Gaussian 09 GINC-KIMIK2121 CBGUSER 000011005 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.14859999999993 0 1 AuxInfo=1/0/N:15,13,11,9,7,5,3,4,6,8,10,12,14,16,1,2/CRV:14.3,16.1/rA:44OO1CCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s2s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8199.inp" -scrdir="/scratch/" chk=000011005.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000011005 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 44 16 4 5 17 18 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 16 39 40 41 42 43 1.359 0.9809 1.2231 1.5304 1.5304 1.0966 1.0968 1.5299 1.0967 1.0966 1.53 1.0966 1.0966 1.532 1.0969 1.0971 1.5315 1.0969 1.0971 1.5321 1.0976 1.0975 1.5324 1.0974 1.0972 1.5324 1.0968 1.0971 1.5302 1.0974 1.0975 1.5297 1.0972 1.0971 1.5207 1.0964 1.0963 1.5128 1.0958 1.0959 1.0945 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 16 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 11 11 11 15 15 37 12 12 12 16 16 39 13 13 13 41 41 42 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 44 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 41 42 43 42 43 43 2 14 14 111.8598 111.299 109.6354 109.5002 109.638 109.5019 107.1744 111.225 109.7482 109.6112 109.4337 109.548 107.186 111.203 109.6186 109.7506 109.5536 109.4377 107.1897 113.5014 109.5097 109.158 108.8302 108.8818 106.737 113.4198 109.5279 109.1485 108.8311 108.9436 106.7532 115.851 108.7062 108.4311 108.3646 108.7799 106.299 115.7543 108.553 108.8404 108.2851 108.6875 106.3184 113.3903 109.2008 108.7183 109.3756 109.1483 106.7947 115.6285 108.6084 108.4101 108.8805 108.606 106.3143 112.3609 109.4937 109.4096 109.2356 109.6804 106.4875 113.502 109.238 109.2232 108.8081 109.0139 106.841 113.2063 109.6168 109.3779 107.8251 107.9006 108.8115 110.8746 110.8955 110.3431 108.2946 108.1756 108.1596 123.0086 111.4148 125.5674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 44 44 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 12 12 39 39 40 40 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 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 2 14 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 41 42 43 41 42 43 41 42 43 1 2 1 2 1 2 -0.3908 -179.3452 -178.7021 -57.4598 60.0039 59.8259 -178.9317 -61.4681 -57.4923 63.75 -178.7863 178.6989 -60.0095 57.4644 -59.8307 61.4609 178.9347 57.4901 178.7817 -63.7445 -178.6729 -56.8385 59.6825 59.9008 -178.2648 -61.7438 -57.342 64.4924 -178.9866 178.6972 56.9044 -59.641 57.3676 -64.4252 179.0294 -59.8853 178.3219 61.7766 -176.4605 -54.206 60.955 61.3274 -176.4182 -61.2571 -54.6618 67.5926 -177.2463 176.427 54.4647 -60.8554 -61.3921 176.6456 61.3255 54.6507 -67.3116 177.3683 -177.5971 60.1682 -56.0028 59.9677 -62.2671 -178.4381 -55.1969 -177.4316 66.3974 -177.6861 59.6146 -55.502 -55.5812 -178.2805 66.6029 59.5156 -63.1837 -178.3003 176.2803 54.7113 -61.6438 -61.5821 176.8489 60.4938 54.927 -66.6421 177.0029 178.1069 56.4984 -60.0311 -59.3381 179.0534 62.5239 56.0271 -65.5814 177.8892 179.7416 59.318 -59.907 -58.5422 -178.9658 61.8092 57.8195 -62.6041 178.1709 60.0997 -60.2446 179.9308 -178.0521 61.6036 -58.221 -61.8788 177.7769 57.9523 176.32 -2.6021 -62.2431 118.8349 55.1317 -123.7904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 57036 LenC2= 8414 LenP2D= 26290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.08D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00311 0.00339 0.00340 0.00344 0.00351 0.00354 0.00364 0.00365 0.00372 0.00378 0.00455 0.00494 0.02211 0.03439 0.03446 0.03448 0.03452 0.03453 0.03456 0.03459 0.03492 0.03534 0.03548 0.03569 0.03938 0.04504 0.04616 0.04796 0.04799 0.04805 0.04806 0.04809 0.04813 0.04817 0.04827 0.04857 0.04887 0.05194 0.05537 0.05629 0.08249 0.08378 0.08437 0.08456 0.08457 0.08459 0.08463 0.08464 0.08466 0.08479 0.08529 0.09488 0.12164 0.12238 0.12273 0.12284 0.12285 0.12295 0.12297 0.12299 0.12302 0.12318 0.12328 0.13294 0.14911 0.16002 0.16042 0.16185 0.19348 0.21394 0.21883 0.21908 0.21909 0.21909 0.21910 0.21914 0.21978 0.21994 0.22217 0.22270 0.24242 0.25641 0.28932 0.29217 0.29241 0.29269 0.29285 0.29387 0.29394 0.29422 0.29429 0.29606 0.30147 0.32078 0.32649 0.33782 0.33959 0.33964 0.33966 0.33971 0.33982 0.33994 0.34002 0.34005 0.34012 0.34013 0.34024 0.34032 0.34041 0.34047 0.34059 0.34060 0.34061 0.34066 0.34090 0.34095 0.34130 0.34247 0.34289 0.34296 0.34360 0.35422 0.38624 0.51100 0.82259 RFO step: Lambda=-2.35031145D-09. 1 2 0.00017182 0.00000002 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.65949 1.88209 2.36238 2.92033 2.92029 2.09818 2.09820 2.92023 2.09800 2.09802 2.92043 2.09814 2.09812 2.92009 2.09820 2.09822 2.92055 2.09818 2.09820 2.92001 2.09753 2.09755 2.92050 2.09823 2.09826 2.91855 2.09843 2.09844 2.92146 2.09827 2.09828 2.91081 2.09167 2.09184 2.91808 2.09626 2.09630 2.86435 2.09359 2.09408 2.09106 2.09106 2.08945 1.90196 1.97870 1.90686 1.90694 1.90674 1.90679 1.85364 1.97796 1.90691 1.90689 1.90717 1.90714 1.85365 1.97838 1.90706 1.90706 1.90682 1.90681 1.85355 1.97788 1.90650 1.90660 1.90734 1.90750 1.85393 1.97879 1.90684 1.90689 1.90681 1.90685 1.85348 1.97673 1.90740 1.90735 1.90732 1.90722 1.85379 1.97879 1.90696 1.90697 1.90670 1.90673 1.85351 1.97093 1.90527 1.90513 1.91235 1.91180 1.85472 1.97845 1.90804 1.90809 1.90577 1.90587 1.85344 1.95685 1.91777 1.91741 1.90950 1.90969 1.84951 1.97207 1.90480 1.90471 1.91218 1.91227 1.85406 1.97841 1.93951 1.93775 1.88159 1.87983 1.84017 1.93644 1.93647 1.94752 1.87758 1.88153 1.88152 2.12224 1.93626 2.22469 0.00143 -3.13890 3.14156 -1.01054 1.01053 1.01056 -3.14154 -1.12047 -1.01050 1.12059 -3.14153 -3.14157 -1.01053 1.01060 -1.01050 1.12053 -3.14152 1.01041 3.14144 -1.12061 -3.14049 -1.00953 1.01148 1.01176 -3.14048 -1.11946 -1.00959 1.12136 -3.14081 3.14110 1.00996 -1.01087 1.00993 -1.12121 3.14115 -1.01093 3.14112 1.12029 -3.14117 -1.01038 1.01139 1.01153 -3.14086 -1.11909 -1.01045 1.12034 -3.14107 3.14110 1.01001 -1.01097 -1.01094 3.14116 1.12019 1.00985 -1.12123 3.14097 -3.13923 1.01219 -1.00827 1.01312 -1.11865 -3.13911 -1.00853 -3.14029 1.12243 3.14076 1.01032 -1.01181 -1.01119 3.14155 1.11942 1.00951 -1.12094 3.14012 -3.14015 1.01557 -1.01268 -1.01236 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0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00003 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00006 -0.00006 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00009 0.00009 0.00008 0.00009 0.00010 0.00009 0.00008 0.00009 0.00008 -0.00013 -0.00013 -0.00013 -0.00013 -0.00014 -0.00013 -0.00013 -0.00013 -0.00012 0.00015 0.00015 0.00015 0.00015 0.00015 0.00015 0.00016 0.00016 0.00016 -0.00011 -0.00013 -0.00013 -0.00013 -0.00014 -0.00014 -0.00012 -0.00013 -0.00013 0.00009 0.00009 0.00009 0.00009 0.00010 0.00010 0.00008 0.00009 0.00009 -0.00007 -0.00007 -0.00007 -0.00006 -0.00007 -0.00006 -0.00006 -0.00007 -0.00006 0.00006 0.00005 0.00005 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 -0.00022 -0.00016 -0.00020 -0.00023 -0.00017 -0.00022 -0.00025 -0.00019 0.00003 0.00003 0.00004 0.00003 0.00002 0.00003 0.00003 0.00003 0.00004 -0.00007 -0.00008 -0.00008 -0.00009 -0.00007 -0.00008 2.65942 1.88209 2.36243 2.92033 2.92029 2.09818 2.09820 2.92022 2.09800 2.09802 2.92043 2.09814 2.09812 2.92010 2.09820 2.09822 2.92056 2.09818 2.09820 2.92002 2.09753 2.09755 2.92051 2.09823 2.09825 2.91853 2.09843 2.09844 2.92146 2.09826 2.09828 2.91081 2.09168 2.09184 2.91807 2.09626 2.09630 2.86429 2.09360 2.09409 2.09106 2.09106 2.08946 1.90194 1.97870 1.90686 1.90694 1.90674 1.90679 1.85363 1.97797 1.90691 1.90689 1.90717 1.90714 1.85364 1.97840 1.90706 1.90706 1.90682 1.90681 1.85354 1.97789 1.90651 1.90660 1.90733 1.90749 1.85393 1.97880 1.90685 1.90689 1.90680 1.90684 1.85348 1.97673 1.90740 1.90735 1.90730 1.90722 1.85379 1.97880 1.90697 1.90696 1.90669 1.90673 1.85351 1.97092 1.90526 1.90513 1.91237 1.91180 1.85472 1.97846 1.90805 1.90809 1.90577 1.90587 1.85345 1.95685 1.91776 1.91743 1.90950 1.90969 1.84950 1.97207 1.90480 1.90470 1.91218 1.91228 1.85406 1.97842 1.93948 1.93773 1.88163 1.87986 1.84015 1.93644 1.93647 1.94753 1.87757 1.88153 1.88152 2.12224 1.93631 2.22463 0.00142 -3.13893 3.14157 -1.01053 1.01054 1.01057 -3.14153 -1.12047 -1.01049 1.12060 -3.14152 -3.14148 -1.01044 1.01068 -1.01042 1.12063 -3.14144 1.01049 3.14153 -1.12053 -3.14062 -1.00967 1.01135 1.01162 -3.14061 -1.11959 -1.00972 1.12123 -3.14094 3.14125 1.01012 -1.01072 1.01007 -1.12106 3.14129 -1.01078 3.14128 1.12045 -3.14128 -1.01051 1.01127 1.01141 -3.14100 -1.11923 -1.01056 1.12021 -3.14120 3.14118 1.01010 -1.01087 -1.01084 3.14126 1.12029 1.00993 -1.12115 3.14106 -3.13930 1.01212 -1.00834 1.01306 -1.11871 -3.13917 -1.00859 -3.14036 1.12237 3.14082 1.01037 -1.01176 -1.01113 -3.14158 1.11947 1.00956 -1.12089 3.14017 -3.14016 1.01555 -1.01268 -1.01238 -3.13985 1.11509 1.01582 -1.11165 -3.13989 3.14095 1.00898 -1.01020 -1.01051 3.14070 1.12152 1.00911 -1.12287 3.14114 -3.13342 1.02746 -1.01471 -1.00124 -3.12355 1.11747 1.01788 -1.10443 3.13658 1.04204 -1.04412 3.14055 -3.11331 1.08371 -1.01480 -1.08574 3.11129 1.01277 -3.12558 0.01735 -0.97119 2.17174 1.00673 -2.13353 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000002 0.001178 0.000172 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.103343e-09 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 44 16 4 5 17 18 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 16 39 40 41 42 43 1.4073 0.996 1.2501 1.5454 1.5454 1.1103 1.1103 1.5453 1.1102 1.1102 1.5454 1.1103 1.1103 1.5452 1.1103 1.1103 1.5455 1.1103 1.1103 1.5452 1.11 1.11 1.5455 1.1103 1.1103 1.5444 1.1104 1.1104 1.546 1.1104 1.1104 1.5403 1.1069 1.107 1.5442 1.1093 1.1093 1.5157 1.1079 1.1081 1.1065 1.1065 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 16 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 11 11 11 15 15 37 12 12 12 16 16 39 13 13 13 41 41 42 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 44 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 41 42 43 42 43 43 2 14 14 108.9744 113.3711 109.2548 109.2598 109.2483 109.2511 106.2059 113.3287 109.258 109.257 109.273 109.2708 106.2061 113.3529 109.2668 109.2663 109.2528 109.2524 106.2006 113.3241 109.2345 109.2403 109.2827 109.2914 106.2221 113.3764 109.2539 109.2567 109.252 109.2543 106.1967 113.2583 109.286 109.2833 109.2812 109.2754 106.2144 113.3765 109.261 109.2611 109.2458 109.2474 106.1984 112.9262 109.1637 109.1559 109.5697 109.5379 106.2677 113.357 109.3228 109.3257 109.1926 109.1984 106.1944 112.1195 109.8801 109.8594 109.4063 109.4174 105.9694 112.991 109.1373 109.1317 109.5596 109.5653 106.2298 113.3546 111.1259 111.0251 107.8073 107.7063 105.4339 110.9496 110.9513 111.5848 107.5772 107.8038 107.8033 121.5952 110.9393 127.4654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 44 44 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 12 12 39 39 40 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 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 2 14 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 41 42 43 41 42 43 41 42 43 1 2 1 2 1 0.0821 -179.8459 179.998 -57.8996 57.8992 57.9007 -179.9969 -64.1981 -57.8976 64.2048 -179.9964 -179.9985 -57.8992 57.9031 -57.8976 64.2017 -179.996 57.8922 179.9915 -64.2062 -179.9366 -57.842 57.9535 57.9694 -179.9361 -64.1406 -57.8455 64.2491 -179.9554 179.9716 57.8666 -57.9185 57.8645 -64.2405 179.9744 -57.9222 179.9728 64.1877 -179.9757 -57.8906 57.9484 57.9566 -179.9582 -64.1192 -57.8943 64.1909 -179.9701 179.9716 57.8694 -57.9241 -57.9224 179.9754 64.1819 57.8603 -64.2419 179.9646 -179.8647 57.9942 -57.7698 58.0474 -64.0937 -179.8577 -57.7845 -179.9256 64.3104 179.9524 57.8869 -57.9724 -57.937 -180.0025 64.1382 57.8404 -64.2251 179.9156 -179.9171 58.1878 -58.0224 -58.0041 -179.8992 63.8906 58.2027 -63.6923 -179.9025 179.9636 57.8106 -57.8801 -57.8983 179.9487 64.258 57.8176 -64.3354 179.9739 -179.5205 58.8819 -58.1293 -57.3551 -178.9527 64.0361 58.3326 -63.2651 179.7237 59.7028 -59.8254 179.9384 -178.3813 62.0906 -58.1456 -62.2102 178.2617 58.0254 -179.0787 0.9986 -55.6407 124.4366 57.6856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:15,13,11,9,7,5,3,4,6,8,10,12,14,16,1,2/CRV:14.3,16.1/rA:44OO1CCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s2s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270191 0.000000 10.033247 9.206487 0.000000 8.804938 7.800453 1.530393 0.000000 11.323919 10.303968 1.530397 2.526991 0.000000 7.508688 6.771483 2.525498 1.529940 3.886323 0.000000 12.558372 11.680589 2.525184 3.886121 1.529956 5.050267 0.000000 6.253195 5.299166 3.908789 2.560654 5.087383 1.531970 6.400526 0.000000 13.874559 12.853137 3.907432 5.085847 2.559112 6.399343 1.531541 7.645713 0.000000 4.917326 4.376686 5.121579 3.953169 6.442455 2.596331 7.645692 1.532059 8.979555 0.000000 15.152627 14.240165 5.119806 6.440729 3.951517 7.644216 2.594888 8.979271 1.532408 10.238695 0.000000 3.734752 2.857207 6.442448 5.120655 7.647633 3.954788 8.951117 2.561116 10.206354 1.532354 11.535176 0.000000 16.461450 15.431163 6.464415 7.675116 5.148829 8.974103 3.973335 10.234795 2.591956 11.559564 1.530191 12.794948 0.000000 2.374123 2.436594 7.663334 6.454375 8.965956 5.137947 10.188168 3.919295 11.512192 2.543938 12.781804 1.529700 14.096214 0.000000 17.700178 16.767872 7.668973 8.975504 6.467742 10.191833 5.145168 11.520801 3.942302 12.784539 2.551422 14.077904 1.520664 15.328262 0.000000 1.358957 1.223119 8.964749 7.660095 10.187060 6.456047 11.480929 5.100245 12.745727 3.901214 14.068816 2.540112 15.334803 1.512773 16.613356 0.000000 10.089527 9.409454 1.096621 2.161616 2.161653 2.763346 2.763023 4.188443 4.187466 5.257646 5.256215 6.623688 6.657214 7.748933 7.779654 9.089491 0.000000 10.106110 9.423498 1.096792 2.160016 2.160042 2.742714 2.742316 4.187190 4.185925 5.218436 5.216413 6.617686 6.618743 7.738216 7.710154 9.096948 1.765174 0.000000 8.948540 7.789603 2.163078 1.096651 2.747947 2.158663 4.165019 2.804392 5.201848 4.222792 6.598074 5.240367 7.733219 6.632604 9.071071 7.750446 3.068262 2.515919 0.000000 8.907366 7.757078 2.161273 1.096576 2.766077 2.160069 4.189730 2.786324 5.221443 4.246485 6.644305 5.227915 7.785099 6.621780 9.146327 7.721598 2.500726 3.065880 1.765156 0.000000 11.425837 10.293097 2.161401 2.766252 1.096616 4.189995 2.160185 5.223091 2.784826 6.645902 4.245205 7.740635 5.281041 9.108392 6.674057 10.255286 2.500853 3.066000 3.086750 2.552103 0.000000 11.423103 10.283035 2.163039 2.747982 1.096554 4.165172 2.158657 5.203594 2.802515 6.599991 4.220835 7.716223 5.252901 9.082774 6.616651 10.242452 3.068225 2.515895 2.512383 3.086622 1.765153 0.000000 7.587478 7.058329 2.737619 2.159821 4.170665 1.096900 5.161546 2.152877 6.568193 2.851018 7.725892 4.250710 9.107463 5.266111 10.265348 6.635447 2.519701 3.041756 3.064113 2.517665 4.381237 4.695150 0.000000 7.619869 7.068589 2.754961 2.155462 4.166167 1.097098 5.157946 2.153688 6.563975 2.801978 7.702640 4.244409 9.076000 5.264446 10.214987 6.649029 3.104338 2.515771 2.492609 3.062174 4.713256 4.341696 1.760660 0.000000 12.595845 11.839783 2.738031 4.171004 2.160098 5.162288 1.096941 6.569784 2.152542 7.727880 2.849658 9.077120 4.285063 10.244255 5.307745 11.573258 2.520075 3.042322 4.695519 4.381291 2.517623 3.064286 5.037785 5.333252 0.000000 12.608082 11.839098 2.754082 4.165435 2.155355 5.157317 1.097099 6.564495 2.154110 7.703589 2.800911 9.067661 4.230540 10.236442 5.221960 11.574013 3.103351 2.514685 4.341160 4.712530 3.062191 2.492710 5.331658 5.028950 1.760880 0.000000 6.468741 5.273106 4.182211 2.750173 5.173574 2.151757 6.557929 1.097550 7.700008 2.147414 9.077143 2.788867 10.257330 4.222340 11.580472 5.240483 4.706513 4.387879 2.543899 3.049711 5.356731 5.055989 3.053128 2.519670 6.899706 6.675453 0.000000 6.376759 5.235188 4.196838 2.798143 5.223292 2.148181 6.594873 1.097527 7.749270 2.152769 9.134510 2.758293 10.330889 4.166916 11.664048 5.179386 4.357654 4.718775 3.160645 2.575657 5.126494 5.415755 2.471573 3.051514 6.700099 6.929839 1.756507 0.000000 13.936592 12.807600 4.178865 5.170745 2.747697 6.554780 2.149324 7.698695 1.097446 9.075654 2.146610 10.234322 2.794364 11.585154 4.202958 12.767302 4.703889 4.383264 5.052759 5.355005 3.049466 2.540615 6.896323 6.671969 3.051450 2.515957 7.595829 7.845381 0.000000 13.973166 12.867629 4.201480 5.227175 2.801631 6.599592 2.152846 7.754782 1.097188 9.140463 2.151632 10.294803 2.830187 11.638278 4.247717 12.818717 4.363758 4.722891 5.418158 5.130349 2.579377 3.161457 6.705331 6.934890 2.477672 3.055239 7.850550 7.702323 1.756375 0.000000 5.083462 4.793434 5.260580 4.243331 6.625297 2.847873 7.736110 2.157660 9.108982 1.096813 10.299273 2.160160 11.649876 2.796448 12.818527 4.199449 5.481950 5.126862 4.390976 4.775451 6.996538 6.709659 3.220324 2.611812 7.873076 7.637873 2.482937 3.057457 9.161967 9.396450 0.000000 4.998677 4.800659 5.236166 4.251310 6.636069 2.809201 7.731672 2.151623 9.120152 1.097051 10.314329 2.157419 11.683227 2.740783 12.858580 4.163219 5.142099 5.371150 4.761432 4.473152 6.799366 6.963083 2.623002 3.084437 7.657874 7.821609 3.049746 2.510162 9.344366 9.246143 1.761212 0.000000 15.229695 14.418687 5.261622 6.655637 4.265779 7.758268 2.832958 9.143581 2.150740 10.342789 1.097367 11.678244 2.152312 12.871152 2.784701 14.190662 5.167269 5.407343 6.982127 6.809398 4.473074 4.774931 7.683811 7.856391 2.647398 3.126292 9.368846 9.256410 3.048431 2.485530 10.441982 10.301819 0.000000 15.159013 14.334345 5.208328 6.581474 4.206579 7.683752 2.798991 9.063329 2.148236 10.248600 1.097452 11.591134 2.148833 12.786009 2.754891 14.109572 5.419038 5.071812 6.676918 6.955669 4.744142 4.371344 7.811825 7.585014 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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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13229 0.85943 0.95192 0.86744 1.00116 1.21003 1.26677 0.18459 0.41453 0.50892 1.13248 0.85921 0.97520 0.83848 1.31324 1.07121 1.01507 0.44566 0.19891 0.36718 1.17427 0.81419 0.72510 0.60309 0.86838 0.88356 0.92144 0.04925 0.13923 0.22127 1.17426 0.81419 0.72513 0.60329 0.86785 0.88421 0.92207 0.04957 0.13836 0.22288 1.17426 0.81419 0.72520 0.60283 0.86800 0.88420 0.92180 0.04960 0.13909 0.22261 1.17427 0.81419 0.72492 0.60353 0.86697 0.88511 0.92136 0.04843 0.14428 0.21505 1.17427 0.81419 0.72514 0.60244 0.86713 0.88475 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9.338208 0.000000 8.884233 7.911215 1.545372 0.000000 11.456988 10.471643 1.545352 2.582822 0.000000 7.548925 6.842327 2.582166 1.545319 3.965665 0.000000 12.713647 11.871719 2.582598 3.966004 1.545426 5.164765 0.000000 6.320393 5.373266 3.965123 2.581990 5.164812 1.545244 6.511505 0.000000 14.033626 13.041225 3.966149 5.165885 2.583063 6.512182 1.545491 7.747874 0.000000 4.968044 4.447844 5.163086 3.964305 6.510477 2.580920 7.745684 1.545205 9.077537 0.000000 15.296726 14.423209 5.165691 6.512835 3.966464 7.747857 2.583093 9.078908 1.545462 10.328777 0.000000 3.789163 2.917531 6.504824 5.157292 7.740112 3.959626 9.071502 2.575305 10.323174 1.544431 11.645750 0.000000 16.612437 15.615342 6.513061 7.749088 5.166266 9.079574 3.966789 10.331078 2.583204 11.651862 1.545968 12.906376 0.000000 2.408902 2.483044 7.722260 6.488426 9.054833 5.140098 10.304854 3.944127 11.628683 2.559184 12.887944 1.540334 14.206061 0.000000 17.873389 16.978718 7.742382 9.074438 6.507765 10.324546 5.159785 11.647356 3.961708 12.905463 2.576697 14.217221 1.544179 15.464624 0.000000 1.407343 1.250118 9.037139 7.710534 10.293309 6.469223 11.611904 5.128624 12.876338 3.921570 14.190036 2.553666 15.459521 1.515748 16.763621 0.000000 10.189522 9.542978 1.110311 2.180054 2.179951 2.810591 2.810973 4.252406 4.253413 5.280604 5.283414 6.683738 6.691661 7.800182 7.820700 9.161526 0.000000 10.188736 9.552651 1.110322 2.180125 2.179996 2.810648 2.810979 4.253134 4.253731 5.280988 5.283417 6.685374 6.692176 7.800959 7.820763 9.165379 1.775874 0.000000 9.018775 7.894148 2.180022 1.110213 2.811418 2.180170 4.253786 2.811192 5.284175 4.252671 6.692110 5.275868 7.828632 6.669843 9.204570 7.796489 3.095533 2.535621 0.000000 9.019712 7.882527 2.180019 1.110226 2.811404 2.180151 4.253756 2.810193 5.283908 4.252250 6.692073 5.273871 7.828169 6.668986 9.204480 7.792026 2.535488 3.095589 1.775722 0.000000 11.562678 10.450284 2.180174 2.811578 1.110289 4.253700 2.180059 5.282884 2.811330 6.690017 4.254062 7.818576 5.283799 9.185393 6.687581 10.354803 2.535575 3.095639 3.134635 2.583147 0.000000 11.561984 10.459100 2.180160 2.811596 1.110277 4.253729 2.180044 5.283451 2.811769 6.690314 4.254054 7.819962 5.284430 9.186050 6.687646 10.358203 3.095590 2.535640 2.583193 3.134662 1.775759 0.000000 7.628476 7.120633 2.809801 2.179751 4.252416 1.110321 5.281551 2.180310 6.689978 2.809949 7.825678 4.248510 9.207429 5.257737 10.382226 6.643218 2.580933 3.132672 3.095453 2.535694 4.445677 4.787095 0.000000 7.626320 7.132135 2.810767 2.179832 4.253116 1.110330 5.282607 2.180429 6.691037 2.809601 7.826757 4.249744 9.208737 5.257784 10.383360 6.647261 3.134116 2.582039 2.535073 3.095504 4.787696 4.445953 1.776078 0.000000 12.759769 12.033041 2.810838 4.253373 2.180088 5.282235 1.110310 6.689930 2.180120 7.824033 2.811818 9.200199 4.254386 10.362881 5.277209 11.708503 2.582051 3.133615 4.787698 4.446276 2.535780 3.095567 5.162983 5.460989 0.000000 12.759634 12.041065 2.811292 4.253709 2.180132 5.282745 1.110319 6.690772 2.180157 7.824778 2.811372 9.201801 4.254599 10.363955 5.276821 11.711953 3.134332 2.582542 4.446442 4.787974 3.095616 2.535455 5.460282 5.164581 1.775765 0.000000 6.507102 5.346610 4.253361 2.810664 5.283337 2.180090 6.691370 1.109967 7.827875 2.179993 9.209115 2.803665 10.391578 4.234839 11.749817 5.255699 4.787134 4.446713 2.582897 3.132927 5.461865 5.166089 3.095740 2.536179 7.042352 6.815835 0.000000 6.509133 5.331132 4.252962 2.811077 5.283230 2.180061 6.690849 1.109975 7.827415 2.179925 9.208541 2.801510 10.390857 4.234262 11.749174 5.250223 4.444890 4.787430 3.135195 2.582251 5.165396 5.462898 2.535522 3.095810 6.814155 7.042659 1.775421 0.000000 14.119637 13.031193 4.254036 5.284035 2.811532 6.691674 2.180256 7.827545 1.110336 9.207536 2.180034 10.383279 2.811774 11.731310 4.250638 12.928386 4.787864 4.446883 5.166405 5.462637 3.134005 2.583212 7.042119 6.815548 3.095728 2.536005 7.749301 7.949751 0.000000 14.120186 13.024331 4.254032 5.284246 2.811967 6.691642 2.180268 7.827306 1.110349 9.207305 2.180064 10.382340 2.811048 11.730779 4.250551 12.925738 4.446116 4.788148 5.463442 5.166343 2.583197 3.135410 6.814466 7.043099 2.535566 3.095770 7.949810 7.748591 1.775830 0.000000 5.086286 4.882209 5.279797 4.250327 6.687864 2.808407 7.823397 2.178822 9.205143 1.110442 10.386724 2.183401 11.751272 2.789384 12.951190 4.209707 5.458937 5.161565 4.442814 4.785067 7.040123 6.812146 3.133144 2.579526 7.944850 7.744108 2.533560 3.094640 9.296099 9.464322 0.000000 5.090930 4.868105 5.277469 4.249284 6.686138 2.806527 7.820909 2.178726 9.202974 1.110448 10.384159 2.182995 11.748784 2.790464 12.948542 4.205320 5.158793 5.455787 4.784513 4.442933 6.811161 7.038765 2.577861 3.129565 7.740842 7.942387 3.094619 2.534841 9.462435 9.294248 1.776799 0.000000 15.336396 14.557717 5.284724 6.693067 4.255398 7.827927 2.812667 9.209081 2.181048 10.388957 1.110356 11.747644 2.179802 12.935696 2.803008 14.270558 5.166500 5.462858 7.044851 6.817585 4.448400 4.789380 7.747431 7.949338 2.584449 3.134920 9.468544 9.300010 3.096256 2.536711 10.479671 10.325289 0.000000 15.336658 14.564451 5.285485 6.693504 4.255598 7.828717 2.813384 9.209936 2.181089 10.389926 1.110362 11.749152 2.179883 12.936943 2.802469 14.273655 5.464237 5.167278 6.817558 7.045234 4.789567 4.447813 7.949250 7.749317 3.136774 2.584736 9.301401 9.468819 2.536135 3.096313 10.328843 10.477766 1.775809 0.000000 4.090055 2.834940 6.691658 5.283804 7.827540 4.255024 9.208601 2.812710 10.390811 2.184730 11.754614 1.106866 12.962015 2.175033 14.308269 2.784599 6.815153 7.043981 5.463247 5.164974 7.748120 7.950109 4.448199 4.790077 9.298356 9.467693 3.134952 2.582725 10.483461 10.331315 3.100516 2.543079 11.826526 11.960268 0.000000 4.086054 2.858980 6.692259 5.283023 7.827420 4.255244 9.209391 2.811133 10.391153 2.184532 11.755509 1.106956 12.962701 2.175243 14.309268 2.792334 7.043007 6.818872 5.166205 5.458692 7.947332 7.749391 4.789191 4.451480 9.466910 9.301735 2.583319 3.129346 10.332598 10.482073 2.544621 3.100124 11.959673 11.829496 1.767681 0.000000 16.682427 15.604183 6.689513 7.825526 5.281335 9.206407 4.251751 10.388168 2.808796 11.750675 2.178297 12.951728 1.109295 14.287449 2.182194 15.500139 7.040686 6.814090 7.746926 7.946940 5.459278 5.163734 9.463580 9.297030 4.785926 4.445197 10.329821 10.480414 2.580522 3.131025 11.820050 11.950315 3.093528 2.533873 13.033534 12.913114 0.000000 16.682601 15.598460 6.689252 7.825636 5.281664 9.206112 4.251531 10.387890 2.809260 11.750215 2.178239 12.950838 1.109314 14.286729 2.182282 15.497759 6.812597 7.040932 7.948109 7.746566 5.163420 5.461100 9.295119 9.464569 4.443884 4.785927 10.481011 10.328813 3.133028 2.580223 11.952310 11.817284 2.533182 3.093554 12.911537 13.032916 1.774535 0.000000 2.614032 3.181037 7.832268 6.697478 9.214343 5.288952 10.395105 4.261080 11.760023 2.818348 12.966255 2.197759 14.319341 1.107882 15.534696 2.133539 7.952831 7.752860 6.822757 7.049181 9.473372 9.306145 5.467011 5.170825 10.485696 10.335400 4.454690 4.794593 11.832335 11.964213 2.591309 3.141436 13.040198 12.920136 3.104734 2.551937 14.376160 14.484436 0.000000 2.628315 3.169421 7.823417 6.691149 9.206997 5.280609 10.385996 4.256396 11.752004 2.811012 12.956995 2.196679 14.310838 1.108140 15.525300 2.132408 7.743086 7.942084 7.044033 6.818935 9.300598 9.466904 5.162171 5.455273 10.325122 10.475707 4.791022 4.453904 11.956884 11.825541 3.128987 2.584346 12.909559 13.030797 2.555472 3.104317 14.476770 14.368172 1.763183 0.000000 17.946377 17.130106 7.861161 9.241948 6.724102 10.423717 5.317003 11.786881 4.283637 12.992661 2.842463 14.338842 2.197909 15.543444 1.106542 16.870095 7.782109 7.982880 9.499872 9.331764 6.846723 7.074076 10.363042 10.515833 5.200060 5.495584 11.990939 11.857522 4.814336 4.473365 13.065541 12.940901 2.615618 3.163211 14.404449 14.514705 3.108322 2.548608 15.636088 15.525175 0.000000 17.947190 17.136121 7.862359 9.242671 6.724594 10.424953 5.318151 11.787980 4.283930 12.994053 2.843447 14.340525 2.197932 15.545084 1.106544 16.873189 7.984871 7.783399 9.331843 9.500475 7.074464 6.846267 10.516411 10.365436 5.498159 5.200860 11.858945 11.991381 4.472625 4.814499 12.944961 13.064298 3.165676 2.616132 14.515374 14.407354 2.547757 3.108387 15.536258 15.627399 1.785612 0.000000 18.793864 17.819934 8.673462 9.945269 7.363365 11.250578 6.100329 12.526703 4.782170 13.828395 3.540599 15.101720 2.205281 16.385765 1.105692 17.653901 8.791059 8.791626 10.022585 10.022057 7.466418 7.467071 11.340340 11.341781 6.267057 6.267302 12.588929 12.588047 4.940151 4.939364 13.901230 13.898493 3.819499 3.819657 15.160293 15.161280 2.531499 2.530840 16.479061 16.470038 1.787506 1.787502 0.000000 0.995961 2.389297 10.965328 9.667061 12.248712 8.387038 13.545579 7.087052 14.830991 5.813557 16.127092 4.516390 17.413655 3.274706 18.702827 1.970796 11.052192 11.053736 9.753770 9.752077 12.316234 12.317615 8.501601 8.502412 13.615503 13.617217 7.203746 7.202374 14.888080 14.886974 5.979992 5.980619 16.187216 16.188961 4.688911 4.689583 17.459557 17.458394 3.531799 3.540323 18.793275 18.795289 19.604411 0.000000 4.1258198 0.0660968 0.0654024 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= 192 192 194 194 194 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 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= 11628 NPrTT= 57036 LenC2= 8354 LenP2D= 26072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.13D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 190 190 192 194 194 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -699.280068721815 -699.468134160582 -0.188065438767 -699.661672222683 -0.193538062101 -698.346435368320 1.315236854363 -699.650250215574 -1.303814847254 -699.803435870386 -0.153185654812 -699.803567636686 -0.000131766300 -699.804030583064 -0.000462946378 -699.804041237709 -0.000010654646 -699.804416206339 -0.000374968630 -699.804415995648 0.000000210691 -699.804416334146 -0.000000338498 -699.804416358484 -0.000000024338 -699.804416368024 -0.000000009540 -699.804416368582 -0.000000000558 -699.804416368588 -0.000000000006 -699.804416369 16 6.969616914011e+02 -3.621840156993e+03 1.228527673193e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905444. IVT= 161630 IEndB= 161630 NGot= 2818572288 MDV= 2543775893 LenX= 2543775893 LenY= 2543728796 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.90184195e-02 5.68218276e-01 2.08963491e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015906574 0.027517748 0.000906795 -0.005712837 -0.044560465 -0.001397539 -0.000353178 -0.011345964 -0.001050261 -0.003573412 0.008908487 0.000866605 0.003765932 0.008851715 0.001159068 -0.007651818 -0.001090049 -0.001070768 0.007443446 -0.001792805 0.000058364 -0.001137740 -0.003921984 -0.000818459 0.003412776 -0.005561905 -0.000732054 0.001658533 0.001376933 0.001836595 -0.003690938 0.005541522 -0.000103059 0.001205223 -0.002001888 -0.000503453 -0.005978267 -0.003846010 0.000620839 0.001940396 -0.004870301 -0.000316882 0.002469926 0.000914602 0.000138850 0.026724813 0.019220360 0.001157548 0.000085775 0.004932555 0.006052088 0.000209747 0.005492076 -0.005659832 0.000302783 -0.005174376 -0.005989179 -0.000053467 -0.005725105 0.005805970 -0.000334416 -0.005672349 0.005759508 -0.000425279 -0.005202551 -0.006073702 0.001035520 0.005732652 0.006188239 0.001039302 0.005869156 -0.006112602 -0.000918706 0.005852747 0.006115690 -0.000329548 0.005807542 -0.006108980 0.000377008 -0.006276700 -0.005810822 -0.000808322 -0.005546258 0.006273169 -0.000592649 -0.006452565 -0.006165548 -0.000353882 -0.005974294 0.006506640 0.000283436 0.005639826 -0.006638874 -0.000150545 0.006792978 0.005919093 0.001097285 0.006316203 0.006153349 0.000333594 0.006090944 -0.006515846 -0.000113857 -0.004555079 0.004551167 -0.000800571 -0.004905293 -0.004046743 -0.001459478 -0.006379709 -0.005588928 -0.000452974 -0.006053242 0.006071407 -0.001244673 0.007977830 -0.003359563 -0.001604894 0.007896067 0.002577696 0.001783094 0.005381957 0.005188943 0.000929350 0.004930058 -0.005705409 0.007082318 -0.002663703 -0.000306466 -0.009532233 -0.007471361 0.000167346 0.044560465 0.007148083 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -699.813043862354 -699.813080361105 -0.000036498751 -699.813532931850 -0.000452570745 -699.813517584105 0.000015347745 -699.813533252147 -0.000015668041 -699.813534372569 -0.000001120422 -699.813534386113 -0.000000013544 -699.813534386227 -0.000000000114 -699.813534386269 -0.000000000043 -699.813534386 9 6.960336052066e+02 -3.599162907151e+03 1.217764975654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905444. IVT= 161630 IEndB= 161630 NGot= 2818572288 MDV= 2543775893 LenX= 2543775893 LenY= 2543728796 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.808961 -18.767367 -10.037820 -9.916892 -9.895766 -9.891828 -9.887068 -9.885411 -9.884512 -9.883880 -9.883183 -9.882540 -9.882278 -9.881961 -9.881805 -9.876479 -1.014968 -0.935165 -0.737369 -0.726365 -0.713640 -0.695040 -0.671291 -0.643183 -0.612038 -0.580191 -0.550301 -0.524957 -0.515990 -0.510560 -0.505550 -0.503668 -0.442114 -0.438521 -0.425588 -0.415305 -0.410145 -0.400327 -0.382249 -0.377945 -0.374641 -0.362896 -0.359612 -0.356503 -0.343383 -0.340728 -0.332871 -0.323227 -0.318478 -0.313805 -0.303976 -0.297545 -0.289112 -0.285735 -0.279637 -0.279621 -0.277198 -0.274906 -0.272861 -0.272712 -0.269236 -0.267955 -0.248264 -0.232901 -0.050512 0.038822 0.079961 0.086044 0.087230 0.089537 0.093694 0.102869 0.110132 0.119677 0.123368 0.136022 0.136122 0.144735 0.147143 0.147755 0.151956 0.153155 0.160369 0.163799 0.168155 0.174915 0.179699 0.180400 0.182825 0.186452 0.190992 0.191481 0.196358 0.198735 0.200586 0.202547 0.212108 0.215387 0.221593 0.230274 0.232890 0.234404 0.238778 0.243425 0.248633 0.253391 0.258322 0.276577 0.277600 0.280277 0.281846 0.295804 0.303174 0.308884 0.311167 0.312207 0.312514 0.326385 0.330374 0.332787 0.348958 0.358664 0.363582 0.364629 0.384902 0.389331 0.390778 0.391136 0.402284 0.424097 0.426920 0.436489 0.442198 0.463903 0.468420 0.471510 0.489523 0.501061 0.505365 0.508170 0.514544 0.517720 0.521983 0.542125 0.552409 0.557758 0.574285 0.608828 0.624475 0.639822 0.651990 0.714887 0.743901 0.786872 0.804989 0.834427 0.837521 0.852993 0.871949 0.886144 0.906272 0.923776 0.947137 0.949536 0.966339 0.970290 0.974115 0.991904 0.999887 1.002965 1.004941 1.026099 1.027946 1.047513 1.051029 1.083107 1.086547 1.106637 1.110806 1.116840 1.125681 1.145103 1.148339 1.170879 1.176470 1.181132 1.181965 1.182903 1.192776 1.206797 1.214898 1.260952 1.322043 1.343127 1.381890 1.441317 1.506955 1.562283 1.575280 1.678273 22.391284 22.490796 22.531151 22.561958 22.584694 22.606248 22.627499 22.646485 22.661697 22.672744 22.682917 22.692203 22.695573 22.696900 41.452666 41.522007 29.116242 29.117234 15.957874 15.955910 15.958031 15.958100 15.958092 15.958100 15.958935 15.958134 15.958109 15.958237 15.958091 15.958362 15.957943 15.957732 2.510553 2.858891 1.355982 1.329034 1.351300 1.376005 1.404835 1.439436 1.484293 1.544363 1.600965 1.600879 1.216744 1.225915 1.283729 1.243713 1.653460 0.931994 0.837962 0.892079 2.221159 0.959578 1.047659 1.079572 1.119058 1.135809 1.227302 1.236308 1.152532 1.751992 1.475304 1.118733 1.492474 1.211443 1.105765 1.208027 1.112358 1.212361 1.426995 1.264564 1.220347 2.128454 1.168190 1.112575 1.026942 1.004802 1.581984 2.427256 2.264627 1.558289 1.089013 0.986287 0.930711 1.024384 0.925748 1.009280 1.094343 1.030735 1.057774 1.360664 1.411817 1.705947 1.237857 1.101642 1.265486 1.021178 1.081067 1.280997 1.409819 1.283079 1.277275 1.060092 1.030800 1.334296 1.043272 1.090816 1.070843 1.344222 1.143697 1.118968 1.339933 1.326886 1.301787 1.481335 1.590708 1.308532 1.591044 1.523996 1.713093 1.270609 1.478430 1.150410 1.415707 1.576957 1.261664 1.950680 1.066414 1.039775 1.042536 1.377921 1.132082 1.503142 1.338372 1.906935 1.509633 1.396303 1.642868 1.806073 2.055945 1.564980 1.438538 1.581294 1.957937 2.511177 1.367698 2.357664 2.265988 2.371140 1.326141 2.310826 2.720645 3.166999 2.673298 2.256255 1.259317 2.431603 2.680122 2.371956 1.112440 1.150650 2.199941 2.506505 1.926007 1.987975 2.591756 2.006440 2.487960 2.746901 2.586082 2.416832 2.904792 3.052856 2.619945 3.034098 3.045620 3.035512 3.093209 3.129783 2.364307 3.106291 3.136654 3.095309 2.394696 3.115525 3.075300 3.053247 3.080091 2.453658 2.643426 2.589499 2.574724 2.570628 2.602155 2.771445 2.541893 2.552685 2.541746 2.543530 2.557249 2.571015 2.548636 2.548251 2.576164 2.847474 2.606789 2.659874 2.720230 2.875267 2.769893 2.807712 2.875375 4.528214 3.070254 5.153669 57.404763 57.416217 57.416680 57.416561 57.414476 57.410733 57.405266 57.397825 57.388377 57.380808 57.377704 57.374412 57.373710 57.371675 105.854763 105.843189 6.960336052066D+02 PT2220.500S 2017-04-16T22:58:10.000+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 38 39 40 41 42 43 44 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.397088 -0.216655 -0.399779 -0.401812 -0.401792 -0.398103 -0.392760 -0.389674 -0.382194 -0.379158 -0.357262 -0.379674 -0.367512 -0.497156 -0.698444 0.153000 0.204795 0.201966 0.203527 0.203230 0.202796 0.202578 0.199715 0.197629 0.198625 0.195813 0.197587 0.197898 0.189174 0.194553 0.196899 0.190313 0.190217 0.186596 0.217332 0.221544 0.197881 0.199039 0.250079 0.248983 0.211618 0.211377 0.217386 0.376913 0.00000 -9.89183 -9.88707 -9.88541 -9.88451 -9.88388 -9.88318 -9.88254 -9.88228 -9.88196 -9.88181 -9.87648 -1.01497 -0.93517 -0.73737 -0.72636 -0.71364 -0.69504 -0.67129 -0.64318 -0.61204 -0.58019 -0.55030 -0.52496 -0.51599 -0.51056 -0.50555 -0.50367 -0.44211 -0.43852 -0.42559 -0.41530 -0.41014 -0.40033 -0.38225 -0.37795 -0.37464 -0.36290 -0.35961 -0.35650 -0.34338 -0.34073 -0.33287 -0.32323 -0.31848 -0.31381 -0.30398 -0.29755 -0.28911 -0.28573 -0.27964 -0.27962 -0.27720 -0.27491 -0.27286 -0.27271 -0.26924 -0.26795 -0.24826 -0.23290 -0.05051 0.03882 0.07996 0.08604 0.08723 0.08954 0.09369 0.10287 0.11013 0.11968 0.12337 0.13602 0.13612 0.14474 0.14714 0.14775 0.15196 0.15315 0.16037 0.16380 0.16815 0.17491 0.17970 0.18040 0.18283 0.18645 0.19099 0.19148 0.19636 0.19874 0.20059 0.20255 0.21211 0.21539 0.22159 0.23027 0.23289 0.23440 0.23878 0.24342 0.24863 0.25339 0.25832 0.27658 0.27760 0.28028 0.28185 0.29580 0.30317 0.30888 0.31117 0.31221 0.31251 0.32639 0.33037 0.33279 0.34896 0.35866 0.36358 0.36463 0.38490 0.38933 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0.51367 0.29689 0.51369 0.29499 0.51368 0.29518 0.51357 0.29890 0.51356 0.29890 0.51219 0.26946 0.51231 0.27036 0.51420 0.29099 0.51419 0.29101 0.50598 0.24173 0.50585 0.24210 0.51097 0.27947 0.51097 0.27946 0.51143 0.27362 0.47362 0.15147 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 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.418245 -0.231033 -0.385699 -0.386191 -0.384987 -0.384052 -0.381956 -0.385255 -0.372967 -0.368736 -0.353370 -0.376345 -0.356790 -0.487910 -0.696665 0.170608 0.193340 0.193347 0.194396 0.194371 0.193266 0.193280 0.193132 0.193166 0.191770 0.191771 0.196348 0.196372 0.189463 0.189442 0.191316 0.191140 0.187531 0.187534 0.218343 0.217333 0.194807 0.194802 0.252284 0.252055 0.209560 0.209571 0.214946 0.374907 0.00000 1.95281039e-01 5.64461637e-01 -1.97692556e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4964 1.4347 -0.0502 1.5190 -104.1241 -108.8928 -99.8144 -9.7295 0.3323 0.3111 0.1530 -4.6157 4.4627 -9.7295 0.3323 0.3111 -198.9304 -0.0724 -0.1277 12.9803 48.0940 -1.7073 -30.7262 -1.0287 -0.3282 -1.9954 -18742.7104 -428.3045 -187.0515 -352.4871 29.1830 -12.6332 3.7292 19.5160 2.1865 -3796.1262 -3322.3688 -88.7345 17.3124 9.2060 10.5201 0 -699.8135344 8.046E-9 5.738E-6 0.1137597,-3.4316748,3.3179152,-7.2336348,0.2470639,0.2312757 C01 [X(C14H28O2)] 0.195281 0.5644616 -0.0197693 @ 0.000011277 -0.000010874 0.000002346 0.000001644 -0.000023382 -0.000004849 -0.000000292 -0.000001260 0.000000919 -0.000001522 0.000001879 -0.000001267 0.000001254 0.000001844 -0.000001514 0.000004045 -0.000000822 0.000001792 -0.000003488 -0.000002089 0.000001424 -0.000000718 -0.000001468 -0.000000969 -0.000001519 -0.000000418 -0.000001377 -0.000006992 0.000000762 0.000000799 0.000000702 0.000000299 0.000002191 0.000005268 0.000002232 -0.000003699 0.000003492 -0.000000912 -0.000002322 -0.000015470 -0.000012325 0.000000961 -0.000001958 -0.000000168 0.000002098 -0.000008505 0.000045403 -0.000002377 0.000000184 -0.000003207 0.000003181 -0.000000059 0.000002692 0.000004462 -0.000000573 0.000003173 -0.000003529 0.000000406 -0.000002491 -0.000004289 -0.000001082 -0.000002821 -0.000004612 0.000000989 0.000003107 -0.000003740 -0.000001750 -0.000003461 0.000003879 0.000000533 0.000003180 0.000004114 0.000001470 -0.000004067 0.000003564 -0.000000065 0.000003325 0.000004178 -0.000001023 0.000004262 -0.000003819 0.000000641 -0.000003359 -0.000004511 0.000000891 0.000003106 -0.000004410 -0.000000664 -0.000003500 -0.000005039 0.000001302 0.000003796 0.000004653 0.000000260 -0.000002872 0.000004367 0.000000630 -0.000004591 0.000003168 0.000000106 0.000002564 0.000003729 0.000000846 -0.000003518 -0.000003528 -0.000000882 0.000002753 -0.000002098 -0.000000676 0.000003080 -0.000003991 -0.000000660 -0.000002871 -0.000004911 0.000003403 0.000006261 0.000004103 0.000002173 -0.000001330 0.000005614 0.000000696 -0.000004488 0.000002660 0.000000397 0.000002276 0.000004350 0.000000754 -0.000000473 -0.000001538 0.000004534 0.000000770 -0.000000164 200.14859999999993 AuxInfo=1/0/N:15,13,11,9,7,5,3,4,6,8,10,12,14,16,1,2/CRV:14.3,16.1/rA:44OO1CCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s2s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000011005 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:15,13,11,9,7,5,3,4,6,8,10,12,14,16,1,2/CRV:14.3,16.1/rA:44OO1CCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s2s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18958.inp" -scrdir="/scratch/" chk=000011005-Freq.chk nprocshared=8 mem=21GB #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 000011005 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000007 0.137484 0.014826 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.095295e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 985.5508290421 216 496 216 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:15,13,11,9,7,5,3,4,6,8,10,12,14,16,1,2/CRV:14.3,16.1/rA:44OO1CCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s2s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320970 0.000000 10.131067 9.338208 0.000000 8.884232 7.911215 1.545372 0.000000 11.456988 10.471643 1.545352 2.582822 0.000000 7.548924 6.842326 2.582167 1.545319 3.965665 0.000000 12.713647 11.871718 2.582598 3.966004 1.545426 5.164765 0.000000 6.320392 5.373266 3.965123 2.581990 5.164812 1.545243 6.511505 0.000000 14.033625 13.041224 3.966148 5.165884 2.583062 6.512182 1.545490 7.747874 0.000000 4.968044 4.447844 5.163087 3.964304 6.510477 2.580920 7.745684 1.545205 9.077536 0.000000 15.296725 14.423209 5.165691 6.512835 3.966464 7.747857 2.583093 9.078907 1.545462 10.328776 0.000000 3.789162 2.917530 6.504825 5.157292 7.740112 3.959626 9.071503 2.575305 10.323173 1.544431 11.645750 0.000000 16.612437 15.615342 6.513061 7.749089 5.166267 9.079574 3.966789 10.331078 2.583204 11.651862 1.545969 12.906376 0.000000 2.408902 2.483044 7.722260 6.488426 9.054833 5.140098 10.304854 3.944128 11.628683 2.559185 12.887944 1.540334 14.206061 0.000000 17.873388 16.978717 7.742381 9.074438 6.507765 10.324546 5.159785 11.647356 3.961709 12.905463 2.576697 14.217221 1.544179 15.464624 0.000000 1.407342 1.250117 9.037140 7.710534 10.293309 6.469223 11.611904 5.128625 12.876338 3.921571 14.190036 2.553667 15.459522 1.515748 16.763622 0.000000 10.189521 9.542978 1.110311 2.180054 2.179951 2.810591 2.810974 4.252406 4.253413 5.280604 5.283413 6.683738 6.691661 7.800182 7.820700 9.161526 0.000000 10.188736 9.552651 1.110322 2.180125 2.179995 2.810647 2.810979 4.253133 4.253730 5.280988 5.283417 6.685374 6.692177 7.800959 7.820763 9.165379 1.775875 0.000000 9.018774 7.894148 2.180023 1.110213 2.811419 2.180169 4.253786 2.811192 5.284175 4.252671 6.692110 5.275868 7.828633 6.669843 9.204570 7.796489 3.095532 2.535621 0.000000 9.019711 7.882526 2.180019 1.110226 2.811404 2.180150 4.253756 2.810192 5.283908 4.252249 6.692073 5.273870 7.828170 6.668985 9.204480 7.792025 2.535487 3.095588 1.775722 0.000000 11.562677 10.450283 2.180174 2.811577 1.110289 4.253700 2.180059 5.282884 2.811330 6.690016 4.254062 7.818576 5.283800 9.185393 6.687581 10.354803 2.535575 3.095639 3.134635 2.583147 0.000000 11.561984 10.459100 2.180160 2.811596 1.110277 4.253729 2.180043 5.283451 2.811769 6.690314 4.254054 7.819963 5.284430 9.186050 6.687645 10.358203 3.095590 2.535640 2.583194 3.134662 1.775759 0.000000 7.628476 7.120632 2.809800 2.179750 4.252416 1.110321 5.281551 2.180310 6.689976 2.809949 7.825678 4.248509 9.207429 5.257737 10.382225 6.643218 2.580932 3.132671 3.095452 2.535693 4.445676 4.787094 0.000000 7.626320 7.132135 2.810767 2.179831 4.253115 1.110329 5.282607 2.180429 6.691036 2.809602 7.826756 4.249745 9.208737 5.257784 10.383359 6.647262 3.134116 2.582038 2.535072 3.095503 4.787695 4.445953 1.776077 0.000000 12.759769 12.033041 2.810837 4.253374 2.180088 5.282235 1.110310 6.689930 2.180119 7.824033 2.811818 9.200200 4.254386 10.362881 5.277209 11.708504 2.582051 3.133616 4.787698 4.446276 2.535780 3.095567 5.162983 5.460989 0.000000 12.759634 12.041065 2.811292 4.253709 2.180132 5.282745 1.110319 6.690772 2.180156 7.824778 2.811371 9.201802 4.254599 10.363956 5.276821 11.711953 3.134333 2.582543 4.446443 4.787975 3.095616 2.535455 5.460281 5.164581 1.775764 0.000000 6.507102 5.346610 4.253361 2.810663 5.283337 2.180090 6.691370 1.109968 7.827875 2.179993 9.209114 2.803666 10.391578 4.234840 11.749816 5.255699 4.787134 4.446712 2.582896 3.132926 5.461865 5.166089 3.095740 2.536179 7.042352 6.815835 0.000000 6.509132 5.331132 4.252963 2.811078 5.283231 2.180062 6.690849 1.109976 7.827415 2.179925 9.208541 2.801510 10.390858 4.234262 11.749174 5.250223 4.444890 4.787431 3.135196 2.582250 5.165396 5.462899 2.535522 3.095810 6.814155 7.042660 1.775422 0.000000 14.119636 13.031192 4.254035 5.284034 2.811532 6.691673 2.180255 7.827544 1.110336 9.207535 2.180034 10.383279 2.811774 11.731309 4.250639 12.928386 4.787864 4.446882 5.166405 5.462637 3.134005 2.583212 7.042117 6.815547 3.095727 2.536004 7.749300 7.949751 0.000000 14.120186 13.024331 4.254032 5.284247 2.811968 6.691642 2.180268 7.827306 1.110350 9.207305 2.180064 10.382340 2.811048 11.730780 4.250551 12.925738 4.446116 4.788149 5.463443 5.166344 2.583198 3.135410 6.814466 7.043099 2.535566 3.095770 7.949810 7.748592 1.775830 0.000000 5.086286 4.882209 5.279798 4.250327 6.687864 2.808407 7.823397 2.178823 9.205142 1.110443 10.386724 2.183401 11.751272 2.789385 12.951190 4.209708 5.458937 5.161565 4.442814 4.785066 7.040123 6.812146 3.133144 2.579526 7.944851 7.744108 2.533560 3.094641 9.296099 9.464322 0.000000 5.090930 4.868105 5.277470 4.249284 6.686138 2.806528 7.820909 2.178725 9.202973 1.110448 10.384159 2.182994 11.748784 2.790464 12.948542 4.205320 5.158793 5.455787 4.784512 4.442932 6.811161 7.038765 2.577861 3.129565 7.740842 7.942387 3.094619 2.534841 9.462435 9.294248 1.776800 0.000000 15.336396 14.557717 5.284723 6.693068 4.255398 7.827927 2.812668 9.209081 2.181048 10.388957 1.110356 11.747644 2.179802 12.935696 2.803008 14.270558 5.166500 5.462859 7.044851 6.817586 4.448401 4.789379 7.747431 7.949337 2.584449 3.134919 9.468543 9.300010 3.096256 2.536711 10.479671 10.325289 0.000000 15.336658 14.564450 5.285484 6.693504 4.255597 7.828717 2.813383 9.209936 2.181089 10.389926 1.110362 11.749152 2.179882 12.936943 2.802469 14.273656 5.464237 5.167279 6.817558 7.045234 4.789568 4.447813 7.949250 7.749317 3.136773 2.584736 9.301401 9.468820 2.536136 3.096313 10.328843 10.477766 1.775809 0.000000 4.090054 2.834939 6.691659 5.283804 7.827540 4.255025 9.208602 2.812710 10.390811 2.184729 11.754614 1.106866 12.962016 2.175033 14.308269 2.784599 6.815153 7.043981 5.463248 5.164974 7.748120 7.950109 4.448199 4.790077 9.298356 9.467694 3.134952 2.582725 10.483460 10.331316 3.100516 2.543079 11.826527 11.960269 0.000000 4.086053 2.858980 6.692259 5.283022 7.827419 4.255243 9.209391 2.811132 10.391153 2.184531 11.755509 1.106956 12.962701 2.175243 14.309267 2.792334 7.043006 6.818871 5.166204 5.458691 7.947331 7.749391 4.789190 4.451480 9.466910 9.301735 2.583319 3.129346 10.332597 10.482073 2.544621 3.100124 11.959673 11.829496 1.767680 0.000000 16.682426 15.604183 6.689513 7.825526 5.281335 9.206407 4.251751 10.388168 2.808797 11.750675 2.178297 12.951728 1.109295 14.287449 2.182195 15.500139 7.040687 6.814091 7.746927 7.946941 5.459279 5.163734 9.463580 9.297030 4.785926 4.445197 10.329821 10.480414 2.580522 3.131024 11.820050 11.950315 3.093528 2.533874 13.033534 12.913114 0.000000 16.682600 15.598459 6.689252 7.825636 5.281664 9.206112 4.251531 10.387889 2.809260 11.750215 2.178239 12.950837 1.109315 14.286729 2.182282 15.497759 6.812597 7.040933 7.948109 7.746566 5.163420 5.461099 9.295118 9.464569 4.443884 4.785926 10.481011 10.328813 3.133028 2.580222 11.952310 11.817284 2.533182 3.093554 12.911537 13.032915 1.774534 0.000000 2.614032 3.181037 7.832268 6.697477 9.214343 5.288952 10.395105 4.261080 11.760023 2.818348 12.966254 2.197759 14.319341 1.107882 15.534695 2.133540 7.952830 7.752859 6.822756 7.049180 9.473371 9.306145 5.467011 5.170825 10.485697 10.335400 4.454690 4.794593 11.832334 11.964213 2.591309 3.141436 13.040198 12.920135 3.104734 2.551937 14.376160 14.484435 0.000000 2.628315 3.169421 7.823417 6.691149 9.206997 5.280609 10.385996 4.256395 11.752003 2.811012 12.956994 2.196678 14.310838 1.108140 15.525300 2.132408 7.743086 7.942084 7.044033 6.818934 9.300597 9.466904 5.162171 5.455273 10.325122 10.475707 4.791022 4.453904 11.956883 11.825541 3.128988 2.584346 12.909558 13.030797 2.555472 3.104317 14.476769 14.368172 1.763184 0.000000 17.946377 17.130106 7.861161 9.241948 6.724102 10.423718 5.317003 11.786881 4.283637 12.992661 2.842464 14.338842 2.197909 15.543445 1.106541 16.870096 7.782110 7.982881 9.499872 9.331765 6.846724 7.074076 10.363042 10.515833 5.200060 5.495583 11.990939 11.857523 4.814337 4.473365 13.065541 12.940901 2.615618 3.163211 14.404449 14.514705 3.108322 2.548609 15.636089 15.525176 0.000000 17.947189 17.136121 7.862358 9.242671 6.724594 10.424953 5.318150 11.787980 4.283930 12.994052 2.843447 14.340524 2.197931 15.545084 1.106544 16.873189 7.984870 7.783399 9.331842 9.500474 7.074464 6.846266 10.516410 10.365435 5.498158 5.200859 11.858944 11.991381 4.472625 4.814499 12.944960 13.064298 3.165676 2.616131 14.515374 14.407353 2.547757 3.108387 15.536257 15.627398 1.785612 0.000000 18.793863 17.819933 8.673462 9.945269 7.363365 11.250578 6.100328 12.526702 4.782170 13.828395 3.540599 15.101719 2.205281 16.385765 1.105692 17.653901 8.791059 8.791626 10.022585 10.022057 7.466418 7.467071 11.340339 11.341780 6.267056 6.267301 12.588929 12.588047 4.940151 4.939364 13.901230 13.898493 3.819498 3.819657 15.160293 15.161279 2.531499 2.530840 16.479060 16.470038 1.787505 1.787501 0.000000 0.995961 2.389298 10.965329 9.667061 12.248712 8.387039 13.545580 7.087052 14.830990 5.813558 16.127092 4.516390 17.413656 3.274706 18.702828 1.970796 11.052192 11.053736 9.753770 9.752077 12.316234 12.317615 8.501602 8.502412 13.615504 13.617217 7.203746 7.202374 14.888080 14.886974 5.979993 5.980620 16.187217 16.188961 4.688911 4.689584 17.459558 17.458394 3.531799 3.540323 18.793276 18.795289 19.604411 0.000000 C14H28O2 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 0 200.14859999999993 AuxInfo=1/0/N:15,13,11,9,7,5,3,4,6,8,10,12,14,16,1,2/CRV:14.3,16.1/rA:44OO1CCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s2s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 4.1258207 0.0660968 0.0654024 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= 11628 NPrTT= 57036 LenC2= 8354 LenP2D= 26072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.13D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 189 190 192 194 194 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -699.314324300725 -699.490506839791 -0.176182539067 -699.645874965053 -0.155368125262 -698.235472322585 1.410402642469 -699.651349047548 -1.415876724963 -699.811483885221 -0.160134837673 -699.812202609401 -0.000718724180 -699.813052932264 -0.000850322863 -699.813077901040 -0.000024968776 -699.813534118206 -0.000456217167 -699.813533099397 0.000001018809 -699.813534357669 -0.000001258272 -699.813534384745 -0.000000027076 -699.813534394105 -0.000000009360 -699.813534395946 -0.000000001841 -699.813534396002 -0.000000000056 -699.813534395982 0.000000000020 -699.813534396 17 6.960336130241e+02 -3.599162992217e+03 1.217765015755e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905812. IVT= 161998 IEndB= 161998 NGot= 2818572288 MDV= 2543775525 LenX= 2543775525 LenY= 2543728428 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279756660. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 9.73D-15 1.00D-09 XBig12= 1.52D+02 4.48D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 9.73D-15 1.00D-09 XBig12= 5.01D+01 1.58D+00. 132 vectors produced by pass 2 Test12= 9.73D-15 1.00D-09 XBig12= 1.51D-01 6.78D-02. 130 vectors produced by pass 3 Test12= 9.73D-15 1.00D-09 XBig12= 8.13D-05 9.11D-04. 48 vectors produced by pass 4 Test12= 9.73D-15 1.00D-09 XBig12= 5.92D-09 8.18D-06. 4 vectors produced by pass 5 Test12= 9.73D-15 1.00D-09 XBig12= 3.80D-13 7.15D-08. 1 vectors produced by pass 6 Test12= 9.73D-15 1.00D-09 XBig12= 1.49D-16 1.06D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 579 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.511 0.319 141.647 -0.052 -0.050 122.676 243.406 3.756 258.811 -0.115 -0.500 217.357 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1579.900S 2017-04-16T23:01:38.000+02:00 -18.80896 -18.76737 -10.03782 -9.91689 -9.89577 -9.89183 -9.88707 -9.88541 -9.88451 -9.88388 -9.88318 -9.88254 -9.88228 -9.88196 -9.88181 -9.87648 -1.01497 -0.93517 -0.73737 -0.72636 -0.71364 -0.69504 -0.67129 -0.64318 -0.61204 -0.58019 -0.55030 -0.52496 -0.51599 -0.51056 -0.50555 -0.50367 -0.44211 -0.43852 -0.42559 -0.41530 -0.41014 -0.40033 -0.38225 -0.37795 -0.37464 -0.36290 -0.35961 -0.35650 -0.34338 -0.34073 -0.33287 -0.32323 -0.31848 -0.31381 -0.30398 -0.29755 -0.28911 -0.28573 -0.27964 -0.27962 -0.27720 -0.27491 -0.27286 -0.27271 -0.26924 -0.26795 -0.24826 -0.23290 -0.05051 0.03882 0.07996 0.08604 0.08723 0.08954 0.09369 0.10287 0.11013 0.11968 0.12337 0.13602 0.13612 0.14474 0.14714 0.14775 0.15196 0.15315 0.16037 0.16380 0.16815 0.17491 0.17970 0.18040 0.18283 0.18645 0.19099 0.19148 0.19636 0.19874 0.20059 0.20255 0.21211 0.21539 0.22159 0.23027 0.23289 0.23440 0.23878 0.24342 0.24863 0.25339 0.25832 0.27658 0.27760 0.28028 0.28185 0.29580 0.30317 0.30888 0.31117 0.31221 0.31251 0.32639 0.33037 0.33279 0.34896 0.35866 0.36358 0.36463 0.38490 0.38933 0.39078 0.39114 0.40228 0.42410 0.42692 0.43649 0.44220 0.46390 0.46842 0.47151 0.48952 0.50106 0.50537 0.50817 0.51454 0.51772 0.52198 0.54213 0.55241 0.55776 0.57429 0.60883 0.62448 0.63982 0.65199 0.71489 0.74390 0.78687 0.80499 0.83443 0.83752 0.85299 0.87195 0.88614 0.90627 0.92378 0.94714 0.94954 0.96634 0.97029 0.97411 0.99190 0.99989 1.00296 1.00494 1.02610 1.02795 1.04751 1.05103 1.08311 1.08655 1.10664 1.11081 1.11684 1.12568 1.14510 1.14834 1.17088 1.17647 1.18113 1.18196 1.18290 1.19278 1.20680 1.21490 1.26095 1.32204 1.34313 1.38189 1.44132 1.50696 1.56228 1.57528 1.67827 22.39128 22.49080 22.53115 22.56196 22.58469 22.60625 22.62750 22.64648 22.66170 22.67274 22.68292 22.69220 22.69557 22.69690 41.45267 41.52201 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 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.418244 -0.231033 -0.385699 -0.386190 -0.384987 -0.384053 -0.381956 -0.385254 -0.372968 -0.368738 -0.353369 -0.376345 -0.356791 -0.487908 -0.696665 0.170606 0.193338 0.193349 0.194394 0.194373 0.193268 0.193277 0.193130 0.193168 0.191767 0.191774 0.196345 0.196374 0.189461 0.189444 0.191318 0.191139 0.187530 0.187535 0.218345 0.217331 0.194807 0.194802 0.252283 0.252055 0.209560 0.209571 0.214946 0.374907 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 O O C C C C C C C C C C C C C C -0.043336 -0.231033 0.000989 0.002577 0.001559 0.002245 0.001585 0.007465 0.005937 0.013719 0.021696 0.059332 0.032818 0.016430 -0.062587 0.170606 0.00000 1.94337852e-01 -5.65112666e-01 4.82685624e-03 2.16511106e+02 3.19083138e-01 1.41647298e+02 -5.19533924e-02 -4.99440501e-02 1.22676331e+02 -2.9145 -0.0017 0.0007 0.0010 6.9267 13.3088 19.2759 20.9099 40.2210 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8551 20.9045 34.4532 41.1822 58.3527 60.2987 71.9138 84.8774 105.0695 110.7975 114.3169 136.5715 138.6084 141.3880 159.3761 160.8752 178.5188 224.3070 243.7768 281.8243 326.7718 394.7180 408.0491 470.1759 485.0603 500.1335 510.0389 588.5153 634.9397 722.3848 723.5845 725.0539 731.3653 746.8544 773.7436 810.7598 854.4356 856.5033 886.8722 902.1940 950.8016 978.2882 984.0933 996.2104 1007.4079 1022.3903 1032.4887 1036.7785 1055.3706 1067.5530 1075.6408 1079.9611 1082.8680 1083.5149 1098.1690 1117.3837 1124.4047 1181.5448 1198.6549 1201.3654 1221.4301 1224.9892 1241.7246 1245.2177 1260.0513 1266.8800 1278.9243 1281.8542 1283.4651 1285.8130 1293.3515 1295.3453 1300.8881 1301.9196 1304.2092 1325.0612 1342.2614 1353.1257 1354.7656 1357.1402 1359.5600 1372.7422 1387.7102 1438.1002 1460.8179 1460.9281 1463.4413 1463.8592 1465.5837 1467.8871 1472.1031 1475.7387 1476.6763 1481.2570 1485.5226 1488.8855 1490.5875 1669.5689 2949.6984 2949.8915 2951.0964 2951.4897 2952.8350 2954.0112 2957.9324 2962.3872 2966.3692 2969.3936 2971.5730 2982.7263 2985.0530 2986.7251 2988.4206 2993.0217 2996.2827 2999.2328 3008.1262 3018.0737 3027.0495 3031.7920 3037.7966 3044.0293 3062.4830 3068.1431 3070.3721 3512.4918 4.6452 4.6780 3.7618 3.5969 4.0389 1.7522 2.6786 1.6552 2.4673 4.2703 1.7339 2.2308 5.1487 1.8414 2.1146 1.9506 3.9794 1.1365 3.8256 4.4267 3.4037 4.0098 3.1722 3.3042 3.1648 1.7625 3.0871 4.6605 1.3314 1.0591 1.0628 1.0812 1.1071 1.1488 1.2018 1.2462 1.2742 4.8292 1.9033 1.2682 1.2361 5.5467 4.4437 1.1713 4.5286 3.0307 1.0753 3.6438 2.7886 2.6604 2.6383 2.0309 2.1619 2.2564 2.6786 1.4418 3.1636 1.9101 1.6277 1.2639 1.4493 1.3252 1.3950 1.3379 1.3822 1.2534 1.0278 1.3703 1.1228 1.0680 1.0824 1.1146 1.1045 1.1127 1.3907 1.4331 1.4916 1.5996 1.6779 1.6609 1.6388 1.8384 1.2172 1.0845 1.0730 1.0727 1.0691 1.0714 1.0636 1.0804 1.0820 1.0426 1.0835 1.0886 1.0934 1.0962 1.0983 8.2272 1.0585 1.0584 1.0590 1.0588 1.0591 1.0595 1.0595 1.0591 1.0585 1.0583 1.0368 1.0959 1.0967 1.0612 1.0979 1.0996 1.0596 1.1016 1.1033 1.1042 1.1033 1.1014 1.1044 1.1045 1.1032 1.1007 1.0993 1.0639 0.0010 0.0012 0.0026 0.0036 0.0081 0.0038 0.0082 0.0070 0.0160 0.0309 0.0134 0.0245 0.0583 0.0217 0.0316 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