Gaussian 09 GINC-KIMIK2133 CBGUSER 000043126 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 253.18640319999986 0 1 AuxInfo=1/0/N:11,9,7,8,12,5,6,13,16,17,18,19,10,15,20,4,14,1,3,2/E:(3,4)(6,7)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,17.3,20.1/rA:44FO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s3;s10;s12;s2s13;s14;s15;s15;s16;s17;s1s18s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4906.inp" -scrdir="/scratch/" chk=000043126.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000043126 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 19 16 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 1 1 1 1 1 1 1 1 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 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 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 14 4 10 11 5 6 21 7 22 23 8 24 25 9 26 27 9 28 29 30 31 12 32 33 34 35 36 13 37 38 14 39 40 15 16 17 18 41 19 42 20 43 20 44 1.3394 1.2288 1.443 1.4614 1.4612 1.5309 1.5306 1.1009 1.5265 1.0961 1.0934 1.5265 1.0945 1.0981 1.526 1.0961 1.0971 1.5261 1.0972 1.096 1.0958 1.0971 1.526 1.0981 1.0917 1.0942 1.0965 1.093 1.5321 1.0943 1.099 1.5218 1.0968 1.09 1.4928 1.3761 1.376 1.3948 1.0839 1.3948 1.0857 1.3949 1.086 1.395 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A76 A77 A78 A79 A80 A81 A82 A83 A84 4 4 10 3 3 3 5 5 6 4 4 4 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 9 9 28 7 7 7 8 8 30 3 3 3 12 12 32 3 3 3 34 34 35 10 10 10 13 13 37 12 12 12 14 14 39 2 2 13 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 11 11 5 6 21 6 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 9 28 29 28 29 29 8 30 31 30 31 31 12 32 33 32 33 33 34 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 13 15 15 16 17 17 18 41 41 19 42 42 20 43 43 20 44 44 18 19 19 110.3256 110.3387 110.5945 110.7338 110.5173 109.6992 111.342 107.2163 107.2041 111.6073 110.2248 113.0116 108.8852 105.0996 107.7815 111.6288 112.4665 110.4009 105.3991 109.2028 107.5271 111.6277 109.695 109.5209 109.5586 109.3888 106.9342 111.6639 109.49 109.7041 109.3611 109.5876 106.9159 111.6274 109.686 109.3824 109.6804 109.39 106.9597 110.7537 111.2916 113.0838 109.0287 105.5017 106.9128 112.1443 112.5414 113.1317 108.9143 101.6685 107.8004 112.6749 113.1936 107.2314 110.6027 108.1822 104.44 112.1325 109.5786 108.7391 106.8034 113.2941 106.0596 122.0953 119.2218 118.6827 118.6245 118.6124 122.7632 118.6167 123.644 117.6751 118.6249 122.1321 119.2414 120.0073 120.0517 119.9382 119.9949 120.0295 119.9755 119.9988 120.0082 119.993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 3 3 3 6 6 6 21 21 21 3 3 3 5 5 5 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 3 3 3 32 32 32 33 33 33 10 10 10 37 37 37 38 38 38 12 12 39 39 40 40 2 2 13 13 14 14 17 17 14 14 16 16 15 15 41 41 15 15 42 42 16 16 43 43 17 17 44 44 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 6 21 5 6 21 12 32 33 12 32 33 34 35 36 34 35 36 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 9 28 29 9 28 29 9 28 29 8 30 31 8 30 31 8 30 31 7 30 31 7 30 31 7 30 31 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 2 15 2 15 2 15 16 17 16 17 18 41 18 41 19 42 19 42 20 43 20 43 20 44 20 44 1 19 1 19 1 18 1 18 57.4924 -178.6484 -60.6511 179.9963 -56.1445 61.8528 -177.4662 61.0751 -59.2894 60.1802 -61.2786 178.3569 66.7494 -56.4688 -178.9644 -170.9047 65.8771 -56.6185 177.7869 56.6601 -64.008 54.4021 -66.7248 172.6071 -62.5678 176.3053 55.6372 -177.8487 63.9167 -56.1824 -54.3404 -172.575 67.3258 62.6368 -55.5977 -175.6969 -54.526 -176.1555 66.7703 67.3769 -54.2527 -171.3269 -177.3708 60.9996 -56.0746 54.4147 -66.8495 176.1112 176.7997 55.5355 -61.5038 -67.9417 170.7942 53.7549 54.4336 176.2107 -66.7701 176.1419 -62.0809 54.9383 -66.9394 54.8378 171.857 -54.38 -176.1605 66.8192 66.9589 -54.8215 -171.8419 -176.1439 62.0757 -54.9446 58.1007 -68.3341 177.0248 -179.117 54.4482 -60.1929 -64.5974 168.9678 54.3267 59.3641 177.7815 -66.7063 -172.825 -54.4076 61.1045 -59.0043 59.4131 174.9253 60.2029 -119.6262 -59.8442 120.3267 -176.2445 3.9265 150.1695 -29.8477 -29.9964 149.9864 179.991 -2.9931 0.0089 177.0248 -179.9903 -0.4418 -0.0083 179.5403 -0.0081 179.3818 -177.2031 2.1868 0.0068 179.8756 -179.5551 0.3137 179.9759 0.007 0.5853 -179.3836 -179.9752 -0.0064 0.1559 -179.8752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 264 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= 14196 NPrTT= 71368 LenC2= 13032 LenP2D= 41648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.94D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00221 0.00374 0.00596 0.00608 0.00644 0.00742 0.00935 0.01098 0.01739 0.01936 0.01950 0.02053 0.02150 0.02155 0.02157 0.02158 0.02223 0.02266 0.02342 0.02681 0.02849 0.03245 0.03564 0.03742 0.03961 0.04185 0.04270 0.04293 0.04787 0.04827 0.04898 0.04973 0.05407 0.05439 0.05543 0.05598 0.05728 0.06112 0.06369 0.06816 0.07191 0.07311 0.07991 0.08111 0.08178 0.08271 0.08298 0.08406 0.08698 0.09000 0.09024 0.09709 0.12023 0.12204 0.12493 0.12637 0.13575 0.14439 0.15282 0.15614 0.15966 0.15998 0.16041 0.16114 0.16341 0.16510 0.17362 0.20606 0.21307 0.21900 0.22196 0.22266 0.23973 0.24907 0.25124 0.25536 0.25771 0.27350 0.28335 0.28400 0.28788 0.29110 0.29511 0.29652 0.30314 0.30370 0.32042 0.33168 0.33404 0.33739 0.33824 0.33905 0.33993 0.34009 0.34013 0.34048 0.34075 0.34113 0.34129 0.34141 0.34226 0.34284 0.34356 0.34474 0.34606 0.34871 0.35140 0.35265 0.35285 0.35318 0.35740 0.35816 0.37489 0.39256 0.40940 0.42528 0.42618 0.44545 0.45776 0.47291 0.48330 0.49182 0.50280 0.54458 0.87800 RFO step: Lambda=-2.21765932D-07. 1 2 0.00133710 0.00000085 0.00000045 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.66077 2.39970 2.85602 2.82066 2.80654 2.93060 2.93657 2.12405 2.92725 2.09560 2.08796 2.92317 2.08887 2.09602 2.91899 2.09194 2.09766 2.91871 2.09745 2.09204 2.09205 2.09704 2.92128 2.11854 2.08457 2.08101 2.11458 2.08367 2.93815 2.08956 2.09148 2.89612 2.09176 2.08146 2.83756 2.68781 2.69059 2.66695 2.07476 2.65846 2.06864 2.65627 2.06739 2.66153 2.06680 1.99227 1.92845 1.93359 1.98157 1.92317 1.90376 1.90357 1.86461 1.88398 1.94744 1.90474 1.93369 1.91289 1.88948 1.87408 1.95844 1.93694 1.88164 1.90782 1.91250 1.86386 1.95845 1.90623 1.90433 1.92745 1.90291 1.86181 1.93839 1.90931 1.91431 1.90761 1.92949 1.86313 1.92614 1.92485 1.90900 1.92879 1.90735 1.86663 1.99136 1.94121 1.88889 1.88507 1.88363 1.86913 1.92566 1.96195 1.93120 1.88442 1.87039 1.88712 1.99233 1.93227 1.88504 1.89979 1.89275 1.85636 1.96176 1.88542 1.91897 1.84662 1.95890 1.88793 2.07925 2.09752 2.10620 2.13574 2.06286 2.08444 2.10071 2.09330 2.08768 2.10978 2.06288 2.11052 2.06476 2.12466 2.09377 2.05770 2.13062 2.09486 2.06819 2.06621 2.14877 0.67367 2.81465 -1.40334 2.86658 -1.27563 0.78957 -3.08530 1.06026 -0.98835 1.00769 -1.12994 3.10463 0.88590 -1.21858 2.95280 3.11151 1.00704 -1.10478 3.11894 1.00238 -1.05758 0.96718 -1.14937 3.07386 -1.06494 3.10169 1.04173 3.11075 0.97060 -1.06489 -0.98628 -3.12644 1.12126 1.03345 -1.10670 3.14099 -0.97830 -3.12160 1.13255 1.13351 -1.00978 -3.03882 -3.11063 1.02927 -0.99977 0.99726 -1.10991 3.13526 -3.12938 1.04664 -0.99138 -1.09237 3.08365 1.04563 0.95790 3.09394 -1.14103 3.08916 -1.05798 0.99023 -1.15378 0.98227 3.03048 -0.95893 -3.09266 1.14098 1.14924 -0.98449 -3.03403 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0.00000 -0.00003 -0.00005 -0.00006 -0.00006 -0.00012 -0.00013 -0.00013 -0.00015 -0.00016 -0.00016 0.00000 0.00004 0.00004 0.00000 0.00005 0.00004 0.00001 0.00005 0.00004 0.00005 0.00000 -0.00001 0.00007 0.00003 0.00001 0.00005 0.00001 -0.00001 0.00059 0.00054 0.00059 0.00051 0.00046 0.00050 0.00054 0.00049 0.00054 0.00056 0.00062 0.00061 0.00060 0.00066 0.00066 0.00053 0.00060 0.00059 0.00099 0.00120 0.00092 0.00113 0.00091 0.00113 0.00003 0.00017 -0.00018 -0.00004 0.00005 0.00020 -0.00009 0.00006 -0.00014 -0.00010 -0.00001 0.00003 0.00013 0.00006 -0.00002 -0.00009 0.00006 0.00000 0.00002 -0.00003 -0.00006 -0.00008 0.00001 -0.00001 -0.00004 -0.00001 0.00002 0.00004 0.00015 -0.00005 0.00008 0.00005 0.00005 0.00005 -0.00012 -0.00005 0.00007 -0.00001 0.00007 0.00011 0.00005 -0.00005 0.00010 0.00002 0.00002 0.00008 0.00004 0.00001 0.00001 0.00003 -0.00018 0.00003 0.00003 0.00010 0.00002 0.00012 -0.00011 0.00002 0.00010 -0.00002 0.00006 0.00003 -0.00004 0.00001 -0.00006 0.00002 -0.00010 0.00006 0.00004 0.00006 0.00003 -0.00001 0.00002 0.00000 0.00001 -0.00041 0.00006 0.00011 -0.00014 0.00006 -0.00003 -0.00008 0.00003 -0.00015 -0.00007 0.00003 0.00013 0.00004 0.00005 0.00002 -0.00017 0.00005 0.00002 0.00003 0.00010 -0.00006 0.00001 0.00004 -0.00002 -0.00007 0.00009 -0.00005 -0.00002 -0.00003 0.00005 -0.00005 -0.00006 0.00007 0.00001 0.00005 -0.00003 -0.00004 -0.00027 -0.00006 0.00016 0.00005 0.00005 0.00010 -0.00005 -0.00001 -0.00016 0.00010 0.00006 0.00008 -0.00025 0.00010 0.00005 -0.00012 0.00004 0.00022 -0.00015 0.00000 0.00019 -0.00008 0.00003 0.00001 0.00003 0.00003 -0.00007 -0.00007 -0.00002 0.00008 -0.00005 0.00000 0.00005 -0.00001 0.00006 -0.00005 -0.00002 0.00003 -0.00001 -0.00006 -0.00006 0.00012 -0.00009 0.00003 0.00006 0.00064 0.00085 0.00073 0.00010 0.00031 0.00019 -0.00009 0.00009 -0.00009 0.00023 0.00041 0.00023 -0.00062 -0.00071 -0.00069 -0.00093 -0.00102 -0.00099 0.00010 0.00015 0.00024 -0.00013 -0.00009 0.00000 -0.00005 -0.00001 0.00008 -0.00009 -0.00020 -0.00014 0.00011 0.00000 0.00005 0.00006 -0.00004 0.00001 0.00014 0.00006 0.00018 -0.00001 -0.00009 0.00003 0.00012 0.00005 0.00016 -0.00007 -0.00006 0.00004 0.00002 0.00003 0.00013 0.00010 0.00011 0.00021 -0.00016 -0.00009 -0.00009 -0.00014 -0.00007 -0.00007 -0.00022 -0.00014 -0.00015 0.00015 0.00007 0.00011 0.00013 0.00005 0.00008 0.00008 0.00000 0.00004 0.00052 0.00079 0.00044 0.00029 0.00056 0.00021 0.00046 0.00073 0.00038 -0.00096 -0.00115 -0.00103 -0.00110 -0.00129 -0.00117 -0.00088 -0.00107 -0.00095 -0.00150 -0.00153 -0.00137 -0.00139 -0.00134 -0.00137 0.00136 0.00100 0.00139 0.00103 -0.00034 -0.00025 0.00003 0.00012 0.00040 0.00029 0.00005 -0.00006 -0.00011 0.00011 -0.00020 0.00002 -0.00004 0.00011 0.00008 0.00022 0.00011 0.00012 -0.00011 -0.00010 -0.00004 -0.00005 -0.00018 -0.00019 0.00009 -0.00002 0.00009 0.00000 0.00000 0.00001 -0.00011 -0.00002 0.00009 0.00000 0.00005 0.00011 0.00003 -0.00004 0.00008 0.00002 0.00002 0.00008 0.00003 0.00001 0.00002 0.00002 -0.00018 0.00003 0.00002 0.00009 0.00001 0.00011 -0.00010 0.00004 0.00009 -0.00008 0.00006 0.00004 -0.00002 -0.00004 -0.00003 0.00006 -0.00009 0.00008 0.00002 0.00006 0.00003 0.00001 0.00002 -0.00011 0.00004 -0.00049 -0.00003 0.00015 -0.00011 0.00003 0.00000 -0.00006 0.00004 -0.00009 -0.00011 0.00003 0.00011 0.00003 0.00006 -0.00002 -0.00009 -0.00001 0.00000 0.00005 0.00009 -0.00004 0.00002 0.00003 -0.00004 -0.00006 0.00011 -0.00004 -0.00002 -0.00003 0.00003 -0.00005 -0.00006 0.00009 -0.00003 0.00008 -0.00004 -0.00004 -0.00027 -0.00010 0.00014 0.00001 0.00015 0.00010 -0.00001 0.00003 -0.00017 0.00011 0.00000 0.00006 -0.00020 0.00010 0.00006 -0.00011 0.00000 0.00018 -0.00008 0.00002 0.00012 -0.00007 -0.00001 0.00002 -0.00001 0.00017 -0.00016 -0.00020 0.00011 0.00008 -0.00004 -0.00007 0.00010 -0.00003 0.00005 -0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00006 0.00009 -0.00005 0.00004 0.00002 0.00088 0.00101 0.00097 0.00017 0.00030 0.00026 -0.00050 -0.00023 -0.00038 -0.00006 0.00020 0.00005 0.00079 0.00064 0.00067 0.00030 0.00016 0.00018 0.00012 0.00012 0.00021 -0.00008 -0.00008 0.00001 -0.00003 -0.00003 0.00006 0.00003 0.00000 0.00000 0.00012 0.00009 0.00009 0.00010 0.00008 0.00008 0.00007 0.00000 0.00009 0.00000 -0.00007 0.00002 0.00011 0.00004 0.00013 -0.00012 -0.00012 -0.00002 -0.00010 -0.00010 -0.00001 -0.00005 -0.00005 0.00005 -0.00016 -0.00005 -0.00006 -0.00014 -0.00002 -0.00003 -0.00021 -0.00010 -0.00011 0.00020 0.00007 0.00010 0.00019 0.00007 0.00010 0.00013 0.00001 0.00003 0.00111 0.00133 0.00103 0.00080 0.00102 0.00072 0.00100 0.00122 0.00092 -0.00040 -0.00052 -0.00042 -0.00050 -0.00062 -0.00052 -0.00035 -0.00047 -0.00037 -0.00051 -0.00033 -0.00045 -0.00027 -0.00043 -0.00024 0.00140 0.00117 0.00121 0.00098 -0.00029 -0.00005 -0.00006 0.00018 0.00026 0.00018 0.00004 -0.00004 0.00002 0.00017 -0.00022 -0.00007 0.00002 0.00011 0.00010 0.00019 0.00005 0.00004 -0.00009 -0.00011 -0.00007 -0.00006 -0.00016 -0.00015 2.66086 2.39968 2.85611 2.82066 2.80653 2.93061 2.93646 2.12403 2.92734 2.09561 2.08801 2.92328 2.08890 2.09598 2.91908 2.09196 2.09768 2.91879 2.09748 2.09205 2.09206 2.09706 2.92111 2.11857 2.08460 2.08110 2.11459 2.08378 2.93804 2.08960 2.09157 2.89604 2.09182 2.08150 2.83755 2.68778 2.69056 2.66701 2.07467 2.65854 2.06866 2.65633 2.06741 2.66154 2.06682 1.99216 1.92850 1.93310 1.98154 1.92332 1.90365 1.90360 1.86461 1.88392 1.94748 1.90466 1.93358 1.91292 1.88959 1.87411 1.95850 1.93692 1.88155 1.90781 1.91250 1.86391 1.95854 1.90619 1.90434 1.92749 1.90287 1.86176 1.93850 1.90927 1.91429 1.90757 1.92952 1.86308 1.92609 1.92494 1.90897 1.92886 1.90731 1.86660 1.99109 1.94111 1.88903 1.88508 1.88378 1.86923 1.92564 1.96197 1.93103 1.88453 1.87039 1.88717 1.99213 1.93237 1.88510 1.89968 1.89275 1.85654 1.96168 1.88544 1.91908 1.84655 1.95889 1.88795 2.07924 2.09769 2.10604 2.13554 2.06297 2.08453 2.10067 2.09323 2.08778 2.10976 2.06293 2.11050 2.06475 2.12468 2.09376 2.05768 2.13056 2.09495 2.06813 2.06625 2.14879 0.67455 2.81566 -1.40237 2.86675 -1.27533 0.78983 -3.08579 1.06004 -0.98873 1.00762 -1.12974 3.10469 0.88668 -1.21793 2.95347 3.11181 1.00719 -1.10459 3.11905 1.00250 -1.05737 0.96710 -1.14946 3.07386 -1.06498 3.10165 1.04179 3.11078 0.97061 -1.06489 -0.98617 -3.12634 1.12135 1.03355 -1.10662 3.14107 -0.97824 -3.12160 1.13264 1.13351 -1.00985 -3.03880 -3.11051 1.02931 -0.99964 0.99714 -1.11002 3.13524 -3.12948 1.04654 -0.99139 -1.09241 3.08360 1.04568 0.95773 3.09389 -1.14109 3.08902 -1.05800 0.99020 -1.15399 0.98217 3.03038 -0.95873 -3.09259 1.14108 1.14944 -0.98442 -3.03393 -3.08798 1.06135 -0.98816 0.97030 -1.18036 3.07663 3.13801 0.98736 -1.03884 -1.12971 3.00282 0.97662 1.27120 -2.98135 -0.92456 -2.84372 -0.81308 1.24371 -0.83086 1.19977 -3.02662 1.18108 -1.98277 -0.87276 2.24657 -2.92813 0.19120 -2.86175 0.26160 0.30234 -2.85750 3.12821 0.04592 0.00508 -3.07721 -3.14119 0.00028 -0.01729 3.12418 0.01136 -3.13116 3.09383 -0.04869 0.01235 -3.12942 -3.12912 0.01229 3.13026 -0.01673 -0.01042 3.12577 3.14111 0.00491 -0.00031 -3.13651 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000022 0.005326 0.001337 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.987311e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 14 4 10 11 5 6 21 7 22 23 8 24 25 9 26 27 9 28 29 30 31 12 32 33 34 35 36 13 37 38 14 39 40 15 16 17 18 41 19 42 20 43 20 44 1.408 1.2699 1.5113 1.4926 1.4852 1.5508 1.554 1.124 1.549 1.1089 1.1049 1.5469 1.1054 1.1092 1.5447 1.107 1.11 1.5445 1.1099 1.1071 1.1071 1.1097 1.5459 1.1211 1.1031 1.1012 1.119 1.1026 1.5548 1.1057 1.1068 1.5326 1.1069 1.1015 1.5016 1.4223 1.4238 1.4113 1.0979 1.4068 1.0947 1.4056 1.094 1.4084 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A76 A77 A78 A79 A80 A81 A82 A83 A84 4 4 10 3 3 3 5 5 6 4 4 4 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 9 9 28 7 7 7 8 8 30 3 3 3 12 12 32 3 3 3 34 34 35 10 10 10 13 13 37 12 12 12 14 14 39 2 2 13 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 11 11 5 6 21 6 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 9 28 29 28 29 29 8 30 31 30 31 31 12 32 33 32 33 33 34 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 13 15 15 16 17 17 18 41 41 19 42 42 20 43 43 20 44 44 18 19 19 114.1487 110.4922 110.7863 113.5355 110.1893 109.0774 109.0664 106.8342 107.944 111.58 109.1338 110.7923 109.6006 108.2595 107.3771 112.2103 110.9783 107.8101 109.3099 109.5783 106.7913 112.211 109.2191 109.1099 110.435 109.0289 106.6741 111.0614 109.3952 109.6817 109.2979 110.5518 106.7495 110.3598 110.286 109.3774 110.5113 109.2833 106.9502 114.0965 111.2229 108.2256 108.0068 107.924 107.0935 110.3321 112.4112 110.6497 107.9694 107.1657 108.1238 114.1522 110.7108 108.0046 108.8502 108.4467 106.3616 112.4004 108.0268 109.9486 105.8037 112.237 108.1703 119.1321 120.179 120.6763 122.3689 118.1933 119.4299 120.3619 119.9371 119.615 120.8817 118.1945 120.9238 118.3018 121.7339 119.9642 117.8977 122.0754 120.0269 118.4985 118.3851 123.1157 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 3 3 3 6 6 6 21 21 21 3 3 3 5 5 5 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 3 3 3 32 32 32 33 33 33 10 10 10 37 37 37 38 38 38 12 12 39 39 40 40 2 2 13 13 14 14 17 17 14 14 16 16 15 15 41 41 15 15 42 42 16 16 43 43 17 17 44 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 6 21 5 6 21 12 32 33 12 32 33 34 35 36 34 35 36 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 9 28 29 9 28 29 9 28 29 8 30 31 8 30 31 8 30 31 7 30 31 7 30 31 7 30 31 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 2 15 2 15 2 15 16 17 16 17 18 41 18 41 19 42 19 42 20 43 20 43 20 44 20 44 1 19 1 19 1 18 1 38.5985 161.2677 -80.4053 164.2428 -73.0881 45.239 -176.7745 60.7487 -56.6282 57.7362 -64.7407 177.8824 50.7581 -69.8194 169.1828 178.2764 57.6989 -63.299 178.7018 57.4322 -60.5946 55.4155 -65.8542 176.119 -61.0168 177.7135 59.6867 178.2331 55.6114 -61.0137 -56.5099 -179.1316 64.2433 59.2122 -63.4095 179.9655 -56.0527 -178.8543 64.8905 64.9453 -57.8562 -174.1114 -178.2257 58.9727 -57.2825 57.1389 -63.593 179.6369 -179.3002 59.9679 -56.8022 -62.5879 176.6802 59.9101 54.8834 177.2698 -65.3761 176.9957 -60.6179 56.7362 -66.1065 56.2798 173.6339 -54.9425 -177.1964 65.3735 65.8467 -56.4072 -173.8372 -176.9353 60.8107 -56.6193 55.5302 -67.7061 176.2188 179.7491 56.5127 -59.5623 -64.785 171.9787 55.9036 72.8574 -170.7886 -52.9494 -162.9043 -46.5504 71.2889 -47.5847 68.7692 -173.3916 67.7006 -113.5855 -49.9793 128.7346 -167.7448 10.9691 -164.0464 14.9214 17.2532 -163.779 179.2497 2.6341 0.2942 -176.3214 -179.9919 0.0054 -0.9929 179.0044 0.6497 -179.4117 177.2762 -2.7853 0.7062 -179.3091 -179.291 0.6936 179.3479 -0.9608 -0.5918 179.0995 179.9764 0.2848 -0.0085 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 253.18640319999986 AuxInfo=1/0/N:11,9,7,8,12,5,6,13,16,17,18,19,10,15,20,4,14,1,3,2/E:(3,4)(6,7)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,17.3,20.1/rA:44FO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s3;s10;s12;s2s13;s14;s15;s15;s16;s17;s1s18s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.275709 0.000000 6.445879 4.435414 0.000000 6.403376 5.330567 1.443027 0.000000 5.664524 4.906863 2.447499 1.530922 0.000000 6.240701 6.480583 2.444048 1.530614 2.528256 0.000000 6.085514 6.280823 3.800467 2.528818 1.526467 2.951955 0.000000 6.623034 7.572396 3.798426 2.528914 2.951692 1.526503 2.524707 0.000000 5.916513 7.279514 4.279853 2.954881 2.525044 2.525675 1.525992 1.526064 0.000000 7.053882 3.571048 1.461397 2.383913 2.834132 3.747884 4.257464 4.912777 5.143784 0.000000 7.479120 5.454150 1.461166 2.383912 3.750296 2.816142 4.912442 4.243824 5.134076 2.402688 0.000000 7.464509 3.033532 2.458650 3.740672 4.221844 4.902085 5.706437 6.226108 6.523697 1.526032 2.880423 0.000000 6.453555 2.410946 2.960579 4.276404 4.565276 5.188408 6.088955 6.568353 6.758022 2.545369 3.500154 1.532139 0.000000 5.583552 1.228774 3.561185 4.556289 4.322747 5.542667 5.771143 6.732024 6.575401 3.033661 4.537138 2.533768 1.521751 0.000000 4.090802 2.351409 3.780665 4.479490 4.020316 5.178233 5.310085 6.230988 5.910140 3.733498 4.891876 3.673353 2.593178 1.492750 0.000000 3.638050 3.525501 3.984564 4.727020 4.549865 5.046991 5.777220 6.174962 6.041199 4.357708 4.832919 4.223377 2.959078 2.467796 1.376074 0.000000 3.638139 2.816610 4.459318 4.788084 3.892071 5.518809 4.925136 6.287710 5.637307 4.338567 5.762793 4.598924 3.786929 2.467610 1.376036 2.415882 0.000000 2.368094 4.695774 4.821538 5.249814 4.920129 5.261735 5.870763 6.158346 5.882057 5.411044 5.687483 5.505593 4.329161 3.746722 2.382735 1.394762 2.789570 0.000000 2.368255 4.189904 5.220827 5.304932 4.319140 5.715921 5.034538 6.271427 5.466423 5.395735 6.496272 5.798801 4.932309 3.746731 2.382871 2.789763 1.394839 2.416000 0.000000 1.339369 4.961345 5.379392 5.519016 4.815058 5.593328 5.518239 6.206841 5.593822 5.860255 6.462979 6.181220 5.150588 4.244184 2.751433 2.416006 2.415971 1.394900 1.394955 0.000000 7.452372 5.928121 2.089333 1.100902 2.133868 2.133440 2.756053 2.756593 3.305218 2.636369 2.646351 4.061225 4.915368 5.288926 5.407069 5.756258 5.674953 6.338690 6.265007 6.575501 0.000000 4.592374 4.494314 2.685762 2.169194 1.096110 2.831447 2.148181 3.378861 2.815612 3.166091 4.050513 4.301817 4.263708 3.813004 3.191294 3.648389 2.994162 3.886689 3.280390 3.719090 3.052977 0.000000 6.205830 4.418381 2.782220 2.201803 1.093392 3.495446 2.096464 3.924706 3.428284 2.570605 4.131947 3.947184 4.460142 4.089739 4.055210 4.871750 3.828706 5.416178 4.501148 5.253459 2.478204 1.768888 0.000000 7.099013 7.095853 2.769965 2.195687 3.492372 1.094487 3.923990 2.101287 3.432220 4.112617 2.540242 5.118899 5.505589 6.117505 5.897951 5.652838 6.406141 5.945934 6.666274 6.449499 2.469876 3.856424 4.355066 0.000000 5.334248 6.271517 2.681377 2.172615 2.839829 1.098060 3.389968 2.153737 2.826607 4.054905 3.135356 5.010675 4.963785 5.232678 4.643451 4.289146 5.033859 4.338695 5.076221 4.744408 3.055633 2.704350 3.865185 1.768476 0.000000 5.818883 6.328690 4.597156 3.474432 2.158535 3.937985 1.096094 3.468726 2.156379 4.878867 5.832508 6.259787 6.523432 5.954380 5.377977 5.963204 4.718936 5.943041 4.693405 5.343580 3.761498 2.440377 2.424552 4.958154 4.197016 0.000000 7.177783 6.799703 4.146400 2.823137 2.157070 3.377164 1.097107 2.819385 2.154964 4.443936 5.114371 5.959884 6.587063 6.381169 6.123854 6.667749 5.783860 6.878605 6.025726 6.575754 2.600456 3.052533 2.389224 4.163327 4.073335 1.762271 0.000000 7.664830 8.073066 4.144864 2.823591 3.377510 2.156751 2.819186 1.097167 2.154718 5.109962 4.436589 6.487514 7.058071 7.310082 6.982256 7.035160 7.044331 7.139948 7.149016 7.196232 2.601433 4.064082 4.166309 2.390466 3.056436 3.816379 2.671463 0.000000 6.743180 8.393643 4.594035 3.474327 3.937474 2.158575 3.468822 1.095951 2.156705 5.831936 4.859243 7.051091 7.270684 7.474436 6.854328 6.605877 6.944782 6.418664 6.766985 6.501955 3.761872 4.184924 4.958078 2.433221 2.443271 4.290054 3.816662 1.761995 0.000000 6.588489 8.253171 5.317636 3.940859 3.469946 3.470343 2.157810 2.157801 1.095835 6.122906 6.113977 7.545437 7.831996 7.607324 6.920925 7.073602 6.535018 6.825041 6.265111 6.417808 4.103524 3.811495 4.237611 4.241869 3.821670 2.500084 2.451612 2.451089 2.500389 0.000000 4.917065 7.122703 4.491778 3.379020 2.818127 2.819388 2.154852 2.155012 1.097067 5.426592 5.412595 6.676039 6.658621 6.359248 5.475991 5.472106 5.152585 5.102980 4.758741 4.731859 4.002355 2.666229 3.781882 3.788183 2.678434 2.450274 3.056830 3.056741 2.450877 1.762320 0.000000 8.031699 4.373445 2.122941 2.667342 3.230126 4.078338 4.433888 5.084948 5.398265 1.098085 2.684955 2.151108 3.483543 4.022082 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4.615185 4.513148 5.331201 5.603850 5.914679 5.143007 4.751593 3.460653 2.193805 3.928935 1.094013 3.454324 2.169979 5.608702 3.473146 5.222530 4.499214 2.827639 5.289871 6.018213 5.686722 4.649855 5.393879 3.642069 6.304023 4.913404 5.478041 6.587241 5.872499 6.655026 6.615174 6.016458 4.497692 2.529799 5.023322 0.000000 2.641253 4.915628 7.219903 7.569903 6.896316 7.688186 7.721375 8.452707 7.872350 7.062831 8.440997 7.077018 6.053595 4.702453 3.465011 3.938285 2.193029 3.454081 1.093703 2.172896 8.644371 5.806037 7.142922 8.384237 6.740577 7.493132 8.765119 9.441469 8.743749 8.684614 6.986375 8.023876 6.260115 8.779291 9.324472 8.393777 8.071849 7.180598 6.584453 6.110653 5.035214 2.550198 4.338437 0.000000 0.3603557 0.2512798 0.1687876 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= 245 245 245 245 246 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 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= 14196 NPrTT= 71368 LenC2= 12821 LenP2D= 40742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.47D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 244 244 244 244 244 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -890.391887461093 -890.546291693877 -0.154404232784 -890.735860282945 -0.189568589068 -887.939284056294 2.796576226650 -890.509527673996 -2.570243617702 -890.806563317617 -0.297035643621 -890.822151289284 -0.015587971667 -890.822827385758 -0.000676096474 -890.823068102389 -0.000240716631 -890.823072115423 -0.000004013034 -890.823160313169 -0.000088197747 -890.823160667424 -0.000000354255 -890.823160765925 -0.000000098501 -890.823160980562 -0.000000214638 -890.823160990917 -0.000000010355 -890.823160991986 -0.000000001069 -890.823160992149 -0.000000000163 -890.823160992092 0.000000000057 -890.823160992 18 8.877786504142e+02 -5.354121951621e+03 1.937264216981e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604748. IVT= 206622 IEndB= 206622 NGot= 4160749568 MDV= 3683863821 LenX= 3683863821 LenY= 3683801876 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.74199168e-01 1.11777710e-01 -7.25440793e-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 9 8 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 1 1 1 1 1 1 1 1 -0.007315921 -0.047393433 -0.009403389 -0.013854528 0.027391959 0.045627433 -0.011365023 0.008503692 -0.007309088 -0.000107806 -0.018968070 0.000382590 0.003288427 -0.009842620 0.006528424 0.007317763 -0.009571225 -0.000648570 0.001467604 -0.005121759 -0.001099596 -0.000489828 -0.005367281 0.002278026 0.003367581 -0.005269621 0.002210462 -0.013532075 0.015920798 -0.009306656 -0.007054347 0.003789827 -0.018388302 -0.006560000 0.012947831 0.013948417 -0.003210419 0.005726829 -0.006380019 0.012359284 -0.020730039 -0.035583372 0.011283767 0.046838696 0.002133169 -0.004804323 -0.019970238 -0.022144069 -0.004487226 -0.022350766 0.015812510 -0.003165278 -0.006954988 -0.017625831 -0.001216496 -0.011363166 0.014642663 0.007135962 0.042088048 0.007722549 0.014952102 0.006006554 0.006782287 -0.006574116 0.000047842 -0.004580335 -0.003330357 0.008041327 0.001936525 0.000038563 0.006713962 -0.004263415 -0.007288357 0.000101593 -0.001806304 -0.003285796 -0.002708663 0.006074926 0.006812653 0.002794021 0.003833989 0.007120786 0.002798912 0.002801678 0.002760722 -0.003958039 -0.005764635 0.003867059 -0.006756424 0.002558866 -0.006489033 -0.003645770 -0.002949331 0.012186417 0.006336229 0.006499195 -0.000220587 -0.008223896 0.002014722 0.003642515 -0.007347735 0.000014315 0.013140037 0.005391585 0.003296518 -0.005967162 0.006604442 0.004344902 0.002850464 0.001500740 -0.005999751 -0.002810816 0.003195884 0.005355845 -0.003673793 0.008676794 -0.000282564 0.002342342 -0.007636550 -0.002916681 0.002705149 0.005797264 -0.001899897 -0.000223822 0.005705627 0.003374038 -0.000997601 -0.003968541 -0.005382595 -0.000614484 -0.005771631 0.003560351 0.047393433 0.011793794 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -890.854054332824 -890.854116798198 -0.000062465374 -890.854115956005 0.000000842193 -890.854347671206 -0.000231715201 -890.854347026118 0.000000645088 -890.854348149046 -0.000001122928 -890.854348326342 -0.000000177296 -890.854348335450 -0.000000009108 -890.854348336265 -0.000000000815 -890.854348336393 -0.000000000129 -890.854348336390 0.000000000004 -890.854348336 11 8.862435979528e+02 -5.261831790787e+03 1.891973525837e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604748. IVT= 206622 IEndB= 206622 NGot= 4160749568 MDV= 3683863821 LenX= 3683863821 LenY= 3683801876 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.281559 -18.750433 -13.995549 -10.002447 -9.987141 -9.928538 -9.926740 -9.926516 -9.925761 -9.924891 -9.923999 -9.920154 -9.912796 -9.902917 -9.901365 -9.892919 -9.892894 -9.892241 -9.892035 -9.890438 -1.110071 -0.944896 -0.838050 -0.798854 -0.748242 -0.720094 -0.699013 -0.698193 -0.671624 -0.663648 -0.641605 -0.601162 -0.575659 -0.572122 -0.550578 -0.539475 -0.515176 -0.498477 -0.494409 -0.478627 -0.452741 -0.443499 -0.428923 -0.425861 -0.410886 -0.404942 -0.402600 -0.399300 -0.396442 -0.393667 -0.384847 -0.378346 -0.370966 -0.367856 -0.356452 -0.351301 -0.344875 -0.338968 -0.334328 -0.327344 -0.320482 -0.319421 -0.311661 -0.305738 -0.301088 -0.299001 -0.293611 -0.289909 -0.277775 -0.267905 -0.257720 -0.247147 -0.232362 -0.200371 -0.170782 -0.095785 -0.056738 -0.011188 0.041979 0.069066 0.077437 0.081840 0.084478 0.088237 0.097393 0.099345 0.107159 0.112942 0.115236 0.117080 0.124629 0.131558 0.135435 0.139899 0.141949 0.147855 0.148767 0.153545 0.156200 0.162961 0.168679 0.171419 0.177987 0.184847 0.189153 0.191109 0.192969 0.197232 0.202137 0.203995 0.206165 0.220176 0.221912 0.229218 0.234447 0.241720 0.245826 0.254454 0.266119 0.270234 0.274947 0.282346 0.289932 0.292542 0.296786 0.302007 0.305739 0.312462 0.314950 0.328216 0.330534 0.334249 0.338160 0.343676 0.349254 0.353852 0.363226 0.370528 0.371691 0.375334 0.380465 0.384902 0.391030 0.398968 0.404262 0.411410 0.413365 0.421162 0.429210 0.441605 0.443924 0.452782 0.457717 0.461560 0.471145 0.477204 0.479931 0.498505 0.509404 0.512812 0.529120 0.530617 0.540979 0.548845 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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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|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 1.13099 0.86132 1.02626 0.91642 1.40886 1.10847 1.39839 0.49611 0.35072 0.50241 1.13254 0.85915 0.97584 0.86429 1.05825 1.26588 1.04038 0.34240 0.39134 0.29087 1.15944 0.83081 0.82537 0.81693 1.09096 0.94841 0.95122 0.28982 0.13371 0.10561 1.17443 0.81409 0.73043 0.55082 0.85791 0.82949 0.87746 0.06850 0.01518 0.00441 1.17427 0.81417 0.72015 0.65402 0.89723 0.88597 0.88161 0.17110 0.11924 0.14719 1.17430 0.81413 0.72321 0.63789 0.89819 0.87002 0.88698 0.16267 0.11466 0.15817 1.17430 0.81422 0.72097 0.63915 0.89336 0.86816 0.89201 0.16887 0.09983 0.14401 1.17430 0.81425 0.72224 0.62701 0.88876 0.87972 0.88585 0.16779 0.11992 0.11614 1.17430 0.81428 0.72352 0.62155 0.91273 0.88452 0.85720 0.18884 0.14264 0.06196 1.17434 0.81420 0.72939 0.63467 0.90029 0.88434 0.84224 0.16101 0.09681 0.10871 1.17427 0.81427 0.73194 0.70969 0.91014 0.89411 0.87706 0.20677 0.17858 0.16148 1.17430 0.81419 0.72225 0.65595 0.85511 0.88712 0.91243 0.09641 0.16760 0.19761 1.17424 0.81414 0.72277 0.66514 0.87585 0.91461 0.89441 0.09503 0.16812 0.17011 1.17466 0.81375 0.79152 0.38745 0.76902 0.90102 0.77630 0.13348 0.06848 0.09788 1.17437 0.81387 0.75297 0.47181 0.87920 0.89848 0.82757 -0.10628 -0.09904 0.08045 1.17441 0.81388 0.75615 0.58477 0.90724 0.91010 0.78454 0.16548 0.03720 0.18913 1.17441 0.81400 0.75649 0.55381 0.88431 0.91914 0.79546 0.14734 0.08972 0.19587 1.17433 0.81409 0.74903 0.54578 0.87820 0.92779 0.82892 0.14220 0.11958 0.22409 1.17434 0.81413 0.74937 0.55688 0.89345 0.91735 0.82272 0.17344 0.06710 0.20203 1.17458 0.81394 0.78563 0.32886 0.92577 0.68122 0.86429 -0.01743 0.01604 0.10106 0.51257 0.32261 0.51247 0.27193 0.51808 0.26354 0.51779 0.28712 0.51350 0.29027 0.51472 0.28248 0.51323 0.29515 0.51314 0.29494 0.51489 0.28516 0.51509 0.28537 0.51311 0.29567 0.51207 0.29829 0.51984 0.23589 0.51574 0.25925 0.50861 0.29680 0.51608 0.24600 0.51607 0.26321 0.51019 0.24670 0.50767 0.25993 0.51365 0.25015 0.50466 0.19969 0.50910 0.20941 0.50936 0.23442 0.50914 0.23088 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 F O 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 H H H H H H H H -0.199961 -0.220937 -0.152283 0.077292 -0.464943 -0.440225 -0.414887 -0.395980 -0.381536 -0.346006 -0.658327 -0.482966 -0.494434 0.086434 0.306595 -0.322898 -0.330551 -0.404005 -0.370811 0.326057 0.164825 0.215597 0.218376 0.195088 0.196231 0.202805 0.191619 0.191923 0.199948 0.199542 0.191219 0.189638 0.244274 0.225015 0.194597 0.237920 0.220717 0.243111 0.232394 0.236202 0.295647 0.281491 0.256216 0.259978 0.00000 1.34998730e+00 7.47056388e-02 -5.10677847e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4313 0.1899 -1.2980 3.6735 -120.2542 -128.1735 -121.6733 4.2020 0.8340 -6.4516 3.1128 -4.8065 1.6937 4.2020 0.8340 -6.4516 -33.3695 11.6935 -6.7379 36.2641 -21.6634 5.0743 -1.7666 -12.0476 -18.2573 21.7065 -4653.1463 -3230.5403 -757.8066 159.7709 87.4767 47.8341 -65.0838 150.0427 -8.7123 -1436.2245 -933.6786 -646.8144 -79.5318 82.0546 53.9955 0 -890.8543483 5.775E-9 2.641E-5 2.3142819,-3.573523,1.2592411,3.1240689,0.6200592,-4.7965909 C01 [X(C17H24F1N1O1)] 1.3499873 0.0747056 -0.5106778 @ 0.000004085 -0.000042995 -0.000013226 0.000023515 0.000026285 0.000007167 -0.000047806 0.000017964 -0.000049885 0.000006369 -0.000052631 -0.000003500 -0.000009306 -0.000005486 0.000000508 -0.000017751 0.000033645 0.000014887 -0.000006597 0.000000701 -0.000003086 -0.000011084 -0.000017625 -0.000000708 0.000039228 -0.000035255 0.000014710 -0.000067954 0.000027217 -0.000007915 0.000033921 0.000047885 0.000123021 0.000079468 -0.000059111 -0.000019391 0.000003401 -0.000038190 0.000032992 -0.000005078 -0.000003476 -0.000038875 0.000018230 -0.000043015 -0.000012985 0.000041880 0.000097558 -0.000019287 0.000004163 0.000026545 -0.000006456 -0.000004122 -0.000025186 -0.000014275 0.000004266 -0.000037722 -0.000001066 -0.000007133 0.000023767 0.000008544 -0.000009500 -0.000000007 -0.000004888 -0.000002694 -0.000000641 -0.000008430 -0.000005005 0.000027260 0.000004994 0.000007280 0.000017054 -0.000004764 0.000024291 0.000008490 0.000013411 -0.000001172 0.000001529 0.000008201 0.000006812 -0.000004049 0.000005343 0.000015804 0.000005950 0.000000130 0.000007895 0.000004364 -0.000004463 -0.000001586 -0.000010265 0.000000233 -0.000006849 -0.000004854 -0.000003394 0.000009101 0.000012491 0.000001197 0.000005271 -0.000015406 0.000005850 0.000002275 -0.000027505 -0.000031565 0.000000545 0.000000427 0.000006901 -0.000059895 0.000035755 -0.000006234 0.000000213 -0.000000404 -0.000051844 -0.000018037 0.000013772 0.000037295 -0.000017418 0.000016895 0.000009024 0.000013861 -0.000008330 -0.000008323 -0.000044294 -0.000012714 0.000032433 -0.000005367 0.000002061 -0.000000761 0.000011163 -0.000008600 -0.000007073 -0.000014393 0.000005849 -0.000004447 253.18640319999986 AuxInfo=1/0/N:11,9,7,8,12,5,6,13,16,17,18,19,10,15,20,4,14,1,3,2/E:(3,4)(6,7)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,17.3,20.1/rA:44FO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s3;s10;s12;s2s13;s14;s15;s15;s16;s17;s1s18s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000043126 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H24FNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.18640319999986 0 1 AuxInfo=1/0/N:11,9,7,8,12,5,6,13,16,17,18,19,10,15,20,4,14,1,3,2/E:(3,4)(6,7)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,17.3,20.1/rA:44FO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s3;s10;s12;s2s13;s14;s15;s15;s16;s17;s1s18s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6958.inp" -scrdir="/scratch/" chk=000043126-Freq.chk nprocshared=8 mem=31GB #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 000043126 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 19 16 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 1 1 1 1 1 1 1 1 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 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 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| 0.000567 0.000111 0.092717 0.026034 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.386065e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1592.7602931045 248 576 248 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 253.18640319999986 AuxInfo=1/0/N:11,9,7,8,12,5,6,13,16,17,18,19,10,15,20,4,14,1,3,2/E:(3,4)(6,7)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,17.3,20.1/rA:44FO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s3;s10;s12;s2s13;s14;s15;s15;s16;s17;s1s18s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.410296 0.000000 6.832826 4.868223 0.000000 6.804392 5.957245 1.511341 0.000000 6.243164 5.768720 2.561444 1.550808 0.000000 6.423199 6.851503 2.513973 1.553966 2.528690 0.000000 6.715993 7.224756 3.925057 2.563514 1.549032 2.955936 0.000000 6.902649 8.123974 3.898851 2.573893 2.979986 1.546873 2.536059 0.000000 6.372263 7.995426 4.423847 3.021495 2.567974 2.548632 1.544665 1.544514 0.000000 7.196012 3.936131 1.492629 2.521483 2.892081 3.848539 4.389440 5.075374 5.277009 0.000000 7.999751 5.739010 1.485154 2.461991 3.845707 3.078067 5.012736 4.449768 5.347279 2.450923 0.000000 7.596991 3.100352 2.549863 3.911300 4.367705 5.033075 5.895768 6.407424 6.701480 1.545877 2.975611 0.000000 6.651549 2.419954 3.077877 4.472697 4.904783 5.231524 6.437365 6.694982 6.998986 2.602693 3.567432 1.554801 0.000000 5.705454 1.269868 3.870656 4.987880 4.966280 5.731396 6.442697 7.058100 7.052987 3.240284 4.759583 2.565585 1.532561 0.000000 4.204717 2.405077 4.088582 4.884862 4.676794 5.323071 5.987180 6.516727 6.376300 3.854026 5.179749 3.684899 2.636590 1.501573 0.000000 3.700516 3.688134 3.467686 4.031290 3.974255 4.143262 5.162487 5.307386 5.281482 3.752865 4.569861 3.979148 3.070468 2.562137 1.422328 0.000000 3.694092 2.833436 5.440321 6.087270 5.628835 6.469754 6.786893 7.512870 7.161195 5.116040 6.590790 4.936679 3.902211 2.510388 1.423798 2.457707 0.000000 2.418057 4.852375 4.484400 4.667112 4.418862 4.416904 5.265274 5.280663 5.083947 4.950280 5.602336 5.357341 4.475088 3.849800 2.458453 1.411289 2.835369 0.000000 2.419022 4.235301 6.151577 6.542590 5.969708 6.666022 6.886053 7.513870 7.038134 6.060219 7.355752 6.107882 5.084023 3.815419 2.462197 2.844985 1.406795 2.474397 0.000000 1.408019 5.032626 5.718659 5.901583 5.411270 5.742822 6.166669 6.477124 6.054226 5.955024 6.899935 6.244217 5.274652 4.297532 2.796710 2.418393 2.411815 1.405639 1.408420 0.000000 7.898288 6.724798 2.158234 1.123998 2.162867 2.180465 2.777355 2.793173 3.359820 2.949249 2.595390 4.351929 5.186130 5.840963 5.902842 5.128347 7.119607 5.789999 7.626894 7.014153 0.000000 5.168354 5.183575 2.791774 2.182236 1.108944 2.803850 2.186723 3.395909 2.854097 3.074819 4.218801 4.342106 4.549501 4.346233 3.801453 3.071868 4.644014 3.400077 4.886333 4.317808 3.086138 0.000000 6.862684 5.476125 2.840115 2.200525 1.104898 3.501002 2.166290 3.976326 3.505945 2.601327 4.098703 4.072409 4.860369 4.877747 4.839038 4.444550 5.748077 5.068245 6.259995 5.932417 2.499774 1.783938 0.000000 7.107889 7.282416 2.744254 2.206043 3.503184 1.105383 3.972006 2.178423 3.501568 4.212245 2.743663 5.205195 5.376948 6.118045 5.837707 4.659994 7.072346 5.024524 7.333742 6.408804 2.547999 3.813256 4.367548 0.000000 5.377526 6.391305 2.739855 2.167820 2.770814 1.109168 3.337533 2.184706 2.810930 4.002917 3.513101 5.025744 4.908239 5.220230 4.584751 3.283108 5.649949 3.384271 5.726781 4.725250 3.087468 2.586143 3.793378 1.777782 0.000000 6.598335 7.357709 4.732636 3.515113 2.180349 3.958543 1.107007 3.502363 2.192145 4.958123 5.942539 6.419132 6.925937 6.703588 6.167053 5.480044 6.764228 5.462395 6.770878 6.140931 3.782178 2.499060 2.483718 5.015450 4.155929 0.000000 7.820014 7.862038 4.243363 2.839098 2.181175 3.376736 1.110032 2.817782 2.176293 4.659776 5.114077 6.205182 6.960243 7.122632 6.841935 6.065115 7.718230 6.288438 7.915164 7.236607 2.590278 3.096782 2.472404 4.222492 4.032842 1.778424 0.000000 7.987428 8.725759 4.212706 2.844370 3.392054 2.182900 2.819464 1.109923 2.179572 5.332421 4.531940 6.708201 7.204150 7.702871 7.325996 6.191040 8.387885 6.299947 8.488301 7.512876 2.603128 4.076683 4.206535 2.508784 3.098980 3.833762 2.646866 0.000000 6.921328 8.821256 4.693957 3.527219 3.984978 2.184469 3.503348 1.107060 2.193540 5.976287 5.113701 7.210642 7.331858 7.693247 7.027735 5.711928 7.973032 5.487417 7.833389 6.666942 3.801279 4.223093 5.025580 2.491266 2.517320 4.354976 3.832078 1.779250 0.000000 7.060907 9.040458 5.472473 4.020822 3.525660 3.512919 2.190284 2.193027 1.107063 6.296017 6.319552 7.754012 8.098573 8.129332 7.422583 6.333522 8.132775 6.025410 7.917052 6.901779 4.170054 3.863959 4.337334 4.346784 3.830449 2.540977 2.493111 2.501400 2.547271 0.000000 5.330875 7.682307 4.633940 3.440776 2.853690 2.829543 2.180570 2.179220 1.109704 5.468706 5.686285 6.780634 6.847007 6.723959 5.845109 4.706267 6.489976 4.266959 6.200408 5.135955 4.059849 2.692452 3.844494 3.819256 2.638287 2.503547 3.091143 3.092684 2.503027 1.781391 0.000000 8.171798 4.710177 2.167089 2.814177 3.143982 4.301800 4.462851 5.344066 5.529781 1.121083 2.768535 2.172105 3.545190 4.208162 4.907898 4.837369 6.104506 5.977984 7.054214 6.965716 2.815007 3.636521 2.582656 4.636056 4.692553 5.027492 4.474331 5.383695 6.332450 6.451406 5.911114 0.000000 6.501571 3.543905 2.115355 2.727939 2.489065 4.022890 3.998516 5.104687 4.991450 1.103109 3.394868 2.157822 2.864213 2.938013 3.323139 3.335263 4.422147 4.430614 5.309199 5.277761 3.337237 2.425009 2.085807 4.628117 4.006953 4.355191 4.438415 5.492019 6.020522 5.999612 5.051303 1.789043 0.000000 8.021686 6.569363 2.134226 2.639314 4.162501 2.671388 5.105163 3.981652 5.127088 3.412081 1.101225 3.995750 4.344463 5.487763 5.687420 4.844960 7.080107 5.678125 7.686604 7.049419 2.759999 4.526230 4.648520 1.987340 3.167364 6.120275 5.210940 4.055921 4.462366 6.043567 5.473059 3.760641 4.231360 0.000000 8.955642 6.314563 2.173708 2.832261 4.148070 3.674387 5.197779 4.824033 5.700187 2.726812 1.118991 3.318404 4.273779 5.478235 6.040300 5.532254 7.432372 6.579538 8.253350 7.849611 2.512173 4.745940 4.202784 3.355478 4.326721 6.131565 5.065761 4.657806 5.580953 6.582090 6.213759 2.571607 3.743691 1.795874 0.000000 8.164166 5.354986 2.139268 3.422448 4.686253 3.967630 5.969978 5.422752 6.302205 2.737849 1.102629 2.640961 3.015226 4.409154 5.018979 4.590274 6.439611 5.747729 7.318158 6.988249 3.669239 4.889453 4.868430 3.573411 4.188967 6.842080 6.144294 5.583605 6.007322 7.312005 6.526698 3.191422 3.720821 1.773477 1.798764 0.000000 8.501743 3.990061 2.888057 4.297037 5.035005 5.356497 6.506075 6.758154 7.253363 2.195777 2.733174 1.105747 2.179684 3.488203 4.633021 4.818763 5.919987 6.191141 7.087151 7.164014 4.542505 5.160511 4.771194 5.316376 5.483792 7.141793 6.684510 6.934637 7.531407 8.286041 7.434089 2.490767 3.082741 3.762842 2.890106 2.167330 0.000000 8.025594 2.755575 3.473248 4.678310 4.861864 5.927089 6.364178 7.214244 7.339355 2.161555 3.988670 1.106761 2.175159 2.701556 3.993030 4.583406 5.039227 5.943696 6.305823 6.650635 5.053342 4.824142 4.344623 6.197377 5.919645 6.742851 6.645289 7.491797 8.078589 8.360056 7.415620 2.469961 2.435662 5.043168 4.159406 3.690781 1.771182 0.000000 7.389811 2.618916 4.031080 5.485902 5.992775 6.207759 7.528487 7.704646 8.079783 3.525467 4.235431 2.169757 1.106912 2.120850 3.359177 3.955333 4.445304 5.318500 5.690634 6.014539 6.127562 5.656075 5.905213 6.235888 5.890977 8.023810 8.016118 8.183404 8.304391 9.180758 7.927293 4.328505 3.875324 4.997327 4.868448 3.453299 2.402340 2.541912 0.000000 6.293530 3.327563 2.699110 4.068680 4.722713 4.542000 6.186161 6.054696 6.521459 2.805580 3.063187 2.190704 1.101459 2.199909 2.737858 2.669985 4.105851 3.998693 5.075378 4.992617 4.853504 4.354956 4.917959 4.570279 4.153023 6.785726 6.743431 6.612477 6.577446 7.626365 6.342593 3.826931 3.170694 3.620887 3.975760 2.513440 2.589628 3.088028 1.788540 0.000000 4.588252 4.026263 2.500762 3.176828 3.480861 3.288272 4.745002 4.617282 4.847795 3.077984 3.511135 3.432576 2.730109 2.792628 2.187937 1.097917 3.453377 2.174527 3.941978 3.415922 4.245876 2.810774 4.021078 3.686124 2.552038 5.266053 5.533267 5.415452 5.066275 5.940402 4.458068 4.155586 2.935470 3.747160 4.508109 3.590194 4.132237 4.236489 3.691297 2.086269 0.000000 4.594898 2.484339 6.102873 6.850979 6.356252 7.384260 7.560855 8.456294 8.073547 5.547860 7.212130 5.163884 4.175934 2.674564 2.167555 3.438651 1.094679 3.929640 2.181785 3.417166 7.824678 5.433916 6.313615 7.974707 6.628673 7.480287 8.441177 9.282426 8.975975 9.040796 7.450286 6.460896 4.851444 7.808575 7.981259 6.975514 6.139200 5.050809 4.530586 4.612757 4.343068 0.000000 2.639829 5.830297 4.584001 4.516399 4.387084 3.920811 5.000360 4.615185 4.513148 5.331202 5.603849 5.914680 5.143008 4.751594 3.460653 2.193806 3.928936 1.094014 3.454324 2.169980 5.608702 3.473147 5.222530 4.499213 2.827638 5.289872 6.018212 5.686721 4.649855 5.393878 3.642069 6.304023 4.913404 5.478040 6.587241 5.872499 6.655027 6.615174 6.016458 4.497692 2.529799 5.023323 0.000000 2.641253 4.915628 7.219904 7.569903 6.896316 7.688186 7.721375 8.452707 7.872350 7.062831 8.440997 7.077018 6.053595 4.702453 3.465010 3.938284 2.193029 3.454081 1.093702 2.172895 8.644371 5.806037 7.142923 8.384237 6.740576 7.493133 8.765118 9.441469 8.743749 8.684614 6.986375 8.023876 6.260114 8.779290 9.324473 8.393776 8.071849 7.180598 6.584452 6.110653 5.035213 2.550197 4.338438 0.000000 C17H24FNO 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 0 253.18640319999986 AuxInfo=1/0/N:11,9,7,8,12,5,6,13,16,17,18,19,10,15,20,4,14,1,3,2/E:(3,4)(6,7)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,17.3,20.1/rA:44FO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s3;s10;s12;s2s13;s14;s15;s15;s16;s17;s1s18s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3603557 0.2512798 0.1687876 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= 14196 NPrTT= 71368 LenC2= 12821 LenP2D= 40742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.47D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 244 244 244 244 244 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -890.463183924396 -890.598563660068 -0.135379735671 -890.724757941653 -0.126194281585 -887.522542068263 3.202215873391 -890.491898360646 -2.969356292383 -890.834039162693 -0.342140802048 -890.851739256326 -0.017700093632 -890.853516839903 -0.001777583578 -890.854131457932 -0.000614618029 -890.854143208592 -0.000011750660 -890.854146589439 -0.000003380847 -890.854315049259 -0.000168459819 -890.854315852102 -0.000000802844 -890.854315520647 0.000000331455 -890.854316012995 -0.000000492348 -890.854316031635 -0.000000018640 -890.854316033408 -0.000000001774 -890.854316033567 -0.000000000159 -890.854316033599 -0.000000000032 -890.854316034 19 8.862436997682e+02 -5.261831992409e+03 1.891973683502e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484605164. IVT= 207038 IEndB= 207038 NGot= 4160749568 MDV= 3683863405 LenX= 3683863405 LenY= 3683801460 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 4160748876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484410910. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 4.10D+02 1.43D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.31D+02 3.68D+00. 132 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 9.02D-01 1.31D-01. 132 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 3.55D-04 1.51D-03. 68 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 3.88D-08 1.49D-05. 5 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 6.22D-12 3.09D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 1.69D-15 4.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 603 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.475 2.158 225.763 19.050 -6.640 143.728 324.779 2.841 416.079 56.592 -38.464 259.667 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3254.400S 2017-05-12T03:43:39.000+02:00 -24.28156 -18.75043 -13.99556 -10.00245 -9.98713 -9.92852 -9.92674 -9.92652 -9.92575 -9.92489 -9.92399 -9.92017 -9.91279 -9.90293 -9.90137 -9.89291 -9.89290 -9.89224 -9.89203 -9.89043 -1.11007 -0.94489 -0.83805 -0.79885 -0.74824 -0.72009 -0.69901 -0.69819 -0.67163 -0.66364 -0.64160 -0.60116 -0.57566 -0.57212 -0.55058 -0.53948 -0.51517 -0.49847 -0.49441 -0.47863 -0.45274 -0.44350 -0.42892 -0.42587 -0.41088 -0.40494 -0.40260 -0.39930 -0.39644 -0.39366 -0.38485 -0.37835 -0.37096 -0.36785 -0.35645 -0.35130 -0.34487 -0.33897 -0.33433 -0.32734 -0.32048 -0.31942 -0.31166 -0.30574 -0.30109 -0.29900 -0.29361 -0.28991 -0.27777 -0.26791 -0.25772 -0.24714 -0.23236 -0.20037 -0.17079 -0.09578 -0.05674 -0.01119 0.04199 0.06907 0.07744 0.08185 0.08449 0.08824 0.09739 0.09934 0.10715 0.11295 0.11524 0.11708 0.12464 0.13155 0.13544 0.13991 0.14195 0.14786 0.14877 0.15355 0.15620 0.16296 0.16868 0.17142 0.17798 0.18485 0.18916 0.19111 0.19297 0.19723 0.20214 0.20400 0.20617 0.22018 0.22191 0.22922 0.23445 0.24173 0.24583 0.25446 0.26612 0.27024 0.27497 0.28238 0.28994 0.29253 0.29679 0.30202 0.30575 0.31246 0.31493 0.32822 0.33055 0.33425 0.33817 0.34367 0.34923 0.35386 0.36323 0.37053 0.37169 0.37536 0.38047 0.38490 0.39103 0.39896 0.40427 0.41140 0.41336 0.42115 0.42922 0.44161 0.44392 0.45280 0.45773 0.46156 0.47116 0.47720 0.47994 0.49850 0.50942 0.51281 0.52912 0.53061 0.54097 0.54885 0.56289 0.58727 0.59679 0.61373 0.63646 0.64847 0.66759 0.68539 0.70189 0.71339 0.73732 0.74607 0.76894 0.79831 0.82183 0.84613 0.85739 0.87144 0.87622 0.88758 0.89900 0.90675 0.90978 0.92592 0.95278 0.96328 0.97054 0.97607 0.97948 1.00203 1.00635 1.02351 1.04410 1.05058 1.06527 1.06981 1.09479 1.09962 1.10659 1.11000 1.12364 1.13118 1.14459 1.15907 1.17690 1.18145 1.19934 1.21366 1.22390 1.22669 1.26013 1.26656 1.29360 1.31442 1.33393 1.36632 1.37006 1.40717 1.42381 1.47261 1.50247 1.65984 1.69312 1.92097 22.27994 22.45899 22.47796 22.53769 22.55630 22.57592 22.59212 22.60699 22.61700 22.64344 22.66003 22.66673 22.67278 22.67693 22.68481 22.70416 22.76665 31.57490 41.55243 52.98178 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 F O 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 H H H H H H H H -0.199964 -0.220924 -0.152604 0.078205 -0.465464 -0.440320 -0.414936 -0.396393 -0.381140 -0.346156 -0.658007 -0.482962 -0.494610 0.086442 0.306682 -0.322923 -0.330521 -0.404097 -0.370827 0.326085 0.164647 0.215685 0.218441 0.195073 0.196236 0.202800 0.191627 0.192020 0.200023 0.199483 0.191133 0.189645 0.244312 0.224947 0.194531 0.237878 0.220772 0.243124 0.232434 0.236236 0.295651 0.281498 0.256257 0.259982 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 F O N C C C C C C C C C C C C C C C C C -0.199964 -0.220924 -0.152604 0.242852 -0.031338 -0.049012 -0.020509 -0.004350 0.009476 0.087801 -0.000652 -0.019065 -0.025940 0.086442 0.306682 -0.027272 -0.049022 -0.147840 -0.110845 0.326085 0.00000 -1.37962294e+00 -1.35746964e-01 -4.08930688e-01 1.98475206e+02 2.15778959e+00 2.25763343e+02 1.90500646e+01 -6.64030331e+00 1.43728365e+02 -5.1530 -0.0007 -0.0006 -0.0005 5.8244 8.3310 19.3979 29.3066 44.5109 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 19.3041 28.6729 44.3839 54.3946 63.8731 99.2493 109.3114 121.8574 147.5995 182.2144 188.2800 219.0248 227.6844 274.6508 292.4512 315.7974 321.0158 353.3376 366.2945 372.6114 392.7229 415.7131 419.0562 432.5130 457.7611 467.7553 487.6395 493.1569 548.3433 581.0494 621.1617 628.3395 699.5174 742.7103 769.4552 787.4086 791.9014 801.4639 829.1055 830.8226 849.3775 854.5391 882.4799 892.4447 897.2423 925.9480 958.6894 978.1157 983.1415 990.1368 997.6293 1007.4438 1028.5029 1053.3165 1056.7096 1064.0184 1076.0792 1091.9616 1105.6437 1108.8585 1113.6912 1117.4599 1147.4302 1156.5364 1171.8480 1178.3610 1205.4982 1214.4135 1232.2846 1247.0431 1253.2039 1257.9970 1262.4805 1280.7327 1305.3239 1310.9685 1315.0199 1324.4290 1332.9961 1338.7769 1343.0763 1345.5054 1350.8150 1371.3535 1376.9014 1378.6103 1409.2752 1434.1537 1454.2818 1461.1975 1462.8996 1465.4442 1465.7653 1472.6815 1473.4227 1476.2232 1480.3173 1493.0305 1495.9672 1562.0408 1597.6864 1607.4505 2818.8177 2844.1977 2868.9796 2966.4710 2967.2219 2968.8439 2975.5012 2979.3075 2996.8403 3010.5767 3029.4384 3029.9729 3038.0211 3039.4812 3044.1446 3048.9548 3051.7991 3061.4095 3087.6796 3100.2544 3101.5547 3155.7708 3167.2545 3177.8885 6.2660 5.1336 2.9751 4.2926 3.6123 7.4719 3.0203 3.9618 1.8243 3.4700 1.6659 3.9458 1.8547 3.8482 3.0821 2.3987 4.8477 2.5545 2.0562 6.1949 2.9351 2.9135 2.4256 2.8801 4.1043 2.5384 1.6621 3.2965 3.5316 2.6303 6.0216 5.1164 3.3784 2.6327 2.7726 1.4763 3.4940 3.1668 1.9935 1.3669 2.0020 1.6985 1.9601 2.1632 1.4798 2.1245 2.1598 1.8984 1.7543 1.5777 1.7267 2.4528 2.2459 1.3708 1.8365 1.8724 1.4501 2.4245 1.4365 1.3645 1.8650 2.3055 2.1632 1.5651 1.4225 1.5142 1.9089 2.0411 1.5799 1.3797 1.9310 1.3347 1.2525 1.2788 1.2856 1.2576 1.2826 1.5312 1.4525 1.4205 1.5043 1.4705 1.4033 1.4299 1.5457 3.4314 3.7225 1.1636 1.0880 1.1812 1.0883 1.0862 1.0765 1.0627 1.0820 1.0818 1.0937 1.0724 2.1519 8.5842 6.9940 6.5774 1.0804 1.0713 1.0577 1.0652 1.0607 1.0628 1.0614 1.0624 1.0611 1.0633 1.0975 1.0954 1.0996 1.0944 1.1008 1.0823 1.0941 1.0937 1.0981 1.0944 1.0983 1.0889 1.0940 1.0971 0.0014 0.0025 0.0035 0.0075 0.0087 0.0434 0.0213 0.0347 0.0234 0.0679 0.0348 0.1115 0.0566 0.1710 0.1553 0.1409 0.2943 0.1879 0.1625 0.5068 0.2667 0.2967 0.2510 0.3174 0.5067 0.3272 0.2329 0.4724 0.6256 0.5232 1.3689 1.1901 0.9740 0.8556 0.9672 0.5393 1.2910 1.1985 0.8074 0.5559 0.8510 0.7308 0.8994 1.0151 0.7019 1.0732 1.1696 1.0701 0.9991 0.9113 1.0126 1.4667 1.3997 0.8960 1.2082 1.2490 0.9893 1.7033 1.0346 0.9885 1.3629 1.6962 1.6780 1.2334 1.1509 1.2387 1.6344 1.7735 1.4135 1.2641 1.7868 1.2445 1.1762 1.2358 1.2906 1.2734 1.3068 1.5825 1.5206 1.5000 1.5987 1.5685 1.5087 1.5844 1.7266 3.8425 4.3558 1.4101 1.3557 1.4859 1.3722 1.3744 1.3627 1.3579 1.3840 1.3890 1.4121 1.4085 2.8374 12.3406 10.5186 10.0133 5.0581 5.1059 5.1293 5.5228 5.5025 5.5192 5.5364 5.5560 5.6147 5.6783 5.9342 5.9254 5.9794 5.9571 6.0103 5.9277 6.0036 6.0392 6.1681 6.1974 6.2249 6.3892 6.4657 6.5277 1.4157 0.1370 0.4069 0.5872 0.8082 3.3145 0.1871 0.8005 0.1916 1.9927 1.3148 5.3503 0.7221 0.6923 2.7055 3.4625 0.8571 0.5737 6.9757 3.9621 1.4047 0.0831 1.1564 0.5403 0.5802 0.9539 0.6644 19.0708 22.7019 6.7812 2.1220 6.1538 2.6693 8.8456 18.4001 0.4905 5.3685 33.2087 3.3551 2.1003 14.2852 65.2904 4.0065 4.9463 12.8070 0.3010 17.3075 13.2363 24.1314 6.3994 1.7559 2.5330 28.4935 1.7004 3.6102 3.9740 2.2070 4.5004 2.4253 1.7893 32.2795 0.2644 4.4802 58.3499 46.1543 10.1878 11.2027 13.9205 1.7501 0.2243 118.7789 17.4645 6.4010 12.8622 3.0672 0.1379 0.6238 62.0787 2.9462 3.8561 0.2789 7.0038 5.5524 11.9109 3.4223 9.5474 16.4502 7.9634 1.0265 19.0654 7.5400 3.6224 28.2411 7.1552 21.7700 1.2277 4.6966 24.9663 25.9954 135.7841 59.0371 70.3370 61.3437 93.8627 167.0034 36.1997 31.5153 41.2055 11.1073 45.5897 35.4133 21.5161 65.6074 68.2534 11.6465 2.6428 37.7057 82.4914 67.4800 48.6834 22.9749 25.1856 30.2045 0.2155 4.0392 6.5139 9 8 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 1 1 1 1 1 1 1 1 0.15 0.00 -0.19 -0.21 0.10 0.25 0.01 0.00 -0.05 -0.01 -0.04 0.00 -0.03 -0.10 0.04 0.00 0.02 0.05 -0.03 -0.13 0.09 -0.01 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