Gaussian 09 GINC-KIMIK2025 CBGUSER 000211623 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 290.21149999999983 0 1 AuxInfo=1/0/N:10,11,7,8,23,21,22,17,18,19,15,20,6,9,16,12,14,13,5,4,3,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.2,22.1/rA:46OO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s1s6;s7;s8;;s1s2s12;s4s5s12;s12;s4;s15;s16;s16;s5s17;s18;s19;s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s4;s15;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7696.inp" -scrdir="/scratch/" chk=000211623.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211623 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 16 16 14 14 14 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 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 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 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 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 R47 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 9 13 13 6 7 8 14 16 38 14 20 9 24 25 10 26 27 11 28 29 30 31 32 33 34 35 36 37 13 14 15 17 39 18 19 20 40 21 41 22 42 43 23 44 23 45 46 1.4645 1.3734 1.2227 1.4955 1.5024 1.4999 1.3818 1.4367 1.0459 1.3897 1.3433 1.5342 1.1117 1.1124 1.5291 1.1113 1.1139 1.5292 1.1141 1.1112 1.1025 1.1049 1.0958 1.0987 1.0948 1.0958 1.0986 1.0946 1.4601 1.4369 1.4103 1.3856 1.0962 1.4128 1.4029 1.4127 1.085 1.3937 1.0885 1.3977 1.0919 1.0997 1.3998 1.0897 1.3971 1.09 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 7 14 14 16 14 3 3 3 9 9 24 3 3 3 10 10 26 3 3 3 11 11 28 1 1 1 6 6 30 7 7 7 32 32 33 8 8 8 35 35 36 13 13 14 1 1 2 4 4 5 12 12 17 4 4 18 15 15 20 16 16 21 16 16 22 5 5 17 18 18 23 19 19 23 21 21 22 1 3 3 3 4 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 13 7 8 8 16 38 38 20 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 6 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 15 15 2 12 12 5 12 12 17 39 39 18 19 19 20 40 40 21 41 41 22 42 42 17 43 43 23 44 44 23 45 45 22 46 46 117.7308 110.8872 112.0054 111.6449 128.016 116.6438 115.2247 118.973 106.2864 111.2243 114.0051 109.315 109.9865 106.0044 109.8218 112.7636 108.4047 110.2467 109.0788 106.3979 110.1018 107.8632 112.8145 109.0444 110.276 106.592 108.9299 109.1799 101.2975 112.9726 112.9121 110.8497 112.0867 110.8762 110.9831 106.8607 107.9261 107.9094 112.1321 110.812 111.024 106.9039 107.8705 107.8977 121.5564 120.2264 118.2167 120.7665 111.826 127.4074 119.1727 120.2907 120.5359 120.599 118.6538 120.7471 115.7897 123.8332 120.3276 118.1944 121.4249 120.3807 119.4473 120.6949 119.8572 119.2401 121.0213 119.7372 123.4791 115.6231 120.8978 120.4825 119.6125 119.9048 120.7986 119.2767 119.9246 119.7019 120.0824 120.2157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 9 9 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 16 16 38 38 14 14 38 38 20 20 14 14 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 14 14 15 15 13 13 15 15 13 13 14 14 12 12 39 39 4 4 19 19 4 4 18 18 15 15 40 40 16 16 41 41 16 16 42 42 18 18 44 44 19 19 45 45 1 1 1 1 1 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 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 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 9 9 9 13 13 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 14 14 14 14 16 16 16 16 14 14 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 6 30 31 2 12 9 24 25 9 24 25 10 26 27 10 26 27 11 28 29 11 28 29 5 12 5 12 18 19 18 19 4 12 17 43 1 30 31 1 30 31 1 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 2 1 2 4 5 4 5 17 39 17 39 20 40 20 40 21 41 21 41 22 42 22 42 5 43 5 43 23 44 23 44 23 45 23 45 22 46 22 46 21 46 21 46 78.2542 -45.5358 -162.5218 -0.769 179.3915 92.6457 -148.4644 -28.6807 -141.901 -23.0111 96.7726 -159.0168 77.6038 -39.9307 75.3279 -48.0515 -165.586 72.3226 -168.7948 -51.3397 -162.6415 -43.7588 73.6962 1.3599 -178.3505 177.2365 -2.4739 155.4231 -27.1334 -20.5029 156.9405 -179.7719 -0.0622 -0.2737 179.7738 172.6614 -65.8303 60.958 52.5257 174.034 -59.1776 -63.473 58.0353 -175.1764 -68.7324 50.593 170.5113 56.1113 175.4367 -64.645 172.5962 -68.0783 51.84 -67.883 51.4839 171.372 173.9597 -66.6734 53.2148 57.2436 176.6105 -63.5014 -178.2785 1.8951 1.9825 -177.8439 0.3773 -179.3291 -179.8787 0.4149 179.2999 -0.5876 -0.4476 179.6649 0.1373 -179.8738 -179.9775 0.0113 177.8617 -2.4224 0.322 -179.9621 -177.8617 2.5604 -0.5286 179.8935 0.2397 -179.8102 -179.7492 0.2008 0.028 179.9004 -179.6903 0.1821 0.3916 -179.7333 179.975 -0.1499 -0.1656 179.8367 179.9624 -0.0353 -0.0465 179.9512 -179.9208 0.0769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 276 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 46 46 46 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= 17020 NPrTT= 86457 LenC2= 13636 LenP2D= 41624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.74D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00289 0.00370 0.00376 0.00385 0.00436 0.00721 0.00812 0.01310 0.01499 0.01636 0.01710 0.01754 0.01822 0.01833 0.01984 0.02021 0.02036 0.02045 0.02062 0.02090 0.02101 0.02107 0.02118 0.02123 0.02137 0.02140 0.02152 0.02227 0.03928 0.04068 0.04294 0.04705 0.05046 0.05298 0.05395 0.05443 0.05444 0.05499 0.05603 0.05630 0.05655 0.06442 0.08691 0.09265 0.09364 0.11552 0.12287 0.12867 0.12872 0.13394 0.15190 0.15887 0.15921 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16017 0.16024 0.16140 0.18289 0.18521 0.20569 0.21798 0.21964 0.21989 0.22012 0.22100 0.22289 0.23204 0.23266 0.23707 0.24554 0.24935 0.24964 0.25323 0.27752 0.29039 0.29481 0.29508 0.31146 0.32008 0.32183 0.32240 0.32357 0.32398 0.32454 0.32475 0.32702 0.33145 0.33439 0.33715 0.33805 0.33828 0.33993 0.34128 0.34137 0.34251 0.34316 0.34346 0.34806 0.34850 0.34903 0.34966 0.35124 0.35408 0.36867 0.37154 0.38046 0.40341 0.40769 0.41418 0.42226 0.42887 0.44461 0.44920 0.45303 0.45952 0.46154 0.46914 0.47755 0.49162 0.53171 0.54766 0.79413 0.82117 RFO step: Lambda=-3.13530353D-08. 1 2 0.00125647 0.00000060 0.00000029 0.00000002 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 R47 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 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 2.82658 2.62859 2.40880 2.79898 2.81667 2.80860 2.60665 2.68328 1.96132 2.60301 2.56055 2.91210 2.08641 2.10529 2.91058 2.11449 2.09005 2.91092 2.08841 2.11518 2.08441 2.07869 2.08848 2.08615 2.09008 2.08914 2.08607 2.09009 2.78583 2.75295 2.67825 2.65785 2.06568 2.69367 2.68735 2.67649 2.06516 2.66055 2.07386 2.66801 2.06011 2.07286 2.67456 2.07075 2.67110 2.07159 2.06980 2.03310 1.96510 1.99105 1.98411 2.29448 1.96226 2.02644 2.07292 1.90119 1.91674 1.96102 1.90306 1.90957 1.87145 1.97219 1.93750 1.88052 1.91677 1.89949 1.85275 1.97016 1.87667 1.94531 1.89343 1.91673 1.85685 1.93533 1.90008 1.82399 1.93461 1.93938 1.92727 1.95425 1.92347 1.92611 1.88302 1.87773 1.89753 1.95314 1.92174 1.92812 1.88439 1.87663 1.89815 2.11955 2.10423 2.05941 2.12455 1.97833 2.18027 2.08617 2.08511 2.11191 2.10184 2.06451 2.11684 2.02150 2.18079 2.08089 2.05254 2.12438 2.10626 2.10411 2.08563 2.09344 2.08521 2.07373 2.12425 2.16775 2.01189 2.10354 2.10019 2.08508 2.09792 2.11815 2.07410 2.09094 2.07783 2.10116 2.10420 1.50280 -0.63001 -2.68936 0.02178 -3.12843 1.52342 -2.67668 -0.59536 -2.46492 -0.38183 1.69949 -2.65056 1.47028 -0.55150 1.33431 -0.82803 -2.84982 1.28498 -2.91052 -0.88182 -2.71263 -0.62494 1.40376 0.00353 -3.13787 -3.13765 0.00413 3.13961 -0.00210 -0.00241 3.13907 3.13901 -0.00278 0.00038 -3.14110 -3.06180 -0.94924 1.20077 1.12981 -3.04081 -0.89080 -0.91194 1.20061 -2.93256 -1.06799 1.02806 3.12402 1.10570 -3.08143 -0.98547 3.12702 -1.06012 1.03585 -1.06968 1.02620 3.12311 3.13551 -1.05179 1.04512 1.11272 -3.07458 -0.97767 -3.13876 -0.00610 0.00323 3.13589 0.00310 -3.13830 -3.13888 0.00291 3.14058 -0.00224 -0.00063 3.13974 -0.00161 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-0.00011 -0.00006 0.00003 -0.00018 -0.00009 -0.00008 -0.00006 0.00003 0.00006 0.00004 0.00002 -0.00005 -0.00007 -0.00006 0.00017 0.00005 0.00002 -0.00002 0.00003 -0.00003 -0.00007 0.00003 -0.00004 0.00002 0.00000 -0.00001 -0.00004 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00002 0.00001 -0.00014 0.00000 0.00001 0.00000 -0.00001 0.00004 0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00019 -0.00003 -0.00002 0.00005 -0.00004 -0.00008 0.00001 -0.00004 -0.00003 0.00010 0.00005 -0.00006 -0.00003 0.00009 -0.00006 0.00006 0.00000 0.00006 -0.00010 -0.00002 0.00000 0.00001 0.00003 -0.00008 0.00003 0.00004 0.00014 -0.00013 0.00000 -0.00001 -0.00007 0.00003 0.00003 -0.00001 0.00003 0.00006 -0.00004 -0.00003 0.00005 -0.00004 0.00000 -0.00002 -0.00002 0.00004 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00001 -0.00005 0.00001 0.00004 0.00004 -0.00001 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-0.00005 0.00000 -0.00020 -0.00015 -0.00006 -0.00003 0.00005 0.00009 0.00003 -0.00001 -0.00003 -0.00006 2.82653 2.62876 2.40885 2.79900 2.81665 2.80863 2.60663 2.68321 1.96135 2.60297 2.56057 2.91210 2.08641 2.10525 2.91058 2.11446 2.09007 2.91091 2.08843 2.11516 2.08438 2.07870 2.08848 2.08612 2.09009 2.08912 2.08605 2.09009 2.78569 2.75295 2.67825 2.65785 2.06568 2.69371 2.68738 2.67648 2.06516 2.66055 2.07386 2.66800 2.06012 2.07286 2.67457 2.07074 2.67110 2.07159 2.06980 2.03307 1.96509 1.99106 1.98392 2.29446 1.96223 2.02650 2.07288 1.90111 1.91675 1.96098 1.90303 1.90967 1.87150 1.97213 1.93747 1.88061 1.91671 1.89956 1.85276 1.97023 1.87657 1.94529 1.89343 1.91674 1.85689 1.93525 1.90011 1.82403 1.93475 1.93925 1.92727 1.95424 1.92340 1.92614 1.88305 1.87772 1.89756 1.95320 1.92171 1.92808 1.88444 1.87658 1.89815 2.11953 2.10421 2.05944 2.12456 1.97831 2.18027 2.08619 2.08507 2.11192 2.10179 2.06452 2.11687 2.02154 2.18078 2.08086 2.05255 2.12437 2.10626 2.10413 2.08561 2.09345 2.08521 2.07369 2.12429 2.16779 2.01184 2.10355 2.10019 2.08506 2.09793 2.11817 2.07408 2.09094 2.07782 2.10117 2.10419 1.50219 -0.63076 -2.69015 0.02183 -3.12851 1.52291 -2.67728 -0.59590 -2.46569 -0.38270 1.69867 -2.65072 1.47027 -0.55156 1.33432 -0.82787 -2.84970 1.28522 -2.91031 -0.88164 -2.71257 -0.62491 1.40376 0.00369 -3.13821 -3.13761 0.00368 3.13897 -0.00274 -0.00292 3.13855 3.13887 -0.00242 0.00025 -3.14120 -3.06233 -0.94970 1.20032 1.12933 -3.04122 -0.89120 -0.91252 1.20011 -2.93306 -1.06796 1.02808 3.12406 1.10561 -3.08154 -0.98556 3.12693 -1.06022 1.03577 -1.06990 1.02607 3.12293 3.13538 -1.05184 1.04502 1.11254 -3.07468 -0.97781 -3.13837 -0.00585 0.00349 3.13601 0.00309 -3.13881 -3.13876 0.00252 3.14089 -0.00207 -0.00045 3.13978 -0.00157 3.14034 3.14143 0.00015 3.14150 0.00047 0.00002 -3.14101 3.14159 -0.00036 -0.00013 3.14111 0.00177 -3.13997 -3.14014 0.00131 0.00019 -3.14119 3.14121 -0.00016 0.00004 3.14135 -3.14119 0.00012 -0.00027 -3.14149 3.14110 -0.00012 0.00016 3.14138 -3.14115 0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000008 0.005472 0.001256 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.726398e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 9 13 13 6 7 8 14 16 38 14 20 9 24 25 10 26 27 11 28 29 30 31 32 33 34 35 36 37 13 14 15 17 39 18 19 20 40 21 41 22 42 43 23 44 23 45 46 1.4958 1.391 1.2747 1.4812 1.4905 1.4862 1.3794 1.4199 1.0379 1.3775 1.355 1.541 1.1041 1.1141 1.5402 1.1189 1.106 1.5404 1.1051 1.1193 1.103 1.1 1.1052 1.1039 1.106 1.1055 1.1039 1.106 1.4742 1.4568 1.4173 1.4065 1.0931 1.4254 1.4221 1.4163 1.0928 1.4079 1.0974 1.4118 1.0902 1.0969 1.4153 1.0958 1.4135 1.0962 1.0953 -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 = -0.0001|-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 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 9 6 6 7 14 14 16 14 3 3 3 9 9 24 3 3 3 10 10 26 3 3 3 11 11 28 1 1 1 6 6 30 7 7 7 32 32 33 8 8 8 35 35 36 13 13 14 1 1 2 4 4 5 12 12 17 4 4 18 15 15 20 16 16 21 16 16 22 5 5 17 18 18 23 19 19 23 21 21 22 1 3 3 3 4 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 13 7 8 8 16 38 38 20 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 6 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 15 15 2 12 12 5 12 12 17 39 39 18 19 19 20 40 40 21 41 41 22 42 42 17 43 43 23 44 44 23 45 45 22 46 46 116.4879 112.5918 114.0789 113.6808 131.4642 112.4291 116.1067 118.7698 108.9302 109.8212 112.3584 109.0373 109.4106 107.2262 112.9982 111.0107 107.7458 109.8227 108.8329 106.1549 112.8821 107.5253 111.458 108.4858 109.8205 106.3898 110.8861 108.8668 104.5071 110.845 111.1184 110.4246 111.9702 110.2068 110.358 107.8889 107.5863 108.7204 111.9065 110.1078 110.473 107.9676 107.5228 108.7559 121.4414 120.5634 117.9952 121.7278 113.3498 124.9204 119.5288 119.4678 121.0034 120.4264 118.2877 121.2859 115.8234 124.9503 119.2262 117.6019 121.718 120.68 120.5566 119.498 119.9454 119.4736 118.8158 121.7107 124.203 115.2728 120.5242 120.332 119.4661 120.2019 121.3609 118.8372 119.8019 119.0507 120.3876 120.5617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 9 9 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 16 16 38 38 14 14 38 38 20 20 14 14 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 14 14 15 15 13 13 15 15 13 13 14 14 12 12 39 39 4 4 19 19 4 4 18 18 15 15 40 40 16 16 41 41 16 16 42 42 18 18 44 44 19 19 45 1 1 1 1 1 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 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 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 9 9 9 13 13 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 14 14 14 14 16 16 16 16 14 14 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 6 30 31 2 12 9 24 25 9 24 25 10 26 27 10 26 27 11 28 29 11 28 29 5 12 5 12 18 19 18 19 4 12 17 43 1 30 31 1 30 31 1 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 2 1 2 4 5 4 5 17 39 17 39 20 40 20 40 21 41 21 41 22 42 22 42 5 43 5 43 23 44 23 44 23 45 23 45 22 46 22 46 21 46 21 86.1043 -36.0967 -154.0892 1.2477 -179.2456 87.2855 -153.3627 -34.1115 -141.2293 -21.8775 97.3737 -151.8657 84.2411 -31.5987 76.4505 -47.4427 -163.2824 73.6237 -166.7606 -50.5247 -155.4223 -35.8066 80.4292 0.2024 -179.7868 -179.7742 0.2367 179.8862 -0.1201 -0.138 179.8557 179.8518 -0.1592 0.0216 -179.9717 -175.4279 -54.3872 68.7992 64.7335 -174.2258 -51.0393 -52.2506 68.7901 -168.0234 -61.1915 58.9035 178.9934 63.352 -176.5531 -56.4631 179.1649 -60.7402 59.3498 -61.2884 58.7969 178.9409 179.6514 -60.2633 59.8807 63.7543 -176.1604 -56.0164 -179.838 -0.3497 0.1848 179.6731 0.1779 -179.8111 -179.8443 0.1667 179.9421 -0.1284 -0.036 179.8936 -0.0924 179.9247 179.9802 -0.0027 180.0032 0.03 0.0091 -179.9641 179.993 -0.0355 -0.0135 179.958 0.1055 -179.9014 -179.9114 0.0816 0.0038 -179.9769 179.9769 -0.0038 0.0054 179.9861 -179.9653 0.0154 -0.012 -179.9928 179.9685 -0.0122 0.0075 179.9882 -179.9731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 290.21149999999983 AuxInfo=1/0/N:10,11,7,8,23,21,22,17,18,19,15,20,6,9,16,12,14,13,5,4,3,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.2,22.1/rA:46OO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s1s6;s7;s8;;s1s2s12;s4s5s12;s12;s4;s15;s16;s16;s5s17;s18;s19;s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s4;s15;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.258163 0.000000 3.717979 4.292044 0.000000 4.255086 2.733435 6.948197 0.000000 4.799320 4.350324 8.155983 2.390126 0.000000 2.440610 3.111693 1.495526 5.641977 6.707145 0.000000 4.516132 4.375914 1.502387 7.014553 8.596011 2.468989 0.000000 4.789996 5.512429 1.499887 8.033239 9.098004 2.483389 2.483784 0.000000 1.464540 2.691647 2.424326 5.234637 6.156609 1.534224 3.223109 3.676244 0.000000 5.695698 5.698592 2.480612 8.365003 9.961955 3.781335 1.529127 3.102136 4.279613 0.000000 4.889755 6.165580 2.482915 8.592534 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0.000000 6.637970 5.206306 9.446675 2.505333 2.903464 8.143701 9.437201 10.517847 7.697115 10.757211 11.067799 4.530088 5.327037 3.114916 5.442572 1.402947 5.309082 2.442526 0.000000 4.913854 5.065193 8.441687 3.610805 1.343292 6.979179 9.087930 9.292291 6.363535 10.426016 9.261490 2.771139 4.231207 2.354629 2.401090 4.288035 1.412672 5.612885 4.154107 0.000000 7.739641 5.735934 9.600822 3.701189 5.248685 8.515770 9.210639 10.605314 8.424156 10.480063 11.486306 6.127347 6.373475 4.919558 7.342849 2.423726 7.551385 1.393707 2.806394 6.575787 0.000000 7.977225 6.399013 10.610922 3.761277 4.211880 9.351234 10.485542 11.670124 8.974111 11.788122 12.301986 5.911072 6.642029 4.494940 6.827912 2.416112 6.629864 2.799099 1.397721 5.397556 2.418560 0.000000 8.464665 6.628811 10.687712 4.232140 5.226641 9.522939 10.392900 11.717604 9.301383 11.671134 12.499498 6.596235 7.093841 5.243778 7.669143 2.798475 7.641770 2.425142 2.430053 6.491151 1.399837 1.397085 0.000000 2.627101 3.711975 2.162465 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7.786094 6.508120 8.881162 8.176123 10.100071 9.486824 10.060120 11.389456 10.341362 11.318633 12.505908 12.481985 3.622982 3.961016 2.749578 3.663138 0.000000 5.070859 5.548416 2.185655 7.882034 8.970363 2.720855 2.893278 1.111247 4.161041 3.752316 2.179735 6.812975 5.677962 7.821233 7.212948 9.032719 8.442671 8.997814 10.310104 9.214663 10.247697 11.407765 11.387890 2.592911 2.997341 2.679212 3.788837 1.784171 0.000000 2.102714 2.499691 2.753359 5.121987 6.346285 2.211284 3.043928 4.201667 1.102526 3.973886 4.721613 3.999498 2.620909 5.061099 4.660560 6.421761 6.026927 6.763062 7.531150 6.715801 8.102821 8.750913 9.009353 3.112681 2.549006 3.861368 2.383489 4.839015 4.723783 0.000000 1.999903 3.711637 2.713002 6.120244 6.768928 2.212344 3.749563 3.778942 1.104871 4.522470 3.683508 4.328184 3.247646 5.670099 4.442294 7.527337 5.779431 8.055426 8.528447 6.788212 9.437950 9.843744 10.256253 2.545750 3.121813 4.618507 3.591033 4.542380 4.461227 1.817533 0.000000 6.391223 6.540453 2.827174 9.201535 10.730602 4.266324 2.190655 2.884407 4.980485 1.095760 4.024560 8.419538 6.998772 9.402584 9.027233 10.297432 10.399564 10.115404 11.620325 11.142421 11.298983 12.653876 12.516166 4.921342 4.623391 2.519229 3.094029 2.086111 3.502277 4.855023 5.126653 0.000000 5.544103 5.835960 2.667343 8.544798 10.006535 3.935919 2.177793 3.431675 4.086676 1.098712 4.283992 7.648689 6.222681 8.682175 8.224298 9.701731 9.608633 9.676163 10.945631 10.383789 10.901859 12.035207 12.023254 4.764715 4.452818 3.096630 2.564204 3.061068 4.298751 3.745075 4.101155 1.762454 0.000000 6.361251 6.030560 3.435149 8.592417 10.370914 4.582592 2.176165 4.111217 4.996799 1.094777 5.355438 8.175326 6.715685 8.993405 8.985465 9.568965 10.358289 9.287016 10.885669 10.945296 10.390528 11.830474 11.614512 5.509034 4.693291 2.556494 2.458793 3.625153 4.627936 4.496100 5.343812 1.771351 1.773551 0.000000 4.306446 5.765366 2.824417 8.007310 8.488785 2.847756 4.270151 2.191345 3.668617 5.011789 1.095797 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7.425659 2.460606 7.702703 1.407904 2.835683 6.758742 0.000000 8.057028 6.342237 10.458862 3.783156 4.307253 9.430995 10.046100 11.649323 9.006048 11.126158 12.580971 5.985860 6.686223 4.553362 6.933862 2.447727 6.756066 2.812762 1.411850 5.521143 2.438014 0.000000 8.489431 6.508116 10.467630 4.263867 5.379186 9.598171 9.861382 11.671438 9.244481 10.830382 12.729580 6.666593 7.098493 5.325184 7.783131 2.847331 7.805873 2.449062 2.463417 6.673981 1.415315 1.413487 0.000000 2.779120 4.103247 2.126464 6.330117 7.069792 1.104081 3.379903 2.522958 2.168797 4.636168 2.765299 4.756715 3.722391 5.987849 4.961565 7.623046 6.250185 7.981438 8.739201 7.152236 9.331294 9.982301 10.262263 0.000000 2.689754 2.844984 2.165731 5.093226 6.312614 1.114073 2.597256 3.093288 2.181057 4.103008 4.028799 4.152727 2.953045 5.090489 4.844489 6.255138 6.137639 6.424485 7.470314 6.720782 7.728315 8.610135 8.739670 1.785689 0.000000 5.085388 4.594589 2.160928 6.905977 8.625989 2.954581 1.118939 2.685870 3.999356 2.189322 4.196981 6.596212 5.247735 7.314035 7.473258 7.781249 8.783396 7.454893 9.130919 9.240933 8.548107 10.032087 9.789447 3.725475 2.740541 0.000000 3.939183 3.249462 2.109458 5.761109 7.543730 2.503923 1.106007 3.403973 2.848026 2.166866 4.621511 5.447237 4.007312 6.179272 6.412117 6.709737 7.756787 6.436724 8.099014 8.192489 7.620970 9.057669 8.865787 3.576367 2.414564 1.778746 0.000000 5.825385 6.318800 2.102257 8.847475 10.181513 3.403855 2.546727 1.105140 4.514926 2.748615 2.161865 7.884099 6.553343 8.931638 8.380445 9.929290 9.728228 9.811682 11.236100 10.504556 11.003535 12.281541 12.192725 3.600466 3.916752 2.646135 3.620274 0.000000 5.154554 5.766716 2.163079 8.055266 9.170261 2.715284 2.949144 1.119305 4.172928 3.901436 2.189724 6.989936 5.832982 8.018903 7.396487 9.158721 8.656576 9.198614 10.367607 9.422546 10.413897 11.452067 11.489175 2.567545 2.983003 2.738090 3.788510 1.781085 0.000000 2.126262 2.408504 2.677893 5.036460 6.345008 2.191140 2.930768 4.117581 1.103020 3.772860 4.695677 4.008016 2.579603 5.047626 4.736927 6.258091 6.123039 6.397550 7.535477 6.759403 7.741299 8.697733 8.804582 3.090882 2.586557 3.816665 2.291902 4.720506 4.666004 0.000000 2.066788 3.735619 2.796797 6.142094 6.892602 2.192309 3.799109 3.830173 1.099996 4.575333 3.787901 4.434463 3.284712 5.767651 4.625530 7.493884 5.995854 7.869169 8.639702 6.958643 9.256448 9.914969 10.205250 2.464512 3.097000 4.684093 3.623833 4.625043 4.467323 1.809275 0.000000 6.354833 6.293373 2.830045 8.860464 10.546246 4.267500 2.206205 2.952861 4.922235 1.105175 3.984137 8.306235 6.851169 9.199932 9.045990 9.800004 10.437542 9.432751 11.194028 11.065412 10.522293 12.114886 11.827702 4.922451 4.665184 2.575701 3.103412 2.174958 3.682980 4.624981 5.116176 0.000000 5.450466 5.345104 2.785119 7.948620 9.632064 3.945499 2.183012 3.624897 4.021403 1.103940 4.447123 7.383798 5.913951 8.277777 8.153275 8.918522 9.549715 8.595860 10.314277 10.160722 9.728633 11.264564 11.018766 4.792072 4.445976 3.106911 2.510130 3.312151 4.512466 3.451175 4.160404 1.785952 0.000000 6.303878 5.621962 3.476990 8.004198 9.950459 4.603777 2.186502 4.158321 5.011534 1.106021 5.380344 7.908189 6.458614 8.575355 8.872263 8.768388 10.229727 8.208729 10.187618 10.655903 9.188699 10.979338 10.547427 5.523775 4.709654 2.507507 2.504369 3.649146 4.718983 4.379700 5.457303 1.784191 1.796028 0.000000 4.589005 6.147986 2.825303 8.485085 9.115395 2.913627 4.279370 2.205831 3.713555 5.021803 1.105524 6.765959 5.753542 8.084100 6.739628 9.795735 7.975393 10.120465 10.916597 9.044748 11.466799 12.170600 12.436445 2.198906 3.804518 4.677644 4.890952 3.099302 2.577909 4.548332 3.372536 4.868305 5.081327 6.080819 0.000000 5.368138 6.678721 2.778097 9.248912 10.153419 3.578393 3.990415 2.181873 4.129372 4.164046 1.103898 7.712568 6.505676 9.008584 7.844299 10.522062 9.165039 10.674627 11.749175 10.196719 11.994498 12.953719 13.081953 3.372485 4.572275 4.588140 4.748155 2.499912 3.106272 4.629429 3.637250 3.821369 4.045515 5.261515 1.787093 0.000000 6.202934 7.460032 3.472968 9.879399 10.703220 4.136886 4.635624 2.188126 5.146065 5.033144 1.106026 8.369970 7.264954 9.619376 8.451618 11.117690 9.695568 11.286072 12.298320 10.713281 12.575004 13.484915 13.627752 3.638158 4.892941 4.833017 5.531092 2.503982 2.506770 5.784652 4.871121 4.499525 5.263012 6.047451 1.783752 1.796396 0.000000 3.764361 1.799640 6.011189 1.037884 3.268020 5.003312 5.748144 7.290851 4.498494 6.884793 8.162206 2.511107 2.388037 2.018006 3.918310 2.095333 4.688639 2.522121 3.412197 4.369077 3.928555 4.542671 4.764178 5.676118 4.323158 5.956720 4.757450 7.951520 7.273346 4.175432 5.453158 7.860284 6.944433 6.970198 7.810054 8.450753 9.129318 0.000000 2.351164 3.976436 5.931323 4.604620 3.925413 4.537032 6.758533 6.811634 3.759606 7.967189 6.785730 2.161458 2.702382 3.452145 1.093112 5.956990 2.184003 6.981257 6.568215 3.422255 8.320906 7.979535 8.770897 4.356257 4.610859 7.258328 6.248390 7.831841 6.887123 4.434230 3.932690 8.627063 7.764854 8.648935 5.918074 7.040786 7.672701 4.615957 0.000000 4.808439 5.853629 8.405999 5.285522 3.424810 6.965571 9.159818 9.230414 6.272307 10.424524 9.185626 3.451546 4.696658 3.906232 2.188294 6.307300 1.092837 7.624065 6.359615 2.186283 8.762104 7.694803 8.803958 6.721292 6.855405 9.553586 8.576660 10.275185 9.170773 6.851495 6.469916 11.115685 10.251374 11.035375 8.246781 9.503394 9.990646 5.770483 2.548688 0.000000 5.812349 3.537053 7.198314 2.604423 4.897310 6.518288 6.486813 8.462908 6.207993 7.396254 9.582418 4.754362 4.511571 3.973845 6.147040 2.185575 6.780316 1.097438 3.449608 6.190276 2.174650 3.910199 3.442554 7.346154 5.722001 6.502481 5.465866 8.903218 8.411115 5.627354 7.211957 8.409318 7.582660 7.136597 9.427532 9.860095 10.507624 2.253922 6.869790 7.873116 0.000000 6.635577 5.429090 9.563852 2.768841 2.225800 8.346188 9.455414 10.718105 7.818488 10.659574 11.438725 4.328063 5.371047 2.887837 5.012560 2.169157 4.639208 3.438661 1.090161 3.348864 3.925726 2.190847 3.457849 8.730588 7.636129 9.555475 8.513359 11.494257 10.537416 7.718311 8.623010 11.610470 10.714937 10.731746 10.877454 11.817176 12.346587 3.786828 6.097006 5.532703 4.342092 0.000000 6.059358 6.152891 9.615499 4.456445 2.075639 8.183494 10.038625 10.588353 7.536853 11.337590 10.856600 3.876953 5.350805 3.319412 3.419503 4.958789 2.188006 6.382898 4.509426 1.096911 7.241645 5.670444 6.947822 8.175022 7.775240 10.300134 9.276825 11.564235 10.436313 7.852393 8.012829 12.156753 11.256595 11.738506 10.029372 11.228586 11.704484 5.308284 4.350050 2.531077 6.955319 3.495065 0.000000 8.283351 6.029568 9.542120 4.578500 6.438190 8.943706 8.679272 10.749272 8.697616 9.458115 11.956148 6.979625 6.951582 5.911368 8.299387 3.449134 8.676206 2.168123 3.931442 7.793131 1.095791 3.435428 2.182709 9.764798 8.087758 8.557928 7.702964 11.098666 10.627468 8.081099 9.699792 10.449287 9.707136 9.004796 11.846853 12.255601 12.840095 4.597943 9.138762 9.749030 2.494749 5.021437 8.314201 0.000000 8.891589 7.310273 11.443701 4.677572 4.739617 10.363024 11.084712 12.613345 9.922910 12.190730 13.502437 6.705558 7.547413 5.249527 7.508123 3.435666 7.138321 3.908987 2.165194 5.805423 3.433462 1.096239 2.177135 10.856592 9.548510 11.066210 10.105440 13.278972 12.389905 9.665062 10.802506 13.173539 12.320400 12.063613 13.043326 13.891944 14.396807 5.518650 8.584343 7.988820 5.006422 2.513827 5.746287 4.345412 0.000000 9.574933 7.559439 11.451262 5.358882 6.395677 10.626218 10.778842 12.642939 10.299358 11.700374 13.741275 7.759917 8.184411 6.408854 8.861862 3.942617 8.837121 3.442382 3.454699 7.660181 2.184280 2.184490 1.095290 11.305225 9.749440 10.665994 9.791400 13.125688 12.444347 9.829309 11.266887 12.693787 11.911468 11.350546 13.475560 14.097250 14.627388 5.836531 9.858065 9.814118 4.348024 4.364634 7.853215 2.520600 2.515252 0.000000 0.3810441 0.1099048 0.0878654 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= 259 259 259 259 259 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17020 NPrTT= 86457 LenC2= 13665 LenP2D= 41615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.22D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 261 261 261 261 261 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1012.65520383512 -1012.80339013603 -0.148186300916 -1012.95990194698 -0.156511810948 -1011.91749626619 1.042405680793 -1012.96043315254 -1.042936886353 -1013.07658336156 -0.116150209019 -1013.07799251612 -0.001409154559 -1013.07824065065 -0.000248134525 -1013.07829284796 -0.000052197310 -1013.07829979085 -0.000006942895 -1013.07831870856 -0.000018917706 -1013.07831883910 -0.000000130544 -1013.07831904202 -0.000000202921 -1013.07831921061 -0.000000168584 -1013.07831922366 -0.000000013050 -1013.07831922411 -0.000000000452 -1013.07831922422 -0.000000000111 -1013.07831922423 -0.000000000008 -1013.07831922 18 1.008715447324e+03 -5.990145818666e+03 2.153132089362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509961. IVT= 250482 IEndB= 250482 NGot= 939524096 MDV= 208640964 LenX= 208640964 LenY= 208564347 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.75132776e-01 1.75507995e-01 1.75136788e-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 45 46 8 8 7 7 7 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 1 1 1 1 1 0.001441311 0.018807630 -0.005806036 0.013359420 -0.068949296 0.010209670 0.005988906 -0.006965956 0.018266336 0.005697197 -0.007570334 0.002979854 -0.000419531 -0.015691118 0.000725943 -0.007343566 0.000542780 -0.004352241 0.001067434 0.005333479 -0.010181175 -0.004324577 -0.003403230 -0.010344952 -0.002702887 0.007333606 -0.000242779 -0.001139747 -0.002622132 -0.002905484 -0.003122983 0.001670267 -0.001024218 0.002710309 0.001277511 0.000303670 -0.005267508 0.050447265 -0.007234298 0.007203949 0.002903876 0.000449948 -0.013757523 -0.001614338 -0.002607717 -0.022071574 0.005136144 -0.004004736 0.008433745 0.011561354 0.000430322 -0.002602259 0.000757450 -0.001189538 0.005281152 0.011603214 -0.006830263 0.001455720 0.004719815 0.000137319 0.000411020 -0.010318676 0.004617307 0.007107520 0.003637242 -0.001728473 0.009539898 -0.005681628 0.003518806 -0.001444033 -0.003067823 -0.004988417 -0.002206935 -0.002340304 -0.001297357 0.000657288 0.000497453 0.004171290 -0.003878251 0.002433088 0.002339952 0.004560224 0.004061786 -0.000064940 0.002949466 -0.001056773 0.003051217 -0.002072598 -0.002581407 0.000860562 -0.004398450 -0.007329947 0.003308587 -0.004630544 -0.001186525 0.003616082 0.001793040 0.002727104 -0.002913809 0.000898510 -0.007452835 -0.000074489 0.003906990 0.004268291 0.002358466 -0.001262328 -0.002152938 -0.003628587 -0.004997712 0.001929941 0.005346036 0.003864184 0.012617337 -0.000060396 0.002139847 -0.001813721 0.000695330 -0.000682413 0.005577872 -0.000800628 -0.005465470 -0.000893318 0.000741120 -0.003169063 -0.001342413 0.001914430 -0.001377356 -0.000964128 -0.000007599 -0.000198485 -0.003768339 0.001962940 0.003372546 0.001638030 -0.001215769 0.004696120 -0.002715353 0.001498715 0.068949296 0.009179075 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1013.09268092669 -1013.09271019060 -0.000029263911 -1013.09271005327 0.000000137331 -1013.09271029145 -0.000000238183 -1013.09271033696 -0.000000045502 -1013.09271034509 -0.000000008130 -1013.09271034535 -0.000000000265 -1013.09271034535 -0.000000000001 -1013.09271034534 0.000000000010 -1013.09271035 9 1.008036415201e+03 -5.967282327883e+03 2.142025884462e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509961. IVT= 250482 IEndB= 250482 NGot= 939524096 MDV= 208640964 LenX= 208640964 LenY= 208564347 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.812699 -18.771094 -14.030724 -14.001504 -13.991256 -10.040078 -9.994008 -9.954905 -9.949185 -9.946828 -9.936598 -9.931911 -9.926549 -9.921902 -9.919593 -9.915177 -9.901190 -9.900729 -9.897851 -9.895608 -9.889048 -9.885652 -9.882893 -1.014913 -0.937410 -0.900535 -0.846243 -0.838979 -0.765069 -0.751794 -0.709999 -0.698042 -0.688239 -0.667948 -0.663118 -0.645794 -0.611946 -0.587513 -0.579457 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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 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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 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 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|45 H 1S|2S|46 H 1S|2S 1.13237 0.85931 0.94678 0.90600 0.98390 1.19002 1.24789 0.16933 0.38363 0.45884 1.13249 0.85922 0.96518 0.87995 1.28566 1.04112 1.05992 0.46135 0.22458 0.41438 1.15937 0.83096 0.82596 0.75283 0.92588 0.89528 1.19262 0.08100 0.04623 0.40034 1.15909 0.83111 0.81861 0.77298 1.01557 0.98525 1.13138 0.19653 0.10701 0.43932 1.15969 0.83036 0.88172 0.74470 1.11565 0.94706 0.88421 0.26029 -0.05285 0.30995 1.17433 0.81422 0.73535 0.62671 0.86685 0.88612 0.88435 0.11639 0.14213 0.12513 1.17436 0.81426 0.73395 0.62164 0.90994 0.78984 0.92136 0.16119 0.02964 0.18089 1.17436 0.81427 0.73451 0.61410 0.83124 0.91642 0.87368 0.08745 0.12839 0.15377 1.17449 0.81402 0.75539 0.61521 0.75377 0.88003 0.92971 0.08423 0.17514 0.12366 1.17426 0.81435 0.72722 0.67457 0.90083 0.89503 0.90860 0.18831 0.17679 0.20839 1.17426 0.81434 0.72727 0.67778 0.89952 0.88714 0.91744 0.19202 0.16451 0.21658 1.17422 0.81394 0.74125 0.48650 0.87645 0.91218 0.85444 -0.04250 -0.09266 0.24472 1.17458 0.81380 0.79981 0.24243 0.84191 0.86819 0.74495 0.03821 0.07576 0.16213 1.17438 0.81397 0.76847 0.32118 0.90395 0.85262 0.79386 0.10223 -0.00047 0.17834 1.17443 0.81398 0.76030 0.55050 0.95898 0.91539 0.72075 0.12905 0.01320 0.20973 1.17440 0.81410 0.76563 0.32098 0.85651 0.90763 0.80377 -0.12030 -0.13644 0.18727 1.17434 0.81419 0.74948 0.51481 0.89962 0.93829 0.79531 -0.07565 0.14847 0.24992 1.17435 0.81410 0.74806 0.55815 0.93035 0.90027 0.79395 0.18658 0.09150 0.25598 1.17436 0.81406 0.75356 0.54265 0.88410 0.97119 0.76904 0.00517 0.19133 0.22762 1.17446 0.81413 0.77379 0.49052 0.95105 0.88430 0.73508 0.16341 0.12026 0.21160 1.17442 0.81415 0.75618 0.51376 0.90598 0.93538 0.76265 -0.03876 0.14149 0.23387 1.17442 0.81412 0.75524 0.53256 0.92889 0.91581 0.75726 0.12551 -0.02562 0.24083 1.17440 0.81419 0.75339 0.52841 0.91801 0.91507 0.77469 0.09384 0.03781 0.24873 0.51648 0.26544 0.51285 0.25145 0.51284 0.29389 0.51665 0.25679 0.51770 0.27402 0.51305 0.29475 0.51093 0.25457 0.51456 0.24329 0.51236 0.28071 0.50916 0.26534 0.50925 0.28133 0.51255 0.27937 0.50904 0.26281 0.50928 0.28164 0.47027 0.15893 0.51131 0.21001 0.51302 0.25265 0.51549 0.25214 0.50596 0.17894 0.51646 0.24237 0.51629 0.26031 0.51626 0.26251 0.51603 0.25812 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 45 46 O O N N N 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 H H H H H -0.278062 -0.323848 -0.110469 -0.456835 -0.080778 -0.371575 -0.337054 -0.328200 -0.305652 -0.668345 -0.670859 0.031453 0.238220 0.091475 -0.246309 0.426451 -0.208784 -0.453286 -0.333088 -0.318594 -0.199131 -0.219018 -0.258556 0.218078 0.235703 0.193278 0.226567 0.208281 0.192199 0.234502 0.242156 0.206929 0.225495 0.209421 0.208081 0.228149 0.209079 0.370798 0.278679 0.234332 0.232377 0.315102 0.241164 0.223395 0.221227 0.225852 0.00000 -1.16270640e+00 3.75075337e-01 1.75529887e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9553 0.9533 0.4462 3.1372 -127.2392 -121.9077 -141.7419 1.4330 -2.1952 -3.2149 3.0571 8.3885 -11.4456 1.4330 -2.1952 -3.2149 81.7045 20.8604 7.7092 60.8924 -10.4750 43.5896 13.9271 -2.0470 1.8234 -3.5456 -11734.7315 -3035.0676 -519.0237 -174.7755 -170.9705 -125.9161 188.9449 -155.6801 294.2476 -2492.9470 -2225.8576 -694.9955 22.3810 -28.3934 -45.7248 0 -1013.0927103 2.794E-9 1.44E-5 2.2728784,6.2366513,-8.5095296,1.0654245,-1.632084,-2.3902036 C01 [X(C18H23N3O2)] -1.1627064 0.3750753 0.1755299 @ -0.000062521 0.000019550 -0.000009483 0.000005291 -0.000026285 0.000006138 0.000004314 -0.000000231 -0.000009895 0.000031738 0.000004469 -0.000006345 0.000000538 -0.000020920 -0.000009627 0.000015618 0.000009318 0.000015301 -0.000002172 0.000017546 0.000000576 0.000005964 -0.000004374 0.000009773 0.000020246 -0.000020881 -0.000014802 -0.000008659 0.000000644 -0.000008694 0.000006422 0.000001330 -0.000008411 -0.000033333 -0.000036955 -0.000005766 0.000080409 0.000034093 0.000012335 0.000018207 0.000003626 0.000038356 -0.000016830 0.000011924 0.000008742 -0.000041438 0.000027178 -0.000018488 0.000006185 -0.000005550 -0.000003613 0.000005391 -0.000016856 0.000016862 0.000026612 0.000002059 0.000001192 -0.000013699 0.000010958 0.000002855 -0.000005538 -0.000004086 -0.000013880 -0.000005120 -0.000004483 -0.000007447 0.000009912 0.000001251 0.000006572 0.000000845 -0.000000044 -0.000001487 -0.000013083 -0.000001258 -0.000002749 -0.000003665 -0.000001875 -0.000011785 0.000007665 -0.000004789 -0.000000138 0.000000082 -0.000009878 -0.000006349 -0.000001624 -0.000001857 -0.000007901 -0.000001898 0.000013488 -0.000003168 -0.000007437 0.000005231 0.000003810 0.000000828 0.000000640 -0.000002325 0.000004166 0.000004050 0.000004595 -0.000000163 -0.000005466 -0.000003579 -0.000006374 -0.000002047 0.000004517 0.000000836 -0.000002091 0.000006843 -0.000001877 -0.000000577 0.000003835 -0.000016484 -0.000003184 -0.000000847 0.000001911 0.000000455 0.000002422 -0.000002901 0.000002633 0.000010147 -0.000001833 -0.000000044 -0.000005278 -0.000007392 0.000005421 0.000004879 0.000001741 -0.000004557 0.000006402 -0.000001575 0.000000701 -0.000002351 -0.000000384 0.000001004 0.000001473 0.000001077 0.000000719 -0.000003217 290.21149999999983 AuxInfo=1/0/N:10,11,7,8,23,21,22,17,18,19,15,20,6,9,16,12,14,13,5,4,3,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.2,22.1/rA:46OO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s1s6;s7;s8;;s1s2s12;s4s5s12;s12;s4;s15;s16;s16;s5s17;s18;s19;s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s4;s15;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000211623 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H23N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.21149999999983 0 1 AuxInfo=1/0/N:10,11,7,8,23,21,22,17,18,19,15,20,6,9,16,12,14,13,5,4,3,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.2,22.1/rA:46OO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s1s6;s7;s8;;s1s2s12;s4s5s12;s12;s4;s15;s16;s16;s5s17;s18;s19;s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s4;s15;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21527.inp" -scrdir="/scratch/" chk=000211623-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000211623 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 16 16 14 14 14 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 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 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 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 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| 0.000297 0.000054 0.075480 0.025482 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.464875e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1804.1273249513 276 644 276 84 84 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 46 46 46 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 0 0 290.21149999999983 AuxInfo=1/0/N:10,11,7,8,23,21,22,17,18,19,15,20,6,9,16,12,14,13,5,4,3,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.2,22.1/rA:46OO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s1s6;s7;s8;;s1s2s12;s4s5s12;s12;s4;s15;s16;s16;s5s17;s18;s19;s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s4;s15;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329060 0.000000 3.787643 4.303413 0.000000 4.283732 2.688347 6.894402 0.000000 4.860696 4.345231 8.195698 2.381800 0.000000 2.501114 3.329366 1.481157 5.778017 6.847690 0.000000 4.476680 4.195180 1.490516 6.725322 8.393936 2.472182 0.000000 4.914289 5.641953 1.486249 8.128545 9.295054 2.489789 2.492001 0.000000 1.495765 2.740421 2.459578 5.245465 6.221614 1.541019 3.217127 3.707465 0.000000 5.638238 5.351215 2.527405 7.899699 9.662276 3.792379 1.540213 3.192243 4.248345 0.000000 5.186151 6.454253 2.522329 8.927611 9.794647 3.161329 3.821486 1.540390 4.067873 4.318436 0.000000 2.394489 2.439148 5.855434 2.449900 2.467155 4.502025 6.217317 6.983267 3.772265 7.471620 7.415278 0.000000 1.390988 1.274683 4.487485 2.904900 3.815984 3.237971 4.785646 5.718665 2.455215 6.003503 6.262277 1.474196 0.000000 3.756160 2.970373 6.927666 1.379382 1.377452 5.638534 7.053542 8.090596 5.007856 8.299491 8.677457 1.456796 2.556561 0.000000 2.746761 3.699399 6.415535 3.722577 2.832457 4.994030 7.048817 7.389960 4.241876 8.303211 7.548930 1.417269 2.511317 2.463577 0.000000 5.686987 3.894698 8.051714 1.419932 3.001502 7.025428 7.703310 9.280667 6.567922 8.813919 10.184788 3.828678 4.299867 2.552004 5.010094 0.000000 4.153080 4.886211 7.793160 4.193708 2.449397 6.352195 8.413170 8.718653 5.647857 9.689458 8.838628 2.450675 3.801407 2.814329 1.406474 5.243283 0.000000 6.280027 4.147840 8.055425 2.410679 4.401812 7.241727 7.450444 9.301769 6.885076 8.426711 10.363012 4.820091 4.909740 3.754289 6.131318 1.425429 6.542108 0.000000 6.730970 5.182279 9.348655 2.520328 2.942165 8.239364 9.074675 10.539284 7.762523 10.218227 11.382439 4.593552 5.382474 3.150720 5.522300 1.422082 5.387912 2.456348 0.000000 4.982996 5.084644 8.537563 3.611547 1.354982 7.116308 8.954077 9.541207 6.452710 10.244490 9.840004 2.780645 4.254741 2.351583 2.414561 4.354910 1.416336 5.747858 4.213910 0.000000 7.687928 5.538328 9.330263 3.717355 5.406503 8.580361 8.619647 10.551541 8.268061 9.521031 11.673308 6.162167 6.316543 4.990521 7.425660 2.460606 7.702704 1.407905 2.835683 6.758743 0.000000 8.057028 6.342238 10.458862 3.783155 4.307254 9.430995 10.046100 11.649323 9.006048 11.126158 12.580970 5.985860 6.686223 4.553362 6.933863 2.447727 6.756066 2.812761 1.411850 5.521143 2.438014 0.000000 8.489430 6.508117 10.467630 4.263866 5.379186 9.598171 9.861382 11.671438 9.244481 10.830382 12.729580 6.666592 7.098493 5.325184 7.783131 2.847331 7.805873 2.449062 2.463418 6.673981 1.415315 1.413487 0.000000 2.779120 4.103247 2.126464 6.330117 7.069792 1.104082 3.379904 2.522958 2.168798 4.636168 2.765299 4.756716 3.722390 5.987849 4.961565 7.623046 6.250185 7.981438 8.739201 7.152236 9.331294 9.982301 10.262263 0.000000 2.689754 2.844984 2.165731 5.093226 6.312614 1.114073 2.597256 3.093288 2.181057 4.103008 4.028799 4.152727 2.953045 5.090489 4.844488 6.255138 6.137639 6.424485 7.470314 6.720782 7.728315 8.610135 8.739670 1.785689 0.000000 5.085388 4.594589 2.160928 6.905977 8.625989 2.954581 1.118939 2.685870 3.999356 2.189322 4.196981 6.596212 5.247736 7.314035 7.473258 7.781249 8.783396 7.454893 9.130919 9.240933 8.548107 10.032087 9.789447 3.725475 2.740542 0.000000 3.939183 3.249461 2.109458 5.761109 7.543729 2.503922 1.106007 3.403973 2.848025 2.166867 4.621511 5.447237 4.007312 6.179272 6.412117 6.709737 7.756787 6.436724 8.099013 8.192489 7.620970 9.057668 8.865787 3.576367 2.414564 1.778746 0.000000 5.825385 6.318799 2.102256 8.847475 10.181513 3.403854 2.546727 1.105139 4.514926 2.748615 2.161864 7.884099 6.553342 8.931637 8.380444 9.929290 9.728228 9.811681 11.236100 10.504555 11.003535 12.281540 12.192724 3.600466 3.916751 2.646135 3.620274 0.000000 5.154554 5.766716 2.163078 8.055266 9.170261 2.715283 2.949144 1.119305 4.172928 3.901435 2.189723 6.989936 5.832981 8.018903 7.396487 9.158721 8.656576 9.198613 10.367606 9.422546 10.413897 11.452067 11.489175 2.567545 2.983003 2.738090 3.788510 1.781084 0.000000 2.126262 2.408503 2.677893 5.036460 6.345007 2.191140 2.930769 4.117582 1.103020 3.772861 4.695677 4.008015 2.579602 5.047625 4.736927 6.258090 6.123039 6.397549 7.535476 6.759403 7.741299 8.697733 8.804582 3.090882 2.586557 3.816665 2.291902 4.720507 4.666003 0.000000 2.066788 3.735619 2.796797 6.142094 6.892602 2.192309 3.799109 3.830173 1.099995 4.575332 3.787901 4.434464 3.284712 5.767651 4.625530 7.493884 5.995854 7.869168 8.639702 6.958643 9.256448 9.914969 10.205250 2.464512 3.097000 4.684093 3.623832 4.625043 4.467322 1.809275 0.000000 6.354833 6.293372 2.830044 8.860464 10.546245 4.267499 2.206205 2.952861 4.922234 1.105174 3.984137 8.306234 6.851168 9.199932 9.045989 9.800003 10.437542 9.432750 11.194027 11.065412 10.522292 12.114885 11.827701 4.922451 4.665184 2.575701 3.103412 2.174958 3.682979 4.624981 5.116176 0.000000 5.450466 5.345104 2.785119 7.948620 9.632064 3.945499 2.183012 3.624897 4.021403 1.103940 4.447123 7.383798 5.913951 8.277777 8.153275 8.918522 9.549715 8.595860 10.314277 10.160723 9.728633 11.264565 11.018766 4.792072 4.445976 3.106912 2.510130 3.312152 4.512466 3.451175 4.160404 1.785952 0.000000 6.303879 5.621962 3.476990 8.004199 9.950460 4.603777 2.186503 4.158321 5.011534 1.106022 5.380344 7.908190 6.458615 8.575356 8.872264 8.768389 10.229728 8.208730 10.187618 10.655904 9.188699 10.979339 10.547427 5.523776 4.709655 2.507508 2.504370 3.649146 4.718983 4.379701 5.457303 1.784191 1.796028 0.000000 4.589005 6.147986 2.825303 8.485085 9.115395 2.913627 4.279370 2.205832 3.713555 5.021803 1.105524 6.765959 5.753542 8.084100 6.739628 9.795735 7.975393 10.120465 10.916597 9.044748 11.466799 12.170600 12.436445 2.198906 3.804518 4.677644 4.890952 3.099302 2.577909 4.548331 3.372535 4.868304 5.081326 6.080819 0.000000 5.368138 6.678721 2.778097 9.248913 10.153419 3.578393 3.990415 2.181874 4.129372 4.164046 1.103899 7.712568 6.505675 9.008584 7.844299 10.522062 9.165039 10.674627 11.749175 10.196720 11.994498 12.953720 13.081953 3.372485 4.572275 4.588140 4.748155 2.499912 3.106272 4.629429 3.637250 3.821368 4.045514 5.261515 1.787093 0.000000 6.202935 7.460033 3.472969 9.879400 10.703220 4.136887 4.635625 2.188127 5.146066 5.033144 1.106027 8.369971 7.264954 9.619377 8.451618 11.117691 9.695568 11.286072 12.298320 10.713282 12.575005 13.484915 13.627752 3.638158 4.892941 4.833018 5.531092 2.503982 2.506770 5.784653 4.871122 4.499526 5.263012 6.047452 1.783752 1.796396 0.000000 3.764361 1.799641 6.011189 1.037884 3.268020 5.003313 5.748144 7.290851 4.498495 6.884793 8.162206 2.511107 2.388037 2.018006 3.918311 2.095333 4.688639 2.522121 3.412196 4.369077 3.928555 4.542671 4.764178 5.676119 4.323158 5.956720 4.757450 7.951520 7.273346 4.175432 5.453158 7.860284 6.944433 6.970199 7.810054 8.450753 9.129319 0.000000 2.351163 3.976435 5.931323 4.604621 3.925413 4.537033 6.758533 6.811634 3.759606 7.967189 6.785730 2.161459 2.702382 3.452145 1.093112 5.956991 2.184003 6.981257 6.568215 3.422256 8.320907 7.979535 8.770897 4.356257 4.610859 7.258328 6.248390 7.831841 6.887123 4.434229 3.932690 8.627063 7.764854 8.648936 5.918074 7.040786 7.672701 4.615957 0.000000 4.808438 5.853628 8.405998 5.285522 3.424810 6.965571 9.159818 9.230414 6.272308 10.424524 9.185626 3.451545 4.696657 3.906232 2.188294 6.307300 1.092836 7.624064 6.359614 2.186283 8.762103 7.694803 8.803957 6.721292 6.855405 9.553586 8.576659 10.275185 9.170772 6.851494 6.469916 11.115684 10.251374 11.035375 8.246781 9.503394 9.990647 5.770483 2.548688 0.000000 5.812349 3.537054 7.198314 2.604423 4.897310 6.518289 6.486813 8.462908 6.207994 7.396255 9.582418 4.754362 4.511572 3.973846 6.147041 2.185575 6.780317 1.097438 3.449608 6.190277 2.174649 3.910199 3.442553 7.346155 5.722001 6.502481 5.465866 8.903218 8.411116 5.627355 7.211957 8.409318 7.582660 7.136598 9.427533 9.860095 10.507625 2.253922 6.869791 7.873116 0.000000 6.635577 5.429089 9.563852 2.768840 2.225800 8.346187 9.455413 10.718104 7.818488 10.659574 11.438724 4.328062 5.371047 2.887836 5.012560 2.169157 4.639208 3.438660 1.090161 3.348864 3.925727 2.190848 3.457849 8.730588 7.636128 9.555475 8.513358 11.494256 10.537415 7.718310 8.623010 11.610469 10.714937 10.731746 10.877454 11.817176 12.346587 3.786827 6.097005 5.532702 4.342092 0.000000 6.059358 6.152891 9.615499 4.456445 2.075639 8.183494 10.038625 10.588353 7.536853 11.337590 10.856600 3.876954 5.350805 3.319412 3.419504 4.958789 2.188006 6.382897 4.509426 1.096911 7.241646 5.670444 6.947822 8.175023 7.775240 10.300134 9.276824 11.564235 10.436313 7.852393 8.012829 12.156752 11.256595 11.738507 10.029372 11.228586 11.704485 5.308284 4.350051 2.531077 6.955319 3.495065 0.000000 8.283352 6.029569 9.542120 4.578500 6.438190 8.943706 8.679272 10.749272 8.697616 9.458115 11.956148 6.979625 6.951583 5.911369 8.299388 3.449135 8.676206 2.168124 3.931443 7.793131 1.095791 3.435428 2.182709 9.764798 8.087759 8.557928 7.702964 11.098666 10.627468 8.081099 9.699792 10.449286 9.707136 9.004797 11.846853 12.255601 12.840096 4.597943 9.138763 9.749030 2.494749 5.021437 8.314201 0.000000 8.891589 7.310274 11.443701 4.677572 4.739618 10.363024 11.084712 12.613345 9.922911 12.190731 13.502437 6.705558 7.547414 5.249528 7.508124 3.435667 7.138321 3.908987 2.165194 5.805423 3.433463 1.096239 2.177135 10.856593 9.548510 11.066211 10.105439 13.278972 12.389906 9.665062 10.802506 13.173539 12.320401 12.063614 13.043327 13.891944 14.396808 5.518651 8.584344 7.988820 5.006422 2.513828 5.746287 4.345412 0.000000 9.574933 7.559439 11.451262 5.358881 6.395677 10.626218 10.778842 12.642939 10.299358 11.700374 13.741275 7.759917 8.184411 6.408854 8.861863 3.942617 8.837121 3.442382 3.454699 7.660181 2.184280 2.184490 1.095290 11.305225 9.749440 10.665994 9.791399 13.125687 12.444347 9.829309 11.266887 12.693787 11.911467 11.350546 13.475560 14.097250 14.627389 5.836531 9.858066 9.814118 4.348024 4.364634 7.853215 2.520600 2.515252 0.000000 C18H23N3O2 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 0 0 290.21149999999983 AuxInfo=1/0/N:10,11,7,8,23,21,22,17,18,19,15,20,6,9,16,12,14,13,5,4,3,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.2,22.1/rA:46OO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s1s6;s7;s8;;s1s2s12;s4s5s12;s12;s4;s15;s16;s16;s5s17;s18;s19;s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s4;s15;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3810440 0.1099048 0.0878654 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= 17020 NPrTT= 86457 LenC2= 13665 LenP2D= 41615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.22D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 261 261 261 261 261 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1012.67939361739 -1012.81928107678 -0.139887459387 -1012.93884568419 -0.119564607411 -1011.99730792467 0.941537759515 -1013.00015812891 -1.002850204234 -1013.08511818334 -0.084960054428 -1013.09189184203 -0.006773658693 -1013.09248550055 -0.000593658520 -1013.09255455560 -0.000069055051 -1013.09256617822 -0.000011622615 -1013.09266880474 -0.000102626522 -1013.09266819748 0.000000607259 -1013.09266921531 -0.000001017828 -1013.09266924453 -0.000000029225 -1013.09266929239 -0.000000047860 -1013.09266929364 -0.000000001246 -1013.09266929371 -0.000000000076 -1013.09266929373 -0.000000000015 -1013.09266929 18 1.008036518442e+03 -5.967282571528e+03 2.142026058841e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510421. IVT= 250942 IEndB= 250942 NGot= 939524096 MDV= 208640504 LenX= 208640504 LenY= 208563887 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= 38226 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741273069. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 7.64D+02 1.77D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 2.10D+02 3.24D+00. 138 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 7.91D-01 8.34D-02. 138 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 2.91D-04 1.53D-03. 85 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 4.69D-08 1.99D-05. 12 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 4.83D-12 2.30D-07. 2 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 1.34D-15 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 651 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.740 -31.974 294.346 17.450 5.015 123.009 557.120 -53.862 577.226 49.778 13.352 197.090 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4305.400S 2017-11-19T11:32:50.000+01:00 -18.81269 -18.77109 -14.03072 -14.00150 -13.99129 -10.04007 -9.99400 -9.95490 -9.94918 -9.94683 -9.93660 -9.93191 -9.92655 -9.92190 -9.91959 -9.91518 -9.90119 -9.90073 -9.89785 -9.89561 -9.88905 -9.88564 -9.88289 -1.01491 -0.93741 -0.90053 -0.84624 -0.83899 -0.76507 -0.75179 -0.71000 -0.69804 -0.68824 -0.66795 -0.66312 -0.64579 -0.61194 -0.58751 -0.57945 -0.56128 -0.54747 -0.53370 -0.51910 -0.51011 -0.48576 -0.47882 -0.47531 -0.44554 -0.43881 -0.43703 -0.42586 -0.41956 -0.41207 -0.40713 -0.39904 -0.39413 -0.38470 -0.38205 -0.38015 -0.37585 -0.36745 -0.36128 -0.35646 -0.35380 -0.34147 -0.33913 -0.33457 -0.32369 -0.31650 -0.31372 -0.31245 -0.30572 -0.29501 -0.29487 -0.29235 -0.29136 -0.26633 -0.26178 -0.24390 -0.23780 -0.21839 -0.21163 -0.17910 -0.16482 -0.09787 -0.05585 -0.02970 -0.01008 -0.00535 0.04029 0.07999 0.08282 0.08570 0.09567 0.09640 0.10011 0.10847 0.11248 0.11568 0.11590 0.11960 0.12410 0.12714 0.13580 0.13878 0.14141 0.14517 0.14715 0.15112 0.16065 0.16326 0.16886 0.17264 0.17582 0.17887 0.18232 0.18410 0.18861 0.19271 0.19853 0.20039 0.20807 0.21107 0.21316 0.22226 0.22917 0.23321 0.24166 0.24370 0.25117 0.26201 0.26490 0.26975 0.27596 0.27789 0.28300 0.28409 0.29487 0.29888 0.30179 0.30287 0.30643 0.31200 0.31694 0.32631 0.33160 0.33606 0.33935 0.34273 0.34673 0.35721 0.36147 0.36476 0.36984 0.37572 0.38060 0.38346 0.38663 0.38884 0.39809 0.40075 0.40322 0.40579 0.40584 0.41140 0.41815 0.42398 0.42649 0.43438 0.44289 0.44812 0.45137 0.45626 0.46847 0.47283 0.47564 0.49207 0.49435 0.50209 0.51538 0.54234 0.55068 0.55277 0.56487 0.58403 0.59793 0.61611 0.61677 0.63099 0.63158 0.65004 0.66531 0.66656 0.68546 0.71624 0.71873 0.73778 0.75110 0.76497 0.79124 0.79905 0.81070 0.84946 0.85724 0.87848 0.88677 0.89287 0.89747 0.90298 0.91181 0.92495 0.92902 0.93939 0.94868 0.96050 0.96438 0.97138 1.00005 1.00722 1.01152 1.02875 1.04215 1.05207 1.05855 1.07292 1.07411 1.08672 1.09721 1.10694 1.12205 1.12771 1.13307 1.14066 1.17185 1.18052 1.18464 1.20369 1.21821 1.24365 1.25161 1.29279 1.29704 1.33918 1.36294 1.36715 1.37655 1.41498 1.45795 1.49905 1.51422 1.56214 1.71645 1.77327 22.27466 22.34595 22.46519 22.48597 22.52171 22.55298 22.55362 22.56707 22.57229 22.60294 22.62068 22.63881 22.64271 22.64693 22.66821 22.68764 22.72748 22.78140 31.51544 31.53472 31.56791 41.51786 41.55290 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 45 46 O O N N N 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 H H H H H -0.278132 -0.323949 -0.110528 -0.457017 -0.080972 -0.371466 -0.337085 -0.328251 -0.305655 -0.668273 -0.670698 0.031384 0.238457 0.091860 -0.246387 0.426521 -0.208835 -0.453320 -0.333085 -0.318470 -0.199192 -0.218982 -0.258572 0.218039 0.235693 0.193241 0.226574 0.208284 0.192219 0.234492 0.242160 0.206911 0.225480 0.209408 0.208051 0.228108 0.209041 0.370804 0.278671 0.234343 0.232377 0.315113 0.241162 0.223418 0.221207 0.225855 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 O O N N N C C C C C C C C C C C C C C C C C C -0.278132 -0.323949 -0.110528 -0.086212 -0.080972 0.082265 0.082729 0.072251 0.170996 -0.026474 -0.025497 0.031384 0.238457 0.091860 0.032284 0.426521 0.025508 -0.220943 -0.017972 -0.077309 0.024225 0.002225 -0.032716 0.00000 -1.14331915e+00 3.78192024e-01 2.70115526e-01 3.33739730e+02 -3.19735453e+01 2.94346382e+02 1.74498565e+01 5.01452678e+00 1.23009108e+02 -7.2457 -3.4104 -0.0006 -0.0005 -0.0003 0.7042 12.7189 21.0334 27.5670 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1166 20.9759 27.5571 43.8331 49.8405 59.4425 70.8514 81.3986 92.5354 103.7987 129.1615 147.7814 181.6625 198.9728 217.0767 221.1972 256.7050 270.2466 285.2565 289.9000 299.4146 323.8874 377.3132 388.7952 409.5771 412.3847 437.9543 451.9914 478.6363 507.2773 519.7963 530.3986 574.1960 615.1566 645.6703 679.0484 689.9710 698.7046 744.8823 758.5553 763.7664 768.7053 794.5134 795.0551 805.7345 806.6123 810.9266 841.2401 878.8828 888.0902 913.1048 920.0259 923.8369 953.7774 974.9023 983.1333 984.6119 988.8547 1004.2692 1016.3286 1026.7403 1052.4527 1059.5131 1067.4206 1076.3001 1079.0796 1085.8700 1086.0757 1124.7110 1125.1861 1169.3426 1179.5347 1184.9268 1188.1976 1208.1598 1238.8020 1247.6503 1268.7315 1279.7606 1290.1628 1297.4978 1319.3142 1325.3823 1337.8193 1355.1481 1362.2947 1368.5663 1379.3747 1383.6391 1388.9899 1389.7592 1411.7063 1432.5635 1442.8072 1449.8247 1462.5293 1464.4085 1472.1300 1480.7088 1482.8339 1484.8391 1488.2329 1491.7703 1507.5110 1557.2948 1578.7800 1596.6390 1616.0328 1642.1274 2861.6249 2870.6754 2918.5888 2981.0397 2983.4859 3027.4495 3034.0833 3043.3388 3055.4412 3073.5162 3076.1547 3090.5006 3091.2875 3115.8474 3123.0959 3128.2878 3130.7316 3141.5373 3162.5673 3166.1131 3186.2634 3197.0725 3254.2358 4.1870 3.4060 4.5814 4.1632 3.7444 4.2635 2.5735 2.2543 4.6144 4.2548 5.9196 2.1090 2.2739 3.2214 2.0360 2.2644 2.7317 2.0212 4.7110 3.5019 2.3767 3.6405 4.5609 3.5880 2.9758 4.1014 4.6448 2.9338 4.0571 3.0593 4.5110 3.0278 7.3980 6.4400 6.5548 5.4979 6.3433 2.0353 2.5810 2.6288 2.0387 2.1326 1.1427 1.2781 2.4261 1.7692 2.3255 1.2965 6.5598 1.1809 2.6980 3.3601 1.4299 1.4149 1.3400 1.3677 6.2051 2.2420 1.3011 5.4816 2.1929 2.9681 2.2553 1.9593 2.6360 2.0386 2.0933 1.5672 1.9651 1.7479 1.0615 1.6563 1.3190 1.4347 2.2454 2.7800 1.4419 2.2557 1.1671 1.2074 1.2103 1.4246 1.4703 3.4824 2.2052 1.3649 1.3422 2.5450 1.6779 1.2409 1.2508 3.0660 2.2089 2.0035 1.3996 1.0526 1.0573 1.0538 1.0513 2.1468 1.1283 1.0702 1.0790 4.5490 7.2315 4.8918 6.7680 6.3429 1.8150 1.0719 1.0713 1.0696 1.0359 1.0357 1.0882 1.0879 1.0612 1.0882 1.0983 1.0982 1.1003 1.1003 1.0873 1.0903 1.0873 1.1084 1.0939 1.1001 1.0901 1.0990 1.0946 1.0802 0.0004 0.0009 0.0020 0.0047 0.0055 0.0089 0.0076 0.0088 0.0233 0.0270 0.0582 0.0271 0.0442 0.0751 0.0565 0.0653 0.1061 0.0870 0.2259 0.1734 0.1255 0.2250 0.3826 0.3196 0.2941 0.4110 0.5249 0.3531 0.5476 0.4638 0.7181 0.5019 1.4371 1.4358 1.6100 1.4937 1.7792 0.5854 0.8437 0.8912 0.7007 0.7425 0.4250 0.4760 0.9280 0.6782 0.9010 0.5406 2.9854 0.5487 1.3254 1.6757 0.7190 0.7584 0.7504 0.7789 3.5443 1.2917 0.7732 3.3360 1.3620 1.9370 1.4916 1.3153 1.7991 1.3986 1.4542 1.0891 1.4646 1.3038 0.8552 1.3578 1.0912 1.1934 1.9311 2.5137 1.3224 2.1393 1.1262 1.1841 1.2005 1.4610 1.5218 3.6722 2.3861 1.4924 1.4812 2.8530 1.8926 1.4106 1.4234 3.6001 2.6708 2.4573 1.7333 1.3265 1.3359 1.3455 1.3580 2.7811 1.4656 1.3965 1.4147 6.0909 10.3328 7.1839 10.1653 9.7598 2.8837 5.1718 5.2017 5.3682 5.4239 5.4317 5.8767 5.9007 5.7908 5.9855 6.1131 6.1228 6.1921 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47.5265 9.6430 24.5302 2.1222 14.6263 32.3553 35.9978 6.6046 12.4735 13.2072 181.2013 8 8 7 7 7 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 1 1 1 1 1 0.01 -0.09 0.01 0.04 -0.07 0.05 -0.07 0.02 0.00 0.04 -0.01 0.02 0.00 0.00 0.03 -0.03 -0.03 0.00 -0.14 -0.01 0.08 -0.10 0.13 -0.07 0.02 -0.10 0.00 -0.15 0.00 0.08 -0.01 0.16 -0.17 0.00 -0.05 0.04 0.02 -0.07 0.04 0.01 -0.02 0.03 -0.03 -0.05 0.05 0.06 0.01 -0.01 -0.04 -0.03 0.05 0.09 0.01 -0.02 0.06 0.04 -0.04 -0.03 0.00 0.04 0.12 0.03 -0.06 0.08 0.06 -0.07 0.11 0.06 -0.08 0.00 0.00 -0.03 -0.07 -0.05 0.03 -0.22 0.03 0.11 -0.13 -0.09 0.13 -0.15 0.17 -0.07 -0.16 0.16 -0.06 0.04 -0.12 0.05 0.04 -0.12 -0.05 -0.17 0.08 0.02 -0.07 -0.05 0.05 -0.21 -0.03 0.15 0.05 0.13 -0.19 0.04 0.14 -0.19 -0.03 0.25 -0.22 0.05 -0.03 0.03 -0.04 -0.07 0.06 -0.07 -0.03 0.06 0.10 -0.01 0.00 0.03 0.04 -0.03 -0.04 0.01 0.04 0.14 0.03 -0.06 0.07 0.09 -0.09 0.13 0.08 -0.11 0.00 0.04 -0.01 -0.02 0.02 0.03 0.03 0.01 0.00 -0.02 0.00 0.01 0.00 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