4.882951 9.986911 4.074453 4.757813 5.134754 6.734204 6.149646 6.621788 8.229040 5.610750 9.629440 2.398481 7.720450 6.249076 6.438307 0.000000 7.265260 4.322133 4.338982 2.697467 5.540860 4.989692 6.096686 5.706657 2.845890 6.125580 2.173909 6.789771 4.193287 4.906255 7.528717 3.322216 5.413064 1.104691 8.074579 4.877584 8.398652 4.532869 4.067639 4.769272 6.555709 6.005760 5.903188 6.787405 4.927735 8.067573 3.575880 6.249550 4.642099 5.114495 1.792992 0.000000 5.741489 4.214903 4.532061 2.865213 5.572619 4.229561 4.763766 5.880530 2.909930 6.302409 2.172738 6.961041 4.244855 3.789813 7.705802 3.266521 5.584619 1.106004 8.246747 4.880182 8.574327 4.491124 2.975669 3.458694 5.053789 4.512800 5.085159 6.955225 5.011876 8.242733 3.483416 6.437757 5.113336 4.954485 1.788134 1.775646 0.000000 10.390886 5.248487 4.660182 6.756936 4.841578 5.815914 7.326035 3.422196 7.900389 3.954220 9.143303 2.170938 7.988316 6.687389 3.440642 10.316247 5.468706 9.385870 1.095112 9.327994 2.182052 10.409424 7.205767 8.295985 8.360003 8.820486 5.814585 2.509683 7.173038 4.347239 11.281535 5.959517 5.950419 5.955304 10.477922 8.947843 9.117411 0.000000 10.392155 5.248669 6.756843 4.660265 4.841632 5.816737 7.327498 7.900395 3.422196 9.143308 3.954207 7.988330 2.170941 6.688118 10.316258 3.440637 9.385947 5.468692 9.327997 1.095112 10.409434 2.182042 7.206038 8.296511 8.361554 8.821611 5.816062 7.173053 2.509677 11.281551 4.347234 10.478004 8.947926 9.117552 5.959539 5.950345 5.955311 9.620131 0.000000 10.147848 6.492219 5.330588 7.782500 6.631242 6.883558 7.955533 3.895991 9.125897 3.457700 10.160742 3.442052 9.551298 7.326120 2.178066 11.479849 4.740514 10.031296 2.179761 10.954844 1.095062 11.846553 7.482782 8.281276 8.678779 8.847063 7.111045 4.352869 8.921628 2.506158 12.322436 4.754515 5.444443 5.381618 11.061719 9.466951 9.642471 2.519206 11.430191 0.000000 10.150590 6.492577 7.782439 5.330575 6.631369 6.885078 7.958307 9.125896 3.895994 10.160737 3.457690 9.551300 3.442058 7.327738 11.479850 2.178068 10.031365 4.740534 10.954838 2.179756 11.846553 1.095063 7.483701 8.282675 8.681832 8.849491 7.113378 8.921619 4.352864 12.322441 2.506162 11.061788 9.466809 9.642834 4.754554 5.444219 5.381894 11.430180 2.519193 12.921111 0.000000 4.986740 2.966255 2.652503 2.651804 4.552390 2.777196 3.432961 3.710426 3.710109 3.952527 3.952493 4.907907 4.907526 2.196068 5.302582 5.302594 3.332356 3.332498 6.040295 6.040039 6.207780 6.207681 1.092669 2.181047 3.883943 3.426567 3.779864 5.172898 5.172410 5.831583 5.831718 4.248221 3.233246 2.569155 4.248293 3.233910 2.568919 6.984877 6.984587 7.242553 7.242502 0.000000 2.951782 5.390896 5.023557 5.023112 6.945552 4.661759 3.921680 5.768303 5.768483 5.539215 5.540011 7.006348 7.006372 3.428404 6.666075 6.667079 4.514063 4.515237 7.908585 7.908923 7.762919 7.763678 2.178242 1.093839 3.436499 2.181929 5.473991 7.427250 7.426952 6.854205 6.855545 4.969000 4.639697 3.484909 4.970224 4.641230 3.485882 8.893068 8.893307 8.660927 8.661831 2.524640 0.000000 2.954912 6.096842 6.577451 6.577386 7.080454 4.417413 2.096406 7.003077 7.004386 7.238266 7.240875 7.600855 7.601953 3.320992 8.036441 8.039878 7.053140 7.055924 8.354761 8.356865 8.558064 8.561227 3.885602 3.442109 1.094316 2.188630 4.382201 7.721643 7.721772 8.463188 8.467320 7.648844 7.586602 6.026988 7.651946 7.589076 6.029816 8.990925 8.992846 9.323658 9.327322 4.977577 4.356202 0.000000 C19H18ClN2O3P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370.6416609999997 AuxInfo=1/0/N:17,18,21,22,19,20,15,16,12,13,24,23,25,10,11,26,8,9,14,1,7,6,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(17,18)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1,26.4/rA:44ClP4OOO1NN2C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s3;s4;s8;s9;s8;s9;s6s7;s10;s11;s10;s11;s12;s13;s15s19;s16s20;s14;s23;s7;s1s24s25;s6;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1652252 0.1460942 0.0911035 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= 20100 NPrTT= 101174 LenC2= 16701 LenP2D= 50204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 7.23D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 292 294 294 294 296 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1869.13677262594 -1868.77057090314 0.366201722808 -1869.24200004856 -0.471429145421 -1868.54347272547 0.698527323083 -1869.73881766707 -1.195344941594 -1869.74502563922 -0.006207972148 -1869.75565191266 -0.010626273448 -1869.75611975084 -0.000467838177 -1869.75625010284 -0.000130352000 -1869.75626630236 -0.000016199516 -1869.75630199690 -0.000035694546 -1869.75628964789 0.000012349012 -1869.75630873171 -0.000019083817 -1869.75631060007 -0.000001868358 -1869.75631130978 -0.000000709717 -1869.75631133001 -0.000000020225 -1869.75631133082 -0.000000000809 -1869.75631133084 -0.000000000021 -1869.75631133092 -0.000000000079 -1869.75631133 19 1.862096460619e+03 -9.532643039265e+03 3.230848182820e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314926 IEndB= 314926 NGot= 402653184 MDV= 402452555 LenX= 402452555 LenY= 402354770 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652428 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 5.30D+02 1.08D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 1.30D+02 2.25D+00. 132 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 8.70D-01 1.44D-01. 132 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 1.17D-03 4.50D-03. 103 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 2.58D-07 4.99D-05. 20 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 3.09D-11 5.34D-07. 3 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 1.15D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 654 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.852 0.024 283.066 0.035 46.719 209.165 470.999 0.130 517.439 0.097 143.857 455.701 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8702.100S 2018-02-22T00:33:38.000+01:00 -100.71811 -76.54462 -18.82213 -18.82212 -18.77024 -14.05554 -14.02528 -10.00958 -9.98235 -9.97869 -9.97868 -9.96479 -9.95104 -9.93998 -9.92726 -9.92725 -9.91363 -9.91362 -9.91297 -9.91297 -9.91276 -9.91275 -9.91054 -9.91053 -9.89818 -9.89817 -9.19701 -7.02294 -7.00890 -7.00866 -6.51277 -4.72984 -4.72882 -4.72811 -1.00644 -0.96863 -0.92163 -0.90822 -0.85198 -0.80459 -0.78841 -0.78427 -0.74798 -0.71184 -0.70921 -0.70038 -0.68895 -0.67729 -0.63704 -0.62625 -0.61747 -0.60707 -0.58752 -0.56692 -0.54845 -0.53559 -0.53521 -0.51675 -0.50374 -0.48757 -0.46495 -0.44929 -0.44580 -0.44116 -0.43749 -0.42947 -0.42452 -0.40669 -0.40382 -0.39551 -0.39417 -0.39010 -0.38700 -0.38568 -0.37744 -0.37378 -0.36966 -0.36594 -0.35448 -0.35151 -0.35143 -0.33877 -0.33761 -0.33199 -0.31963 -0.31913 -0.31142 -0.31002 -0.30271 -0.30201 -0.28772 -0.28659 -0.27699 -0.26830 -0.26117 -0.23697 -0.22966 -0.22912 -0.22075 -0.21794 -0.21195 -0.08387 -0.07218 -0.06768 -0.04345 -0.04298 -0.04056 -0.03834 -0.02777 -0.00023 0.01304 0.04267 0.06185 0.06807 0.07922 0.08289 0.09154 0.09412 0.10007 0.10791 0.11017 0.12069 0.12922 0.13137 0.13485 0.13591 0.13993 0.14353 0.14487 0.14624 0.15001 0.15402 0.15852 0.15917 0.16964 0.17269 0.17951 0.18418 0.19448 0.19939 0.21965 0.22675 0.22939 0.23580 0.23966 0.24639 0.25038 0.25850 0.26116 0.26447 0.26642 0.26767 0.27047 0.27444 0.27591 0.28368 0.28690 0.29923 0.30407 0.31460 0.32234 0.32863 0.34063 0.34072 0.34993 0.35050 0.35058 0.35772 0.35910 0.36124 0.36338 0.36926 0.36944 0.37063 0.37957 0.38160 0.38391 0.39236 0.39279 0.39714 0.40015 0.40174 0.40349 0.40810 0.40904 0.41129 0.42181 0.43061 0.44293 0.45639 0.45843 0.46099 0.47089 0.48281 0.48881 0.49090 0.50032 0.51416 0.52032 0.52879 0.53174 0.53493 0.54958 0.56981 0.57001 0.58924 0.59071 0.59571 0.60389 0.61032 0.61191 0.62120 0.62131 0.63307 0.64768 0.64979 0.65645 0.67659 0.67829 0.68126 0.69689 0.69706 0.71239 0.71687 0.72605 0.73095 0.77654 0.77825 0.79515 0.80890 0.82311 0.82386 0.85636 0.86960 0.88256 0.90269 0.90473 0.91370 0.92713 0.93772 0.93825 0.93976 0.96061 0.97300 0.97899 0.98264 0.99409 1.00578 1.01911 1.02786 1.04251 1.07176 1.08113 1.08869 1.12745 1.14143 1.14412 1.14960 1.16491 1.19165 1.19407 1.21556 1.22526 1.22588 1.25002 1.27544 1.28583 1.30883 1.31229 1.34692 1.38452 1.44153 1.44924 1.46526 1.52858 1.61391 1.66613 1.76930 4.64770 4.76303 4.78801 5.86144 5.89081 5.89406 6.30055 8.79954 22.26410 22.27661 22.28019 22.46462 22.52718 22.52853 22.54320 22.56959 22.56984 22.60228 22.63118 22.63437 22.64514 22.64842 22.67925 22.67977 22.71542 22.77349 22.77476 31.47089 31.54898 41.50098 41.50437 41.54371 166.67116 217.70285 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl P O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.045957 1.324538 -0.533816 -0.533922 -0.596650 -0.757789 -0.064852 0.232574 0.232673 0.319801 0.319800 -0.333844 -0.333871 0.226209 -0.380963 -0.380984 -0.794282 -0.794244 -0.228034 -0.228037 -0.236870 -0.236873 -0.244630 -0.135324 -0.352937 -0.053215 0.373018 0.294818 0.294817 0.235423 0.235423 0.221611 0.246122 0.242110 0.221609 0.246119 0.242072 0.232991 0.232988 0.230027 0.230023 0.294555 0.269632 0.268137 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl P O O O N N C C C C C C C C C C C C C C C C C C C -0.045957 1.324538 -0.533816 -0.533922 -0.596650 -0.384771 -0.064852 0.232574 0.232673 0.319801 0.319800 -0.039026 -0.039053 0.226209 -0.145540 -0.145560 -0.084438 -0.084444 0.004957 0.004951 -0.006843 -0.006849 0.049925 0.134307 -0.084800 -0.053215 0.00000 6.95905618e-04 4.72487209e-01 5.66008783e-01 2.95851828e+02 2.36325528e-02 2.83065660e+02 3.54143810e-02 4.67191618e+01 2.09165080e+02 -1.1544 -0.0024 -0.0016 -0.0015 2.4330 6.8325 11.8760 17.8122 24.9469 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7013 17.7286 24.8185 26.9145 43.1532 51.4970 71.6756 90.4896 100.9619 115.5735 118.2792 136.3625 147.5233 167.4964 173.2190 201.8144 204.9486 209.3719 224.4934 257.1064 267.6579 278.0512 308.8245 320.6243 360.9428 370.9831 417.3671 421.9533 438.6223 441.6400 457.9444 476.0000 487.0751 497.5387 498.1939 535.0551 536.0174 569.5712 585.7055 607.8837 608.0406 645.5583 659.8059 675.2312 715.0294 715.0647 748.8572 763.2459 763.8052 769.0171 776.7441 785.9237 828.7502 844.7593 851.4182 870.1891 870.7711 909.5437 911.7912 948.8824 949.4395 959.8389 971.3379 985.5407 985.7271 986.5528 986.9553 1035.0144 1047.3598 1050.2348 1050.4113 1053.1863 1091.3188 1093.9573 1102.7250 1136.9390 1154.8541 1165.1405 1177.7595 1179.9041 1230.3003 1232.5725 1237.8192 1288.2113 1289.6354 1296.0130 1332.2503 1357.4516 1376.1219 1376.4410 1398.3294 1401.5413 1402.4903 1427.3009 1428.7593 1456.7336 1461.6685 1462.0747 1477.0915 1478.3565 1483.4020 1486.1143 1560.0676 1579.3057 1592.6764 1593.7209 1608.2037 1610.7698 2982.8708 2983.0441 3062.7781 3062.8360 3093.1422 3093.3291 3126.9140 3126.9383 3140.8463 3140.8899 3154.8500 3154.9154 3158.4085 3162.9038 3169.3153 3169.3915 3181.2658 3513.1097 6.5434 5.1777 4.1843 4.7900 6.4300 5.2203 3.4329 7.3120 3.1460 1.0843 1.7840 2.9107 4.5343 4.1225 4.6873 6.0352 7.3710 7.0790 4.7330 5.4033 5.6847 5.2042 6.3726 6.0412 4.5452 7.3547 3.8176 4.1294 3.1373 3.0807 6.1255 9.6158 5.1515 2.3994 6.1354 3.7446 3.7187 6.6605 7.4369 9.1105 1.3543 7.8314 8.0059 5.5316 3.2710 3.2908 4.7779 1.5292 1.2776 3.1811 5.2803 6.3983 1.6886 4.3448 5.8111 1.2973 1.3139 1.3858 4.9169 1.3612 1.3675 1.3271 5.4855 1.3256 1.3331 1.5799 1.5730 4.7888 2.1158 1.5203 1.5260 2.8271 2.5786 3.0885 2.5182 1.4336 1.8121 1.7917 1.0859 1.1859 1.9478 2.6587 2.4647 1.4220 1.4294 1.4861 6.3221 2.7223 7.4874 7.4865 1.9546 1.2488 1.2487 1.9762 1.9971 2.3551 1.0462 1.0563 1.2924 1.3053 2.0625 2.0429 6.0108 6.3541 5.9949 6.0557 7.1055 7.0117 1.0370 1.0370 1.0965 1.0965 1.1000 1.0999 1.0871 1.0871 1.0894 1.0894 1.0943 1.0943 1.0934 1.0900 1.1009 1.1009 1.0981 1.0751 0.0005 0.0010 0.0015 0.0020 0.0071 0.0082 0.0104 0.0353 0.0189 0.0085 0.0147 0.0319 0.0581 0.0681 0.0829 0.1448 0.1824 0.1828 0.1405 0.2104 0.2399 0.2371 0.3581 0.3659 0.3489 0.5964 0.3918 0.4332 0.3556 0.3540 0.7569 1.2837 0.7201 0.3499 0.8972 0.6316 0.6295 1.2731 1.5032 1.9835 0.2950 1.9229 2.0535 1.4859 0.9853 0.9914 1.5787 0.5249 0.4392 1.1084 1.8770 2.3285 0.6833 1.8268 2.4820 0.5788 0.5870 0.6755 2.4084 0.7221 0.7263 0.7204 3.0493 0.7586 0.7632 0.9060 0.9028 3.0225 1.3675 0.9880 0.9920 1.8475 1.8094 2.1777 1.8041 1.0918 1.4239 1.4331 0.8874 0.9728 1.7370 2.3798 2.2250 1.3903 1.4007 1.4707 6.6113 2.9556 8.3540 8.3568 2.2518 1.4453 1.4471 2.3720 2.4020 2.9446 1.3169 1.3304 1.6613 1.6808 2.6739 2.6582 8.6193 9.3377 8.9596 9.0624 10.8275 10.7187 5.4365 5.4370 6.0601 6.0603 6.2005 6.2011 6.2628 6.2628 6.3317 6.3320 6.4171 6.4174 6.4261 6.4247 6.5152 6.5155 6.5478 7.8181 0.0069 0.3360 0.0647 0.4463 0.0338 0.0101 2.3403 1.5634 0.8992 0.7202 0.4785 0.7054 0.0746 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