Gaussian 09 GINC-KIMIK2074 CBGUSER 000296516 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 267.15180319999985 0 1 AuxInfo=1/0/N:13,14,20,9,10,15,11,19,17,12,18,16,1,8,7,5,6,4,2,3/E:(1,2)(4,5)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,15.2,18.1,19.1,20.1/rA:37FO1O1O1NNN2NCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s6;s2s5s11;s9;s10;s6;s3s6s7;s1s15;s7s8s17;s4s8;s19;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s8;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7630.inp" -scrdir="/scratch/" chk=000296516.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000296516 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 19 16 16 16 14 14 14 14 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 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 17 19 20 20 20 17 12 16 19 9 10 12 11 15 16 16 18 18 19 34 13 21 22 14 23 24 12 25 26 27 28 29 30 31 32 17 33 18 20 35 36 37 1.3347 1.2267 1.21 1.1989 1.4926 1.4866 1.3819 1.4799 1.3823 1.4832 1.3908 1.3419 1.4036 1.4493 1.0248 1.5264 1.1115 1.1187 1.527 1.114 1.1207 1.5372 1.1159 1.1197 1.0988 1.0956 1.0963 1.0961 1.0964 1.0978 1.3755 1.1055 1.4515 1.5016 1.1046 1.0984 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 11 11 15 16 18 18 19 5 5 5 13 13 21 5 5 5 14 14 23 6 6 6 12 12 25 2 2 5 9 9 9 27 27 28 10 10 10 30 30 31 6 6 17 3 3 6 1 1 15 7 7 8 4 4 8 19 19 19 35 35 36 5 5 5 6 6 6 7 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 10 12 12 15 16 16 18 19 34 34 13 21 22 21 22 22 14 23 24 23 24 24 12 25 26 25 26 26 5 11 11 27 28 29 28 29 29 30 31 32 31 32 32 17 33 33 6 7 7 15 18 18 8 17 17 8 20 20 35 36 37 36 37 37 117.0746 118.7052 124.2124 119.2716 119.1203 121.5543 122.4355 125.7061 116.3338 117.9597 111.4693 108.724 108.5099 110.9011 109.8314 107.2814 111.4713 108.7515 110.1457 110.3127 110.434 105.5459 109.3486 110.7198 108.9317 108.2446 113.3107 106.2561 121.665 119.1465 119.1881 111.2384 112.4088 110.8497 107.212 107.2324 107.6576 112.2161 112.0435 110.5921 107.0131 107.2349 107.4784 118.5446 118.7149 122.7355 116.6331 126.908 116.4565 118.681 120.5776 120.7411 119.6852 120.1058 120.179 122.6431 125.7293 111.5829 109.6523 112.8133 112.6739 106.6372 106.6555 108.0537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 15 15 15 16 16 16 11 11 16 16 11 11 15 15 18 18 16 16 19 19 34 34 18 18 34 34 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 25 25 26 26 6 6 33 33 1 1 15 15 4 4 4 8 8 8 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 17 17 17 17 19 19 19 19 19 19 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 17 17 17 17 18 18 18 18 20 20 20 20 20 20 13 21 22 13 21 22 14 23 24 14 23 24 2 11 2 11 12 25 26 12 25 26 17 33 17 33 3 7 3 7 3 6 8 17 7 17 7 17 4 20 4 20 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 2 5 2 5 2 5 1 18 1 18 7 8 7 8 35 36 37 35 36 37 -81.4258 41.1275 157.5029 97.6044 -139.8423 -23.4668 -88.8695 32.9652 148.1804 92.159 -146.0062 -30.7911 0.0095 179.7804 178.9653 -1.2638 67.0016 -52.1805 -168.6772 -110.3718 130.4461 13.9494 178.9459 -1.8491 -3.7469 175.4581 1.9114 -178.6047 -175.3998 4.0841 178.4676 -0.9554 179.7262 -2.2643 -17.6266 164.3654 162.6069 -15.4012 -16.6121 165.695 163.151 -14.5419 -60.6141 59.6284 -179.8315 178.0917 -61.6659 58.8743 59.6829 179.9254 -59.5345 -58.7727 61.6485 -178.4651 -179.6993 -59.2781 60.6083 64.0125 -175.5663 -55.6799 -77.6793 102.5439 43.0231 -136.7536 160.6031 -19.1736 -179.3951 0.4074 1.4338 -178.7638 -177.5407 0.4589 2.6607 -179.3397 5.5227 -113.1649 124.1446 -176.8705 64.4419 -58.2485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 222 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 37 37 37 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= 11935 NPrTT= 61197 LenC2= 10187 LenP2D= 32267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.68D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00312 0.00415 0.00421 0.00468 0.00624 0.00749 0.00764 0.00902 0.01053 0.01105 0.01132 0.01357 0.01799 0.01919 0.01941 0.02182 0.02216 0.02764 0.03544 0.03733 0.04127 0.04168 0.05317 0.05453 0.05487 0.05547 0.05637 0.05706 0.05869 0.06090 0.06769 0.07235 0.07510 0.09337 0.09486 0.09901 0.12677 0.12809 0.13219 0.15392 0.15757 0.15994 0.16000 0.16000 0.16004 0.16015 0.16021 0.16042 0.16352 0.16414 0.20126 0.21920 0.22117 0.22156 0.22866 0.23871 0.24688 0.24952 0.24985 0.24991 0.25000 0.25091 0.25203 0.25403 0.26520 0.27952 0.28716 0.29635 0.29744 0.31459 0.31712 0.31857 0.32034 0.32144 0.32408 0.32576 0.32788 0.33117 0.33215 0.33430 0.33768 0.33784 0.33879 0.33901 0.33957 0.34090 0.34124 0.34177 0.34444 0.35372 0.36525 0.38068 0.40073 0.43578 0.44175 0.45572 0.47285 0.48923 0.50725 0.53415 0.56372 0.84354 0.96379 1.03906 RFO step: Lambda=-1.32783680D-06. 1 2 3 0.00200785 0.00000414 0.00000000 0.00000151 0.00000100 0.00000100 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.67595 2.41816 2.38847 2.36092 2.81192 2.81319 2.59951 2.79897 2.60660 2.76764 2.63327 2.52573 2.64598 2.69647 1.93712 2.91579 2.08954 2.08432 2.91661 2.09001 2.08552 2.92068 2.08546 2.07473 2.08435 2.08868 2.08869 2.08847 2.08864 2.08811 2.59852 2.06477 2.72780 2.89264 2.07688 2.09028 2.08985 2.04463 2.05333 2.18459 2.09513 2.06364 2.12156 2.11938 2.26987 1.99225 2.02107 1.96071 1.87894 1.88021 1.93346 1.91443 1.89403 1.96963 1.86388 1.91737 1.91516 1.93728 1.85562 1.93209 1.89863 1.86240 1.85383 2.00060 1.91493 2.14780 2.05293 2.08242 1.92296 1.94638 1.92206 1.89555 1.88982 1.88570 1.94082 1.94697 1.91925 1.88352 1.88380 1.88742 2.07348 2.05780 2.15130 2.06945 2.17259 2.04114 2.10613 2.08382 2.09323 2.14136 2.11404 2.02779 2.17286 2.16086 1.94945 1.89564 1.93968 1.94158 1.89884 1.90061 1.88674 -1.53438 0.59894 2.63841 1.57104 -2.57883 -0.53936 -1.54793 0.55786 2.56326 1.63286 -2.54453 -0.53913 -0.03992 3.09343 3.06229 -0.08754 1.21539 -0.81530 -2.88010 -1.84633 2.40616 0.34136 -3.12436 -0.01894 -0.06534 3.04008 0.01315 -3.12632 -3.04730 0.09641 3.07961 -0.06424 -3.13680 0.00463 -0.01937 3.12238 3.11810 -0.02333 -0.02257 3.12373 3.12320 -0.01369 -1.09696 1.00938 3.10271 3.08413 -1.09272 1.00061 0.99365 3.09999 -1.08987 -1.11409 0.98957 3.08357 3.09284 -1.08668 1.00732 1.04697 -3.13255 -1.03855 -1.21356 1.93583 0.84469 -2.28910 2.96215 -0.17165 -3.13556 0.00248 0.04426 -3.10088 -3.11576 0.02568 0.02934 -3.11241 0.01664 -2.07162 2.10825 -3.12961 1.06530 -1.03800 -0.00008 -0.00015 -0.00014 -0.00027 -0.00004 0.00003 -0.00002 0.00019 0.00010 0.00010 -0.00022 0.00015 -0.00008 -0.00016 0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00002 -0.00007 -0.00008 0.00004 -0.00001 -0.00004 -0.00001 -0.00003 -0.00003 -0.00002 0.00001 -0.00002 -0.00019 -0.00005 0.00002 -0.00004 -0.00001 -0.00008 -0.00002 0.00010 -0.00009 0.00016 -0.00006 0.00009 -0.00012 -0.00003 0.00015 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00004 0.00000 -0.00011 -0.00004 0.00003 0.00006 0.00009 -0.00005 -0.00017 -0.00010 0.00027 0.00003 0.00000 0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00005 0.00000 0.00005 0.00000 0.00000 0.00001 -0.00010 -0.00002 0.00012 -0.00003 -0.00011 0.00014 -0.00006 -0.00007 0.00013 -0.00003 0.00005 0.00009 -0.00002 -0.00005 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00005 0.00003 0.00005 -0.00004 -0.00003 0.00003 -0.00003 -0.00003 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00003 0.00000 -0.00002 0.00002 0.00002 -0.00003 -0.00004 0.00001 -0.00004 0.00002 0.00007 0.00000 0.00007 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00003 0.00003 0.00005 0.00003 -0.00002 -0.00004 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00003 -0.00002 -0.00003 -0.00002 -0.00006 0.00003 0.00004 0.00001 -0.00003 -0.00005 -0.00004 -0.00005 0.00000 0.00001 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1.93347 1.91437 1.89425 1.96979 1.86399 1.91787 1.91496 1.93679 1.85554 1.93166 1.89835 1.86212 1.85435 2.00121 1.91474 2.14731 2.05279 2.08306 1.92311 1.94648 1.92209 1.89540 1.88969 1.88569 1.94071 1.94717 1.91899 1.88360 1.88379 1.88752 2.07326 2.05774 2.15157 2.06939 2.17270 2.04110 2.10580 2.08372 2.09366 2.14122 2.11361 2.02834 2.17263 2.16061 1.94993 1.89540 1.94002 1.94187 1.89872 1.90040 1.88667 -1.53384 0.59942 2.63909 1.57292 -2.57700 -0.53733 -1.54812 0.55760 2.56321 1.63122 -2.54625 -0.54063 -0.03952 3.09546 3.06414 -0.08406 1.21437 -0.81654 -2.88081 -1.84804 2.40423 0.33996 -3.12570 -0.02028 -0.06595 3.03947 0.01517 -3.12498 -3.04598 0.09705 3.07945 -0.06367 -3.13515 0.00288 -0.02176 3.12324 3.11650 -0.02169 -0.01790 3.12660 3.12707 -0.01161 -1.09670 1.00962 3.10302 3.08448 -1.09239 1.00102 0.99376 3.10008 -1.08971 -1.11338 0.99045 3.08453 3.09345 -1.08591 1.00817 1.04809 -3.13127 -1.03719 -1.21481 1.93303 0.84318 -2.29216 2.96114 -0.17420 -3.13547 0.00193 0.04437 -3.10142 -3.11463 0.02362 0.03111 -3.11383 0.01470 -2.07347 2.10607 -3.12978 1.06523 -1.03841 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000275 0.000064 0.007653 0.002008 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.785983e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 17 19 20 20 20 17 12 16 19 9 10 12 11 15 16 16 18 18 19 34 13 21 22 14 23 24 12 25 26 27 28 29 30 31 32 17 33 18 20 35 36 37 1.4161 1.2796 1.2639 1.2493 1.488 1.4887 1.3756 1.4811 1.3794 1.4646 1.3935 1.3366 1.4002 1.4269 1.0251 1.543 1.1057 1.103 1.5434 1.106 1.1036 1.5456 1.1036 1.0979 1.103 1.1053 1.1053 1.1052 1.1053 1.105 1.3751 1.0926 1.4435 1.5307 1.099 1.1061 1.1059 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0002|-DE/DX = -0.0001|-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 9 9 10 11 11 15 16 18 18 19 5 5 5 13 13 21 5 5 5 14 14 23 6 6 6 12 12 25 2 2 5 9 9 9 27 27 28 10 10 10 30 30 31 6 6 17 3 3 6 1 1 15 7 7 8 4 4 8 19 19 19 35 35 36 5 5 5 6 6 6 7 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 10 12 12 15 16 16 18 19 34 34 13 21 22 21 22 22 14 23 24 23 24 24 12 25 26 25 26 26 5 11 11 27 28 29 28 29 29 30 31 32 31 32 32 17 33 33 6 7 7 15 18 18 8 17 17 8 20 20 35 36 37 36 37 37 117.1487 117.6472 125.168 120.0423 118.2379 121.5562 121.4313 130.0537 114.1473 115.7986 112.3407 107.6556 107.7283 110.7792 109.689 108.5198 112.8516 106.7924 109.8573 109.7304 110.9978 106.3192 110.7004 108.7837 106.7074 106.2166 114.626 109.7174 123.0601 117.6244 119.3139 110.1777 111.5193 110.1257 108.607 108.279 108.0426 111.2006 111.5529 109.9649 107.918 107.9336 108.1413 118.8016 117.903 123.2606 118.571 124.4803 116.9485 120.6725 119.3941 119.9331 122.6908 121.1255 116.1837 124.4957 123.8082 111.6955 108.6123 111.1356 111.2443 108.7956 108.897 108.1022 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 15 15 15 16 16 16 11 11 16 16 11 11 15 15 18 18 16 16 19 19 34 34 18 18 34 34 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 25 25 26 26 6 6 33 33 1 1 15 15 4 4 4 8 8 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 17 17 17 17 19 19 19 19 19 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 17 17 17 17 18 18 18 18 20 20 20 20 20 13 21 22 13 21 22 14 23 24 14 23 24 2 11 2 11 12 25 26 12 25 26 17 33 17 33 3 7 3 7 3 6 8 17 7 17 7 17 4 20 4 20 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 2 5 2 5 2 5 1 18 1 18 7 8 7 8 35 36 37 35 36 -87.9133 34.3168 151.1698 90.014 -147.7559 -30.9029 -88.6899 31.9633 146.8639 93.5562 -145.7906 -30.89 -2.2873 177.2403 175.4564 -5.0159 69.637 -46.7132 -165.0175 -105.7871 137.8627 19.5585 -179.0126 -1.0852 -3.7439 174.1835 0.7535 -179.1251 -174.5977 5.5237 176.4489 -3.6805 -179.7254 0.2652 -1.11 178.8989 178.6541 -1.3369 -1.2931 178.9763 178.946 -0.7847 -62.851 57.8334 177.7723 176.7075 -62.6081 57.3307 56.9318 177.6161 -62.445 -63.8327 56.6982 176.6758 177.2066 -62.2624 57.7152 59.9868 -179.4822 -59.5046 -69.532 110.9148 48.3974 -131.1558 169.7184 -9.8348 -179.6546 0.1422 2.5359 -177.6673 -178.5198 1.4714 1.6809 -178.328 0.9536 -118.6954 120.7939 -179.3135 61.0375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 0 267.15180319999985 AuxInfo=1/0/N:13,14,20,9,10,15,11,19,17,12,18,16,1,8,7,5,6,4,2,3/E:(1,2)(4,5)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,15.2,18.1,19.1,20.1/rA:37FO1O1O1NNN2NCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s6;s2s5s11;s9;s10;s6;s3s6s7;s1s15;s7s8s17;s4s8;s19;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s8;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.960634 0.000000 5.356188 4.745023 0.000000 4.995854 8.054853 4.681300 0.000000 6.259749 2.279015 3.856545 7.992103 0.000000 3.585222 3.057616 2.296304 5.171960 3.381424 0.000000 3.632333 5.286578 2.327965 2.833061 5.188788 2.443819 0.000000 2.836840 6.617719 4.701173 2.326444 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0.86329 0.08008 0.13142 0.05083 1.17415 0.81429 0.72563 0.71777 0.89843 0.92026 0.94043 0.17157 0.19977 0.24906 0.51333 0.27791 0.50266 0.24371 0.51192 0.26968 0.50080 0.19935 0.50392 0.23388 0.49835 0.22601 0.51124 0.24557 0.51461 0.26978 0.51219 0.26532 0.51439 0.26575 0.51402 0.26876 0.51118 0.25666 0.49526 0.19169 0.49050 0.17814 0.50289 0.22940 0.50647 0.24895 0.50594 0.24523 0.5586 0.4032 -3.5563 3.6224 -88.2539 -113.8525 -133.2531 1.5532 19.8071 -9.8344 23.5327 -2.0660 -21.4666 1.5532 19.8071 -9.8344 -146.7018 100.0823 -21.3950 -39.3685 87.2291 -38.6150 -12.4423 42.6946 10.0577 -6.5076 -6428.2465 -973.0208 -1389.6507 174.3265 293.9646 193.6225 -101.2979 132.4057 -124.5024 -1387.9435 -1521.8823 -403.7242 -107.7644 47.3333 108.1973 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.15180319999985 AuxInfo=1/0/N:13,14,20,9,10,15,11,19,17,12,18,16,1,8,7,5,6,4,2,3/E:(1,2)(4,5)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,15.2,18.1,19.1,20.1/rA:37FO1O1O1NNN2NCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s6;s2s5s11;s9;s10;s6;s3s6s7;s1s15;s7s8s17;s4s8;s19;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s8;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.993048 0.000000 5.485363 4.711218 0.000000 5.096713 8.002809 4.843956 0.000000 6.505955 2.334581 3.862436 8.052761 0.000000 3.676580 3.032347 2.347986 5.364025 3.473723 0.000000 3.695802 5.198577 2.352315 2.950619 5.273616 2.436488 0.000000 2.756625 6.483944 4.751990 2.369847 7.166294 4.157065 2.401766 0.000000 7.302395 2.775438 5.225424 9.119771 1.488004 4.738388 6.457740 8.150027 0.000000 7.278911 3.718142 3.339556 7.895083 1.488678 3.880218 5.263081 7.437476 2.540055 0.000000 4.903720 2.420800 2.776711 6.731097 2.522467 1.481149 3.782776 5.638135 3.882029 2.994691 0.000000 5.358050 1.279637 3.677625 7.543157 1.375601 2.490165 4.651763 6.348339 2.450728 2.543116 1.545556 0.000000 7.191135 3.424021 5.519482 8.773744 2.518003 5.130818 6.405705 7.861921 1.542967 3.352192 4.684197 3.298763 0.000000 8.397434 4.571901 4.242916 9.036392 2.526422 4.835598 6.377901 8.636054 3.368433 1.543403 3.660733 3.432532 4.518560 0.000000 2.425425 3.085162 3.605630 5.431871 4.308231 1.379354 2.821135 3.679792 5.333575 5.022541 2.478318 3.114854 5.571819 6.022560 0.000000 4.224515 4.250570 1.263922 4.273704 4.058990 1.464571 1.393464 3.681566 5.363398 3.990793 2.528133 3.488660 5.555531 5.024924 2.482344 0.000000 1.416052 4.289867 4.070467 4.447090 5.430945 2.370878 2.421702 2.414102 6.396727 6.036510 3.732624 4.355258 6.378245 7.148847 1.375080 2.809771 0.000000 2.468882 5.226393 3.554080 3.035885 5.840900 2.760232 1.336559 1.400193 6.900840 6.127295 4.240597 4.998334 6.767238 7.287615 2.440371 2.381297 1.443492 0.000000 4.157883 7.711128 5.273024 1.249342 8.115619 5.236752 3.040551 1.426910 9.119471 8.184895 6.692440 7.444927 8.746516 9.380418 4.986140 4.433498 3.799234 2.562810 0.000000 4.739840 8.870908 6.793663 2.456038 9.470352 6.574950 4.522291 2.448275 10.392834 9.632511 8.051884 8.744761 9.924453 10.861212 6.114868 5.905894 4.802442 3.820200 1.530718 0.000000 8.350987 3.760428 5.743694 9.885833 2.105912 5.567208 7.245105 9.078286 1.105739 2.612016 4.575432 3.290402 2.194074 3.039369 6.296529 6.082120 7.386262 7.810642 9.983082 11.301948 0.000000 7.232977 2.401206 5.873315 9.651776 2.104810 4.967949 6.917189 8.441652 1.102974 3.400385 4.050002 2.540472 2.178085 4.023644 5.347706 5.842815 6.478433 7.193542 9.527946 10.740451 1.792758 0.000000 7.856887 4.371500 3.893404 8.146518 2.095399 4.663137 5.730386 7.847391 2.584863 1.105983 3.971558 3.334308 3.004876 2.181245 5.746770 4.593664 6.637830 6.620200 8.495074 9.918007 2.464055 3.633053 0.000000 6.730120 3.961805 2.266023 6.902529 2.133129 3.246055 4.323601 6.596869 3.405397 1.103608 2.653863 2.718865 3.984724 2.195620 4.514082 3.059695 5.402269 5.307543 7.261229 8.741876 3.658521 4.219094 1.768356 0.000000 4.994811 2.607903 3.693249 7.371886 3.259058 2.112896 4.470639 6.092256 4.481536 3.856733 1.103576 2.135249 5.433106 4.222220 2.681905 3.339724 4.004257 4.735791 7.231887 8.519929 5.149456 4.407474 4.890291 3.639366 0.000000 5.725225 3.354017 2.282199 6.768847 2.690642 2.081866 3.906169 6.040287 4.167560 2.580764 1.097898 2.237915 5.040517 3.017706 3.338290 2.532240 4.444470 4.656375 6.924998 8.367333 4.646903 4.531313 3.610879 2.057721 1.800225 0.000000 6.261127 2.981861 5.380327 8.179858 2.803746 4.661669 5.869284 7.074079 2.184352 3.840369 4.463940 3.128019 1.102988 5.136100 4.870632 5.172287 5.568976 6.045581 8.024673 9.121637 3.104863 2.498838 3.679804 4.252370 5.183200 5.011697 0.000000 7.462472 4.141674 5.165182 8.359161 2.786562 5.237808 6.167463 7.737131 2.203076 3.134096 4.909797 3.738767 1.105284 4.406868 5.841507 5.365797 6.535453 6.686863 8.467762 9.684911 2.574241 3.106760 2.494023 3.644878 5.804259 5.079546 1.793381 0.000000 8.035537 4.198152 6.618341 9.757055 3.467036 6.189553 7.466945 8.813633 2.185410 4.279484 5.703903 4.250787 1.105288 5.278901 6.542035 6.652718 7.328756 7.769481 9.698666 10.816178 2.519788 2.534729 3.828678 5.009429 6.376740 6.079330 1.789688 1.788873 0.000000 8.113906 4.434557 4.190109 9.011465 2.837841 4.526931 6.262773 8.493317 3.882566 2.199364 3.222722 3.321958 5.161174 1.105172 5.692199 4.873002 6.886219 7.115656 9.302319 10.778006 3.726900 4.314062 3.107118 2.555371 3.551748 2.529116 5.626876 5.190072 5.967754 0.000000 9.059744 4.777141 5.266880 10.007081 2.789024 5.628127 7.311796 9.498341 3.152694 2.203866 4.367594 3.822977 4.419725 1.105260 6.703185 5.964039 7.886379 8.142411 10.300002 11.755734 2.527095 3.702477 2.557301 3.120101 4.818132 3.905466 5.179843 4.438216 4.984806 1.787347 0.000000 9.089002 5.589253 4.402025 9.153131 3.471220 5.464176 6.687174 9.032697 4.284066 2.183506 4.433368 4.395743 5.261859 1.104982 6.743205 5.387228 7.774895 7.731702 9.635031 11.145301 3.854889 5.040901 2.504030 2.533517 5.045196 3.609645 5.927760 4.951314 6.004798 1.787299 1.789725 0.000000 2.714219 2.583597 4.464427 6.480756 4.324227 2.122983 3.912258 4.586934 5.185346 5.285256 2.651252 2.995779 5.541900 6.179103 1.092630 3.456592 2.175482 3.456079 5.952016 6.971826 6.174434 4.975949 6.053597 4.980261 2.523654 3.681905 4.819264 6.008754 6.418967 5.787400 6.718409 7.023671 0.000000 2.253641 6.653928 5.581925 3.236001 7.631734 4.625885 3.271509 1.025080 8.528312 8.067757 6.084979 6.709051 8.213748 9.276870 3.854977 4.427085 2.482848 2.045887 2.088067 2.489550 9.515037 8.706700 8.500950 7.302303 6.422503 6.625286 7.336193 8.198475 9.110427 9.099789 10.084310 9.757873 4.586345 0.000000 5.817317 9.773250 7.312208 2.576704 10.198926 7.383736 5.166563 3.377502 11.136545 10.237958 8.842580 9.561561 10.629466 11.454383 7.052882 6.558717 5.783103 4.675236 2.150546 1.099038 12.000089 11.557139 10.464132 9.306559 9.363355 9.060468 9.877590 10.297528 11.521628 11.411241 12.380011 11.648881 7.958570 3.563681 0.000000 4.642239 9.126983 7.243081 3.171701 9.910474 6.804528 4.939005 2.744926 10.880296 10.136179 8.275644 9.064035 10.517662 11.296852 6.222925 6.280474 4.891877 4.097353 2.188071 1.106127 11.815890 11.145969 10.520941 9.245349 8.610177 8.634192 9.685042 10.362306 11.424460 11.111983 12.196931 11.622179 7.004454 2.531428 1.792977 0.000000 4.632682 8.793435 7.194482 3.183491 9.501727 6.801958 4.912959 2.734646 10.290050 9.781786 8.271808 8.787288 9.694319 11.095233 6.218876 6.251800 4.881893 4.080103 2.189267 1.105902 11.236429 10.600131 10.004593 8.969662 8.761926 8.687793 8.829755 9.492911 10.513284 11.071845 11.925606 11.442577 6.993788 2.521557 1.793928 1.790728 0.000000 0.6230615 0.1572404 0.1445706 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= 223 224 224 224 224 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11935 NPrTT= 61197 LenC2= 10107 LenP2D= 31959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.70D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 223 223 223 223 223 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1010.26655930704 -1009.46423040482 0.802328902213 -1010.25981018894 -0.795579784118 -1010.70278022327 -0.442970034328 -1010.70143150188 0.001348721393 -1010.76117482014 -0.059743318267 -1010.76305817078 -0.001883350637 -1010.76329847079 -0.000240300012 -1010.76338874942 -0.000090278626 -1010.76340396477 -0.000015215350 -1010.76340648516 -0.000002520392 -1010.76344350858 -0.000037023419 -1010.76344258567 0.000000922907 -1010.76344409695 -0.000001511276 -1010.76344419709 -0.000000100144 -1010.76344423799 -0.000000040895 -1010.76344424325 -0.000000005268 -1010.76344424336 -0.000000000107 -1010.76344424344 -0.000000000079 -1010.76344424343 0.000000000015 -1010.76344424 20 1.006859161871e+03 -5.553204240996e+03 1.941437536407e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.19771412e-01 1.58632368e-01 -1.39915263e+00 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 9 8 8 8 7 7 7 7 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 -0.034174397 -0.014956316 -0.050585109 -0.003643538 -0.030015123 -0.064936592 0.036402061 0.026973684 0.061963917 0.009726161 -0.001733880 0.074205906 0.001788713 0.006585982 0.004623865 -0.004204121 -0.006705415 -0.004662895 -0.001077316 -0.000367457 -0.000645296 0.005356447 -0.001530988 -0.002176520 0.003368897 -0.011605422 -0.001226982 -0.011450760 0.003456500 0.001238769 0.004786057 -0.002589084 0.018528391 0.009692570 0.023715146 0.050532924 -0.003485694 0.003380569 -0.004886040 0.004443290 0.001353424 0.005763514 0.005967256 0.000051605 0.006851992 -0.031966398 -0.026580057 -0.057672051 0.017950107 0.017020022 0.040970822 0.009894624 -0.001108610 0.003620219 -0.001100177 -0.006835702 -0.070127940 -0.016167037 0.013534663 0.001383361 -0.003587567 -0.000441759 0.000511529 -0.003381898 0.005359197 0.007797025 -0.000130943 -0.005259441 -0.001320104 0.009585086 0.000926551 -0.004712286 -0.002060211 0.007738751 -0.004644850 -0.007818546 -0.000120848 -0.011800402 -0.002690702 -0.002715378 -0.001420678 -0.000055464 0.004146001 0.005163780 0.004803292 0.001921183 -0.003511350 -0.003012803 -0.005640875 -0.000245417 0.005355603 0.000933179 -0.002926565 -0.000375919 0.002785748 0.004371273 -0.003464685 0.004825538 0.005410160 -0.000286020 0.000092639 0.001038779 0.002322031 -0.002318104 0.000522416 -0.000655830 -0.004917206 -0.003333995 0.003347834 0.000641280 -0.003663572 0.074205906 0.018644312 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1010.78468664934 -1010.78484758279 -0.000160933449 -1010.78484779857 -0.000000215780 -1010.78492882194 -0.000081023371 -1010.78492473981 0.000004082131 -1010.78492964644 -0.000004906628 -1010.78492960342 0.000000043020 -1010.78492968873 -0.000000085316 -1010.78492969031 -0.000000001576 -1010.78492969040 -0.000000000094 -1010.78492969044 -0.000000000041 -1010.78492969051 -0.000000000064 -1010.78492969 12 1.006183508613e+03 -5.521890331828e+03 1.926082031584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 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= 27495 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.308635 -18.755883 -18.742885 -18.741669 -14.084672 -14.063967 -14.045736 -14.011097 -10.035752 -10.026738 -10.023272 -10.011779 -10.009608 -9.986426 -9.962588 -9.940649 -9.939965 -9.916168 -9.900276 -9.893750 -1.134110 -0.979034 -0.970547 -0.954296 -0.913632 -0.895495 -0.863864 -0.844265 -0.747926 -0.714322 -0.704936 -0.689275 -0.669155 -0.634844 -0.610908 -0.590242 -0.584017 -0.567221 -0.528738 -0.513489 -0.499068 -0.487325 -0.470773 -0.459256 -0.446810 -0.439143 -0.437383 -0.424829 -0.418202 -0.412837 -0.402163 -0.393519 -0.386872 -0.381813 -0.376160 -0.369568 -0.364772 -0.360075 -0.357618 -0.355850 -0.349899 -0.341308 -0.331085 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2.179696 2.137281 2.306853 2.301966 2.266623 2.355746 2.361743 2.598117 2.780768 2.711746 2.579512 2.606790 2.739008 2.734869 2.586575 2.805176 2.783009 2.740862 2.811661 2.886844 2.939917 3.010428 2.758592 3.105148 2.835430 3.037670 2.877542 2.743728 2.785459 2.945739 2.845106 2.856804 2.909794 2.535101 2.700821 2.633500 2.647219 2.832004 2.624321 2.621096 2.805208 2.543630 3.160573 2.892060 2.786202 2.778951 2.690620 2.766055 2.973615 3.146328 3.589731 2.945456 3.976143 3.879674 3.863507 5.078692 5.159457 5.183450 6.408325 57.403381 57.404166 57.400539 57.403337 57.408204 57.407881 57.400333 57.388540 57.386917 57.378638 57.390765 57.388596 80.073329 80.072861 80.072891 80.070927 105.846829 105.844964 105.843804 135.434320 1.006183508613D+03 PT4420.300S 2018-04-22T13:33:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 F O O O N N N N 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 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1.01497 0.15102 0.27550 0.15620 1.15968 0.83035 0.88479 0.73066 0.93587 1.00261 1.01277 -0.01903 0.29344 0.13953 1.15917 0.83108 0.82680 0.74439 0.98556 1.09206 1.03817 0.15540 0.34922 0.23997 1.17433 0.81427 0.73572 0.62412 0.85161 0.90858 0.87026 0.12844 0.12089 0.12183 1.17430 0.81424 0.73186 0.66476 0.96523 0.90398 0.76933 0.18283 0.15160 0.05775 1.17425 0.81414 0.73151 0.71554 0.76290 0.93290 0.96716 0.04820 0.21147 0.17016 1.17453 0.81417 0.78773 0.24142 0.82459 0.79668 0.86532 0.10010 0.10028 0.02802 1.17425 0.81439 0.72673 0.67791 0.92399 0.87395 0.91046 0.21925 0.14184 0.19415 1.17425 0.81438 0.72690 0.67611 0.89622 0.90533 0.90468 0.17036 0.19562 0.18213 1.17434 0.81413 0.76498 0.48424 0.90446 0.85401 0.84975 0.03838 0.18466 0.09391 1.17448 0.81432 0.79137 0.20924 0.86674 0.80166 0.82918 0.12434 0.19319 0.12084 1.17431 0.81404 0.75940 0.35621 0.88358 0.90906 0.75411 0.01964 0.14324 0.07334 1.17436 0.81419 0.77698 0.26051 0.85023 0.83303 0.88409 -0.01216 0.15731 0.09987 1.17461 0.81418 0.79737 0.24372 0.87234 0.75737 0.82803 0.08553 0.13182 0.06915 1.17419 0.81430 0.72515 0.72700 0.87553 0.93599 0.92883 0.16145 0.22641 0.22807 0.51586 0.27397 0.50945 0.23449 0.51492 0.25985 0.50702 0.18986 0.50869 0.22734 0.50608 0.21907 0.50878 0.24095 0.51026 0.27710 0.50872 0.27233 0.51089 0.27084 0.51020 0.27496 0.50807 0.26121 0.50009 0.18030 0.49002 0.16610 0.50458 0.22351 0.50415 0.25497 0.50431 0.25502 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 F O O O N N N N 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 -0.197092 -0.295546 -0.259482 -0.166003 -0.105669 -0.165272 0.029348 -0.421824 -0.350071 -0.415870 -0.528235 0.267172 -0.656899 -0.645984 -0.162872 0.074648 0.113065 0.161589 0.225878 -0.796917 0.210165 0.256054 0.225227 0.303117 0.263966 0.274852 0.250270 0.212646 0.218954 0.218273 0.214847 0.230721 0.319609 0.343881 0.271910 0.240875 0.240669 0.00000 5.36105579e-01 -6.84145395e-01 -1.25194230e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3626 -1.7389 -3.1821 3.8738 -83.4624 -116.3937 -134.8092 7.0043 19.0007 -12.1604 28.0927 -4.8386 -23.2541 7.0043 19.0007 -12.1604 -128.3827 65.0150 -16.1191 -19.7948 50.1865 -32.0905 -12.2616 29.1046 -0.5274 6.6846 -6566.9859 -955.3129 -1374.4819 295.4995 228.7734 240.1027 -99.2694 79.7992 -133.4188 -1472.6948 -1555.2895 -403.3946 -142.1572 46.0577 131.7262 0 -1010.7849297 5.368E-9 1.067E-4 20.886246,-3.5973915,-17.2888545,5.2075459,14.1265587,-9.0409669 C01 [X(C12H17F1N4O3)] 0.5361056 -0.6841454 -1.2519423 @ 0.000067497 0.000002785 0.000053405 0.000037654 0.000061286 0.000138189 -0.000069421 -0.000017844 -0.000124937 -0.000024532 -0.000007129 -0.000295987 -0.000015904 0.000014481 -0.000185874 -0.000033499 0.000079299 0.000039569 0.000365637 -0.000001437 0.000050007 -0.000069410 0.000249907 0.000057799 0.000009855 0.000043599 0.000032393 0.000032776 0.000013775 -0.000064019 0.000273249 -0.000106854 -0.000195622 -0.000049613 -0.000086115 0.000085458 0.000022353 -0.000009887 0.000041452 0.000050066 -0.000031887 0.000008950 -0.000038586 -0.000129635 -0.000228901 -0.000253687 0.000126455 0.000165435 0.000004133 0.000222745 0.000221791 -0.000329696 -0.000295394 -0.000211898 0.000055398 -0.000212732 0.000257764 0.000149180 -0.000058832 0.000006154 -0.000035254 -0.000006758 0.000011087 -0.000013621 0.000002363 -0.000007420 0.000001829 -0.000035367 0.000026927 0.000004318 0.000023358 0.000062139 -0.000065811 0.000071171 0.000056814 -0.000025898 -0.000063333 0.000062700 0.000009902 0.000029446 0.000003067 -0.000007149 -0.000027849 -0.000023659 -0.000021707 0.000008708 -0.000002743 0.000005750 0.000031122 -0.000001936 -0.000023152 -0.000006595 0.000021576 -0.000023753 -0.000003777 -0.000015023 0.000016650 0.000029929 0.000011149 0.000088923 -0.000009231 -0.000062422 -0.000013427 0.000022307 0.000004662 -0.000011251 0.000053890 -0.000014448 -0.000069801 0.000024030 0.000016403 267.15180319999985 AuxInfo=1/0/N:13,14,20,9,10,15,11,19,17,12,18,16,1,8,7,5,6,4,2,3/E:(1,2)(4,5)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,15.2,18.1,19.1,20.1/rA:37FO1O1O1NNN2NCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s6;s2s5s11;s9;s10;s6;s3s6s7;s1s15;s7s8s17;s4s8;s19;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s8;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000296516 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H17FN4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.15180319999985 0 1 AuxInfo=1/0/N:13,14,20,9,10,15,11,19,17,12,18,16,1,8,7,5,6,4,2,3/E:(1,2)(4,5)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,15.2,18.1,19.1,20.1/rA:37FO1O1O1NNN2NCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s6;s2s5s11;s9;s10;s6;s3s6s7;s1s15;s7s8s17;s4s8;s19;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s8;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8430.inp" -scrdir="/scratch/" chk=000296516-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000296516 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 19 16 16 16 14 14 14 14 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 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000303 0.000109 0.042329 0.015037 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.875945e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1578.8398187543 234 548 234 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 37 37 37 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 0 267.15180319999985 AuxInfo=1/0/N:13,14,20,9,10,15,11,19,17,12,18,16,1,8,7,5,6,4,2,3/E:(1,2)(4,5)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,15.2,18.1,19.1,20.1/rA:37FO1O1O1NNN2NCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s6;s2s5s11;s9;s10;s6;s3s6s7;s1s15;s7s8s17;s4s8;s19;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s8;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.993048 0.000000 5.485363 4.711219 0.000000 5.096713 8.002809 4.843956 0.000000 6.505955 2.334581 3.862436 8.052761 0.000000 3.676581 3.032347 2.347986 5.364025 3.473723 0.000000 3.695802 5.198577 2.352315 2.950619 5.273616 2.436488 0.000000 2.756625 6.483944 4.751990 2.369847 7.166295 4.157066 2.401767 0.000000 7.302395 2.775439 5.225424 9.119771 1.488004 4.738388 6.457740 8.150028 0.000000 7.278911 3.718142 3.339557 7.895083 1.488678 3.880218 5.263081 7.437477 2.540055 0.000000 4.903720 2.420800 2.776711 6.731097 2.522468 1.481149 3.782776 5.638135 3.882029 2.994692 0.000000 5.358050 1.279637 3.677625 7.543156 1.375602 2.490164 4.651762 6.348339 2.450728 2.543116 1.545555 0.000000 7.191135 3.424021 5.519482 8.773744 2.518002 5.130817 6.405705 7.861921 1.542967 3.352192 4.684197 3.298763 0.000000 8.397434 4.571901 4.242917 9.036393 2.526423 4.835598 6.377901 8.636055 3.368433 1.543404 3.660733 3.432532 4.518560 0.000000 2.425425 3.085162 3.605630 5.431871 4.308231 1.379354 2.821134 3.679792 5.333575 5.022541 2.478318 3.114853 5.571819 6.022560 0.000000 4.224515 4.250570 1.263922 4.273704 4.058991 1.464571 1.393464 3.681566 5.363399 3.990794 2.528133 3.488660 5.555531 5.024925 2.482343 0.000000 1.416052 4.289867 4.070467 4.447091 5.430945 2.370878 2.421702 2.414103 6.396727 6.036511 3.732625 4.355258 6.378245 7.148847 1.375080 2.809771 0.000000 2.468882 5.226393 3.554080 3.035885 5.840900 2.760233 1.336560 1.400193 6.900840 6.127296 4.240597 4.998333 6.767238 7.287616 2.440371 2.381297 1.443492 0.000000 4.157883 7.711129 5.273024 1.249343 8.115619 5.236753 3.040552 1.426910 9.119472 8.184895 6.692440 7.444927 8.746516 9.380419 4.986140 4.433499 3.799234 2.562810 0.000000 4.739840 8.870908 6.793663 2.456038 9.470352 6.574951 4.522291 2.448275 10.392834 9.632511 8.051884 8.744760 9.924453 10.861212 6.114868 5.905893 4.802442 3.820199 1.530718 0.000000 8.350988 3.760429 5.743695 9.885833 2.105913 5.567208 7.245106 9.078287 1.105739 2.612017 4.575432 3.290403 2.194074 3.039370 6.296530 6.082120 7.386262 7.810643 9.983083 11.301949 0.000000 7.232977 2.401205 5.873316 9.651776 2.104811 4.967949 6.917189 8.441652 1.102974 3.400385 4.050002 2.540473 2.178085 4.023645 5.347706 5.842815 6.478432 7.193542 9.527946 10.740451 1.792759 0.000000 7.856887 4.371499 3.893405 8.146518 2.095398 4.663137 5.730387 7.847391 2.584862 1.105983 3.971558 3.334308 3.004876 2.181245 5.746770 4.593665 6.637830 6.620201 8.495075 9.918008 2.464055 3.633052 0.000000 6.730120 3.961805 2.266023 6.902529 2.133129 3.246055 4.323601 6.596870 3.405397 1.103607 2.653863 2.718865 3.984723 2.195621 4.514083 3.059695 5.402269 5.307544 7.261230 8.741876 3.658521 4.219094 1.768356 0.000000 4.994810 2.607903 3.693249 7.371886 3.259059 2.112896 4.470639 6.092256 4.481536 3.856734 1.103577 2.135248 5.433105 4.222221 2.681904 3.339724 4.004257 4.735792 7.231887 8.519929 5.149456 4.407473 4.890291 3.639367 0.000000 5.725225 3.354016 2.282199 6.768847 2.690641 2.081866 3.906169 6.040287 4.167560 2.580764 1.097897 2.237914 5.040516 3.017706 3.338290 2.532240 4.444470 4.656375 6.924999 8.367333 4.646902 4.531312 3.610878 2.057721 1.800226 0.000000 6.261126 2.981861 5.380327 8.179857 2.803746 4.661668 5.869284 7.074079 2.184353 3.840369 4.463940 3.128019 1.102988 5.136100 4.870632 5.172287 5.568975 6.045581 8.024672 9.121636 3.104864 2.498838 3.679804 4.252370 5.183200 5.011696 0.000000 7.462472 4.141674 5.165182 8.359161 2.786562 5.237808 6.167463 7.737131 2.203075 3.134095 4.909797 3.738767 1.105284 4.406868 5.841507 5.365797 6.535453 6.686864 8.467763 9.684912 2.574240 3.106760 2.494022 3.644877 5.804259 5.079545 1.793381 0.000000 8.035537 4.198153 6.618342 9.757056 3.467036 6.189553 7.466945 8.813634 2.185411 4.279485 5.703904 4.250788 1.105289 5.278902 6.542036 6.652719 7.328757 7.769482 9.698667 10.816179 2.519789 2.534730 3.828678 5.009430 6.376741 6.079330 1.789689 1.788874 0.000000 8.113906 4.434557 4.190109 9.011466 2.837841 4.526931 6.262773 8.493318 3.882566 2.199364 3.222722 3.321959 5.161174 1.105172 5.692199 4.873002 6.886220 7.115657 9.302320 10.778006 3.726901 4.314062 3.107118 2.555371 3.551748 2.529116 5.626876 5.190072 5.967755 0.000000 9.059744 4.777141 5.266880 10.007081 2.789024 5.628127 7.311796 9.498342 3.152694 2.203866 4.367595 3.822977 4.419725 1.105260 6.703186 5.964039 7.886380 8.142412 10.300003 11.755734 2.527095 3.702477 2.557301 3.120101 4.818133 3.905466 5.179844 4.438215 4.984806 1.787348 0.000000 9.089002 5.589253 4.402025 9.153131 3.471220 5.464175 6.687174 9.032697 4.284065 2.183505 4.433368 4.395743 5.261858 1.104982 6.743204 5.387228 7.774895 7.731702 9.635032 11.145301 3.854889 5.040901 2.504029 2.533516 5.045197 3.609645 5.927760 4.951313 6.004797 1.787299 1.789724 0.000000 2.714219 2.583597 4.464427 6.480755 4.324227 2.122983 3.912257 4.586934 5.185347 5.285256 2.651253 2.995779 5.541899 6.179103 1.092630 3.456591 2.175481 3.456078 5.952015 6.971825 6.174435 4.975949 6.053597 4.980261 2.523654 3.681905 4.819264 6.008754 6.418968 5.787401 6.718410 7.023671 0.000000 2.253641 6.653928 5.581925 3.236001 7.631734 4.625886 3.271509 1.025080 8.528312 8.067757 6.084979 6.709050 8.213748 9.276871 3.854977 4.427085 2.482848 2.045887 2.088066 2.489550 9.515038 8.706700 8.500951 7.302304 6.422503 6.625286 7.336193 8.198476 9.110428 9.099789 10.084311 9.757873 4.586345 0.000000 5.817317 9.773250 7.312207 2.576703 10.198926 7.383736 5.166562 3.377502 11.136545 10.237958 8.842579 9.561560 10.629465 11.454383 7.052882 6.558717 5.783103 4.675236 2.150546 1.099038 12.000089 11.557138 10.464132 9.306558 9.363354 9.060468 9.877589 10.297528 11.521628 11.411241 12.380010 11.648881 7.958569 3.563681 0.000000 4.642240 9.126984 7.243081 3.171701 9.910474 6.804528 4.939005 2.744926 10.880297 10.136180 8.275644 9.064035 10.517662 11.296853 6.222926 6.280474 4.891878 4.097353 2.188070 1.106127 11.815891 11.145969 10.520942 9.245349 8.610177 8.634193 9.685042 10.362307 11.424461 11.111984 12.196931 11.622179 7.004455 2.531428 1.792976 0.000000 4.632682 8.793435 7.194482 3.183491 9.501727 6.801959 4.912960 2.734646 10.290050 9.781786 8.271808 8.787287 9.694318 11.095233 6.218876 6.251800 4.881893 4.080103 2.189266 1.105903 11.236429 10.600130 10.004593 8.969662 8.761927 8.687793 8.829754 9.492911 10.513285 11.071845 11.925606 11.442577 6.993788 2.521557 1.793929 1.790728 0.000000 C12H17FN4O3 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 0 267.15180319999985 AuxInfo=1/0/N:13,14,20,9,10,15,11,19,17,12,18,16,1,8,7,5,6,4,2,3/E:(1,2)(4,5)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,15.2,18.1,19.1,20.1/rA:37FO1O1O1NNN2NCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s6;s2s5s11;s9;s10;s6;s3s6s7;s1s15;s7s8s17;s4s8;s19;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s8;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6230615 0.1572404 0.1445706 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= 11935 NPrTT= 61197 LenC2= 10107 LenP2D= 31959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.70D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 222 222 222 223 223 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1010.27143992133 -1009.15906976952 1.112370151810 -1010.15102825747 -0.991958487947 -1010.72723807339 -0.576209815918 -1010.73344880135 -0.006210727969 -1010.77971280843 -0.046264007076 -1010.78379471888 -0.004081910449 -1010.78474622656 -0.000951507678 -1010.78484789744 -0.000101670877 -1010.78487792388 -0.000030026445 -1010.78487992195 -0.000001998067 -1010.78492748276 -0.000047560816 -1010.78492757641 -0.000000093646 -1010.78492771820 -0.000000141787 -1010.78492789120 -0.000000173000 -1010.78492791793 -0.000000026728 -1010.78492792208 -0.000000004156 -1010.78492792221 -0.000000000128 -1010.78492792223 -0.000000000015 -1010.78492792222 0.000000000010 -1010.78492792 20 1.006183518751e+03 -5.521890459064e+03 1.926082193637e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 402653184 MDV= 24465837 LenX= 24465837 LenY= 24410640 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= 27495 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501086. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 4.51D+02 1.03D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.89D+02 1.69D+00. 111 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 6.93D-01 1.02D-01. 111 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 2.78D-04 1.48D-03. 78 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 4.57D-08 2.46D-05. 10 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 3.98D-12 1.97D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 9.92D-16 4.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 534 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.214 -10.793 170.938 -13.939 -5.729 120.843 391.653 -42.470 398.192 -33.474 -30.897 191.517 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2694.700S 2018-04-22T13:45:02.000+02:00 -24.30863 -18.75588 -18.74287 -18.74167 -14.08467 -14.06396 -14.04574 -14.01109 -10.03575 -10.02674 -10.02325 -10.01177 -10.00960 -9.98643 -9.96259 -9.94066 -9.93997 -9.91617 -9.90028 -9.89376 -1.13411 -0.97903 -0.97055 -0.95430 -0.91362 -0.89549 -0.86387 -0.84426 -0.74792 -0.71432 -0.70494 -0.68928 -0.66916 -0.63484 -0.61090 -0.59024 -0.58402 -0.56722 -0.52873 -0.51349 -0.49907 -0.48733 -0.47077 -0.45926 -0.44681 -0.43914 -0.43738 -0.42483 -0.41820 -0.41284 -0.40217 -0.39352 -0.38687 -0.38181 -0.37616 -0.36957 -0.36477 -0.36007 -0.35762 -0.35585 -0.34990 -0.34131 -0.33109 -0.32636 -0.31777 -0.31410 -0.31238 -0.30782 -0.24675 -0.24069 -0.22586 -0.22377 -0.21412 -0.20797 -0.20478 -0.10190 -0.05183 -0.04262 -0.02868 0.00027 0.04836 0.05962 0.06829 0.08003 0.08311 0.08573 0.08982 0.09534 0.09851 0.10778 0.10930 0.12152 0.12935 0.13835 0.14087 0.14426 0.14706 0.15452 0.16089 0.16532 0.16653 0.16791 0.17146 0.17732 0.18631 0.19544 0.20096 0.20867 0.21233 0.21895 0.23209 0.23463 0.23904 0.23942 0.24516 0.24990 0.25744 0.26992 0.27487 0.27578 0.28675 0.28874 0.29452 0.30142 0.30494 0.31627 0.32526 0.33260 0.33719 0.33985 0.34557 0.36021 0.36442 0.36947 0.38114 0.38345 0.40037 0.40470 0.40918 0.41132 0.43430 0.44060 0.44955 0.46013 0.47361 0.47950 0.49603 0.50205 0.51339 0.52059 0.53232 0.54264 0.55895 0.56290 0.57614 0.60938 0.62545 0.64342 0.66703 0.68377 0.69644 0.71285 0.72559 0.74993 0.76158 0.76437 0.77944 0.79885 0.80586 0.82834 0.83572 0.84739 0.86595 0.86801 0.87436 0.88585 0.90404 0.91739 0.92248 0.94712 0.95563 0.96426 0.96471 0.97173 0.98914 0.99387 1.01625 1.02942 1.03954 1.05240 1.06789 1.06906 1.07846 1.08947 1.09656 1.12033 1.13680 1.14423 1.16137 1.17893 1.20900 1.22821 1.23922 1.29240 1.32739 1.37178 1.42017 1.45131 1.45415 1.48995 1.64300 1.69345 1.71148 1.91149 22.27944 22.38939 22.40867 22.42822 22.50376 22.52713 22.53682 22.58256 22.59612 22.61418 22.63922 22.64776 31.44538 31.45897 31.49525 31.53273 41.52318 41.55137 41.56182 52.95630 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 F O O O N N N N 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 -0.197101 -0.295588 -0.259491 -0.165965 -0.105831 -0.165097 0.029385 -0.421695 -0.350081 -0.416136 -0.528339 0.267503 -0.656948 -0.645922 -0.163069 0.074498 0.113122 0.161570 0.225756 -0.796863 0.210183 0.256046 0.225305 0.303165 0.264001 0.274863 0.250268 0.212674 0.218977 0.218280 0.214843 0.230728 0.319666 0.343868 0.271906 0.240862 0.240657 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 O O N N N N C C C C C C C C C C C C -0.197101 -0.295588 -0.259491 -0.165965 -0.105831 -0.165097 0.029385 -0.077827 0.116148 0.112333 0.010526 0.267503 0.024971 0.017929 0.156597 0.074498 0.113122 0.161570 0.225756 -0.043437 0.00000 5.86003448e-01 1.40291329e+00 -1.07878357e-01 2.54214353e+02 -1.07934759e+01 1.70937529e+02 -1.39389720e+01 -5.72883647e+00 1.20843030e+02 -29.6742 -5.1657 0.0003 0.0007 0.0008 4.1876 7.3463 22.2150 25.0808 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -29.5115 22.2001 24.9249 42.7564 53.5027 61.3833 63.4910 84.9223 103.6730 105.3836 117.6981 143.1237 197.2875 213.4258 214.7747 237.7394 246.3717 261.0974 298.7688 315.1094 340.6027 354.4763 386.4148 413.2473 427.2605 439.4420 465.8060 487.6726 503.2701 573.0704 578.9046 590.9033 610.3532 636.4526 675.2439 685.3571 714.9701 734.3976 739.7095 771.9139 793.1199 805.0495 854.8904 881.2774 903.1766 910.0170 943.7013 969.2619 976.4224 1021.4342 1030.4199 1033.0190 1075.6368 1079.3806 1087.3126 1098.7208 1142.4239 1168.4410 1197.9251 1204.2844 1227.5313 1272.6759 1289.4681 1301.5533 1321.1249 1350.2295 1352.5268 1375.2547 1375.7337 1385.2115 1391.2987 1418.6777 1426.8580 1445.7979 1452.9044 1454.7214 1467.2349 1468.8145 1470.2960 1473.8787 1478.2033 1482.7774 1526.2026 1536.6050 1585.3533 1600.7544 1645.5111 1680.1147 2982.7473 2987.4452 2987.6925 3003.8470 3010.8039 3041.7622 3057.2600 3071.6643 3073.2347 3085.4146 3086.1379 3087.2806 3104.5300 3132.1773 3139.0872 3187.6381 3508.4511 1.1868 5.7469 5.1131 3.5927 3.7357 4.0450 3.7234 2.8759 5.5878 7.6114 5.9864 3.4538 2.0615 1.2983 2.0197 4.8079 3.0726 5.5351 3.7079 3.0588 2.9595 8.0520 6.0622 2.8902 3.2597 3.2480 6.6648 3.1989 5.0377 2.9477 4.4869 4.7059 5.4684 6.3368 3.6715 1.7367 4.0738 6.1903 3.8441 1.8418 1.7668 1.2756 3.4394 1.6628 2.7288 5.5341 2.1308 2.3052 2.0106 4.9139 2.8831 1.6996 2.1846 1.8564 4.0558 1.8257 2.0518 3.3797 2.2539 2.7759 1.9432 1.4609 2.6750 1.2601 1.4748 1.3114 1.5405 1.2619 1.2334 1.2154 1.2126 2.5092 2.7342 1.2490 1.1882 1.1181 1.0476 1.0461 1.0421 3.4923 1.0716 1.0607 1.1180 2.4461 5.3816 8.4415 6.7662 6.8276 1.0359 1.0357 1.0383 1.0624 1.0621 1.0640 1.1022 1.1005 1.0983 1.1019 1.0994 1.0997 1.1023 1.0992 1.0982 1.0957 1.0764 0.0006 0.0017 0.0019 0.0039 0.0063 0.0090 0.0088 0.0122 0.0354 0.0498 0.0489 0.0417 0.0473 0.0348 0.0549 0.1601 0.1099 0.2223 0.1950 0.1789 0.2023 0.5961 0.5333 0.2908 0.3506 0.3695 0.8520 0.4482 0.7518 0.5704 0.8860 0.9681 1.2003 1.5124 0.9863 0.4806 1.2270 1.9671 1.2393 0.6466 0.6548 0.4871 1.4810 0.7609 1.3115 2.7002 1.1180 1.2760 1.1294 3.0206 1.8036 1.0686 1.4892 1.2743 2.8251 1.2986 1.5777 2.7185 1.9057 2.3720 1.7252 1.3941 2.6206 1.2577 1.5166 1.4087 1.6604 1.4061 1.3754 1.3740 1.3830 2.9754 3.2798 1.5382 1.4778 1.3941 1.3288 1.3297 1.3273 4.4697 1.3796 1.3741 1.5343 3.4029 7.9692 12.7444 10.7944 11.3552 5.4299 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